diff --git a/.github/workflows/clean_artifacts.yml b/.github/workflows/clean_artifacts.yml index a1b3d0d..e73fd08 100644 --- a/.github/workflows/clean_artifacts.yml +++ b/.github/workflows/clean_artifacts.yml @@ -1,6 +1,8 @@ name: 'Delete old artifacts' -on: [push] - +on: + push: + branches: + - master jobs: delete-artifacts: diff --git a/.github/workflows/make.yml b/.github/workflows/make.yml index fa25b6c..a5888e3 100644 --- a/.github/workflows/make.yml +++ b/.github/workflows/make.yml @@ -1,40 +1,29 @@ name: make -on: [push] +permissions: + contents: write + +on: + push: + branches: [master] + pull_request: + branches: [master] + workflow_dispatch: + inputs: + publish: + description: 'Upload to GitHub Release?' + required: false + default: 'false' # 手动触发默认不发布 + type: choice + options: ['false','true'] + env: # Customize the CMake build type here (Release, Debug, RelWithDebInfo, etc.) BUILD_TYPE: Release jobs: - create_release: - runs-on: ubuntu-latest - outputs: - upload_url: ${{ steps.create_release.outputs.upload_url }} - steps: - - name: GitHub Tag - id: tag_release - # You may pin to the exact commit or the version. - # uses: mathieudutour/github-tag-action@1bab3ab0712cafa42b54c512453487b89bb06504 - uses: mathieudutour/github-tag-action@v6.1 - with: - # Required for permission to tag the repo. - github_token: ${{ secrets.GITHUB_TOKEN }} - # Which type of bump to use when none explicitly provided (default: `patch`). - # default_bump: # optional, default is patch - - - name: Create Release - id: create_release - uses: actions/create-release@v1 - env: - GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} # This token is provided by Actions, you do not need to create your own token - with: - tag_name: ${{ steps.tag_release.outputs.new_tag }} - release_name: Release ${{ steps.tag_release.outputs.new_tag }} - draft: false - prerelease: false manylinux-build: - needs: [create_release] runs-on: ubuntu-latest strategy: fail-fast: false @@ -44,77 +33,65 @@ jobs: container: manylinux2014_x86_64 compiler: gfortran makefile: Makefile.am - # - name: gfortran-parallel - # container: manylinux2014_x86_64 - # compiler: gfortran - # makefile: Makefile_parallel.am - # F2C fails the test on manylinux for some reason , f2c] - - container: - image: quay.io/pypa/${{ matrix.container }} steps: - - run: yum install -y zip python3-pip python3-devel - - run: git clone https://github.com/AWehrhahn/SMElib . - - name: Install F2C & Compile libf2c.a - if: matrix.compiler == 'f2c' - run: | - yum install -y f2c wget - cd libf2c - wget https://www.netlib.org/f2c/libf2c.zip - unzip libf2c.zip -d f2c - cd f2c - cp ../makefile.u Makefile - make - cp libf2c.a /usr/local/lib/ - cd ../.. - - name: Replace Makefile - if: matrix.makefile != 'Makefile.am' - run: rm Makefile.am && mv ${{ matrix.makefile }} Makefile.am - - name: Run F2C - if: matrix.compiler == 'f2c' - run: f2c -w -a -C++ -Nn1604 -Nq1200 -dsrc/eos/ src/eos/*.f & f2c -w -a -C++ -dsrc/sme/ src/sme/*.f - - - run: ./bootstrap && ./configure --prefix=$PWD - - run: make install - - - name: Copy libgfortran - if: matrix.compiler == 'gfortran' - run: | - ls -l $(dirname $(make -s flib_source)) - make -s flib_target - cp -v $(readlink -f $(make -s flib_source)) $(make -s flib_target) - - - run: ls lib - - run: zip -r ${{ matrix.container }}-${{ matrix.name }} lib share - - - name: Install Requirements - run: | - pip3 install -r test/requirements.txt - cd pymodule - python3 setup.py build_ext --inplace - - - run: python3 -m pytest - - - name: Upload Debug Spectrum - uses: actions/upload-artifact@v2 - with: - name: debug_radiative_transfer_${{ matrix.container }}-${{ matrix.name }}.npz - path: ./debug_radiative_transfer.npz + - uses: actions/checkout@v4 - - name: Upload Release Asset - id: upload-release-asset - uses: actions/upload-release-asset@v1 + - name: Build & test inside manylinux env: - GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + DOCKER_IMAGE: quay.io/pypa/${{ matrix.container }} + MAKEFILE: ${{ matrix.makefile }} + COMPILER: ${{ matrix.compiler }} + OUT_ZIP: ${{ matrix.container }}-${{ matrix.name }}.zip + run: | + set -eux + docker pull "$DOCKER_IMAGE" + docker run --rm \ + -v "$GITHUB_WORKSPACE":/work -w /work \ + "$DOCKER_IMAGE" \ + bash -lc ' + set -eux + yum install -y zip python3-pip python3-devel + # git clone https://github.com/MingjieJian/SMElib . + + # Replace Makefile (optinal) + if [ "${{ matrix.makefile }}" != "Makefile.am" ]; then + rm -f Makefile.am + mv "${{ matrix.makefile }}" Makefile.am + fi + ./bootstrap + ./configure --prefix=$PWD + make install + + # Copy libgfortran + if [ "${{ matrix.compiler }}" = "gfortran" ]; then + make -s flib_target + cp -v "$(readlink -f "$(make -s flib_source)")" "$(make -s flib_target)" + fi + ls -l lib + zip -r "${{ matrix.container }}-${{ matrix.name }}.zip" lib share + ' + + - name: Test library + run: | + pip3 install -r test/requirements.txt + cd pymodule + python setup.py build_ext --inplace + cd .. + python -m pytest + + - name: Upload build artifacts + uses: actions/upload-artifact@v4 with: - upload_url: ${{ needs.create_release.outputs.upload_url }} # This pulls from the CREATE RELEASE step above, referencing it's ID to get its outputs object, which include a `upload_url`. See this blog post for more info: https://jasonet.co/posts/new-features-of-github-actions/#passing-data-to-future-steps - asset_path: ./${{ matrix.container }}-${{ matrix.name }}.zip - asset_name: ${{ matrix.container }}-${{ matrix.name }}.zip - asset_content_type: application/zip + name: ${{ matrix.name }} + path: | + ./*.zip + ./debug_radiative_transfer.npz + ./sme_synth.stdout.txt + ./sme_synth.params + if-no-files-found: ignore build: - needs: create_release strategy: fail-fast: false matrix: @@ -124,11 +101,6 @@ jobs: packages: gfortran python3-dev outputs: lib share makefile: Makefile.am - # - name: ubuntu-f2c - # runs_on: ubuntu-latest - # packages: f2c - # outputs: lib share python3-dev - # makefile: Makefile_f2c.am - name: windows-gfortran runs_on: ubuntu-latest packages: gfortran mingw-w64 mingw-w64-tools mingw-w64-common gfortran-mingw-w64 gfortran-mingw-w64-x86-64 gcc-mingw-w64 gcc-mingw-w64-x86-64 g++-mingw-w64 g++-mingw-w64-x86-64 python3-dev @@ -137,35 +109,18 @@ jobs: config_flags: --build=x86_64-pc-linux-gnu --host=x86_64-w64-mingw32 outputs: bin share makefile: Makefile.am - # F2C doesn't work for Windows, use gfortran instead - # will figure this out when possible - # - name: windows-f2c - # runs_on: ubuntu-latest - # packages: f2c mingw-w64 mingw-w64-tools mingw-w64-common gcc-mingw-w64 gcc-mingw-w64-x86-64 g++-mingw-w64 g++-mingw-w64-x86-64 - # cxx: x86_64-w64-mingw32-gcc - # config_flags: --build=x86_64-pc-linux-gnu --host=x86_64-w64-mingw32 - # outputs: bin share - - name: macos-gfortran - runs_on: macos-11 - packages: automake libtool - cxx: gcc-9 - f77: gfortran-9 - outputs: lib share - makefile: Makefile.am - - name: macos-12-gfortran - runs_on: macos-12 - packages: automake libtool - cxx: gcc-11 - f77: gfortran-11 + # - name: macos-x86_64-gfortran + # runs_on: macos-13 + # arch: x86_64 + # packages: automake libtool gcc + # outputs: lib share + # makefile: Makefile.am + - name: macos-arm64-gfortran + runs_on: macos-15 + arch: arm64 + packages: automake libtool gcc outputs: lib share makefile: Makefile.am - # F2C also fails on MacOSX, because the F2C library is difficult to install - #- name: macos-f2c - # runs_on: macos-latest - # taps: FranklinChen/tap - # packages: automake libtool - # cxx: gcc-9 - # outputs: lib share # The CMake configure and build commands are platform agnostic and should work equally # well on Windows or Mac. You can convert this to a matrix build if you need @@ -176,72 +131,194 @@ jobs: steps: - uses: actions/checkout@v2 - - name: Install packages + - name: Install packages (Ubuntu) if: matrix.runs_on == 'ubuntu-latest' run: sudo apt-get install -y ${{ matrix.packages }} - - name: Install packages - if: matrix.runs_on == 'macos-11' || matrix.runs_on == 'macos-12' - run: brew tap ${{ matrix.taps }} && brew install ${{ matrix.packages }} - - - name: Install F2C - if: matrix.name == 'macos-f2c' - run: brew install --verbose --HEAD franklinchen/tap/f2c - - - name: Run F2C - if: matrix.name == 'ubuntu-f2c' || matrix.name == 'windows-f2c' || matrix.name == 'macos-f2c' - run: f2c -w -a -C++ -Nn1604 -Nq1200 -dsrc/eos/ src/eos/*.f & f2c -w -a -C++ -dsrc/sme/ src/sme/*.f + - name: Install packages (MacOS) + if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' + run: | + brew update + brew tap ${{ matrix.taps }} + brew install ${{ matrix.packages }} + - name: Select GNU compilers (macOS) + if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' + run: | + BREW_PREFIX="$(brew --prefix)" + # gfortran 通常有无版本号两个名字,取到主版本号以匹配 gcc/g++ + FVER="$($BREW_PREFIX/bin/gfortran -dumpversion | cut -d. -f1 || echo 14)" + echo "CC=$BREW_PREFIX/bin/gcc-$FVER" >> $GITHUB_ENV + echo "CXX=$BREW_PREFIX/bin/g++-$FVER" >> $GITHUB_ENV + # gfortran 可能有无版本号,可都尝试 + if [ -x "$BREW_PREFIX/bin/gfortran-$FVER" ]; then + echo "FC=$BREW_PREFIX/bin/gfortran-$FVER" >> $GITHUB_ENV + echo "F77=$BREW_PREFIX/bin/gfortran-$FVER" >> $GITHUB_ENV + else + echo "FC=$BREW_PREFIX/bin/gfortran" >> $GITHUB_ENV + echo "F77=$BREW_PREFIX/bin/gfortran" >> $GITHUB_ENV + fi + # 架构与最小系统版本:按矩阵 arch 区分 + if [ "${{ matrix.arch }}" = "x86_64" ]; then + echo "CFLAGS=-O3 -arch x86_64 -mmacosx-version-min=11.0" >> $GITHUB_ENV + echo "CXXFLAGS=-O3 -arch x86_64 -mmacosx-version-min=11.0" >> $GITHUB_ENV + echo "FFLAGS=-O3 -arch x86_64 -mmacosx-version-min=11.0" >> $GITHUB_ENV + echo "LDFLAGS=-arch x86_64 -mmacosx-version-min=11.0" >> $GITHUB_ENV + else + echo "CFLAGS=-O3 -arch arm64 -mmacosx-version-min=12.0" >> $GITHUB_ENV + echo "CXXFLAGS=-O3 -arch arm64 -mmacosx-version-min=12.0" >> $GITHUB_ENV + echo "FFLAGS=-O3 -arch arm64 -mmacosx-version-min=12.0" >> $GITHUB_ENV + echo "LDFLAGS=-arch arm64 -mmacosx-version-min=12.0" >> $GITHUB_ENV + fi - name: Replace Makefile.am if: matrix.makefile != 'Makefile.am' run: | rm Makefile.am mv ${{ matrix.makefile }} Makefile.am - - - name: Replace Makefile.am - if: matrix.name == 'macos-f2c' - run: rm Makefile.am && mv Makefile_mac.am Makefile.am - - name: Copy F2C headers - if: matrix.name == 'windows-f2c' - run: cp /usr/include/f2c.h src/eos/ & cp /usr/include/f2c.h src/sme/ - - - name: Run Bootstrap and Configure + - name: Run Bootstrap, Configure and install (Ubuntu) + if: matrix.runs_on == 'ubuntu-latest' env: CXX: ${{ matrix.cxx }} F77: ${{ matrix.f77 }} - run: ./bootstrap && ./configure --prefix=$PWD ${{ matrix.config_flags }} + run: | + ./bootstrap + ./configure --prefix=$PWD ${{ matrix.config_flags }} + make install - - name: Install + - name: Run Bootstrap, Configure and install (MacOS) + if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' env: - CXX: ${{ matrix.cxx }} - F77: ${{ matrix.f77 }} - run: make install - - - name: Fix dylib names - if: matrix.runs_on == 'macos-11' || matrix.runs_on == 'macos-12' + CC: ${{ env.CC }} + CXX: ${{ env.CXX }} + FC: ${{ env.FC }} + F77: ${{ env.F77 }} + CFLAGS: ${{ env.CFLAGS }} + CXXFLAGS: ${{ env.CXXFLAGS }} + FFLAGS: ${{ env.FFLAGS }} + LDFLAGS: ${{ env.LDFLAGS }} + run: | + ./bootstrap + ./configure --prefix=$PWD ${{ matrix.config_flags }} + make install + if [ -f lib/sme_synth.so.darwin.aarch64.64 ]; then + echo 'Moving aarch to arm' + mv -v lib/sme_synth.so.darwin.aarch64.64 lib/sme_synth.so.darwin.arm64.64 + fi + ls lib + + - name: Manage dependence libraries (MacOS; fix dylib names) + if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' run: | + set -eux cd lib + + otool -L libsme.dylib + + # 这些依赖随包一起带 + need_deps=(libgfortran.5.dylib libquadmath.0.dylib libstdc++.6.dylib libgcc_s.1.1.dylib) + + # 1) 尽量从编译器位置把依赖拷到当前目录 + copy_from_cc() { # $1=命令($FC/$CXX), $2=库名 + local p + p="$($1 -print-file-name=$2 2>/dev/null || true)" + [ -n "$p" ] && [ -f "$p" ] && cp -v "$p" . || true + } + copy_from_cc "$FC" libgfortran.5.dylib || copy_from_cc "$FC" libgfortran.dylib + copy_from_cc "$FC" libquadmath.0.dylib || copy_from_cc "$FC" libquadmath.dylib + copy_from_cc "$CXX" libstdc++.6.dylib + copy_from_cc "$FC" libgcc_s.1.1.dylib + + # 若只有无版本号的 gfortran,补个软链(更推荐拿到真的 .5) + [ -f libgfortran.5.dylib ] || { [ -f libgfortran.dylib ] && ln -sf libgfortran.dylib libgfortran.5.dylib; } + + # 2) 把这些依赖库自身的 id 设为相对路径 + for d in "${need_deps[@]}"; do + [ -f "$d" ] && install_name_tool -id "@loader_path/$d" "$d" || true + done + + # 3) 针对每个目标,把“旧路径”自动查出后改为 @loader_path/xxx + fix_dep() { # $1=target, $2=库名(含版本) + local tgt="$1" dep="$2" repl="@loader_path/$2" old + [ -f "$tgt" ] || return 0 + old="$(otool -L "$tgt" | awk -v d="$dep" '$1 ~ d {print $1; exit}')" + [ -n "$old" ] && install_name_tool -change "$old" "$repl" "$tgt" || true + } + + for T in libsme.dylib libsme.5.dylib sme_synth.so.darwin.*; do + fix_dep "$T" libgfortran.5.dylib + fix_dep "$T" libquadmath.0.dylib + fix_dep "$T" libstdc++.6.dylib + fix_dep "$T" libgcc_s.1.1.dylib + done + + for old in \ + "$($CXX -print-file-name=libstdc++.6.dylib 2>/dev/null || true)" \ + /opt/homebrew/opt/gcc/lib/gcc/current/libstdc++.6.dylib \ + /usr/local/opt/gcc/lib/gcc/current/libstdc++.6.dylib + do + [ -n "$old" ] && install_name_tool -change "$old" "@loader_path/libstdc++.6.dylib" libsme.dylib || true + done + + # libgfortran 可能还依赖 quadmath/gcc_s,也一并改 + fix_dep libgfortran.5.dylib libquadmath.0.dylib + fix_dep libgfortran.5.dylib libgcc_s.1.1.dylib + + # 4) 验证:不应再出现 /opt/homebrew 或 /usr/local/opt + echo "== deps of libsme.dylib ==" && otool -L libsme.dylib + otool -L libsme.dylib | grep -E '(/opt/homebrew|/usr/local/opt)' && { echo "!! still absolute path"; exit 1; } || true + + # # 拷贝 gfortran/quadmath/gcc_s/stdc++ 动态库 + # copy_one() { + # local name="$1" + # local p="$($FC -print-file-name=$name || true)" + # [ -f "$p" ] && cp -v "$p" . || true + # } + # copy_one libgfortran.5.dylib + # copy_one libgfortran.dylib + # copy_one libquadmath.dylib + # copy_one libgcc_s.1.1.dylib + + # # libstdc++ 由 g++ 提供(有时路径不同,逐一尝试) + # STDCPP="$($CXX -print-file-name=libstdc++.6.dylib || true)" + # [ -f "$STDCPP" ] && cp -v "$STDCPP" . || true + + # # 用 @rpath/@loader_path 修正 install_name,避免硬编码到 Homebrew 路径 + # fix_id() { [ -f "$1" ] && install_name_tool -id "@rpath/$1" "$1" || true ; } + # fix_id libgfortran.5.dylib + # fix_id libgfortran.dylib + # fix_id libquadmath.dylib + # fix_id libgcc_s.1.1.dylib + # fix_id libstdc++.6.dylib + + # 你的主库名按实际调整(示例:libsme.dylib / libsme.5.dylib) + for target in libsme.dylib libsme.5.dylib; do + [ -f "$target" ] || continue + install_name_tool -id "@rpath/$target" "$target" || true + for dep in libgfortran.dylib libquadmath.dylib libgcc_s.1.1.dylib libstdc++.6.dylib; do + [ -f "$dep" ] || continue + # 将对 Homebrew 绝对路径的引用改到随包的相对位置 + install_name_tool -change "$(otool -L "$target" | awk '/'"$dep"'/ {print $1}')" "@loader_path/$dep" "$target" || true + done + otool -L "$target" || true + done + install_name_tool -id $PWD/libsme.dylib libsme.dylib install_name_tool -id $PWD/libsme.5.dylib libsme.5.dylib - install_name_tool -id $PWD/sme_synth.so.darwin.x86_64.64 sme_synth.so.darwin.x86_64.64 + if [ "${{ matrix.arch }}" = "x86_64" ]; then + install_name_tool -id $PWD/sme_synth.so.darwin.x86_64.64 sme_synth.so.darwin.x86_64.64 + else + install_name_tool -id $PWD/sme_synth.so.darwin.arm64.64 sme_synth.so.darwin.arm64.64 + fi - - name: Copy libgfortran + - name: Manage dependence libraries (Ubuntu; copy libgfortran) if: matrix.name == 'ubuntu-gfortran' run: | make -s flib_source make -s flib_target cp -v $(readlink -f $(make -s flib_source)) $(make -s flib_target) - - name: Copy libgfortran - if: matrix.runs_on == 'macos-11' || matrix.runs_on == 'macos-12' - run: | - make -s flib_source - make -s flib_target - cp -v $(dirname $(make -s flib_source))/$(readlink $(make -s flib_source)) $(make -s flib_target) - - - - name: Copy libgfortran + - name: Copy libgfortran (Windows) if: matrix.name == 'windows-gfortran' run: | ls $(x86_64-w64-mingw32-gfortran --print-file-name=)libgfortran-?.dll @@ -252,35 +329,88 @@ jobs: run: zip -r ${{ matrix.name }} ${{ matrix.outputs }} - name: Archive compiled library - uses: actions/upload-artifact@v2 + uses: actions/upload-artifact@v4 with: - name: library + name: library-${{ matrix.name }} path: ${{ matrix.name }}.zip - - - name: Prepare Test Environment - if: matrix.name != 'windows-gfortran' && matrix.name != 'windows-f2c' + + - name: Test Library + if: matrix.name != 'windows-gfortran' run: | - pip3 install -r test/requirements.txt + python3 -m venv .venv + . .venv/bin/activate + unset CC CXX || true + python -m pip install -U pip setuptools wheel + python -m pip install -r test/requirements.txt cd pymodule - python3 setup.py build_ext --inplace - - - name: Test Library - if: matrix.name != 'windows-gfortran' && matrix.name != 'windows-f2c' - run: python3 -m pytest + python setup.py build_ext --inplace + cd .. + python -m pytest - name: Upload Debug Spectrum - uses: actions/upload-artifact@v2 + uses: actions/upload-artifact@v4 with: name: debug_radiative_transfer_${{matrix.name}}.npz path: ./debug_radiative_transfer.npz - - name: Upload Release Asset - id: upload-release-asset - uses: actions/upload-release-asset@v1 + create_release: + needs: [build, manylinux-build] + if: ${{ (github.event_name == 'push' || + (github.event_name == 'workflow_dispatch' && fromJSON(github.event.inputs.publish || 'false'))) + && needs.build.result == 'success' + && needs['manylinux-build'].result == 'success' }} + runs-on: ubuntu-latest + outputs: + upload_url: ${{ steps.create_release.outputs.upload_url }} + tag: ${{ steps.tag_release.outputs.new_tag }} + steps: + - uses: actions/checkout@v4 + - name: GitHub Tag + id: tag_release + # You may pin to the exact commit or the version.· + # uses: mathieudutour/github-tag-action@1bab3ab0712cafa42b54c512453487b89bb06504 + uses: mathieudutour/github-tag-action@v6.1 + with: + # Required for permission to tag the repo. + github_token: ${{ secrets.GITHUB_TOKEN }} + # Which type of bump to use when none explicitly provided (default: `patch`). + # default_bump: # optional, default is patch + + - name: Create Release + id: create_release + uses: actions/create-release@v1 + env: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} # This token is provided by Actions, you do not need to create your own token + with: + tag_name: ${{ steps.tag_release.outputs.new_tag }} + release_name: Release ${{ steps.tag_release.outputs.new_tag }} + draft: false + prerelease: false + + upload_release_asset: + runs-on: ubuntu-latest + needs: [create_release] + if: ${{ needs.create_release.result == 'success' }} + permissions: + contents: write + steps: + - name: Download all artifacts + uses: actions/download-artifact@v4 + with: + pattern: "*" # 把本次运行里所有 artifact 都拉下来 + path: dist # 统一放到 dist/ + merge-multiple: true # 多个 artifact 合并到一个目录 + + - name: List files to be uploaded + run: | + mv dist/manylinux2014_x86_64-gfortran.zip dist/manylinux2014-x86_64-gfortran.zip + ls -al dist + + - name: Upload all .zip to the release + uses: softprops/action-gh-release@v2 env: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} with: - upload_url: ${{ needs.create_release.outputs.upload_url }} # This pulls from the CREATE RELEASE step above, referencing it's ID to get its outputs object, which include a `upload_url`. See this blog post for more info: https://jasonet.co/posts/new-features-of-github-actions/#passing-data-to-future-steps - asset_path: ./${{ matrix.name }}.zip - asset_name: ${{ matrix.name }}.zip - asset_content_type: application/zip + tag_name: ${{ needs.create_release.outputs.tag }} + prerelease: ${{ github.ref_name != 'master' }} + files: dist/*.zip \ No newline at end of file diff --git a/.github/workflows/make_bak.yml b/.github/workflows/make_bak.yml new file mode 100644 index 0000000..b4551c9 --- /dev/null +++ b/.github/workflows/make_bak.yml @@ -0,0 +1,334 @@ +name: make-bak + +on: + push: + branches: + - dummy +env: + # Customize the CMake build type here (Release, Debug, RelWithDebInfo, etc.) + BUILD_TYPE: Release + +jobs: + create_release: + runs-on: ubuntu-latest + outputs: + upload_url: ${{ steps.create_release.outputs.upload_url }} + steps: + - name: GitHub Tag + id: tag_release + # You may pin to the exact commit or the version. + # uses: mathieudutour/github-tag-action@1bab3ab0712cafa42b54c512453487b89bb06504 + uses: mathieudutour/github-tag-action@v6.1 + with: + # Required for permission to tag the repo. + github_token: ${{ secrets.GITHUB_TOKEN }} + # Which type of bump to use when none explicitly provided (default: `patch`). + # default_bump: # optional, default is patch + + - name: Create Release + id: create_release + uses: actions/create-release@v1 + env: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} # This token is provided by Actions, you do not need to create your own token + with: + tag_name: ${{ steps.tag_release.outputs.new_tag }} + release_name: Release ${{ steps.tag_release.outputs.new_tag }} + draft: false + prerelease: false + + manylinux-build: + needs: [create_release] + runs-on: ubuntu-latest + strategy: + fail-fast: false + matrix: + include: + - name: gfortran + container: manylinux2014_x86_64 + compiler: gfortran + makefile: Makefile.am + # - name: gfortran-parallel + # container: manylinux2014_x86_64 + # compiler: gfortran + # makefile: Makefile_parallel.am + # F2C fails the test on manylinux for some reason , f2c] + + container: + image: quay.io/pypa/${{ matrix.container }} + + steps: + - run: yum install -y zip python3-pip python3-devel + - run: git clone https://github.com/MingjieJian/SMElib . + - name: Install F2C & Compile libf2c.a + if: matrix.compiler == 'f2c' + run: | + yum install -y f2c wget + cd libf2c + wget https://www.netlib.org/f2c/libf2c.zip + unzip libf2c.zip -d f2c + cd f2c + cp ../makefile.u Makefile + make + cp libf2c.a /usr/local/lib/ + cd ../.. + - name: Replace Makefile + if: matrix.makefile != 'Makefile.am' + run: rm Makefile.am && mv ${{ matrix.makefile }} Makefile.am + - name: Run F2C + if: matrix.compiler == 'f2c' + run: f2c -w -a -C++ -Nn1604 -Nq1200 -dsrc/eos/ src/eos/*.f & f2c -w -a -C++ -dsrc/sme/ src/sme/*.f + + - run: ./bootstrap && ./configure --prefix=$PWD + - run: make install + + - name: Copy libgfortran + if: matrix.compiler == 'gfortran' + run: | + ls -l $(dirname $(make -s flib_source)) + make -s flib_target + cp -v $(readlink -f $(make -s flib_source)) $(make -s flib_target) + + - run: ls lib + - run: zip -r ${{ matrix.container }}-${{ matrix.name }} lib share + + - name: Install Requirements + run: | + pip3 install -r test/requirements.txt + cd pymodule + python3 setup.py build_ext --inplace + + - run: python3 -m pytest + + - name: Upload Debug Spectrum + uses: actions/upload-artifact@v2 + with: + name: debug_radiative_transfer_${{ matrix.container }}-${{ matrix.name }}.npz + path: ./debug_radiative_transfer.npz + + - name: Upload Release Asset + id: upload-release-asset + uses: actions/upload-release-asset@v1 + env: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + with: + upload_url: ${{ needs.create_release.outputs.upload_url }} # This pulls from the CREATE RELEASE step above, referencing it's ID to get its outputs object, which include a `upload_url`. See this blog post for more info: https://jasonet.co/posts/new-features-of-github-actions/#passing-data-to-future-steps + asset_path: ./${{ matrix.container }}-${{ matrix.name }}.zip + asset_name: ${{ matrix.container }}-${{ matrix.name }}.zip + asset_content_type: application/zip + + build: + needs: create_release + strategy: + fail-fast: false + matrix: + include: + - name: ubuntu-gfortran + runs_on: ubuntu-latest + packages: gfortran python3-dev + outputs: lib share + makefile: Makefile.am + - name: windows-gfortran + runs_on: ubuntu-latest + packages: gfortran mingw-w64 mingw-w64-tools mingw-w64-common gfortran-mingw-w64 gfortran-mingw-w64-x86-64 gcc-mingw-w64 gcc-mingw-w64-x86-64 g++-mingw-w64 g++-mingw-w64-x86-64 python3-dev + cxx: x86_64-w64-mingw32-gcc + f77: x86_64-w64-mingw32-gfortran + config_flags: --build=x86_64-pc-linux-gnu --host=x86_64-w64-mingw32 + outputs: bin share + makefile: Makefile.am + - name: macos-intel-gfortran + runs_on: macos-13 + arch: x86_64 + packages: automake libtool gcc + # cxx: gcc-9 + # f77: gfortran-9 + outputs: lib share + makefile: Makefile.am + - name: macos-arm64-gfortran + runs_on: macos-15 + arch: arm64 + packages: automake libtool gcc + # cxx: gcc-11 + # f77: gfortran-11 + outputs: lib share + makefile: Makefile.am + + # The CMake configure and build commands are platform agnostic and should work equally + # well on Windows or Mac. You can convert this to a matrix build if you need + # cross-platform coverage. + # See: https://docs.github.com/en/free-pro-team@latest/actions/learn-github-actions/managing-complex-workflows#using-a-build-matrix + runs-on: ${{ matrix.runs_on }} + + steps: + - uses: actions/checkout@v2 + + - name: Install packages (Ubuntu) + if: matrix.runs_on == 'ubuntu-latest' + run: sudo apt-get install -y ${{ matrix.packages }} + + - name: Install packages (MacOS) + if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' + run: | + brew update + brew tap ${{ matrix.taps }} + brew install ${{ matrix.packages }} + - name: Select GNU compilers (macOS) + if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' + run: | + BREW_PREFIX="$(brew --prefix)" + # gfortran 通常有无版本号两个名字,取到主版本号以匹配 gcc/g++ + FVER="$($BREW_PREFIX/bin/gfortran -dumpversion | cut -d. -f1 || echo 14)" + echo "CC=$BREW_PREFIX/bin/gcc-$FVER" >> $GITHUB_ENV + echo "CXX=$BREW_PREFIX/bin/g++-$FVER" >> $GITHUB_ENV + # gfortran 可能有无版本号,可都尝试 + if [ -x "$BREW_PREFIX/bin/gfortran-$FVER" ]; then + echo "FC=$BREW_PREFIX/bin/gfortran-$FVER" >> $GITHUB_ENV + echo "F77=$BREW_PREFIX/bin/gfortran-$FVER" >> $GITHUB_ENV + else + echo "FC=$BREW_PREFIX/bin/gfortran" >> $GITHUB_ENV + echo "F77=$BREW_PREFIX/bin/gfortran" >> $GITHUB_ENV + fi + # 架构与最小系统版本:按矩阵 arch 区分 + if [ "${{ matrix.arch }}" = "x86_64" ]; then + echo "CFLAGS=-O3 -arch x86_64 -mmacosx-version-min=11.0" >> $GITHUB_ENV + echo "CXXFLAGS=-O3 -arch x86_64 -mmacosx-version-min=11.0" >> $GITHUB_ENV + echo "FFLAGS=-O3 -arch x86_64 -mmacosx-version-min=11.0" >> $GITHUB_ENV + echo "LDFLAGS=-arch x86_64 -mmacosx-version-min=11.0" >> $GITHUB_ENV + else + echo "CFLAGS=-O3 -arch arm64 -mmacosx-version-min=12.0" >> $GITHUB_ENV + echo "CXXFLAGS=-O3 -arch arm64 -mmacosx-version-min=12.0" >> $GITHUB_ENV + echo "FFLAGS=-O3 -arch arm64 -mmacosx-version-min=12.0" >> $GITHUB_ENV + echo "LDFLAGS=-arch arm64 -mmacosx-version-min=12.0" >> $GITHUB_ENV + fi + + - name: Replace Makefile.am + if: matrix.makefile != 'Makefile.am' + run: | + rm Makefile.am + mv ${{ matrix.makefile }} Makefile.am + + - name: Run Bootstrap, Configure and install (Ubuntu) + env: + CXX: ${{ matrix.cxx }} + F77: ${{ matrix.f77 }} + run: | + ./bootstrap + ./configure --prefix=$PWD ${{ matrix.config_flags }} + make install + + - name: Run Bootstrap, Configure and install (MacOS) + env: + CC: ${{ env.CC }} + CXX: ${{ env.CXX }} + FC: ${{ env.FC }} + F77: ${{ env.F77 }} + CFLAGS: ${{ env.CFLAGS }} + CXXFLAGS: ${{ env.CXXFLAGS }} + FFLAGS: ${{ env.FFLAGS }} + LDFLAGS: ${{ env.LDFLAGS }} + run: | + ./bootstrap + ./configure --prefix=$PWD ${{ matrix.config_flags }} + make install + + - name: Manage dependence libraries (MacOS; fix dylib names) + if: matrix.runs_on == 'macos-13' || matrix.runs_on == 'macos-15' + run: | + set -eux + cd lib + + # 拷贝 gfortran/quadmath/gcc_s/stdc++ 动态库 + copy_one() { + local name="$1" + local p="$($FC -print-file-name=$name || true)" + [ -f "$p" ] && cp -v "$p" . || true + } + copy_one libgfortran.dylib + copy_one libquadmath.dylib + copy_one libgcc_s.1.1.dylib + + # libstdc++ 由 g++ 提供(有时路径不同,逐一尝试) + STDCPP="$($CXX -print-file-name=libstdc++.6.dylib || true)" + [ -f "$STDCPP" ] && cp -v "$STDCPP" . || true + + # 用 @rpath/@loader_path 修正 install_name,避免硬编码到 Homebrew 路径 + fix_id() { [ -f "$1" ] && install_name_tool -id "@rpath/$1" "$1" || true ; } + fix_id libgfortran.dylib + fix_id libquadmath.dylib + fix_id libgcc_s.1.1.dylib + fix_id libstdc++.6.dylib + + # 你的主库名按实际调整(示例:libsme.dylib / libsme.5.dylib) + for target in libsme.dylib libsme.5.dylib; do + [ -f "$target" ] || continue + install_name_tool -id "@rpath/$target" "$target" || true + for dep in libgfortran.dylib libquadmath.dylib libgcc_s.1.1.dylib libstdc++.6.dylib; do + [ -f "$dep" ] || continue + # 将对 Homebrew 绝对路径的引用改到随包的相对位置 + install_name_tool -change "$(otool -L "$target" | awk '/'"$dep"'/ {print $1}')" "@loader_path/$dep" "$target" || true + done + otool -L "$target" || true + done + + + install_name_tool -id $PWD/libsme.dylib libsme.dylib + install_name_tool -id $PWD/libsme.5.dylib libsme.5.dylib + install_name_tool -id $PWD/sme_synth.so.darwin.x86_64.64 sme_synth.so.darwin.x86_64.64 + + - name: Manage dependence libraries (Ubuntu; copy libgfortran) + if: matrix.name == 'ubuntu-gfortran' + run: | + make -s flib_source + make -s flib_target + cp -v $(readlink -f $(make -s flib_source)) $(make -s flib_target) + + - name: Copy libgfortran + if: matrix.runs_on == 'macos-11' || matrix.runs_on == 'macos-12' + run: | + make -s flib_source + make -s flib_target + cp -v $(dirname $(make -s flib_source))/$(readlink $(make -s flib_source)) $(make -s flib_target) + + + - name: Copy libgfortran + if: matrix.name == 'windows-gfortran' + run: | + ls $(x86_64-w64-mingw32-gfortran --print-file-name=)libgfortran-?.dll + dirname $(make -s flib_target) + cp -v $(readlink -f $(ls $(x86_64-w64-mingw32-gfortran --print-file-name=)libgfortran-?.dll)) $(dirname $(make -s flib_target)) + + - name: Zip data # This would actually build your project, using zip for an example artifact + run: zip -r ${{ matrix.name }} ${{ matrix.outputs }} + + - name: Archive compiled library + uses: actions/upload-artifact@v2 + with: + name: library + path: ${{ matrix.name }}.zip + + - name: Prepare Test Environment + if: matrix.name != 'windows-gfortran' && matrix.name != 'windows-f2c' + run: | + pip3 install -r test/requirements.txt + cd pymodule + python3 setup.py build_ext --inplace + + - name: Test Library + if: matrix.name != 'windows-gfortran' && matrix.name != 'windows-f2c' + run: python3 -m pytest + + - name: Upload Debug Spectrum + uses: actions/upload-artifact@v2 + with: + name: debug_radiative_transfer_${{matrix.name}}.npz + path: ./debug_radiative_transfer.npz + + - name: Upload Release Asset + id: upload-release-asset + uses: actions/upload-release-asset@v1 + env: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + with: + upload_url: ${{ needs.create_release.outputs.upload_url }} # This pulls from the CREATE RELEASE step above, referencing it's ID to get its outputs object, which include a `upload_url`. See this blog post for more info: https://jasonet.co/posts/new-features-of-github-actions/#passing-data-to-future-steps + asset_path: ./${{ matrix.name }}.zip + asset_name: ${{ matrix.name }}.zip + asset_content_type: application/zip diff --git a/.gitignore b/.gitignore index ce8792b..5cd9859 100644 --- a/.gitignore +++ b/.gitignore @@ -64,6 +64,7 @@ libtool install-sh depcomp configure +configure~ config.sub config.log config.guess @@ -91,3 +92,6 @@ origin/ cython/smelib.egg-info/ cython/smelib.cpp .version + +# VS Code +.vscode/ \ No newline at end of file diff --git a/CHANGELOG.md b/CHANGELOG.md new file mode 100644 index 0000000..459df5f --- /dev/null +++ b/CHANGELOG.md @@ -0,0 +1,122 @@ +# Changelog + +## [v6.13.10] - 2025-08-16 + +### Added +- (make) update to new make.yml - 2 +- (make) update to new make.yml + +### Changed +- Merge pull request #4 from MingjieJian/develop +- (make) trigger GA for pull_request + +## [v6.13.9] - 2025-08-16 + +- No user-visible changes recorded by Mingjie Jian. + +## [6.13.8] - 2025-08-16 + +### Changed +- (make) trigger manylinux compile +- (make) modify for macos-13/15 +- (sme_synth_faster.h) update it to 6.13 sme version +- (_smelib.cpp) update it to pysme version + +## [6.13.7] - 2025-07-24 + +### Other +- ls lib/ + +## [6.13.6] - 2025-07-24 + +### Other +- (compile_smelib.sh) not copying dependnece libraries since we are now compile in each PC + +## [6.13.5] - 2025-07-23 + +### Added +- (smelib) update the code to include libgfortran.so into lib/ for Linux + +## [6.13.4] - 2025-07-22 + +- No user-visible changes recorded by Mingjie Jian. + +## [6.13.2] - 2025-07-22 + +### Added +- (Makefile.am) add MACOS judge to avoid running the code for linux + +## [6.13.1] - 2025-07-22 + +### Added +- create new compile file for Mac + +### Changed +- Merge branch 'master' of github.com:MingjieJian/SMElib +- modify compile file for Mac +- Merge pull request #2 from MingjieJian/develop +- Merge pull request #1 from MingjieJian/develop + +### Other +- (configure) specify GNU gcc etc + +## [6.13.0] - 2025-07-11 + +### Added +- (cpp) renew the cpp file to fit NLTE central depth + +### Changed +- update SMElib to SME version 6.13 (internal release) + +### Fixed +- (sme_synth_faster) fix central depth bug + +## [6.1.0] - 2025-06-04 + +### Added +- (indent) add indent to some commened lines +- cpp update in new branch +- cpp update in new branch +- cpp update in new branch +- cpp update in new branch +- cpp update in new branch +- renew eos 240614 + +### Changed +- update hlinop and hlinprof.f to version 6.11 (25.03.03) +- cpp update +- EOS update + +### Fixed +- fix HVCSFILE length inside SVCS of hlinprof.d +- cpp update - correct line cdepth bug + +## [v6.0.11] - 2025-08-16 + +### Other +- (make) upload to release - 4 + +## [v6.0.10] - 2025-08-16 + +### Changed +- (make) trigger manylinux compile - 11 + +### Other +- (make) upload to release - 4 +- (make) upload to release - 3 +- (make) upload to release - 1 +- (make) upload to release - 2 +- (make) upload to release - 1 + +## [v6.0.9] - 2025-08-15 + +- No user-visible changes recorded by Mingjie Jian. + +## [v6.0.8] - 2025-08-15 + +### Changed +- (make) modify for macos-13/15 - 3 + +## [v6.0.7] - 2025-08-15 + +- Fixed the treatment of H2-, CH-, C2-, CN-, OH-, SiH-, HS- moleculars in eos.f, thus the H line wings are better. diff --git a/Makefile.am b/Makefile.am index a24daa3..7df1865 100644 --- a/Makefile.am +++ b/Makefile.am @@ -20,8 +20,13 @@ libsme_la_CPPFLAGS = -fPIC -shared -O3 libsme_la_FFLAGS = -fPIC -shared -O3 libsme_la_LIBADD = -lc -lm -lstdc++ -lgfortran +if MACOS + libsme_la_LDFLAGS += -Wl,-rpath,@loader_path -Wl,-install_name,@rpath/libsme.5.dylib +endif + dist_pkgdata_DATA = src/data/bpo_self.grid.INTEL \ src/data/Fe1_Bautista2017.dat.INTEL \ + src/data/Fe1_Zatsarinny2019.dat.INTEL \ src/data/NH_Stancil2018.dat.INTEL \ src/data/stehle_long.dat.INTEL \ src/data/vcsbalmer.dat @@ -61,4 +66,9 @@ $(top_srcdir)/.version: echo '$(VERSION)' > $@-t mv $@-t $@ dist-hook: - echo '$(VERSION)' > $(distdir)/.tarball-version \ No newline at end of file + echo '$(VERSION)' > $(distdir)/.tarball-version + +if MACOS + install-data-hook: + install_name_tool -id @rpath/libsme.5.dylib $(DESTDIR)$(libdir)/libsme.5.dylib +endif \ No newline at end of file diff --git a/README.md b/README.md index 59d96b5..b84af78 100644 --- a/README.md +++ b/README.md @@ -1,17 +1,24 @@ -![CMake](https://github.com/AWehrhahn/SMElib/workflows/CMake/badge.svg) +[![make](https://github.com/MingjieJian/SMElib/actions/workflows/make.yml/badge.svg?branch=master)](https://github.com/MingjieJian/SMElib/actions/workflows/make.yml) # SMElib + Spectroscopy Made Easy Source Library -This is just the C and Fortran part of SME. The complete package is available at [download](https://github.com/AWehrhahn/SME). The classic IDL version of SME is available for [download](http://www.stsci.edu/~valenti/sme.html). +Note: +- Versions older than v6.0.7 have less accurate H line wings due to earlier handling of EOS. +- Starting from v6.13.13, the suppoort for x86/Intel platform macOS is dropped. + +If you installed SMElib before v6.0.7 (2025-07-23), please update to the latest version. + +This is the C and Fortran part of SME. The complete package is available at [download](https://github.com/MingjieJian/SME). The classic IDL version of SME is available for [download](http://www.stsci.edu/~valenti/sme.html). Spectroscopy Made Easy (SME) is a software tool that fits an observed spectrum of a star with a model spectrum. Since its initial release in [1996](http://adsabs.harvard.edu/abs/1996A%26AS..118..595V). ## Download -You can find compiled versions of the library for Unix, Mac OS, and Windows under [Releases](https://github.com/AWehrhahn/SMElib/releases). +You can find compiled versions of the library for Linux and Mac OS under [Releases](https://github.com/MingjieJian/SMElib/releases). -There are two versions for each OS. The gfortran version uses gfortran to compile the Fortran code, while the [F2C](https://www.netlib.org/f2c/) version first converts the Fortran code to C++ code. The difference between these two are that f2c does not require libgfortran, but gives slightly numerical differences. It also appears to run faster in preliminary tests. + Note that depending on your system you might have to install libgfortran as well. ## Notes @@ -20,6 +27,11 @@ Note that depending on your system you might have to install libgfortran as well - SMELib needs the datafiles to be present, or it will fail silently. It is therefore recommended to use the included `setLibraryPath(path-to-the-datafiles)` function. While SMElib comes with a default location when it is compiled, the location is dependant on the machine it is run on. You can check the currently set path with `getLibraryPath()` and the names of the required datafiles with `GetDataFiles()`. - On Mac OSX the absolute path of the libraries is coded into the .dylib files. If they are moved or renamed they need to be changed with `install_name_tool -id libsme.dylib` where fullpath is the full absolute path to this .dylib +## Prerequisites + +`Homebrew` needs to be installed. + +- install `autoconf`, `automake`, `libtool` and `gcc` ## Build It is also possible to build the library yourself. This requires a C and a Fortran 77 compiler. diff --git a/bootstrap b/bootstrap index 7c1897a..3d4d77f 100755 --- a/bootstrap +++ b/bootstrap @@ -1,3 +1,3 @@ #! /bin/sh -autoreconf --verbose --install --symlink +autoreconf --verbose --install --symlink \ No newline at end of file diff --git a/compile_smelib.sh b/compile_smelib.sh new file mode 100755 index 0000000..5e14dba --- /dev/null +++ b/compile_smelib.sh @@ -0,0 +1,50 @@ +#! /bin/bash + +UNAME="$(uname -s)" + +if [[ "$UNAME" == "Darwin" ]]; then + # ---------- macOS ---------- + BREW_PREFIX="$(brew --prefix)" + export PATH="$BREW_PREFIX/opt/libtool/bin:$BREW_PREFIX/bin:$PATH" + export ACLOCAL_PATH="$BREW_PREFIX/share/aclocal" + + GCC_MAJOR="$(brew list --versions gcc | awk '{print $2}' | cut -d. -f1)" + export CC="gcc-${GCC_MAJOR}" + export CXX="g++-${GCC_MAJOR}" + export FC="gfortran-${GCC_MAJOR}" + + export CPPFLAGS="-I${BREW_PREFIX}/opt/gcc/include" + export LDFLAGS="-L${BREW_PREFIX}/opt/gcc/lib/gcc/${GCC_MAJOR} \ + -Wl,-install_name,@rpath/libsme.dylib \ + -Wl,-rpath,@loader_path" + + echo "[setenv] macOS detected ➜ GCC $GCC_MAJOR, install_name=@rpath/libsme.dylib" +elif [[ "$UNAME" == "Linux" ]]; then + # ---------- Linux: do nothing ---------- + true +else + echo "Unknown platform: $UNAME" >&2 + exit 1 +fi + +autoreconf --verbose --install --symlink + +./configure --prefix=$PWD + +make install + +mkdir lib_flat +rsync -aL lib/ lib_flat/ +rm -r lib +mv lib_flat lib + +ls lib/ + +# if [[ "$UNAME" == "Darwin" ]]; then +# # ---------- macOS ---------- +# cp -nf "$BREW_PREFIX/opt/gcc/lib/gcc/$GCC_MAJOR/libstdc++.6.dylib" lib/ +# cp -nf "$BREW_PREFIX/opt/gcc/lib/gcc/$GCC_MAJOR/libgfortran.5.dylib" lib/ +# elif [[ "$UNAME" == "Linux" ]]; then +# # ---------- Linux ---------- +# cp -nf "$(gcc -print-file-name=libgfortran.so)" lib/ +# fi \ No newline at end of file diff --git a/configure.ac b/configure.ac index 60964e0..ee3fd8a 100644 --- a/configure.ac +++ b/configure.ac @@ -2,6 +2,9 @@ AC_INIT([libsme], [6.03], [nikolai.piskunov@physics.uu.se]) AC_CANONICAL_TARGET +# Mac trigger +AM_CONDITIONAL([MACOS], [case "$host_os" in *darwin*) true;; *) false;; esac]) + # Use Automake AM_INIT_AUTOMAKE([subdir-objects]) LT_INIT @@ -39,8 +42,6 @@ AC_SUBST(OUTPUT_DIR, $outdir) AC_PROG_CXX AC_PROG_F77 - - # Create Makefile from Makefile.in AC_CONFIG_FILES([Makefile]) diff --git a/pymodule/__pycache__/libtools.cpython-310.pyc b/pymodule/__pycache__/libtools.cpython-310.pyc new file mode 100644 index 0000000..5202037 Binary files /dev/null and b/pymodule/__pycache__/libtools.cpython-310.pyc differ diff --git a/pymodule/__pycache__/smelib.cpython-310.pyc b/pymodule/__pycache__/smelib.cpython-310.pyc new file mode 100644 index 0000000..3b5e11e Binary files /dev/null and b/pymodule/__pycache__/smelib.cpython-310.pyc differ diff --git a/pymodule/_smelib.cpp b/pymodule/_smelib.cpp index 8ebb688..c0cc317 100644 --- a/pymodule/_smelib.cpp +++ b/pymodule/_smelib.cpp @@ -1,6 +1,7 @@ #define PY_SSIZE_T_CLEAN #define NPY_NO_DEPRECATED_API NPY_1_7_API_VERSION #include +#include #include // Header of the SME library @@ -9,16 +10,15 @@ // Everything else is considered an error const char OK_response = '\0'; - static char module_docstring[] = "This module provides a Python interface to the SME libary"; static char smelib_LibraryVersion_docstring[] = "Return SME library version"; -static PyObject * smelib_LibraryVersion(PyObject *self, PyObject *args) +static PyObject *smelib_LibraryVersion(PyObject *self, PyObject *args) { - const char * version; + const char *version; PyObject *ret; - + version = SMELibraryVersion(0, NULL); ret = Py_BuildValue("s", version); @@ -26,40 +26,39 @@ static PyObject * smelib_LibraryVersion(PyObject *self, PyObject *args) } static char smelib_GetDataFiles_docstring[] = "Return the required data files"; -static PyObject * smelib_GetDataFiles(PyObject *self, PyObject *args) +static PyObject *smelib_GetDataFiles(PyObject *self, PyObject *args) { - const char * datafiles; + const char *datafiles; PyObject *ret; - + datafiles = GetDataFiles(0, NULL); ret = Py_BuildValue("s", datafiles); - return ret; + return ret; } static char smelib_GetLibraryPath_docstring[] = "Return the current data file directory"; -static PyObject * smelib_GetLibraryPath(PyObject* self, PyObject *args) +static PyObject *smelib_GetLibraryPath(PyObject *self, PyObject *args) { - const char * path; + const char *path; PyObject *ret; - + path = GetLibraryPath(0, NULL); ret = Py_BuildValue("s", path); - return ret; + return ret; } static char smelib_SetLibraryPath_docstring[] = "Set the data file directory"; -static PyObject * smelib_SetLibraryPath(PyObject * self, PyObject *args) +static PyObject *smelib_SetLibraryPath(PyObject *self, PyObject *args) { - char * path; + char *path; IDL_STRING idl_path; - const char * result = NULL; - void * args_c[1]; + const char *result = NULL; + void *args_c[1]; if (!PyArg_ParseTuple(args, "s", &path)) return NULL; - // Create IDL String idl_path.slen = strlen(path); @@ -81,14 +80,12 @@ static PyObject * smelib_SetLibraryPath(PyObject * self, PyObject *args) Py_RETURN_NONE; } - - static char smelib_InputWaveRange_docstring[] = "Read in Wavelength range"; -static PyObject * smelib_InputWaveRange(PyObject * self, PyObject *args) +static PyObject *smelib_InputWaveRange(PyObject *self, PyObject *args) { const int n = 2; - const char * result = NULL; - void * args_c[n]; + const char *result = NULL; + void *args_c[n]; double wmin, wmax; if (!PyArg_ParseTuple(args, "dd", &wmin, &wmax)) @@ -107,13 +104,12 @@ static PyObject * smelib_InputWaveRange(PyObject * self, PyObject *args) Py_RETURN_NONE; } - static char smelib_SetVWscale_docstring[] = "Set van der Waals scaling factor"; -static PyObject * smelib_SetVWscale(PyObject * self, PyObject *args) +static PyObject *smelib_SetVWscale(PyObject *self, PyObject *args) { const int n = 1; - const char * result = NULL; - void * args_c[n]; + const char *result = NULL; + void *args_c[n]; double vwscale; if (!PyArg_ParseTuple(args, "d", &vwscale)) @@ -132,11 +128,11 @@ static PyObject * smelib_SetVWscale(PyObject * self, PyObject *args) } static char smelib_SetH2broad_docstring[] = "Set flag for H2 molecule"; -static PyObject * smelib_SetH2broad(PyObject * self, PyObject *args) +static PyObject *smelib_SetH2broad(PyObject *self, PyObject *args) { const int n = 0; - const char * result = NULL; - void ** args_c = NULL; + const char *result = NULL; + void **args_c = NULL; result = SetH2broad(n, args_c); @@ -150,11 +146,11 @@ static PyObject * smelib_SetH2broad(PyObject * self, PyObject *args) } static char smelib_ClearH2broad_docstring[] = "Clear flag for H2 molecule"; -static PyObject * smelib_ClearH2broad(PyObject * self, PyObject *args) +static PyObject *smelib_ClearH2broad(PyObject *self, PyObject *args) { const int n = 0; - const char * result = NULL; - void ** args_c = NULL; + const char *result = NULL; + void **args_c = NULL; result = ClearH2broad(n, args_c); @@ -168,74 +164,74 @@ static PyObject * smelib_ClearH2broad(PyObject * self, PyObject *args) } static char smelib_InputLineList_docstring[] = "Read in line list"; -static PyObject * smelib_InputLineList(PyObject * self, PyObject *args) +static PyObject *smelib_InputLineList(PyObject *self, PyObject *args) { const int n = 3; - const char * result = NULL; - void * args_c[n]; + const char *result = NULL; + void *args_c[n]; int nlines = 0, nchar = 0; - PyObject * species_obj = NULL, * linelist_obj = NULL; - PyArrayObject * species_array = NULL, *linelist_array = NULL; - IDL_STRING * species = NULL; - char * species_data = NULL; - double * linelist = NULL; - PyArray_Descr * dtype = NULL; - + PyObject *species_obj = NULL, *linelist_obj = NULL; + PyArrayObject *species_array = NULL, *linelist_array = NULL; + IDL_STRING *species = NULL; + char *species_data = NULL; + double *linelist = NULL; if (!PyArg_ParseTuple(args, "OO", &species_obj, &linelist_obj)) return NULL; // Convert to Numpy arrays - species_array = (PyArrayObject *) PyArray_FROM_OTF(species_obj, NPY_STRING, NPY_ARRAY_IN_ARRAY); - linelist_array = (PyArrayObject *) PyArray_FROM_OTF(linelist_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + species_array = (PyArrayObject *)PyArray_FROM_OTF(species_obj, NPY_STRING, NPY_ARRAY_IN_ARRAY); + linelist_array = (PyArrayObject *)PyArray_FROM_OTF(linelist_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - // Check if that worked - if (species_array == NULL || linelist_array == NULL){ + if (species_array == NULL || linelist_array == NULL) + { goto fail; } // Check dimensions - if (PyArray_NDIM(species_array) != 1){ + if (PyArray_NDIM(species_array) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected species array of ndim == 1"); goto fail; } - if (PyArray_NDIM(linelist_array) != 2){ + if (PyArray_NDIM(linelist_array) != 2) + { PyErr_SetString(PyExc_ValueError, "Expected linelist of ndim == 2"); goto fail; } // Get sizes nlines = PyArray_DIM(species_array, 0); - dtype = PyArray_DESCR(species_array); - nchar = dtype->elsize; + nchar = PyArray_ITEMSIZE(species_array); - if (PyArray_DIM(linelist_array, 0) != 8){ + if (PyArray_DIM(linelist_array, 0) != 8) + { PyErr_SetString(PyExc_ValueError, "Expected linelist to have 8 values"); goto fail; } - if (PyArray_DIM(linelist_array, 1) != nlines){ + if (PyArray_DIM(linelist_array, 1) != nlines) + { PyErr_SetString(PyExc_ValueError, "Expected both arrays to have the same length"); goto fail; } // Get the pointers to pass to SMELIB - linelist = (double*) PyArray_DATA(linelist_array); - species_data = (char*) PyArray_DATA(species_array); - species = (IDL_STRING *) malloc(nlines * sizeof(IDL_STRING)); + linelist = (double *)PyArray_DATA(linelist_array); + species_data = (char *)PyArray_DATA(species_array); + species = (IDL_STRING *)malloc(nlines * sizeof(IDL_STRING)); for (int i = 0; i < nlines; i++) { species[i].slen = nchar; - species[i].s = &species_data[nchar*i]; + species[i].s = &(species_data[nchar * i]); species[i].stype = 0; } - + args_c[0] = &nlines; args_c[1] = species; args_c[2] = linelist; result = InputLineList(n, args_c); - free(species); Py_DECREF(species_array); Py_DECREF(linelist_array); @@ -254,22 +250,21 @@ static PyObject * smelib_InputLineList(PyObject * self, PyObject *args) return NULL; } - static char smelib_OutputLineList_docstring[] = "Return line list"; -static PyObject * smelib_OutputLineList(PyObject * self, PyObject *args) +static PyObject *smelib_OutputLineList(PyObject *self, PyObject *args) { const int n = 2; - const char * result = NULL; - void * args_c[n]; + const char *result = NULL; + void *args_c[n]; int nlines; - double * linelist = NULL; - PyArrayObject * linelist_array; + double *linelist = NULL; + PyArrayObject *linelist_array; nlines = GetNLINES(); npy_intp dims[2] = {nlines, 6}; - linelist_array = (PyArrayObject*) PyArray_SimpleNew(2, dims, NPY_DOUBLE); - linelist = (double*) PyArray_DATA(linelist_array); + linelist_array = (PyArrayObject *)PyArray_SimpleNew(2, dims, NPY_DOUBLE); + linelist = (double *)PyArray_DATA(linelist_array); args_c[0] = &nlines; args_c[1] = linelist; @@ -277,85 +272,90 @@ static PyObject * smelib_OutputLineList(PyObject * self, PyObject *args) if (result != NULL && result[0] != OK_response) { - Py_DecRef((PyObject*)linelist_array); + Py_DecRef((PyObject *)linelist_array); PyErr_SetString(PyExc_RuntimeError, result); return NULL; } - return (PyObject*) linelist_array; + return (PyObject *)linelist_array; } static char smelib_UpdateLineList_docstring[] = "Change line list parameters"; -static PyObject * smelib_UpdateLineList(PyObject * self, PyObject *args) +static PyObject *smelib_UpdateLineList(PyObject *self, PyObject *args) { const int n = 4; - const char * result = NULL; - void * args_c[n]; - int nlines, nchar; - double * linelist = NULL; - IDL_STRING * species = NULL; - short * index = NULL; - PyObject * linelist_obj = NULL, * species_obj = NULL, * index_obj = NULL; - PyArrayObject * linelist_array = NULL, * species_array = NULL, * index_array = NULL; - char * species_data = NULL; - PyArray_Descr * dtype = NULL; - - + const char *result = NULL; + void *args_c[n]; + short nlines; + int nchar; + double *linelist = NULL; + IDL_STRING *species = NULL; + short *index = NULL; + PyObject *linelist_obj = NULL, *species_obj = NULL, *index_obj = NULL; + PyArrayObject *linelist_array = NULL, *species_array = NULL, *index_array = NULL; + char *species_data = NULL; + if (!PyArg_ParseTuple(args, "OOO", &species_obj, &linelist_obj, &index_obj)) return NULL; // Convert to Numpy arrays - species_array = (PyArrayObject *) PyArray_FROM_OTF(species_obj, NPY_STRING, NPY_ARRAY_IN_ARRAY); - linelist_array = (PyArrayObject *) PyArray_FROM_OTF(linelist_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - index_array = (PyArrayObject *) PyArray_FROM_OTF(index_obj, NPY_SHORT, NPY_ARRAY_IN_ARRAY); + species_array = (PyArrayObject *)PyArray_FROM_OTF(species_obj, NPY_STRING, NPY_ARRAY_IN_ARRAY); + linelist_array = (PyArrayObject *)PyArray_FROM_OTF(linelist_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + index_array = (PyArrayObject *)PyArray_FROM_OTF(index_obj, NPY_SHORT, NPY_ARRAY_IN_ARRAY); - if (species_array == NULL || linelist_array == NULL || index_array == NULL){ + if (species_array == NULL || linelist_array == NULL || index_array == NULL) + { goto fail; } - // Check dimensions - if (PyArray_NDIM(species_array) != 1){ + // Check dimensions + if (PyArray_NDIM(species_array) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected species array of ndim == 1"); goto fail; } - if (PyArray_NDIM(linelist_array) != 2){ + if (PyArray_NDIM(linelist_array) != 2) + { PyErr_SetString(PyExc_ValueError, "Expected linelist of ndim == 2"); goto fail; } - if (PyArray_NDIM(index_array) != 1){ + if (PyArray_NDIM(index_array) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected index array of ndim == 1"); goto fail; } // Get sizes nlines = PyArray_DIM(species_array, 0); - dtype = PyArray_DESCR(species_array); - nchar = dtype->elsize; + nchar = PyArray_ITEMSIZE(species_array); // Check sizes - if (PyArray_DIM(linelist_array, 0) != 8){ + if (PyArray_DIM(linelist_array, 0) != 8) + { PyErr_SetString(PyExc_ValueError, "Expected linelist to have 8 values"); goto fail; } - if (PyArray_DIM(linelist_array, 1) != nlines){ + if (PyArray_DIM(linelist_array, 1) != nlines) + { PyErr_SetString(PyExc_ValueError, "Expected all arrays to have the same length"); goto fail; } - if (PyArray_DIM(index_array, 0) != nlines){ + if (PyArray_DIM(index_array, 0) != nlines) + { PyErr_SetString(PyExc_ValueError, "Expected all arrays to have the same length"); goto fail; } // Get the pointers to pass to SMELIB - linelist = (double*) PyArray_DATA(linelist_array); - species_data = (char*) PyArray_DATA(species_array); - index = (short *) PyArray_DATA(index_array); - species = (IDL_STRING *) malloc(nlines * sizeof(IDL_STRING)); + linelist = (double *)PyArray_DATA(linelist_array); + species_data = (char *)PyArray_DATA(species_array); + index = (short *)PyArray_DATA(index_array); + species = (IDL_STRING *)malloc(nlines * sizeof(IDL_STRING)); for (int i = 0; i < nlines; i++) { species[i].slen = nchar; - species[i].s = &species_data[nchar*i]; + species[i].s = &species_data[nchar * i]; species[i].stype = 0; } @@ -386,84 +386,96 @@ static PyObject * smelib_UpdateLineList(PyObject * self, PyObject *args) } static char smelib_InputModel_docstring[] = "Read in model atmosphere"; -static PyObject * smelib_InputModel(PyObject * self, PyObject *args, PyObject *kwds) +static PyObject *smelib_InputModel(PyObject *self, PyObject *args, PyObject *kwds) { int n = 14; - void * args_c[14]; - const char * result = NULL; + void *args_c[14]; + const char *result = NULL; double teff, grav, wlstd, radius = NAN; - char * motype; + char *motype; IDL_STRING motype_idl; short nrhox; - PyObject * opflag_obj = NULL, *depth_obj = NULL, *temp_obj = NULL; - PyObject * xne_obj = NULL, *xna_obj = NULL, *rho_obj = NULL, *vt_obj = NULL; - PyObject * height_obj = NULL; + PyObject *opflag_obj = NULL, *depth_obj = NULL, *temp_obj = NULL; + PyObject *xne_obj = NULL, *xna_obj = NULL, *rho_obj = NULL, *vt_obj = NULL; + PyObject *height_obj = NULL; - PyArrayObject * opflag_arr = NULL, *depth_arr = NULL, *temp_arr = NULL; - PyArrayObject * xne_arr = NULL, *xna_arr = NULL, *rho_arr = NULL, *vt_arr = NULL; - PyArrayObject * height_arr = NULL; + PyArrayObject *opflag_arr = NULL, *depth_arr = NULL, *temp_arr = NULL; + PyArrayObject *xne_arr = NULL, *xna_arr = NULL, *rho_arr = NULL, *vt_arr = NULL; + PyArrayObject *height_arr = NULL; // Need to make this constant because C++ needs it // but we cast to non constant and trust Python - static const char * keywords[] = {"teff", "grav", "wlstd", "motype", "opflag", - "depth", "temp", "xne", "xna", "rho", "vt", "radius", "height", NULL}; - if (!PyArg_ParseTupleAndKeywords(args, kwds, "dddsOOOOOOO|dO", const_cast(keywords), - &teff, &grav, &wlstd, &motype, &opflag_obj, &depth_obj, &temp_obj, - &xne_obj, &xna_obj, &rho_obj, &vt_obj, &radius, &height_obj)) + static const char *keywords[] = {"teff", "grav", "wlstd", "motype", "opflag", + "depth", "temp", "xne", "xna", "rho", "vt", "radius", "height", NULL}; + if (!PyArg_ParseTupleAndKeywords(args, kwds, "dddsOOOOOOO|dO", const_cast(keywords), + &teff, &grav, &wlstd, &motype, &opflag_obj, &depth_obj, &temp_obj, + &xne_obj, &xna_obj, &rho_obj, &vt_obj, &radius, &height_obj)) return NULL; // Convert to Numpy arrays - opflag_arr = (PyArrayObject *) PyArray_FROM_OTF(opflag_obj, NPY_SHORT, NPY_ARRAY_IN_ARRAY); - depth_arr = (PyArrayObject *) PyArray_FROM_OTF(depth_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - temp_arr = (PyArrayObject *) PyArray_FROM_OTF(temp_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - xna_arr = (PyArrayObject *) PyArray_FROM_OTF(xna_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - xne_arr = (PyArrayObject *) PyArray_FROM_OTF(xne_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - rho_arr = (PyArrayObject *) PyArray_FROM_OTF(rho_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - vt_arr = (PyArrayObject *) PyArray_FROM_OTF(vt_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + opflag_arr = (PyArrayObject *)PyArray_FROM_OTF(opflag_obj, NPY_SHORT, NPY_ARRAY_IN_ARRAY); + depth_arr = (PyArrayObject *)PyArray_FROM_OTF(depth_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + temp_arr = (PyArrayObject *)PyArray_FROM_OTF(temp_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + xna_arr = (PyArrayObject *)PyArray_FROM_OTF(xna_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + xne_arr = (PyArrayObject *)PyArray_FROM_OTF(xne_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + rho_arr = (PyArrayObject *)PyArray_FROM_OTF(rho_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + vt_arr = (PyArrayObject *)PyArray_FROM_OTF(vt_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); if (opflag_arr == NULL || depth_arr == NULL || temp_arr == NULL || xna_arr == NULL || - xne_arr == NULL || rho_arr == NULL || vt_arr == NULL){ - goto fail; - } + xne_arr == NULL || rho_arr == NULL || vt_arr == NULL) + { + goto fail; + } // Only if given - if (height_obj != NULL && height_obj != Py_None){ - height_arr = (PyArrayObject *) PyArray_FROM_OTF(height_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - if (height_arr == NULL){ + if (height_obj != NULL && height_obj != Py_None) + { + height_arr = (PyArrayObject *)PyArray_FROM_OTF(height_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + if (height_arr == NULL) + { goto fail; } } - if (PyArray_NDIM(opflag_arr) != 1){ + if (PyArray_NDIM(opflag_arr) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected opflag array of ndim == 1"); goto fail; } - if (PyArray_NDIM(depth_arr) != 1){ + if (PyArray_NDIM(depth_arr) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected depth of ndim == 1"); goto fail; } - if (PyArray_NDIM(temp_arr) != 1){ + if (PyArray_NDIM(temp_arr) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected temp array of ndim == 1"); goto fail; } - if (PyArray_NDIM(xna_arr) != 1){ + if (PyArray_NDIM(xna_arr) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected XNA array of ndim == 1"); goto fail; } - if (PyArray_NDIM(xne_arr) != 1){ + if (PyArray_NDIM(xne_arr) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected XNE array of ndim == 1"); goto fail; } - if (PyArray_NDIM(rho_arr) != 1){ + if (PyArray_NDIM(rho_arr) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected rho array of ndim == 1"); goto fail; } - if (PyArray_NDIM(vt_arr) != 1){ + if (PyArray_NDIM(vt_arr) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected v_turb array of ndim == 1"); goto fail; } - if (height_arr != NULL){ - if (PyArray_NDIM(height_arr) != 1){ + if (height_arr != NULL) + { + if (PyArray_NDIM(height_arr) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected height array of ndim == 1"); goto fail; } @@ -473,36 +485,45 @@ static PyObject * smelib_InputModel(PyObject * self, PyObject *args, PyObject *k nrhox = PyArray_DIM(depth_arr, 0); // Check size - if (PyArray_DIM(opflag_arr, 0) != 20){ + if (PyArray_DIM(opflag_arr, 0) != 20) + { PyErr_SetString(PyExc_ValueError, "Expected opflag array of size 20"); goto fail; } - if (PyArray_DIM(depth_arr, 0) != nrhox){ + if (PyArray_DIM(depth_arr, 0) != nrhox) + { PyErr_SetString(PyExc_ValueError, "Expected depth of the same size"); goto fail; } - if (PyArray_DIM(temp_arr, 0) != nrhox){ + if (PyArray_DIM(temp_arr, 0) != nrhox) + { PyErr_SetString(PyExc_ValueError, "Expected temp array of the same size"); goto fail; } - if (PyArray_DIM(xna_arr, 0) != nrhox){ + if (PyArray_DIM(xna_arr, 0) != nrhox) + { PyErr_SetString(PyExc_ValueError, "Expected XNA array of the same size"); goto fail; } - if (PyArray_DIM(xne_arr, 0) != nrhox){ + if (PyArray_DIM(xne_arr, 0) != nrhox) + { PyErr_SetString(PyExc_ValueError, "Expected XNE array of the same size"); goto fail; } - if (PyArray_DIM(rho_arr, 0) != nrhox){ + if (PyArray_DIM(rho_arr, 0) != nrhox) + { PyErr_SetString(PyExc_ValueError, "Expected rho array of the same size"); goto fail; } - if (PyArray_DIM(vt_arr, 0) != nrhox){ + if (PyArray_DIM(vt_arr, 0) != nrhox) + { PyErr_SetString(PyExc_ValueError, "Expected v_turb array of the same size"); goto fail; } - if (height_arr != NULL){ - if (PyArray_DIM(height_arr, 0) != nrhox){ + if (height_arr != NULL) + { + if (PyArray_DIM(height_arr, 0) != nrhox) + { PyErr_SetString(PyExc_ValueError, "Expected height array of the same size"); goto fail; } @@ -513,8 +534,10 @@ static PyObject * smelib_InputModel(PyObject * self, PyObject *args, PyObject *k motype_idl.slen = strlen(motype); motype_idl.stype = 0; - if (strncmp(motype, "SPH", 3) == 0){ - if (isnan(radius) || height_arr == NULL){ + if (strcmp(motype, "SPH") == 0) + { + if (isnan(radius) || height_arr == NULL) + { PyErr_SetString(PyExc_ValueError, "Model type is SPH but no height and/or radius are given"); goto fail; } @@ -524,28 +547,30 @@ static PyObject * smelib_InputModel(PyObject * self, PyObject *args, PyObject *k args_c[3] = &wlstd; args_c[4] = &motype_idl; args_c[5] = &radius; - args_c[6] = (short*) PyArray_DATA(opflag_arr); - args_c[7] = (double*) PyArray_DATA(depth_arr); - args_c[8] = (double*) PyArray_DATA(temp_arr); - args_c[9] = (double*) PyArray_DATA(xne_arr); - args_c[10] = (double*) PyArray_DATA(xna_arr); - args_c[11] = (double*) PyArray_DATA(rho_arr); - args_c[12] = (double*) PyArray_DATA(vt_arr); - args_c[13] = (double*) PyArray_DATA(height_arr); + args_c[6] = (short *)PyArray_DATA(opflag_arr); + args_c[7] = (double *)PyArray_DATA(depth_arr); + args_c[8] = (double *)PyArray_DATA(temp_arr); + args_c[9] = (double *)PyArray_DATA(xne_arr); + args_c[10] = (double *)PyArray_DATA(xna_arr); + args_c[11] = (double *)PyArray_DATA(rho_arr); + args_c[12] = (double *)PyArray_DATA(vt_arr); + args_c[13] = (double *)PyArray_DATA(height_arr); n = 14; - } else { + } + else + { args_c[0] = &nrhox; args_c[1] = &teff; args_c[2] = &grav; args_c[3] = &wlstd; args_c[4] = &motype_idl; - args_c[5] = (short*) PyArray_DATA(opflag_arr); - args_c[6] = (double*) PyArray_DATA(depth_arr); - args_c[7] = (double*) PyArray_DATA(temp_arr); - args_c[8] = (double*) PyArray_DATA(xne_arr); - args_c[9] = (double*) PyArray_DATA(xna_arr); - args_c[10] = (double*) PyArray_DATA(rho_arr); - args_c[11] = (double*) PyArray_DATA(vt_arr); + args_c[5] = (short *)PyArray_DATA(opflag_arr); + args_c[6] = (double *)PyArray_DATA(depth_arr); + args_c[7] = (double *)PyArray_DATA(temp_arr); + args_c[8] = (double *)PyArray_DATA(xne_arr); + args_c[9] = (double *)PyArray_DATA(xna_arr); + args_c[10] = (double *)PyArray_DATA(rho_arr); + args_c[11] = (double *)PyArray_DATA(vt_arr); n = 12; } @@ -581,44 +606,48 @@ static PyObject * smelib_InputModel(PyObject * self, PyObject *args, PyObject *k } static char smelib_InputDepartureCoefficients_docstring[] = "Input Departure coefficients"; -static PyObject * smelib_InputDepartureCoefficients(PyObject * self, PyObject *args) +static PyObject *smelib_InputDepartureCoefficients(PyObject *self, PyObject *args) { const int n = 2; - void * args_c[n]; - const char * result = NULL; + void *args_c[n]; + const char *result = NULL; int linenumber; short nrhox; - PyObject * bmatrix_obj = NULL; - PyArrayObject * bmatrix_arr = NULL; + PyObject *bmatrix_obj = NULL; + PyArrayObject *bmatrix_arr = NULL; if (!PyArg_ParseTuple(args, "Oi", &bmatrix_obj, &linenumber)) return NULL; - bmatrix_arr = (PyArrayObject *) PyArray_FROM_OTF(bmatrix_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + bmatrix_arr = (PyArrayObject *)PyArray_FROM_OTF(bmatrix_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - if (bmatrix_arr == NULL){ + if (bmatrix_arr == NULL) + { return NULL; } nrhox = GetNRHOX(); - if (PyArray_NDIM(bmatrix_arr) != 2){ + if (PyArray_NDIM(bmatrix_arr) != 2) + { Py_XDECREF(bmatrix_arr); PyErr_SetString(PyExc_ValueError, "Expected bmatrix with ndim == 2"); return NULL; } - if (PyArray_DIM(bmatrix_arr, 0) != 2){ + if (PyArray_DIM(bmatrix_arr, 1) != 2) + { Py_XDECREF(bmatrix_arr); - PyErr_SetString(PyExc_ValueError, "Expected bmatrix with shape (2, nrhox)"); + PyErr_SetString(PyExc_ValueError, "Expected bmatrix with shape (nrhox, 2)"); return NULL; } - if (PyArray_DIM(bmatrix_arr, 1) != nrhox){ + if (PyArray_DIM(bmatrix_arr, 0) != nrhox) + { Py_XDECREF(bmatrix_arr); - PyErr_SetString(PyExc_ValueError, "Expected bmatrix with shape (2, nrhox)"); + PyErr_SetString(PyExc_ValueError, "Expected bmatrix with shape (nrhox, 2)"); return NULL; } - args_c[0] = (double*) PyArray_DATA(bmatrix_arr); + args_c[0] = (double *)PyArray_DATA(bmatrix_arr); args_c[1] = &linenumber; result = InputDepartureCoefficients(n, args_c); @@ -634,24 +663,23 @@ static PyObject * smelib_InputDepartureCoefficients(PyObject * self, PyObject *a } static char smelib_GetDepartureCoefficients_docstring[] = "Get NLTE b's for specific line"; -static PyObject * smelib_GetDepartureCoefficients(PyObject * self, PyObject *args) +static PyObject *smelib_GetDepartureCoefficients(PyObject *self, PyObject *args) { const int n = 3; - void * args_c[n]; - const char * result = NULL; + void *args_c[n]; + const char *result = NULL; int nrhox, linenumber; - PyArrayObject * bmatrix_arr; - double * bmatrix_data; + PyArrayObject *bmatrix_arr; + double *bmatrix_data; - if (!PyArg_ParseTuple(args, "i", &linenumber)) return NULL; nrhox = GetNRHOX(); - npy_intp dims[2] = {2, nrhox}; - bmatrix_arr = (PyArrayObject*) PyArray_SimpleNew(2, dims, NPY_DOUBLE); - bmatrix_data = (double*) PyArray_DATA(bmatrix_arr); + npy_intp dims[2] = {2, nrhox}; + bmatrix_arr = (PyArrayObject *)PyArray_SimpleNew(2, dims, NPY_DOUBLE); + bmatrix_data = (double *)PyArray_DATA(bmatrix_arr); args_c[0] = bmatrix_data; args_c[1] = &nrhox; @@ -660,20 +688,20 @@ static PyObject * smelib_GetDepartureCoefficients(PyObject * self, PyObject *arg if (result != NULL && result[0] != OK_response) { - Py_DecRef((PyObject*)bmatrix_arr); + Py_DecRef((PyObject *)bmatrix_arr); PyErr_SetString(PyExc_RuntimeError, result); return NULL; } - return (PyObject*) bmatrix_arr; + return (PyObject *)bmatrix_arr; } static char smelib_ResetDepartureCoefficients_docstring[] = "Reset to LTE"; -static PyObject * smelib_ResetDepartureCoefficients(PyObject * self, PyObject *args) +static PyObject *smelib_ResetDepartureCoefficients(PyObject *self, PyObject *args) { const int n = 0; - void ** args_c = NULL; - const char * result = NULL; + void **args_c = NULL; + const char *result = NULL; result = ResetDepartureCoefficients(n, args_c); @@ -686,31 +714,34 @@ static PyObject * smelib_ResetDepartureCoefficients(PyObject * self, PyObject *a } static char smelib_InputAbund_docstring[] = "Read in abundances"; -static PyObject * smelib_InputAbund(PyObject * self, PyObject *args) +static PyObject *smelib_InputAbund(PyObject *self, PyObject *args) { const int n = 1; - void * args_c[n]; - const char * result = NULL; + void *args_c[n]; + const char *result = NULL; - PyObject * abund_obj = NULL; - PyArrayObject * abund_arr = NULL; + PyObject *abund_obj = NULL; + PyArrayObject *abund_arr = NULL; if (!PyArg_ParseTuple(args, "O", &abund_obj)) return NULL; - abund_arr = (PyArrayObject*) PyArray_FROM_OTF(abund_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + abund_arr = (PyArrayObject *)PyArray_FROM_OTF(abund_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - if (abund_arr == NULL){ + if (abund_arr == NULL) + { return NULL; } - if (PyArray_NDIM(abund_arr) != 1){ + if (PyArray_NDIM(abund_arr) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected abundance array with ndim == 1"); Py_XDECREF(abund_arr); return NULL; } - if (PyArray_DIM(abund_arr, 0) != 99){ + if (PyArray_DIM(abund_arr, 0) != 99) + { PyErr_SetString(PyExc_ValueError, "Expected abundance array with size 99"); Py_XDECREF(abund_arr); return NULL; @@ -729,13 +760,12 @@ static PyObject * smelib_InputAbund(PyObject * self, PyObject *args) Py_RETURN_NONE; } - static char smelib_Opacity_docstring[] = "Calculate opacities"; -static PyObject * smelib_Opacity(PyObject * self, PyObject *args) +static PyObject *smelib_Opacity(PyObject *self, PyObject *args) { const int n = 0; - void ** args_c = NULL; - const char * result = NULL; + void **args_c = NULL; + const char *result = NULL; result = Opacity(n, args_c); @@ -748,76 +778,105 @@ static PyObject * smelib_Opacity(PyObject * self, PyObject *args) } static char smelib_GetOpacity_docstring[] = "Returns specific cont. opacity"; -static PyObject * smelib_GetOpacity(PyObject * self, PyObject *args, PyObject * kwds) +static PyObject *smelib_GetOpacity(PyObject *self, PyObject *args, PyObject *kwds) { int n = 5; - void * args_c[5]; - const char * result = NULL; - char * choice = NULL, * species=NULL, * key=NULL; + void *args_c[5]; + const char *result = NULL; + char *choice = NULL, *species = NULL, *key = NULL; short number = -100; short length; IDL_STRING species_idl, key_idl; - PyArrayObject * arr; + PyArrayObject *arr; - static const char * keywords[] = {"flag", "species", "key", NULL}; - if (!PyArg_ParseTupleAndKeywords(args, kwds, "s|ss", const_cast(keywords), &choice)) + static const char *keywords[] = {"flag", "species", "key", NULL}; + if (!PyArg_ParseTupleAndKeywords(args, kwds, "s|ss", const_cast(keywords), + &choice, &species, &key)) + { return NULL; + } - if (strcmp(choice, "COPSTD") == 0) number = -3; - if (strcmp(choice, "COPRED") == 0) number = -2; - if (strcmp(choice, "COPBLU") == 0) number = -1; - if (strcmp(choice, "AHYD") == 0) number = 0; - if (strcmp(choice, "AH2P") == 0) number = 1; - if (strcmp(choice, "AHMIN") == 0) number = 2; - if (strcmp(choice, "SIGH") == 0) number = 3; - if (strcmp(choice, "AHE1") == 0) number = 4; - if (strcmp(choice, "AHE2") == 0) number = 5; - if (strcmp(choice, "AHEMIN") == 0) number = 6; - if (strcmp(choice, "SIGHE") == 0) number = 7; - if (strcmp(choice, "ACOOL") == 0) number = 8; - if (strcmp(choice, "ALUKE") == 0) number = 9; - if (strcmp(choice, "AHOT") == 0) number = 10; - if (strcmp(choice, "SIGEL") == 0) number = 11; - if (strcmp(choice, "SIGH2") == 0) number = 12; - if (number == -100){ + if (strcmp(choice, "COPSTD") == 0) + number = -3; + if (strcmp(choice, "COPRED") == 0) + number = -2; + if (strcmp(choice, "COPBLU") == 0) + number = -1; + if (strcmp(choice, "AHYD") == 0) + number = 0; + if (strcmp(choice, "AH2P") == 0) + number = 1; + if (strcmp(choice, "AHMIN") == 0) + number = 2; + if (strcmp(choice, "SIGH") == 0) + number = 3; + if (strcmp(choice, "AHE1") == 0) + number = 4; + if (strcmp(choice, "AHE2") == 0) + number = 5; + if (strcmp(choice, "AHEMIN") == 0) + number = 6; + if (strcmp(choice, "SIGHE") == 0) + number = 7; + if (strcmp(choice, "ACOOL") == 0) + number = 8; + if (strcmp(choice, "ALUKE") == 0) + number = 9; + if (strcmp(choice, "AHOT") == 0) + number = 10; + if (strcmp(choice, "SIGEL") == 0) + number = 11; + if (strcmp(choice, "SIGH2") == 0) + number = 12; + if (number == -100) + { PyErr_SetString(PyExc_ValueError, "Unrecognized Opacity option"); return NULL; } - if (species != NULL){ + if (species != NULL) + { species_idl.slen = strlen(species); species_idl.s = species; species_idl.stype = 0; } - if (key != NULL){ + if (key != NULL) + { key_idl.slen = strlen(key); key_idl.s = key; key_idl.stype = 0; } - - if (number == 8){ - if (species == NULL || key == NULL){ + + if (number == 8) + { + if (species == NULL || key == NULL) + { PyErr_SetString(PyExc_ValueError, "Both species and key keywords need to be set for flag 'ACOOL'"); return NULL; } - n=5; + n = 5; args_c[3] = &species_idl; args_c[4] = &key_idl; - } else if (number == 9){ - if (species == NULL){ + } + else if (number == 9) + { + if (species == NULL) + { PyErr_SetString(PyExc_ValueError, "Species needs to be set for flag 'ALUKE'"); return NULL; } - n=4; + n = 4; args_c[3] = &species_idl; - } else { + } + else + { n = 3; } length = GetNRHOX(); npy_intp dims[] = {length}; - arr = (PyArrayObject*) PyArray_SimpleNew(1, dims, NPY_DOUBLE); + arr = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_DOUBLE); args_c[0] = &number; args_c[1] = &length; @@ -825,23 +884,21 @@ static PyObject * smelib_GetOpacity(PyObject * self, PyObject *args, PyObject * result = GetOpacity(n, args_c); - if (result != NULL && result[0] != OK_response) { Py_DECREF(arr); PyErr_SetString(PyExc_RuntimeError, result); return NULL; } - return (PyObject*) arr; + return (PyObject *)arr; } - static char smelib_Ionization_docstring[] = "Perform EOS calculations"; -static PyObject * smelib_Ionization(PyObject * self, PyObject *args) +static PyObject *smelib_Ionization(PyObject *self, PyObject *args) { const int n = 1; - void * args_c[n]; - const char * result = NULL; + void *args_c[n]; + const char *result = NULL; short flag = 0; if (!PyArg_ParseTuple(args, "h", &flag)) @@ -858,18 +915,18 @@ static PyObject * smelib_Ionization(PyObject * self, PyObject *args) } static char smelib_GetDensity_docstring[] = "Returns density in g/cm^3"; -static PyObject * smelib_GetDensity(PyObject * self, PyObject *args) +static PyObject *smelib_GetDensity(PyObject *self, PyObject *args) { const int n = 2; - void * args_c[n]; - const char * result = NULL; + void *args_c[n]; + const char *result = NULL; short length = 0; - PyArrayObject * arr = NULL; + PyArrayObject *arr = NULL; length = GetNRHOX(); npy_intp dims[] = {length}; - arr = (PyArrayObject*) PyArray_SimpleNew(1, dims, NPY_DOUBLE); + arr = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_DOUBLE); args_c[0] = &length; args_c[1] = PyArray_DATA(arr); @@ -881,22 +938,22 @@ static PyObject * smelib_GetDensity(PyObject * self, PyObject *args) PyErr_SetString(PyExc_RuntimeError, result); return NULL; } - return (PyObject*) arr; + return (PyObject *)arr; } static char smelib_GetNatom_docstring[] = "Returns atomic number density"; -static PyObject * smelib_GetNatom(PyObject * self, PyObject *args) +static PyObject *smelib_GetNatom(PyObject *self, PyObject *args) { const int n = 2; - void * args_c[n]; - const char * result = NULL; + void *args_c[n]; + const char *result = NULL; short length = 0; - PyArrayObject * arr = NULL; + PyArrayObject *arr = NULL; length = GetNRHOX(); npy_intp dims[] = {length}; - arr = (PyArrayObject*) PyArray_SimpleNew(1, dims, NPY_DOUBLE); + arr = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_DOUBLE); args_c[0] = &length; args_c[1] = PyArray_DATA(arr); @@ -908,22 +965,22 @@ static PyObject * smelib_GetNatom(PyObject * self, PyObject *args) PyErr_SetString(PyExc_RuntimeError, result); return NULL; } - return (PyObject*) arr; + return (PyObject *)arr; } static char smelib_GetNelec_docstring[] = "Returns electron number density"; -static PyObject * smelib_GetNelec(PyObject * self, PyObject *args) +static PyObject *smelib_GetNelec(PyObject *self, PyObject *args) { const int n = 2; - void * args_c[n]; - const char * result = NULL; + void *args_c[n]; + const char *result = NULL; short length = 0; - PyArrayObject * arr = NULL; + PyArrayObject *arr = NULL; length = GetNRHOX(); npy_intp dims[] = {length}; - arr = (PyArrayObject*) PyArray_SimpleNew(1, dims, NPY_DOUBLE); + arr = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_DOUBLE); args_c[0] = &length; args_c[1] = PyArray_DATA(arr); @@ -935,69 +992,76 @@ static PyObject * smelib_GetNelec(PyObject * self, PyObject *args) PyErr_SetString(PyExc_RuntimeError, result); return NULL; } - return (PyObject*) arr; + return (PyObject *)arr; } static char smelib_Transf_docstring[] = "Computes spectral synthesis"; -static PyObject * smelib_Transf(PyObject * self, PyObject *args, PyObject * kwds) +static PyObject *smelib_Transf(PyObject *self, PyObject *args, PyObject *kwds) { const int n = 12; - void * args_c[n]; - const char * result = NULL; - + void *args_c[n]; + const char *result = NULL; + short nmu, keep_lineop = 1, long_continuum = 1; int nwmax = 40000, nw = 0; double accrt = 1e-4, accwi = 3e-3; npy_intp dims[1]; npy_intp dims2[2]; - PyObject * mu_obj = NULL, * wave_obj = NULL; - PyObject * return_tuple = NULL; + PyObject *mu_obj = NULL, *wave_obj = NULL; + PyObject *return_tuple = NULL; - PyArrayObject * mu_arr = NULL, * cint_arr = NULL, * cintr_arr = NULL; - PyArrayObject * wave_arr = NULL, * sint_arr = NULL; + PyArrayObject *mu_arr = NULL, *cint_arr = NULL, *cintr_arr = NULL; + PyArrayObject *wave_arr = NULL, *sint_arr = NULL; - static const char * keywords[] = {"mu", "wave", "nwmax", "accrt", "accwi", "keep_lineop", "long_continuum", NULL}; - if (!PyArg_ParseTupleAndKeywords(args, kwds, "O|Oiddhh", const_cast(keywords), - &mu_obj, &wave_obj, &nwmax, &accrt, &accwi, &keep_lineop, &long_continuum)) + static const char *keywords[] = {"mu", "wave", "nwmax", "accrt", "accwi", "keep_lineop", "long_continuum", NULL}; + if (!PyArg_ParseTupleAndKeywords(args, kwds, "O|Oiddhh", const_cast(keywords), + &mu_obj, &wave_obj, &nwmax, &accrt, &accwi, &keep_lineop, &long_continuum)) return NULL; - mu_arr = (PyArrayObject*) PyArray_FROM_OTF(mu_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - if (mu_arr == NULL) goto fail; + mu_arr = (PyArrayObject *)PyArray_FROM_OTF(mu_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + if (mu_arr == NULL) + goto fail; - if (PyArray_NDIM(mu_arr) != 1){ + if (PyArray_NDIM(mu_arr) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected mu array of ndim == 1"); goto fail; } - if (wave_obj != NULL && wave_obj != Py_None){ + if (wave_obj != NULL && wave_obj != Py_None) + { // Reuse wavelength grid - wave_arr = (PyArrayObject*) PyArray_FROM_OTF(wave_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - if (wave_arr == NULL) goto fail; + wave_arr = (PyArrayObject *)PyArray_FROM_OTF(wave_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + if (wave_arr == NULL) + goto fail; - if (PyArray_NDIM(wave_arr) != 1){ + if (PyArray_NDIM(wave_arr) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected wavelength array of ndim == 1"); goto fail; } nw = PyArray_DIM(wave_arr, 0); nwmax = nw; - } else { + } + else + { // Create a new wavelength grid nw = 0; dims[0] = nwmax; - wave_arr = (PyArrayObject*) PyArray_SimpleNew(1, dims, NPY_DOUBLE); + wave_arr = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_DOUBLE); } nmu = PyArray_DIM(mu_arr, 0); dims[0] = nmu; - cintr_arr = (PyArrayObject*) PyArray_SimpleNew(1, dims, NPY_DOUBLE); + cintr_arr = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_DOUBLE); dims2[0] = nwmax; dims2[1] = nmu; - cint_arr = (PyArrayObject*) PyArray_SimpleNew(2, dims2, NPY_DOUBLE); - sint_arr = (PyArrayObject*) PyArray_SimpleNew(2, dims2, NPY_DOUBLE); + cint_arr = (PyArrayObject *)PyArray_SimpleNew(2, dims2, NPY_DOUBLE); + sint_arr = (PyArrayObject *)PyArray_SimpleNew(2, dims2, NPY_DOUBLE); args_c[0] = &nmu; args_c[1] = PyArray_DATA(mu_arr); @@ -1011,7 +1075,7 @@ static PyObject * smelib_Transf(PyObject * self, PyObject *args, PyObject * kwds args_c[9] = &accwi; args_c[10] = &keep_lineop; args_c[11] = &long_continuum; - + result = Transf(n, args_c); if (result != NULL && result[0] != OK_response) @@ -1024,8 +1088,8 @@ static PyObject * smelib_Transf(PyObject * self, PyObject *args, PyObject * kwds Py_DECREF(cintr_arr); // return nw, wave, sint_arr, cint_arr - return_tuple = Py_BuildValue("iOOO", nw, (PyObject*) wave_arr, - (PyObject*) sint_arr, (PyObject *) cint_arr); + return_tuple = Py_BuildValue("iOOO", nw, (PyObject *)wave_arr, + (PyObject *)sint_arr, (PyObject *)cint_arr); return return_tuple; fail: @@ -1038,27 +1102,29 @@ static PyObject * smelib_Transf(PyObject * self, PyObject *args, PyObject * kwds } static char smelib_CentralDepth_docstring[] = "Computes line central depths"; -static PyObject * smelib_CentralDepth(PyObject * self, PyObject *args, PyObject * kwds) +static PyObject *smelib_CentralDepth(PyObject *self, PyObject *args, PyObject *kwds) { const int n = 5; - void * args_c[n]; - const char * result = NULL; + void *args_c[n]; + const char *result = NULL; npy_intp dims[1]; int nmu, nwsize; double accrt = 1e-4; - PyObject * mu_obj = NULL; - PyArrayObject * mu_arr = NULL, * table_arr = NULL; + PyObject *mu_obj = NULL; + PyArrayObject *mu_arr = NULL, *table_arr = NULL; - static const char * keywords[] = {"mu", "accrt", NULL}; + static const char *keywords[] = {"mu", "accrt", NULL}; if (!PyArg_ParseTupleAndKeywords(args, kwds, "O|d", const_cast(keywords), - &mu_obj, &accrt)) + &mu_obj, &accrt)) return NULL; - mu_arr = (PyArrayObject *) PyArray_FROM_OTF(mu_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); - if (mu_arr == NULL) goto fail; + mu_arr = (PyArrayObject *)PyArray_FROM_OTF(mu_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + if (mu_arr == NULL) + goto fail; - if (PyArray_NDIM(mu_arr) != 0){ + if (PyArray_NDIM(mu_arr) != 1) + { PyErr_SetString(PyExc_ValueError, "Expected mu array with ndim == 1"); goto fail; } @@ -1067,21 +1133,21 @@ static PyObject * smelib_CentralDepth(PyObject * self, PyObject *args, PyObject nwsize = GetNLINES(); dims[0] = nwsize; - table_arr = (PyArrayObject *) PyArray_SimpleNew(1, dims, NPY_FLOAT); - + table_arr = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_FLOAT); + args_c[0] = &nmu; args_c[1] = PyArray_DATA(mu_arr); args_c[2] = &nwsize; args_c[3] = PyArray_DATA(table_arr); args_c[4] = &accrt; result = CentralDepth(n, args_c); - + if (result != NULL && result[0] != OK_response) { PyErr_SetString(PyExc_RuntimeError, result); goto fail; } - return (PyObject *) table_arr; + return (PyObject *)table_arr; fail: Py_XDECREF(mu_arr); @@ -1090,27 +1156,27 @@ static PyObject * smelib_CentralDepth(PyObject * self, PyObject *args, PyObject } static char smelib_GetLineOpacity_docstring[] = "Returns specific line opacity"; -static PyObject * smelib_GetLineOpacity(PyObject * self, PyObject *args) +static PyObject *smelib_GetLineOpacity(PyObject *self, PyObject *args) { const int n = 7; - void * args_c[n]; - const char * result = NULL; + void *args_c[n]; + const char *result = NULL; npy_intp dims[1]; short depth; double wave; - PyObject * return_tuple; - PyArrayObject * lop=NULL, *cop=NULL, *scr=NULL, *tsf=NULL,*csf=NULL; + PyObject *return_tuple; + PyArrayObject *lop = NULL, *cop = NULL, *scr = NULL, *tsf = NULL, *csf = NULL; if (!PyArg_ParseTuple(args, "d", &wave)) return NULL; depth = GetNRHOX(); dims[0] = depth; - lop = (PyArrayObject*) PyArray_SimpleNew(1, dims, NPY_DOUBLE); - cop = (PyArrayObject*) PyArray_SimpleNew(1, dims, NPY_DOUBLE); - scr = (PyArrayObject*) PyArray_SimpleNew(1, dims, NPY_DOUBLE); - tsf = (PyArrayObject*) PyArray_SimpleNew(1, dims, NPY_DOUBLE); - csf = (PyArrayObject*) PyArray_SimpleNew(1, dims, NPY_DOUBLE); + lop = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_DOUBLE); + cop = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_DOUBLE); + scr = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_DOUBLE); + tsf = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_DOUBLE); + csf = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_DOUBLE); // wave, nmu, lop, cop, scr, tsf, csf, args_c[0] = &wave; @@ -1121,7 +1187,7 @@ static PyObject * smelib_GetLineOpacity(PyObject * self, PyObject *args) args_c[5] = PyArray_DATA(tsf); args_c[6] = PyArray_DATA(csf); result = GetLineOpacity(n, args_c); - + if (result != NULL && result[0] != OK_response) { Py_DECREF(lop); @@ -1133,26 +1199,26 @@ static PyObject * smelib_GetLineOpacity(PyObject * self, PyObject *args) return NULL; } - return_tuple = Py_BuildValue("OOOOO", (PyObject*) lop, (PyObject*) cop, - (PyObject*) scr, (PyObject*) tsf, (PyObject*) csf); + return_tuple = Py_BuildValue("OOOOO", (PyObject *)lop, (PyObject *)cop, + (PyObject *)scr, (PyObject *)tsf, (PyObject *)csf); return return_tuple; } static char smelib_GetLineRange_docstring[] = "Get validity range for every line"; -static PyObject * smelib_GetLineRange(PyObject * self, PyObject *args) +static PyObject *smelib_GetLineRange(PyObject *self, PyObject *args) { const int n = 2; - void * args_c[n]; - const char * result = NULL; + void *args_c[n]; + const char *result = NULL; npy_intp dims[2]; int n_lines; - PyArrayObject * arr = NULL; + PyArrayObject *arr = NULL; n_lines = GetNLINES(); dims[0] = n_lines; dims[1] = 2; - arr = (PyArrayObject*) PyArray_SimpleNew(2, dims, NPY_DOUBLE); + arr = (PyArrayObject *)PyArray_SimpleNew(2, dims, NPY_DOUBLE); args_c[0] = PyArray_DATA(arr); args_c[1] = &n_lines; @@ -1165,23 +1231,23 @@ static PyObject * smelib_GetLineRange(PyObject * self, PyObject *args) return NULL; } - return (PyObject*) arr; + return (PyObject *)arr; } static char smelib_GetNLTEflags_docstring[] = "Get line list NLTE flags"; -static PyObject * smelib_GetNLTEflags(PyObject * self, PyObject *args) +static PyObject *smelib_GetNLTEflags(PyObject *self, PyObject *args) { const int n = 2; - void * args_c[n]; - const char * result = NULL; + void *args_c[n]; + const char *result = NULL; npy_intp dims[2]; int n_lines; - PyArrayObject * arr = NULL; + PyArrayObject *arr = NULL; n_lines = GetNLINES(); dims[0] = n_lines; - arr = (PyArrayObject*) PyArray_SimpleNew(1, dims, NPY_SHORT); + arr = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_SHORT); args_c[0] = PyArray_DATA(arr); args_c[1] = &n_lines; @@ -1194,7 +1260,106 @@ static PyObject * smelib_GetNLTEflags(PyObject * self, PyObject *args) return NULL; } - return (PyObject*) arr; + return (PyObject *)arr; +} + +static char smelib_ContributionFunctions_docstring[] = "Compute contribution functions."; +static PyObject *smelib_ContributionFunctions(PyObject *self, PyObject *args, PyObject *kwds) +{ + /* parse Python arguments here — same signature SME expects: + int n_mu, double *mu, int nw_avail, double acc_rt, etc. */ + + const int n = 8; + void *args_c[n]; + const char *result = NULL; + + /* allocate NumPy arrays for the output */ + short nmu, keep_lineop = 1, long_continuum = 1; + double accrt = 1e-4, accwi = 3e-3; + int nw = 0, nrhox = GetNRHOX(), nwmax = 40000; + + // npy_intp dims[1], dims2[2], dims3[3]; + npy_intp dims3[3]; + + PyObject *mu_obj = NULL, *wave_obj = NULL; + PyArrayObject *mu_arr = NULL; + PyArrayObject *wave_arr = NULL; + PyArrayObject *table_arr = NULL, *ctable_arr = NULL; + PyObject *ret_tuple = NULL; + + static const char *keywords[] = {"mu", "wave", "nwmax", "accrt", "accwi", "keep_lineop", "long_continuum", NULL}; + if (!PyArg_ParseTupleAndKeywords(args, kwds, "O|Oiddhh", const_cast(keywords), + &mu_obj, &wave_obj, &nwmax, &accrt, &accwi, &keep_lineop, &long_continuum)) + return NULL; + + mu_arr = (PyArrayObject *)PyArray_FROM_OTF(mu_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + if (mu_arr == NULL) + goto fail; + + nmu = PyArray_DIM(mu_arr, 0); + + if (PyArray_NDIM(mu_arr) != 1) + { + PyErr_SetString(PyExc_ValueError, "Expected mu array of ndim == 1"); + goto fail; + } + + if (wave_obj != NULL && wave_obj != Py_None) + { + // Reuse wavelength grid + wave_arr = (PyArrayObject *)PyArray_FROM_OTF(wave_obj, NPY_DOUBLE, NPY_ARRAY_IN_ARRAY); + if (wave_arr == NULL) + goto fail; + + if (PyArray_NDIM(wave_arr) != 1) + { + PyErr_SetString(PyExc_ValueError, "Expected wavelength array of ndim == 1"); + goto fail; + } + + nw = PyArray_DIM(wave_arr, 0); + nwmax = nw; + } + else + { + goto fail; + // // Create a new wavelength grid + // nw = 0; + // dims[0] = nwmax; + // wave_arr = (PyArrayObject *)PyArray_SimpleNew(1, dims, NPY_DOUBLE); + } + + // dims2[0] = nw; + // dims2[1] = nrhox; + dims3[0] = nwmax; + dims3[1] = nmu; + dims3[2] = nrhox; + table_arr = (PyArrayObject *)PyArray_SimpleNew(3, dims3, NPY_DOUBLE); + ctable_arr = (PyArrayObject *)PyArray_SimpleNew(3, dims3, NPY_DOUBLE); + + args_c[0] = &nmu; + args_c[1] = PyArray_DATA(mu_arr); + args_c[2] = &nw; + args_c[3] = &nw; + args_c[4] = PyArray_DATA(wave_arr); + args_c[5] = PyArray_DATA(table_arr); + args_c[6] = PyArray_DATA(ctable_arr); + args_c[7] = &long_continuum; + + result = Contribution_functions(n, args_c); + if (result != NULL && result[0] != OK_response) + { + PyErr_SetString(PyExc_RuntimeError, result); + goto fail; + } + ret_tuple = PyTuple_New(2); + PyTuple_SET_ITEM(ret_tuple, 0, (PyObject *)table_arr); + PyTuple_SET_ITEM(ret_tuple, 1, (PyObject *)ctable_arr); + return ret_tuple; + /* return the NumPy arrays in a tuple */ +fail: +return NULL; + } static PyMethodDef module_methods[] = { @@ -1209,35 +1374,34 @@ static PyMethodDef module_methods[] = { {"InputLineList", smelib_InputLineList, METH_VARARGS, smelib_InputLineList_docstring}, {"OutputLineList", smelib_OutputLineList, METH_NOARGS, smelib_OutputLineList_docstring}, {"UpdateLineList", smelib_UpdateLineList, METH_VARARGS, smelib_UpdateLineList_docstring}, - {"InputModel", (PyCFunction)(void(*)(void))smelib_InputModel, METH_VARARGS|METH_KEYWORDS, smelib_InputModel_docstring}, + {"InputModel", (PyCFunction)(void (*)(void))smelib_InputModel, METH_VARARGS | METH_KEYWORDS, smelib_InputModel_docstring}, {"InputDepartureCoefficients", smelib_InputDepartureCoefficients, METH_VARARGS, smelib_InputDepartureCoefficients_docstring}, {"GetDepartureCoefficients", smelib_GetDepartureCoefficients, METH_VARARGS, smelib_GetDepartureCoefficients_docstring}, {"ResetDepartureCoefficients", smelib_ResetDepartureCoefficients, METH_NOARGS, smelib_ResetDepartureCoefficients_docstring}, {"InputAbund", smelib_InputAbund, METH_VARARGS, smelib_InputAbund_docstring}, {"Opacity", smelib_Opacity, METH_NOARGS, smelib_Opacity_docstring}, - {"GetOpacity", (PyCFunction)(void(*)(void))smelib_GetOpacity, METH_VARARGS|METH_KEYWORDS, smelib_GetOpacity_docstring}, + {"GetOpacity", (PyCFunction)(void (*)(void))smelib_GetOpacity, METH_VARARGS | METH_KEYWORDS, smelib_GetOpacity_docstring}, {"Ionization", smelib_Ionization, METH_VARARGS, smelib_Ionization_docstring}, {"GetDensity", smelib_GetDensity, METH_NOARGS, smelib_GetDensity_docstring}, {"GetNatom", smelib_GetNatom, METH_NOARGS, smelib_GetNatom_docstring}, {"GetNelec", smelib_GetNelec, METH_NOARGS, smelib_GetNelec_docstring}, - {"Transf", (PyCFunction)(void(*)(void))smelib_Transf, METH_VARARGS|METH_KEYWORDS, smelib_Transf_docstring}, - {"CentralDepth", (PyCFunction)(void(*)(void))smelib_CentralDepth, METH_VARARGS|METH_KEYWORDS, smelib_CentralDepth_docstring}, + {"Transf", (PyCFunction)(void (*)(void))smelib_Transf, METH_VARARGS | METH_KEYWORDS, smelib_Transf_docstring}, + {"CentralDepth", (PyCFunction)(void (*)(void))smelib_CentralDepth, METH_VARARGS | METH_KEYWORDS, smelib_CentralDepth_docstring}, {"GetLineOpacity", smelib_GetLineOpacity, METH_VARARGS, smelib_GetLineOpacity_docstring}, {"GetLineRange", smelib_GetLineRange, METH_NOARGS, smelib_GetLineRange_docstring}, {"GetNLTEflags", smelib_GetNLTEflags, METH_NOARGS, smelib_GetNLTEflags_docstring}, - {NULL, NULL, 0, NULL} -}; + {"ContributionFunctions", (PyCFunction)smelib_ContributionFunctions, METH_VARARGS | METH_KEYWORDS, smelib_ContributionFunctions_docstring}, + {NULL, NULL, 0, NULL}}; PyMODINIT_FUNC PyInit__smelib(void) { static struct PyModuleDef smelibmodule = { - PyModuleDef_HEAD_INIT, - "smelib", /* name of module */ - module_docstring, /* module documentation, may be NULL */ - -1, /* size of per-interpreter state of the module, + PyModuleDef_HEAD_INIT, + "smelib", /* name of module */ + module_docstring, /* module documentation, may be NULL */ + -1, /* size of per-interpreter state of the module, or -1 if the module keeps state in global variables. */ - module_methods - }; + module_methods}; PyObject *m = PyModule_Create(&smelibmodule); if (m == NULL) diff --git a/pymodule/setup.py b/pymodule/setup.py index 2bf7b0d..36418cc 100644 --- a/pymodule/setup.py +++ b/pymodule/setup.py @@ -1,9 +1,9 @@ from os.path import join, dirname, abspath from distutils.core import setup, Extension -import numpy.distutils.misc_util +import numpy as np libdir = abspath(join(dirname(__file__), "../lib")) -include_dirs = numpy.distutils.misc_util.get_numpy_include_dirs() +include_dirs = [np.get_include()] include_dirs += [libdir] module = Extension( diff --git a/pymodule/sme_synth_faster.h b/pymodule/sme_synth_faster.h index 2be81b5..35e421f 100644 --- a/pymodule/sme_synth_faster.h +++ b/pymodule/sme_synth_faster.h @@ -8,7 +8,7 @@ // The SME library version (and compilation date) #ifndef VERSION -#define VERSION "6.03, July 2019" +#define VERSION "6.13, June 2025" #endif /* Datafile locations */ @@ -66,3 +66,4 @@ extern "C" const char *SME_DLL Transf(int n, void *arg[]); / extern "C" const char *SME_DLL CentralDepth(int n, void *arg[]); /* Computes line central depths */ extern "C" const char *SME_DLL GetLineOpacity(int n, void *arg[]); /* Returns specific line opacity */ extern "C" const char *SME_DLL GetLineRange(int n, void *arg[]); /* Get validity range for every line */ +extern "C" const char *SME_DLL Contribution_functions(int n, void *arg[]); /* Get contribution functions */ \ No newline at end of file diff --git a/src/data/Fe1_Zatsarinny2019.dat.INTEL b/src/data/Fe1_Zatsarinny2019.dat.INTEL new file mode 100644 index 0000000..e05a239 Binary files /dev/null and b/src/data/Fe1_Zatsarinny2019.dat.INTEL differ diff --git a/src/eos/DEFAULT.EOS.current b/src/eos/DEFAULT.EOS.current new file mode 100644 index 0000000..5dcb019 --- /dev/null +++ b/src/eos/DEFAULT.EOS.current @@ -0,0 +1,71 @@ +c parameter (NDEF=317) +c parameter (NDEF=315) +C Problems +C H3+ +C OH- +C HS- +C H2- +C CN- +C C2- +C BO- +C CS- +C +C IDL lines to get NDEF: +C a=strarr(50) & read,a +C i=where(strmid(a,0,1) ne 'c') & a=a[i] +C help,where(byte(a) eq (byte(','))[0], ndef) +C print,'parameter (NDEF='+strtrim(ndef+1,2)+')' +C + parameter (NDEF=317) + character*(SPCHAR) default(NDEF) + SAVE default + data default/ + * 'H' ,'H+', + * 'He','He+','He++','Li','Li+','Li++','Be','Be+','Be++', + * 'B' ,'B+' ,'B++' ,'C' ,'C+' ,'C++' ,'N' ,'N+' ,'N++', + * 'O' ,'O+' ,'O++' ,'F' ,'F+' ,'F++' ,'Ne','Ne+','Ne++', + * 'Na','Na+','Na++','Mg','Mg+','Mg++','Al','Al+','Al++', + * 'Si','Si+','Si++','P' ,'P+' ,'P++' ,'S' ,'S+' ,'S++', + * 'Cl','Cl+','Cl++','Ar','Ar+','Ar++','K' ,'K+' ,'K++', + * 'Ca','Ca+','Ca++','Sc','Sc+','Sc++','Ti','Ti+','Ti++', + * 'V' ,'V+' ,'V++' ,'Cr','Cr+','Cr++','Mn','Mn+','Mn++', + * 'Fe','Fe+','Fe++','Co','Co+','Co++','Ni','Ni+','Ni++', + * 'Cu','Cu+','Cu++','Zn','Zn+','Zn++','Ga','Ga+','Ga++', + * 'Kr','Kr+','Kr++','Rb','Rb+','Rb++','Sr','Sr+','Sr++', + * 'Y' ,'Y+' ,'Y++' ,'Zr','Zr+','Zr++','Nb','Nb+','Nb++', + * 'Ba','Ba+','Ba++','La','La+','La++', + * 'H2','CO','H2O','OH','N2','SiO','HS','H2S','NH','SiH', + * 'CH','H2+','NO','MgH','HCl','SiS','AlOH','NH2','AlH', + * 'CN','CO2','SO','TiO','S2','FeH' ,'NH3','HCN','HCO', + * 'O2','CH2','HF','CaH','Al2O','AlO','CH3','SiH2', + * 'MgO','C2','TiO2','VO2','NaH','AlCl','AlF','VO','CS', + * 'MgOH','PO2','CaOH','PH2','C2H','ScO','AlO2H','AlS', + * 'FeO','CrO','CH4','NS','SO2','SiN','OH-','ZrO','NO+', +c * 'FeO','CrO','CH4','NS','SO2','SiN', 'ZrO','NO+', + * 'ZrO2','BO','SiO2','HBO','SiC','YO2','TiS','HBO2', + * 'C2H2','OCS','ZrO+','NaOH', + * 'CaCl','AlOF','YO','NaCl','C2O','CHP','HS-','H2-', +c * 'CaCl','AlOF','YO','NaCl','C2O','CHP', + * 'TiH','PH3','MgS','TiO+','LaO2','Si2','SiH4','BH2', + * 'AlOCl','LaO','C2N','AlBO2','KCl','SiH-','CaF', +c * 'AlOCl','LaO','C2N','AlBO2','KCl', 'CaF', + * 'CaO2H2','KOH','CN-','Al2O2','BaOH','SrOH','BO2', +c * 'CaO2H2','KOH', 'Al2O2','BaOH','SrOH','BO2', + * 'SiF','CH-','C3','C2-','MgO2H2','BeOH','HBS','SiC2', +c * 'SiF', 'C3', 'MgO2H2','BeOH','HBS','SiC2', + * 'FeO2H2','CrO2','BeH2O2','BH3','NaCN','BeH2','Si2N', + * 'CaCl2','NaBO2','C3H','OBF','CS2','LiOH','Al2','LiCl', + * 'TiOCl','C2H4','CHCl','TiCl','AlOF2','KBO2','Si2C', + * 'CHF','BO-','AlO2','BaO2H2','OTiF','CS-','C2N2', +c * 'CHF', 'AlO2','BaO2H2','OTiF', 'C2N2', + * 'SrO2H2','ClCN','AlClF','KCN','AlCl2','BaCl2','AlF2', + * 'MgCl2', + * 'FeO-','H3+', + * 'BO2H2','SiH3Cl','FeCl2','Si3','SiH3F','CH3Cl', + * 'SrCl2','CaF2','TiF2','LiBO2','MgClF','BeBO2','C2HCl', + * 'TiCl2','C4','H3BO3','MgF2','BaClF','BeF2','C2HF', + * 'BeCl2','TiOCl2','ZrCl2','BaF2','BeC2','Be2O','SrF2', + * 'ZrF2','FeF2','P4','SiH2F2','H3O+','C5','TiF3', + * 'TiCl3','ZrCl3','Na2Cl2','Na2O2H2','Be3O3','K2Cl2', + * 'K2O2H2','ZrCl4','Na2C2N2','ZrF4','Li2O2H2', + * 'H-','C-','O-','Si-','Cl-'/ diff --git a/src/eos/SIZES.EOS b/src/eos/SIZES.EOS index 278c8df..8f6931c 100644 --- a/src/eos/SIZES.EOS +++ b/src/eos/SIZES.EOS @@ -1,29 +1,29 @@ - INTEGER IONSIZ - PARAMETER (IONSIZ=6) -C -C Parameters used by the Equation of State (EOS) code. -C - INTEGER ELEDIM,SPCHAR,SPLSIZ - PARAMETER (ELEDIM=120,SPCHAR=8,SPLSIZ=650) -C -C ELEDIM - Used to dimension arrays (IATOM, INDSP, P) containing data -C for each element that appears in the full species list (SPLIST). -C Also used to dimension arrays (A, B, and AL) used in solving the -C linearized equilibrium equations. ELEDIM must be less than or equal -C to the total number of unique elements that appear in the species -C list. -C -C ELESIZ - Used to dimension the arrays ELEMEN and AMASS, which contain -C the name and atomic mass (in AMU) of each element (no molecules!). -C -C SPCHAR - Maximum number of characters required to store species names. -C Note that SPCHAR must be large enough to allow two spaces after each -C neutral molecular species (see MPARSE in eos.f). -C -C SPLSIZ - Used to dimension the local arrays XNPF, PFUNC, and POTION, -C which contain "zeta", partition functions, and ionization potentials. -C Should also be used (if possible) by the calling routine to dimension -C the SPNAME and ION arrays. SPLSIZ must be large enough to handle the -C base set of species used when computing the molecular equilibrium and -C also any additional species that appear only in the line list. -C + INTEGER IONSIZ + PARAMETER (IONSIZ=6) +C +C Parameters used by the Equation of State (EOS) code. +C + INTEGER ELEDIM,SPCHAR,SPLSIZ + PARAMETER (ELEDIM=120,SPCHAR=8,SPLSIZ=650) +C +C ELEDIM - Used to dimension arrays (IATOM, INDSP, P) containing data +C for each element that appears in the full species list (SPLIST). +C Also used to dimension arrays (A, B, and AL) used in solving the +C linearized equilibrium equations. ELEDIM must be less than or equal +C to the total number of unique elements that appear in the species +C list. +C +C ELESIZ - Used to dimension the arrays ELEMEN and AMASS, which contain +C the name and atomic mass (in AMU) of each element (no molecules!). +C +C SPCHAR - Maximum number of characters required to store species names. +C Note that SPCHAR must be large enough to allow two spaces after each +C neutral molecular species (see MPARSE in eos.f). +C +C SPLSIZ - Used to dimension the local arrays XNPF, PFUNC, and POTION, +C which contain "zeta", partition functions, and ionization potentials. +C Should also be used (if possible) by the calling routine to dimension +C the SPNAME and ION arrays. SPLSIZ must be large enough to handle the +C base set of species used when computing the molecular equilibrium and +C also any additional species that appear only in the line list. +C diff --git a/src/eos/eos.f b/src/eos/eos.f index 31a271a..6d52dc1 100644 --- a/src/eos/eos.f +++ b/src/eos/eos.f @@ -1,5341 +1,6039 @@ -C========================================================================= -C EQCOUNT: Counts the list of species for solving the equation of state by -C merging the default list and species present in the line list. -C -C We assume that only neutral molecules can appear in the line list. -C For atoms, all the ions present in the table of partition functions -C are added to the list. Atomic names are case sensitive, that is the first -C character must be uppercase and for 2 character names the second character -C must be lower case. -C -C Inputs: -C ELEMEN - the names of chemical elements in the periodic table -C SPNAME - the names of the species present in the line lists + continuous -C absorbers -C ION - ionization stage (1 -neutral, 2 - first ion etc.) -C NLINES - the length of the line list, also dimensions of arrays SPNAME, -C ION, SPINDX -C NLIST - if >0 on input, indicates that the default list of species have -C been loaded, otherwise EQLIST loads the default list to SPLIST. -C ELESIZ - Size of all arrays related to atomic list. -C -C Return code 0: OK -C 1: illegal species name -C >1: SPLSIZ is too small -C - integer function eqcount(elemen,spname,ion,nlines,nlist, - * ELESIZ) - INCLUDE 'SIZES.EOS' - - integer nlines,nlist,ELESIZ - character*(3) elemen(ELESIZ) - character*2 tmp - character*(SPCHAR) spname(nlines) - character*(SPCHAR) tmplist(SPLSIZ),chname - integer ion(nlines),ionmax,ionmaxx - real a(IONSIZ) - double precision b(IONSIZ) - INCLUDE 'DEFAULT.EOS' -C - eqcount=0 - ionmax=0 - ncount=NDEF -C -C Associate each species in SPNAME with an entry in SPLIST. If SPNAME -C contains a new species not in SPLIST, then add that new species at -C the end of SPLIST. -C - if(nlines.gt.0) then - do 6 ilin=1,nlines - call mbuild(spname(ilin),ion(ilin)-1,chname) - do ispec=1,ncount - if(tmplist(ispec).eq.chname) goto 6 - end do -C -C Look for atomic species. Negative ions (e.g. H-) are treated as molecules -C - if((spname(ilin)(2:2).EQ.' '.OR. - * (spname(ilin)(3:3).EQ.' '.AND. - * spname(ilin)(2:2).GE.'a'.AND. - * spname(ilin)(2:2).LE.'z')).AND. - * ion(ilin).GT.0) then - iel=0 - tmp=spname(ilin)(1:2) - do i=1,ELESIZ - if(tmp.eq.elemen(i)(1:2)) then - iel=i - goto 4 - endif - end do - if(iel.lt.1) then - eqcount=1 - write(*,*) 'eqcount: Wrong species: ',spname(ilin) - stop - end if - 4 call XSAHA(iel,1.,1.,1.,ionmaxx,a,b,5) - if(ionmax.gt.0) ionmaxx=ionmax - if(ionmaxx.lt.ion(ilin)) then - write(*,*) ilin,ion(ilin),nlines - write(*,*) 'XSAHA has no partition function for '//chname - stop - endif - tmplist(ncount+1)=elemen(iel)(1:2) - if(ionmaxx.gt.1) then - do i=2,ionmaxx - ncount=ncount+1 - i1=index(tmplist(ncount),' ') - tmplist(ncount+1)=tmplist(ncount)(1:i1-1)//'+' - end do - end if - ncount=ncount+1 - else -C -C Molecules are counted here -C - tmplist(ncount+1)=chname - ncount=ncount+1 - end if - 6 continue - endif -C -C All lines have been processed, add free electrons and return -C - nlist=ncount+1 - eqcount=0 -C - return - end - -C========================================================================= -C EQLIST: Creates the list of species for solving the equation of state by -C merging the default list and species present in the line list. -C -C We assume that only neutral molecules can appear in the line list. -C For atoms, all the ions present in the table of partition functions -C are added to the list. Atomic names are case sensitive, that is the first -C character must be uppercase and for 2 character names the second character -C must be lower case. -C -C Inputs: -C ELEMEN - the names of chemical elements in the periodic table -C SPNAME - the names of the species present in the line lists + continuous -C absorbers -C ION - ionization stage (1 -neutral, 2 - first ion etc.) -C NLINES - the length of the line list, also dimensions of arrays SPNAME, -C ION, SPINDX -C NLIST - if >0 on input, indicates that the default list of species have -C been loaded, otherwise EQLIST loads the default list to SPLIST. -C SPLDIM - maximum length of the compiled lists of species SPLIST (must -C be smaller than SPLSIZ). -C ELESIZ - Size of all arrays related to atomic list. -C -C Outputs: -C SPINDX - index array of size NLINES which upon return holds pointers to -C the complete list of species SPLIST: line L is produced by -C species SPLIST(SPINDEX(L)) -C SPLIST - upon return contains the compiled list of all species (default -C list + species in the line list + continuous absorbers) -C NLIST - the size of the compiled list of species SPLIST -C -C Return code 0: OK -C 1: illegal species name -C 2: SPLDIM is too small) -C 3: Missing ionization stage -C 4: e- is not the last item in the list -C 5: Unreasonable abundances -C -C 2006.12.27 - converted eqlist to a function for compatibility with the SME -C -C - integer*4 function eqlist(abund,elemen,spname,ion,spindx,splist, - & nlines,nlist,SPLDIM,ELESIZ) - INCLUDE 'SIZES.EOS' - - integer nlines,nlist,SPLDIM,ELESIZ - character*(SPCHAR) spname(nlines),splist(SPLDIM) - character*(3) elemen(ELESIZ) - character*2 tmp - integer ion(nlines),spindx(nlines),ionmax,ionmaxx - dimension abund(ELESIZ) - real a(IONSIZ) - double precision b(IONSIZ) -C -C SPLIST should contain all the major contributors to the electron pressure, -C and all the molecules which significantly affect atomic partial pressures. -C For each call to EQSTAT, the base set of species at the beginning of SPLIST -C are supplemented by any new species that appear in SPNAME. It is common -C for some of the species in the base set (at the beginning of SPNAME) to be -C duplicated in SPNAME. This allows one to get ZETA for these species and is -C not a problem. -C - integer splmax - character*(SPCHAR) chname - INCLUDE 'DEFAULT.EOS' -C -C Determine maximum allowed number of species, based on sizes of arrays -C defined locally (using SPLSIZ) and passed by argument (using spldim). -C - splmax=min(SPLSIZ,SPLDIM) -C -C Load base set of species (SPLIST) with default set of species (DEFAULT), -C if passed value of NLIST is 0. Be sure to include "e-" at the end of -C SPLIST. -C - idef=0 - ionmax=0 - if(nlist.eq.0) then -C -C Copy the default list and check if we have enough space first -C - do jdef=1,NDEF - splist(jdef)=default(jdef) - end do - nlist=NDEF -C -C Copy the default list and check if we have enough space first -C - idef=nlist - if(nlist.ge.splmax) goto 900 -C -C nlines set to -1 indicates that we need to get partial pressures for all atoms -C This mode is meant for use within VALD -C - if(nlines.eq.-1) then -c -c Add all atoms first (the call to XSAHA is dummy, -C just to get the number of ions available in the table) -c - do iel=1,ELESIZ - call XSAHA(iel,1.,1.,1.,ionmaxx,a,b,5) - if(ionmax.gt.0) ionmaxx=ionmax - idef=idef+1 - if(idef.gt.splmax) goto 900 - splist(idef)=elemen(iel)(1:2) - if(ionmaxx.gt.1) then - do i=2,ionmaxx - idef=idef+1 - if(idef.gt.splmax) goto 900 - splist(idef)=splist(idef-1) - isp=index(splist(idef),' ') - if(isp.le.0) then - write(*,*) 'eqlist: Insufficient length of splist ', - * 'elements to store ion',elemen(iel)(1:2),i, - * idef,SPCHAR - eqlist=2 - return - endif - splist(idef)(isp:isp)='+' - end do - end if - end do - nlist=idef - endif - endif -C -C Check that abundances are sensible. -C - absum=0.0 - do ielem=1,ELESIZ - if(abund(ielem).lt.0.0.or.abund(ielem).gt.1.0) then - write(*,40) ielem,abund(ielem) - 40 format('eqlist: bad abundance for element',i3,':',1pe13.4) - write(*,*) (abund(ispec),ispec=1,99) - eqlist=5 - return - endif - absum=absum+abund(ielem) - end do -C -C Associate each species in SPNAME with an entry in SPLIST. If SPNAME -C contains a new species not in SPLIST, then add that new species at -C the end of SPLIST. -C - do ispec=nlist+1,splmax - splist(ispec)=' ' - end do - inew=nlist+1 - if(nlines.gt.0) then - do 150 ilin=1,nlines - call mbuild(spname(ilin),ion(ilin)-1,chname) - do ispec=1,nlist - if(splist(ispec).eq.chname) then - spindx(ilin)=ispec - goto 150 - endif - end do -C -C Look for atomic species. Negative ions (e.g. H-) are treated as molecules -C - if((spname(ilin)(2:2).EQ.' '.OR. - * (spname(ilin)(3:3).EQ.' '.AND. - * spname(ilin)(2:2).GE.'a'.AND. - * spname(ilin)(2:2).LE.'z')).AND. - * ion(ilin).GT.0) then - iel=0 - tmp=spname(ilin)(1:2) - do i=1,ELESIZ - if(tmp.eq.elemen(i)(1:2)) iel=i - end do - if(iel.lt.1) then - eqlist=1 - return - end if - call XSAHA(iel,1.,1.,1.,ionmaxx,a,b,5) - if(ionmax.gt.0) ionmaxx=ionmax - if(ionmaxx.lt.ion(ilin)) then - write(*,*) 'XSAHA has no partition function for '//chname - stop - endif -C -C Make sure that neutral atoms are included as well as all -C the intermediate ions -C - do ii=0,ionmaxx-1 - if(inew.gt.splmax) goto 900 - call mbuild(spname(ilin),ii,chname) - splist(inew)=chname - if(ii.eq.ion(ilin)-1) spindx(ilin)=inew - inew=inew+1 - end do - else - if(inew.gt.splmax) goto 900 - splist(inew)=chname - spindx(ilin)=inew - inew=inew+1 - end if - nlist=inew-1 - 150 continue - endif -C -C Make sure free electrons are the last species in the list. -C - do ispec=1,nlist-1 - if(splist(ispec).eq.'e-') then - eqlist=4 - return - endif - end do - if(splist(nlist).ne.'e-') then - nlist=nlist+1 - if(nlist.gt.splmax) goto 900 - splist(nlist)='e-' - endif -C -C Make sure neutral hydrogen and neutral helium are in SPLIST. These -C species are needed for H1FRCT and HE1FRCT. Remember the locations -C of these species in SPLIST for later use. Code is optimized for -C the case where H and He both occur early in SPLIST list. -C -C -C Sort the list -C - call sort2(nlist,splist,nlines,spindx,elemen,ELESIZ) - eqlist=0 - return -C -C Error handlers. -C - 900 continue - eqlist=2 -c - return - end - -c -C========================================================================= -C EQSTAT: Determine thermodynamic quantities required for spectroscopy. -C -C Inputs: -C TEMP [real] Temperature (in K) which is to be used in calculating the -C equilibrium constants and partition functions. -C PTOTAL [real] Total gas pressure (in dyne/cm^2), given by NTOTAL*K*T, -C which is to be used in calculating chemical and ionization equilibrium, -C and partial pressures. -C PELEC [real] Electron pressure (in dyne/cm^2), given by NELEC*K*T, -C which is to be used in calculating ionization equilibrium. -C ABUND [real array(ELESIZ)] The fraction of all atomic species with respect -C to the total number of atomic nuclei in any form. Thus, hydrogen has -C an abundance slightly less than 1, molecules contain multiple atomic -C nuclei each of which contributes separately to the "total number of -C atomic nuclei", and ionization state and electrons are irrelevant. -C All abundances should be greater than or equal to 0 and less than or -C equal to 1. Value outside this range generate a fatal error. A warning -C is issued if the sum of ABUND is not equal to 1. Atomic number is used -C to index a particular element, e.g. ABUND(26) corresponds to iron. -C SPNAME [character*(*) array(NLINES)] Case-sensitive species name of atom -C or molecule. The first letter of each atom name must be uppercase. The -C second letter of each atom name, if present, must be lowercase. Each -C atom name may optionally be followed by a multiplicity number between -C 1 and 4. If no multiplicity number is given for a particular atom, then -C its multiplicity is assumed to be 1. All atomic and molecular species -C in SPNAME must be neutral, with the charge state specified separately -C in the ION input argument. -C ION [integer array(NLINES)] Charge state for each of the atomic and -C molecular species specified in SPNAME. ION=-1 for negative ions (e.g. -C H minus), ION=0 for neutrals, ION=1 for singly ionized species, etc. -C NLINES [integer] Number of valid entries in SPNAME and ION. From an -C external perspective, each entry in SPNAME and ION will correspond to -C a single spectral line, so some specie/charge combinations may appear -C more than once, while others may not appear at all. -C SPLDIM [integer] Array sizes for the arguments SPLIST and XFRACT, which -C contain information for each species. The maximum allowed number of -C species is SPLMAX=MIN(SPLSIZ,SPLDIM), where SPLSIZ is a parameter -C defined in the file SIZES.SYN and used to dimension the local arrays -C XNPF, PFUNC, and POTION. SPLMAX must be large enough to handle the -C base set of species used when computing the molecular equilibrium and -C also any additional species that appear only in the line list. Ideally, -C the calling routine will <1> Include SIZES.SYN, <2> Use SPLSIZ to -C dimension SPLIST and XFRACT, and <3> Pass SPLSIZ in place of SPLDIM. -C However, SPLDIM is passed separately to allow for error checking in -C the cases when this is not done (e.g. when called from IDL). -C MODE [integer] Determines the content of the content of the the output -C array xfract: -C 0 - number densities/partition functions -C 1 - number densities -C 2 - partial pressures -C 3 - number density of free electrons produced by each species -C others - the same as 0 -C 10+ - the same as above but electron density is assumed to be known -C precisely so the input value is used instead of solving for -C Pelec -C -C Input/Output: -C SPLIST [character*(*) array(SPLDIM)] If NLIST is nonzero upon entry, -C then SPLIST must contain the base set of species that must be included -C in the molecular equilibrium calculation, regardless of which species -C are represented by lines in SPNAME. Until the code is cleaned up, the -C species list in SPLIST must include "e-" after the NLIST element. -C If NLIST is zero upon entry, then SPLIST is loaded with the base set -C of species coded into EQSTAT below (in the variable DEFAULT). Again, -C an "e-" is appended after the base set. -C Regardless of the whether SPLIST is valid upon entry or needs to be -C loaded with the defaults, species that are in the lines list SPNAME, -C but are not in the base set of species will be inserted into SPLIST -C after the "e-" entry. Currently, the extended list is not used, but -C in the future, we may solve for the equilibrium of all species in the -C extended SPLIST. -C NLIST [integer] If nonzero upon entry, NLIST is the number of species -C in the base set of species passed in SPLIST (including the mandatory -C "e-" at the beginning of the list). If NLIST is zero upon entry, this -C indicates that the default base set of species coded in EQSTAT should -C be used. Upon exit, NLIST is set to the number of species in SPLIST, -C which contains the base set plus any additional species that occur -C in the line list. -C -C Outputs: -C SPINDX [integer array(NLINES)] Species index assigned to each line in -C the input line list (specified by the input arguments SPNAME and ION). -C The species index is used to reconstruct the species name (in SPLIST) -C or other values (e.g in XFRACT) computed for each line in the input line -C list. For example, ZETA(SPINDX(370)) contains the zeta value for the -C line corresponding to SPNAME(370) and ION(370). -C XFRACT [real array(SPLDIM)] The physical meaning and units depend on the -C value of MODE. These values are given for all atomic or molecular -C species in the same order as in splist. -C PFUNC [real array(SPLDIM)] Partition functions for all species in the -C same order as species are listed in splist. -C POTI [real array(SPLDIM)] ionization potential in eV for the -C corresponding species. -C ATWGHT [real array(SPLDIM-1)] molecular weights in AMU for the -C corresponding species. -C H1FRCT [real] Number density (in cm^-3) of neutral atomic hydgrogen, -C used in computing damping constants (and continuous opacities?). -C HE1FRCT [real] Number density (in cm^-3) of neutral atomic helium, -C used in computing damping constants (and continuous opacities?). -C XNe [real scalar] number density of free electrons per cm^3 as -C computed by the EQSTAT. For MODE>=10 XNe is simply the input Pelec/kT. -C XNa [real scalar] number density of all particles except for free -C electrons per cm^3 as computed by the EQSTAT. -C RHO [real scalar] density in g/cm^3 as computed by the EQSTAT. -C - subroutine eqstat(mode,temp,Pg,Pe,abund,elemen,amass, - & ELESIZ,spindx,splist,xfract,pfunc,poti,atwght, - & nlines,nlist,xne,xna,rho,niter) - IMPLICIT NONE - INCLUDE 'SIZES.EOS' - - integer mode,ELESIZ,niter - integer nlines,nlist - real temp,Tk,Pg,Pe,Pgas,Pelec,xna,xne,rho - real Pg_old,Pe_old - character*(SPCHAR) splist(nlist) - character*(3) elemen(ELESIZ) - integer spindx(nlines) - real xfract(nlist),pfunc(nlist),poti(nlist),atwght(nlist) - real abund(ELESIZ),amass(ELESIZ) - logical FAILED,BARKLEM - - integer Anum(4),Natm(4),maxion,Nelm,nchg,Ntotal - real xnpf(SPLSIZ),tol,tol1,xtotal - real potion(IONSIZ),wtmol - double precision awt(SPLSIZ-1),fract(IONSIZ),ratiom,part,pion - integer icharge,iter,ispec,iel,mmode - - INTEGER MAXITER - REAL kBol - DOUBLE PRECISION PSI,X,amu,dummy1,dummy2 - PARAMETER (kBol=1.38065E-16,amu=1.66053886D-24,MAXITER=5000) -C -C Call equation of state solver. -C - TOL=1.E-6 - TOL1=1.E-3 - Pgas=Pg - Pelec=Pe - PSI=2.d0/(1.d0+SQRT(5.d0)) - do ispec=1,nlist - xnpf(ispec)=-1. - pfunc(ispec)=1. - end do - Tk=temp*kBol - mmode=mod(mode,10) - - if(temp.gt.12000.) then -C -C Hot gas: assume no molecules and use Saha equation -C - niter=1 - if(mode.lt.10) then -C -C Get the number of free electrons, atomic number density and -C mean molecular weight self consistently -C - call Nelect(temp,Pgas,abund,amass,ELESIZ, - * xna,xne,wtmol) - Pelec=xne*Tk - else -C -C MODE is larger than 10. Assume the electron pressure to be given. -C Compute mean molecular weight and atom/electron number density -C - X=0.D0 - do iel=1,ELESIZ - X=X+abund(iel)*amass(iel) - end do - wtmol=X*amu - xne=Pelec/Tk - xna=Pgas/Tk-xne - endif -C -C Density is simple -C - rho=xna*wtmol - do 2 ispec=1,nlist-1 - CALL MPARSE(elemen,splist(ispec),Nelm,Nchg,Anum,Natm,ELESIZ) - icharge=Nchg+1 - if(Nelm.eq.1.and.Natm(1).eq.1.and.Nchg.ge.0) then -C -C Get the number of ionization stages available in XSAHA -C - call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,5) -C -C Get the partition function for a given species -C - call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,3) - pfunc(ispec)=fract(icharge) -C -C Atom. Parser returns atomic number in Anum(1) -C - if(mmode.eq.1) then -C -C MODE=1, Return number densities -C - call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,2) - xfract(ispec)=fract(icharge)*xna*abund(Anum(1)) - poti(ispec)=potion(icharge) - else if(mmode.eq.2) then -C -C MODE=2, Return partial pressures -C - call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,2) - xfract(ispec)=fract(icharge)*kBol*temp*xna*abund(Anum(1)) - poti(ispec)=potion(icharge) - else if(mmode.eq.3) then -C -C MODE=3, Return number of free electrons produced -C - call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,2) - xfract(ispec)=fract(icharge)*kBol*temp*xna*abund(Anum(1))* - * Nchg - poti(ispec)=potion(icharge) - else -C -C Any other MODE: Return number densities / partition functions -C - call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,1) - xfract(ispec)=fract(icharge)*xna*abund(Anum(1)) - poti(ispec)=potion(icharge) - endif - atwght(ispec)=amass(Anum(1)) - else -c else if(Nchg.ge.0) then -C -C Ignore molecules -C - if(poti(ispec).lt.0.) then - poti(ispec)=100. - atwght(ispec)=10. - endif - pfunc(ispec)=1. - xfract(ispec)=1.e-30 - endif - 2 continue -C -C Electrons -C - if(mmode.eq.1) then - xfract(nlist)=xne - else if(mmode.eq.2) then - xfract(nlist)=Pelec - else if(mmode.eq.3) then - xfract(nlist)=1.e-30 - else - xfract(nlist)=xne - endif - else -C -C Cold gas -C - niter=0 -C -C Initioal guess for Pelec -C - if(mode.lt.10) then - if(temp.gt.4000.) then - Pe_old=Pgas*0.1 - else if(temp.gt.2000.) then - Pe_old=Pgas*0.01 - else - Pe_old=Pgas*0.001 - endif - else -C -C If MODE>=10 just use Pelec that is given -C - Pe_old=Pelec - endif - Pg_old=Pg -C -C Solve the molecular/ionization equilibrium using partial pressures (GAS) -C when Pelec is not vanishingly small and log of partial pressures (lnGAS) -C otherwise. -C - 3 continue - if(temp.lt.2000.) then - call lnGAS(temp,Pg_old,Pe_old,abund,elemen,amass, - * ELESIZ,tol,splist,nlist, - * xne,xna,rho,Pgas,xnpf,pfunc,poti,xtotal, - * awt,iter,FAILED) - else - call GAS(temp,Pg_old,Pe_old,abund,elemen,amass, - * ELESIZ,tol,splist,nlist, - * xne,xna,rho,Pgas,xnpf,pfunc,poti,xtotal, - * awt,iter,FAILED) - endif - niter=niter+iter -C -C Check if we reached the maximum iterations -C - Pelec=xne*Tk - IF(niter.ge.MAXITER) THEN - WRITE(*,*) 'T,Pg,Pgas,Pelec,Pe_in,Pe_out,NITER=', - * Temp,Pg,Pgas,Pe,Pe_old,Pelec,niter,FAILED - IF(niter.gt.MAXITER*20) STOP - END IF -C -C Check for convergence. Repeat iterations in case we are not stable yet. -C This external loop is needed because the GAS solver internally uses XSAHA -C to computes the partition functions based on the input value of Pelec. -C The effect of screening is small but it is there and thus outer loop is -C required to reach self-consistency. -C - IF( - * (abs(Pgas -Pg_old)/max(1.E-20,Pgas ).gt.tol1.or. - * abs(Pelec-Pe_old)/max(1.E-20,Pelec).gt.tol1)) THEN - Pe_old=Pelec - Pg_old=Pg - GOTO 3 - END IF -C -C Fill the return arrays. -C - do ispec=1,nlist-1 - atwght(ispec)=awt(ispec) - end do -C - if(mmode.eq.1) then -C -C MODE=1, Return number densities -C - do ispec=1,nlist-1 - xfract(ispec)=xnpf(ispec) - end do - xfract(nlist)=xne - else if(mmode.eq.2) then -C -C MODE=2, Return partial pressures -C - do ispec=1,nlist-1 - xfract(ispec)=xnpf(ispec)*Tk - end do - xfract(nlist)=xne*Tk - else if(mmode.eq.3) then -C -C MODE=3, Return number of free electrons -C - do ispec=1,nlist-1 - call MPARSE(elemen,splist(ispec),nelm,nchg,Anum,Natm,ELESIZ) - xfract(ispec)=xnpf(ispec)*nchg - end do - xfract(nlist)=1. - else -C -C Any other MODE: Return number densities / partition functions -C - do ispec=1,nlist-1 - xfract(ispec)=xnpf(ispec)/pfunc(ispec) - end do - xfract(nlist)=xne - endif - endif -C - return - end - - -C========================================================================= -C EQSTAT_RHO: is identical to EQSTAT except that the density is used -C instead of the pressure. -C -C Inputs: -C TEMP [real] Temperature (in K) which is to be used in calculating the -C equilibrium constants and partition functions. -C RHO [real] Total gas density (in g/cm^3), -C which is to be used in calculating chemical and ionization equilibrium, -C and partial pressures. -C PELEC [real] Electron pressure (in dyne/cm^2), given by NELEC*K*T, -C which is to be used in calculating ionization equilibrium. -C ABUND [real array(ELESIZ)] The fraction of all atomic species with respect -C to the total number of atomic nuclei in any form. Thus, hydrogen has -C an abundance slightly less than 1, molecules contain multiple atomic -C nuclei each of which contributes separately to the "total number of -C atomic nuclei", and ionization state and electrons are irrelevant. -C All abundances should be greater than or equal to 0 and less than or -C equal to 1. Value outside this range generate a fatal error. A warning -C is issued if the sum of ABUND is not equal to 1. Atomic number is used -C to index a particular element, e.g. ABUND(26) corresponds to iron. -C SPNAME [character*(*) array(NLINES)] Case-sensitive species name of atom -C or molecule. The first letter of each atom name must be uppercase. The -C second letter of each atom name, if present, must be lowercase. Each -C atom name may optionally be followed by a multiplicity number between -C 1 and 4. If no multiplicity number is given for a particular atom, then -C its multiplicity is assumed to be 1. All atomic and molecular species -C in SPNAME must be neutral, with the charge state specified separately -C in the ION input argument. -C ION [integer array(NLINES)] Charge state for each of the atomic and -C molecular species specified in SPNAME. ION=-1 for negative ions (e.g. -C H minus), ION=0 for neutrals, ION=1 for singly ionized species, etc. -C NLINES [integer] Number of valid entries in SPNAME and ION. From an -C external perspective, each entry in SPNAME and ION will correspond to -C a single spectral line, so some specie/charge combinations may appear -C more than once, while others may not appear at all. -C SPLDIM [integer] Array sizes for the arguments SPLIST and XFRACT, which -C contain information for each species. The maximum allowed number of -C species is SPLMAX=MIN(SPLSIZ,SPLDIM), where SPLSIZ is a parameter -C defined in the file SIZES.SYN and used to dimension the local arrays -C XNPF, PFUNC, and POTION. SPLMAX must be large enough to handle the -C base set of species used when computing the molecular equilibrium and -C also any additional species that appear only in the line list. Ideally, -C the calling routine will <1> Include SIZES.SYN, <2> Use SPLSIZ to -C dimension SPLIST and XFRACT, and <3> Pass SPLSIZ in place of SPLDIM. -C However, SPLDIM is passed separately to allow for error checking in -C the cases when this is not done (e.g. when called from IDL). -C MODE [integer] Determines the content of the output: -C 1 - number densities -C 2 - partition functions -C 3 - partial pressures -C 0 or others number densities/partition functions -C 10+ - the same as above but electron density is assumed to be known -C precisely and not re-determined in the process -C -C Input/Output: -C SPLIST [character*(*) array(SPLDIM)] If NLIST is nonzero upon entry, -C then SPLIST must contain the base set of species that must be included -C in the molecular equilibrium calculation, regardless of which species -C are represented by lines in SPNAME. Until the code is cleaned up, the -C species list in SPLIST must include "e-" after the NLIST element. -C If NLIST is zero upon entry, then SPLIST is loaded with the base set -C of species coded into EQSTAT below (in the variable DEFAULT). Again, -C an "e-" is appended after the base set. -C Regardless of the whether SPLIST is valid upon entry or needs to be -C loaded with the defaults, species that are in the lines list SPNAME, -C but are not in the base set of species will be inserted into SPLIST -C after the "e-" entry. Currently, the extended list is not used, but -C in the future, we may solve for the equilibrium of all species in the -C extended SPLIST. -C NLIST [integer] If nonzero upon entry, NLIST is the number of species -C in the base set of species passed in SPLIST (including the mandatory -C "e-" at the beginning of the list). If NLIST is zero upon entry, this -C indicates that the default base set of species coded in EQSTAT should -C be used. Upon exit, NLIST is set to the number of species in SPLIST, -C which contains the base set plus any additional species that occur -C in the line list. -C -C Outputs: -C SPINDX [integer array(NLINES)] Species index assigned to each line in -C the input line list (specified by the input arguments SPNAME and ION). -C The species index is used to reconstruct the species name (in SPLIST) -C or "zeta" value (in XFRACT) computed for each line in the input line -C list. For example, ZETA(SPINDX(370)) contains the zeta value for the -C line corresponding to SPNAME(370) and ION(370). -C Pg [real] gas (no electrons) pressure. -C XFRACT [real array(SPLDIM)] Zeta (in cm^-3) for the atomic or molecular -C species in the corresponding entry of SPNAME and the charge state in -C corresponding entry of ION. Zeta is the number density divided by the -C partition function, and is required for spectrum synthesis. -C POTI [real array(SPLDIM)] ionization potential in eV for the -C corresponding species. -C ATWGHT [real array(SPLDIM-1)] molecular weights in AMU for the -C corresponding species. -C H1FRCT [real] Number density (in cm^-3) of neutral atomic hydgrogen, -C used in computing damping constants (and continuous opacities?). -C HE1FRCT [real] Number density (in cm^-3) of neutral atomic helium, -C used in computing damping constants (and continuous opacities?). -C XNA, XNE [real] Number density of gas species and free electrons as -C compute by the EOS. -C NITER [integer] Number of iterations needed for the EOS. -C - subroutine eqstat_rho(mode,temp,Pg,Pe,abund,elemen,amass, - & ELESIZ,spindx,splist,xfract,poti,atwght, - & nlines,nlist,xne,xna,rho,niter) - IMPLICIT NONE - INCLUDE 'SIZES.EOS' - - integer mode,ELESIZ,niter - integer nlines,nlist - real temp,Tk,Pg,Pe,Pgas,Pelec,xna,xne,rho,xntot - real Pg_old,Pe_old,rho_new - character*(SPCHAR) splist(nlist) - character*(3) elemen(ELESIZ) - integer spindx(nlines) - real xfract(nlist),poti(nlist),atwght(nlist) - real abund(ELESIZ),amass(ELESIZ) - logical FAILED - - integer Anum(4),Natm(4),maxion,nelm,nchg - real xnpf(SPLSIZ),pfunc(SPLSIZ),tol,tol1,xtotal - real potion(IONSIZ),wtmol - double precision awt(SPLSIZ-1),fract(IONSIZ) - integer icharge,iter,ispec,IH1,IHe1,mmode - - INTEGER MAXITER - REAL kBol - DOUBLE PRECISION PSI,sum,amu - PARAMETER (kBol=1.38065E-16,MAXITER=5000,amu=1.66053886d-24) -C -C Call equation of state solver. -C - TOL=1.E-5 - TOL1=1.E-3 - Pelec=Pe - PSI=2.d0/(1.d0+SQRT(5.d0)) - DO ISPEC=1,NLIST - IF(SPLIST(ISPEC).EQ.'H ') IH1 =ISPEC - IF(SPLIST(ISPEC).EQ.'He ') IHE1=ISPEC - XNPF(ISPEC)=-1. - END DO - Tk=temp*kBol - mmode=mod(mode,10) -C -C================================================ -C Hot gas: ignore molecules and solve ionization equilibrium only -C - if(temp.gt.14000.) then -C -C Hot gas: assume no molecules and use Saha equation -C -C -C Compute gas pressure -C Mean molecular weight: - sum=0.d0 - do ispec=1,ELESIZ - sum=sum+abund(ispec)*amass(ispec) - end do - sum=sum*amu -C -C Number of atoms/ions and gas pressure: - xntot=rho/sum -C -C Iterate to find gas/electron pressures consistent with the given density -C -c>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> - niter=0 - Pgas = 2.0 * xntot * tk - 1 niter=niter+1 - if(niter .gt. 200) stop - Pg=Pgas - -C -C Get number density of free electrons -C - call Nelect(temp,Pgas,abund,amass,ELESIZ, - * xna,xne,wtmol) - - if(mode.lt.10) then - Pelec=xne*Tk - else - xne=Pelec/Tk - endif -C -C If the total number of particles derived from the density and the Nelect -C are significantly discrepant recompute Pgas and iterate -C - if(abs((xntot-xna) / xntot) .gt. TOL) then - Pgas = Pgas + (xntot-xna)*tk - goto 1 - endif -C -C We found consistent values of Pgas and Pelec. Proceed with the EOS. -C - xna=(Pgas-Pelec)/Tk - - rho=xna*wtmol - do 2 ispec=1,nlist-1 - CALL MPARSE(elemen,splist(ispec),Nelm,Nchg,Anum,Natm,ELESIZ) - icharge=Nchg+1 - if(Nelm.eq.1.and.Natm(1).eq.1.and.Nchg.ge.0) then -C -C Get the number of ionization stages available in XSAHA -C - call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,5) -C -C Atom. Parser returns atomic number in Anum(1) -C - if(mmode.eq.1) then -C -C MODE=1, Return number densities -C - call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,2) - xfract(ispec)=fract(icharge)*xna*abund(Anum(1)) - poti(ispec)=potion(icharge) - else if(mmode.eq.2) then -C -C MODE=2, Return partition functions -C - call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,3) - xfract(ispec)=fract(icharge) - poti(ispec)=potion(icharge) - else if(mmode.eq.3) then -C -C MODE=3, Return partial pressures -C - call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,2) - xfract(ispec)=fract(icharge)*kBol*temp*xna*abund(Anum(1)) - poti(ispec)=potion(icharge) - else -C -C Any other MODE: Return number densities / partition functions -C - call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,1) - xfract(ispec)=fract(icharge)*xna*abund(Anum(1)) - poti(ispec)=potion(icharge) - endif - atwght(ispec)=amass(Anum(1)) - else -C -C Ignore molecules -C - poti(ispec) =1. - atwght(ispec)=1. - xfract(ispec)=0. - endif - 2 continue -C -C Electrons -C - if(mmode.eq.1) then - xfract(nlist)=xne - else if(mmode.eq.2) then - xfract(nlist)=1. - else if(mmode.eq.3) then - xfract(nlist)=xne*Tk - else - xfract(nlist)=xne - endif - else -C -C================================================ -C Cold gas: solve molecular and ionization equilibrium -C -C -C Compute mean molecular weight -C - sum=0.d0 - DO ispec=1,ELESIZ - sum=sum+abund(ispec)*amass(ispec) - END DO - sum=sum*amu - wtmol=sum -C -C Gas pressure as if no molecules are present -C - Pg_old=rho/sum - niter=0 - 3 continue - if(temp.gt.4000.) then - Pe_old=Pg_old*0.1 - else if(temp.gt.2000.) then - Pe_old=Pg_old*0.01 - else - Pe_old=Pg_old*0.001 - endif - 4 continue - if(temp.lt.1500.) then - call lnGAS(temp,Pg_old,Pe_old,abund,elemen,amass, - * ELESIZ,tol,splist,nlist, - * xne,xna,rho_new,Pgas,xnpf,pfunc,poti,xtotal, - * awt,iter,FAILED) - else - call GAS(temp,Pg_old,Pe_old,abund,elemen,amass, - * ELESIZ,tol,splist,nlist, - * xne,xna,rho_new,Pgas,xnpf,pfunc,poti,xtotal, - * awt,iter,FAILED) - endif - niter=niter+iter - IF(niter.ge.MAXITER) THEN - Pelec=xne*Tk - IF(niter.gt.MAXITER*20) STOP - END IF -C -C Adjust pressure according to the discrepancy in density -C - IF(abs(Pgas -Pg_old)/max(1.E-20,Pgas ).gt.tol1.or. - * abs(Pelec-Pe_old)/max(1.E-20,Pelec).gt.tol1) THEN - Pe_old=Pelec - Pg_old=Pg - GOTO 4 - END IF -C -C The convergence for a given value of rho is achieved. -C Iterate Pg to match the density -C - if(abs(rho-rho_new)/rho.gt.tol) then - Pe_old=xne*Tk*rho/rho_new - Pg_old=Pgas*rho/rho_new - go to 3 - endif - Pg=Pgas - Pe=xne*Tk -C -C Fill return arrays. -C - do ispec=1,nlist-1 - atwght(ispec)=awt(ispec) - end do -C - if(mmode.eq.1) then -C -C MODE=1, Return number densities -C - do ispec=1,nlist-1 - xfract(ispec)=xnpf(ispec) - end do - xfract(nlist)=xne - else if(mmode.eq.2) then -C -C MODE=2, Return partition functions -C - do ispec=1,nlist-1 - xfract(ispec)=pfunc(ispec) - end do - xfract(nlist)=1. - else if(mmode.eq.3) then -C -C MODE=3, Return partial pressures -C - do ispec=1,nlist-1 - xfract(ispec)=xnpf(ispec)*Tk - end do - xfract(nlist)=xne*Tk - else -C -C Any other MODE: Return number densities / partition functions -C - do ispec=1,nlist-1 - xfract(ispec)=xnpf(ispec)/pfunc(ispec) - end do - xfract(nlist)=xne - endif - endif -C - return - end - -C========================================================================= -C LLENGTH: Returns an almost unique integer for molecule "name" which -C is assumed to include up to 4 different types of atoms. -C For molecule A1_n1 A2_n2 A3_n3 A4_n4 Ch -C llength = (n1 + n2 + n3 + n4)*10000 + (Z1 + Z2 + Z3 + Z4)*10 + charge -C Charge of -1 corresponds to 9. Positive charge is limited to +8. -C - function llength(name,elemen,ELESIZ) -C - integer iel(4),nat(4),charge,ELESIZ - character*(*) name - character*3 elemen(ELESIZ) -C - call mparse(elemen,name,nel,charge,iel,nat,ELESIZ) - llength=0 - do 1 i=1,nel - llength=llength+iel(i)*10+10000*nat(i) - 1 continue - if(charge.gt.0) then - llength=llength+charge - else if(charge.lt.0) then - llength=llength+9 - end if -C - return - end - -C========================================================================= -C NELECT: Finds consistent electron number density. -C -C Inputs: -C T [real] Temperature (in K) which is to be used in calculating the -C equilibrium constants and partition functions. -C P [real] Total gas pressure (in dyne/cm^2), given by NTOTAL*K*T, -C which is to be used in calculating chemical and ionization equilibrium, -C and partial pressures. -C ABUND [real array(ELESIZ)] The fraction of all atomic species with respect -C to the total number of atomic nuclei in any form. Thus, hydrogen has -C an abundance slightly less than 1, molecules contain multiple atomic -C nuclei each of which contributes separately to the "total number of -C atomic nuclei", and ionization state and electrons are irrelevant. -C All abundances should be greater than or equal to 0 and less than or -C equal to 1. Value outside this range generate a fatal error. A warning -C is issued if the sum of ABUND is not equal to 1. Atomic number is used -C to index a particular element, e.g. ABUND(26) corresponds to iron. -C AMASS [real array(ELESIZ)] atomic weights in AMU. -C Outputs: -C XNA [real] Atomic number density -C XNE [real] Electron number density -C H1FRC [real] Number density (in cm^-3) of neutral atomic hydgrogen, -C used in computing damping constants. -C HE1FRC [real] Number density (in cm^-3) of neutral atomic helium, -C used in computing damping constants. -C WTMOLE [real] Mean molecular weight in AMU. -C - SUBROUTINE NELECT(T,P,ABUND,AMASS,ELESIZ, - * XNA,XNE,WTMOLE) -c * XNA,XNE,H1FRC,HE1FRC,WTMOLE) -C -C -C AUTHOR: N.Piskunov -C -C LAST UPDATE: 29 January 1993 -C - IMPLICIT NONE - INCLUDE 'SIZES.EOS' -C - INTEGER ELESIZ - REAL T,P,XNE,XNA,WTMOLE - REAL ABUND(ELESIZ),AMASS(ELESIZ) - - DOUBLE PRECISION kBol,amu - PARAMETER (kBol=1.38065D-16,amu=1.66053886D-24) - - DOUBLE PRECISION FRACT(IONSIZ) - DOUBLE PRECISION TK,XNTOT,XNENEW,X,XA,XE,ERROR - REAL POTI(IONSIZ) - INTEGER L,IEL,ION,MAXION -C - TK=kBol*T - XNTOT=P/TK - XE=XNTOT*0.5D0 - XA=XE - DO 4 L=1,200 - XNENEW=0.D0 - DO 2 IEL=1,ELESIZ - X=0.D0 - XNE=XE - XNA=XA -C -C Get the number of known ions -C - CALL XSAHA(IEL,T,XNE,XNA,MAXION,POTI,FRACT,5) -C -C Get the number of electrons contributed by all ions of atom IEL -C - CALL XSAHA(IEL,T,XNE,XNA,MAXION,POTI,FRACT,2) - DO 1 ION=1,MIN(MAXION,IEL+1) - X=X+FRACT(ION)*(ION-1) - 1 CONTINUE - XNENEW=XNENEW+X*XA*ABUND(IEL) - 2 CONTINUE - XNENEW=(XNENEW+XE)*0.5D0 - ERROR=ABS((XE-XNENEW)/XNENEW) - XE=XNENEW - XA=XNTOT-XE - IF(ERROR.LT.1.D-5) THEN - X=0.D0 - DO 3 IEL=1,99 - X=X+ABUND(IEL)*AMASS(IEL) - 3 CONTINUE - WTMOLE=X*amu - RETURN - END IF - 4 CONTINUE - WRITE(*,*) 'Can''t converge calculating electron density' -C - STOP - END - -C========================================================================= -C SORT2: sorts two arrays in atomic element order of the first (character) array. -C Hydrogen first, Helium next etc. All atoms/ions must end up before molecules -C that contain this atoms. -C - subroutine sort2(nlist,list1,nlines,list2,elemen,ELESIZ) - include 'SIZES.EOS' -c - integer nlist,nlines,ELESIZ - character*(*) list1(nlist) - character*3 elemen(ELESIZ) - character*(SPCHAR) name,name1,name2 - integer list2(nlines) -c -c Go through the list (except the last item which is e-) -c - i=0 - 1 if(i.lt.nlist-2) then -c -c Set the first entry as the minimum rank in the remaining part of the list -c - i=i+1 - imin=i - name2=list1(imin) - l2=llength(name2,elemen,ELESIZ) -c -c Go through other entries. Look for smaller or identical ranks. -c - j=i - 2 if(j.lt.nlist-1) then - j=j+1 - name1=list1(j) - l1=llength(name1,elemen,ELESIZ) - if(l1.lt.l2.or.(l1.eq.l2.and.name1.lt.name2)) then -c -c Found smaller rank. Store the location of the new winner. -c - imin=j - name2=list1(imin) - l2=llength(name2,elemen,ELESIZ) - else if(name1.eq.name2) then -c -c Found more than one candidate: kill the latter and update the index vector -c - do 3 k=j,nlist-1 - list1(k)=list1(k+1) - 3 continue - nlist=nlist-1 - if(nlines.gt.0) then - do 4 k=1,nlines - if(list2(k).eq.j) list2(k)=imin - if(list2(k).gt.j) list2(k)=list2(k)-1 - 4 continue - endif - end if - go to 2 - end if -c -c Put entries in the correct order and update the index vector -c - name=list1(i) - list1(i)=list1(imin) - list1(imin)=name - if(nlines.gt.0) then - do 5 k=1,nlines - l=list2(k) - if(l.eq.i) list2(k)=imin - if(l.eq.imin) list2(k)=i - 5 continue - endif - go to 1 - end if -c - return - end - -C========================================================================= -C MBUILD: Build complete name from charge value and neutral species name. -C -C Inputs: -C SPNAME [character] Name of neutral atom or molecule, -C ICHARGE [integer] Desired charge value (-1, 0, 1 - 4) for output -C atomic or molecular species. The charge value is interpreted as follows: -C -1: negative ion -C 0: neutral species -C +1: singly ionized species -C +2: doubly ionized species, etc. -C -C All other charge values are invalid and generate fatal errors. -C -C Outputs: -C CHNAME [character] Complete name of species constructed from input charge -C value and neutral species name. -C -C 96-Jun-01 Valenti Wrote. -C 96-Dec-12 Piskunov Expanded to IONSIZ ionization stage -C - subroutine mbuild(spname,icharge,chname) - INCLUDE 'SIZES.EOS' - - character*(*) spname,chname -C -C Generate a fatal error if the neutral species begins with a space. -C - if(spname(1:1).eq.' ') then - write(*,*) 'mbuild: species name is blank' - stop - endif -C -C Check that requested charge value is allowed. -C - if(icharge.lt.-1 .or. icharge.gt.IONSIZ-1) then - write(*,200) spname,icharge - 200 format('mbuild: invalid charge value for ',a,':',i4) - stop - endif -C -C Initialize the output string with spaces. -C - chname=' ' -C -C Handle the simple case where a neutral charge state was requested. -C Just copy the input neutral species name up to the first space or -C until SPCHAR characters have been copied. -C - if(icharge.eq.0) then - chname=spname - return - endif -C -C Find location of the first space, which is where the charge string will go. -C A fatal error occurs if the output requires more than SPCHAR characters. -C - ispace=index(spname,' ') - if(ispace.le.0.or.ispace+abs(icharge)-1.gt.len(chname)) then - write(*,201) spname,icharge - 201 format('mbuild: no room in string "',a,'" for charge:',i4) - stop - end if -C -C Copy neutral species name. -C - chname=spname -C -C Insert charge string beginning at first space. -C - if(icharge.lt.0) then - chname(ispace:ispace)='-' - else if(icharge.gt.0.and.icharge.lt.IONSIZ) then - chname(ispace:ispace+icharge-1)='++++++++++++++++++++++++++++++' - else - write(*,*) 'The charge is too large. Must be less than',IONSIZ, - * spname,icharge - stop - endif - return - end - -C========================================================================= -C MPARSE: Parse molecular name. Get number and type of atomic constituents. -C -C Inputs: -C SPNAME [character array(*)] Case-sensitive species name of molecule. -C First letter of each atom name must be uppercase. The second letter -C of each atom name, if present, must be lowercase. Each atom name may -C optionally be followed by a multiplicity number between 1 and 4. If -C no multiplicity number is given for a particular atom, then its -C multiplicity is assumed to be 1. Finally, a non-neutral charge state -C for the molecule may be specified with a trailing "-", "+", or "++". -C In the absence of such a charge indicator, the molecule is assumed -C to be neutral. -C ELEMEN [character array(*)] Case-sensitive list of atoms participating -C in molecule formation (periodic table). -C -C Outputs: -C NEL [integer] Number of elements comprising molecule. Also gives the -C maximum valid index for IEL and NAT. -C CHARGE [integer] Charge state of the molecule (-1, 0, +1,...,+(IONSIZ-1)). -C IEL [integer array(4)] atomic number(s) of the atomic types comprising -C the molecule in SPNAME. -C NAT [integer array(4)] multiplicity (up to 4) for each of the atomic -C types in IEL. -C - SUBROUTINE MPARSE(ELEMEN,SPNAME,NEL,CHARGE,IEL,NAT,ELESIZ) - INCLUDE 'SIZES.EOS' -C - INTEGER IEL(4),NAT(4),NEL,CHARGE,ELESIZ - CHARACTER SPNAME*(SPCHAR),TMP*2 - CHARACTER*(3) ELEMEN(ELESIZ) -C -C Set pointer I1 to beginning of first atom name. -C - CHARGE=0 - I1=1 -C -C Loop through (up to four) different atoms in a molecule. -C - DO 4 J=1,4 -C -C Set pointer I2 to the end of the next atom's name. -C - I2=I1 - IF(ICHAR(SPNAME(I1+1:I1+1)).GE.ICHAR('a').AND. - * ICHAR(SPNAME(I1+1:I1+1)).LE.ICHAR('z')) I2=I1+1 -C -C Update number of atomic species in molecule. -C - NEL=J -C -C Find atomic the atomic number of current atom. -C - TMP=' ' - TMP=SPNAME(I1:I2) - DO 1 I=1,ELESIZ - IF(TMP.EQ.ELEMEN(I)(1:2)) GO TO 2 - 1 CONTINUE -C -C Fall through to here if atom name was not in ELEMEN list. -C - WRITE(*,*) 'Unknown element: ',SPNAME(I1:I2),' "',SPNAME(1:I2),'"' - STOP -C -C Save atomic number of current atom. -C - 2 IEL(NEL)=I -C -C Check for optional atomic multiplicity. Default is 1; maximum is 5. -C - I1=I2+1 - NAT(NEL)=1 - IF(SPNAME(I1:I1).EQ.'1') THEN - I1=I1+1 - ELSE IF(SPNAME(I1:I1).EQ.'2') THEN - NAT(NEL)=2 - I1=I1+1 - ELSE IF(SPNAME(I1:I1).EQ.'3') THEN - NAT(NEL)=3 - I1=I1+1 - ELSE IF(SPNAME(I1:I1).EQ.'4') THEN - NAT(NEL)=4 - I1=I1+1 - ELSE IF(SPNAME(I1:I1).EQ.'5') THEN - NAT(NEL)=5 - I1=I1+1 - END IF -C -C Check for optional charge on molecule. Default is neutral; "-", "+", -C "++", etc. up to IONSIZ are allowed. -C - IF(I1.GT.SPCHAR) RETURN - IF(SPNAME(I1:I1).EQ.' ') RETURN - IF(SPNAME(I1:I1).EQ.'-') THEN - CHARGE=-1 - RETURN - ENDIF - IF(SPNAME(I1:I1).EQ.'+') THEN - CHARGE=1 - DO 3 IONN=1,IONSIZ-1 - IF(SPNAME(I1+IONN:I1+IONN).NE.'+') RETURN - CHARGE=CHARGE+1 - 3 CONTINUE - END IF -C -C Fall through if we didn't just find a charge state and return. Loop -C back and interpret character pointed at by I1 as beginning of atom. -C - 4 CONTINUE -C -C There were 4 different atomic types, but presumably we are done. -C - RETURN - END - -C========================================================================= -C EQPF: Returns partition functions interpolated for given thermodynamical -C parameters. No equilibrium solving is apllied. -C -C Inputs: -C TEMP [real] Temperature (in K) which is to be used in calculating the -C equilibrium constants and partition functions. -C XNELEC [real] Estimated electron number density (in 1/cm^3) -C XNATOM [real] Number density (in 1/cm^3) of all particles other than -C electrons (i.e. atoms or molecules), used to calculate total pressure? -C ABUND [real array(ELESIZ)] The fraction of all atomic species with respect -C to the total number of atomic nuclei in any form. Thus, hydrogen has -C an abundance slightly less than 1, molecules contain multiple atomic -C nuclei each of which contributes separately to the "total number of -C atomic nuclei", and ionization state and electrons are irrelevant. -C All abundances should be greater than or equal to 0 and less than or -C equal to 1. Value outside this range generate a fatal error. A warning -C is issued if the sum of ABUND is not equal to 1. Atomic number is used -C to index a particular element, e.g. ABUND(26) corresponds to iron. -C SPLIST [character*(*) array(NLIST)] List of species to consider in -C solving for the molecular equilibrium, including both the base set, -C plus any additional species that occur in the line list. -C NLIST [integer] the number of valid species in SPLIST. -C TOL [real] iterative solution of the population equations terminates -C successfully when the largest fractional change in pressure for all -C species (including electrons) drops below this "tolerance". -C Outputs: -C XNE [real] electron number density (in 1/cm^3) determined in GAS routine. -C AWT [real*8] atomic weights of each species -C - SUBROUTINE EQPF(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, - * SPLIST,NLIST,PFUNC) - - IMPLICIT NONE - INCLUDE 'SIZES.EOS' -C - CHARACTER ENAME*(SPCHAR),BLANK*1 - DOUBLE PRECISION KBOL,HMASS,AMULOG - PARAMETER (BLANK=' ',ENAME='e-',KBOL=1.38065D-16, - * HMASS=1.66053D-24,AMULOG=-23.779751D0) - - INTEGER ELESIZ,NLIST - CHARACTER*(SPCHAR) SPLIST(NLIST) - CHARACTER*(3) ELEMEN(ELESIZ) - REAL ABUND(ELESIZ),AMASS(ELESIZ) - - CHARACTER NAMEMX*(SPCHAR),NAMET*(SPCHAR) - INTEGER JATOM, TYPE(SPLSIZ-1),NCH(SPLSIZ-1),IATOM(ELEDIM), - * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), - * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) - REAL T,TEMP,XNELEC,XNATOM,TOL,XNE,XNA,RHO,Pgas,Pelec,Pgnew, - * POTI(IONSIZ),PFUNC(*),POTION(SPLSIZ),XTOTAL - DOUBLE PRECISION IT(SPLSIZ-1),KT(SPLSIZ-1) - DOUBLE PRECISION FRACT(IONSIZ), AWT(SPLSIZ-1) - - DOUBLE PRECISION PART(SPLSIZ-1) - - DOUBLE PRECISION PE,PG,PF,PNEW,PENEW,DP,DPE,PION,PENQ,PARTN - INTEGER NELM,NCHG,ANUM(4),NATM(4) - INTEGER I,J,K,NP,ISPEC,IELM - DOUBLE PRECISION RATIOM,QPRD - - LOGICAL BARKLEM - -C -C Total gas and electron pressure -C - T=TEMP - PG=Pgas - PE=Pelec - XNELEC=PE/(KBOL*TEMP) - XNATOM=PG/(KBOL*TEMP) -C -C Avoid unpleasant surprises -C - IF(PG.GT.PE) THEN - XNATOM=XNATOM-XNELEC - ELSE - XNELEC=XNATOM*0.01 - END IF -C -C Calculate equilibrium constants for each species in list (except 'e-'). -C - PION=0 - JATOM=0 - NP=0 - - DO 4 ISPEC=1,NLIST-1 - CALL MPARSE(ELEMEN,SPLIST(ISPEC),NELM,NCHG,ANUM,NATM,ELESIZ) - IF(NCHG.EQ.0) NP=ISPEC - IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.EQ.0) THEN -C -C Neutral atom -C - TYPE(ISPEC)=1 - JATOM=JATOM+1 - IF(JATOM.GT.ELEDIM) THEN - write(*,'(A,2I4,A8,I5)') 'gas: too many element types,' // - * ' increase ELEDIM:',ELEDIM,JATOM,SPLIST(ISPEC),ISPEC - stop - END IF - IATOM(JATOM)=ANUM(1) - INDSP(JATOM)=ISPEC - IAT(ISPEC)=JATOM - AWT(ISPEC)=AMASS(ANUM(1)) - INDZAT(ANUM(1))=JATOM - NTOT(ISPEC)=1 - CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - PART(ISPEC)=FRACT(1) - ELSE IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.NE.0) THEN -C -C Ionized atom -C - TYPE(ISPEC)=3 - IF(NCHG.GT.0) THEN - CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - PART(ISPEC)=FRACT(NCHG+1) - ELSE IF(NCHG.LT.0) THEN -C -C Negative ions -C - CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - PARTN=FRACT(1) - CALL NEGION(ANUM(1),TEMP,PARTN,IT(ISPEC), - * PART(ISPEC),POTION(ISPEC),BARKLEM) - END IF -C - ELSE IF(NELM.GT.1.OR.NATM(1).GT.1) THEN -C -C Neutral or ionized molecule -C - TYPE(ISPEC)=2 -C -C Calculate mass ratio (RATIOM) and partition function product (QPRD) -C needed by MOLCON. See MOLCON header for decription of these quantities. -C While we are at it, calculate the atomic weight (AWT) of the molecule -C and the total number of atoms (NTOT) of any type in the molecule. -C - NTOT(ISPEC)=0 - AWT(ISPEC)=0.0D0 - RATIOM=0.0D0 -C -C Fixed the partition function ratio for ionized molecules. -C Now we start with a product of partition functions for free -C electrons in denominator. NP 29-12-2006. - IF(NCHG.LE.0) THEN - QPRD=0.0D0 - ELSE - QPRD=-NCHG*LOG10(2.0) - ENDIF - DO 2 IELM=1,NELM - NTOT(ISPEC)=NTOT(ISPEC)+NATM(IELM) - AWT(ISPEC)=AWT(ISPEC)+NATM(IELM)*AMASS(ANUM(IELM)) - RATIOM=RATIOM+NATM(IELM)*LOG10(AMASS(ANUM(IELM))) - CALL XSAHA(ANUM(IELM),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - QPRD=QPRD+NATM(IELM)*LOG10(FRACT(1)) - 2 CONTINUE - RATIOM=RATIOM-LOG10(AWT(ISPEC))+(NTOT(ISPEC)-1)*AMULOG -C -C Now get the molecular constants from MOLCON. -C - CALL MOLCON(SPLIST(ISPEC),TEMP,NTOT(ISPEC),RATIOM,QPRD, - & KT(ISPEC),PART(ISPEC),PION,BARKLEM) -C -C Finally, record the charge state of the molecule. -C - IF(NCHG.GT.0.AND.BARKLEM) THEN -C -C The first option was used with Sauval & Tatum constants. -C JV fits to NextGen pressures needed IT(ISPEC)=1.0 for positive -C molecular ions. -C -C -C Positively charged molecules (single charge only!) -C - K=1 - DO IELM=2,NELM - IF(POTION(INDSP(ANUM(IELM))).LT.POTION(INDSP(ANUM(K)))) - * K=IELM - ENDDO - ELSE IF(NCHG.LT.0) THEN -C -C Negatively charged molecules (single charge only!) -C Known negatively charged molecules are: -C H2-, CH-, C2-, CN-, OH-, SiH-, HS- -C - IF(SPLIST(ISPEC).EQ.'H2-') THEN - PARTN=PART(INDSP(INDZAT( 1))) - CALL NEGION( 1,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'CH-') THEN - PARTN=PART(INDSP(INDZAT( 6))) - CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'C2-') THEN - PARTN=PART(INDSP(INDZAT( 6))) - CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'CN-') THEN - PARTN=PART(INDSP(INDZAT( 6))) - CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'OH-') THEN - PARTN=PART(INDSP(INDZAT( 8))) - CALL NEGION( 8,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'SiH-') THEN - PARTN=PART(INDSP(INDZAT(14))) - CALL NEGION(14,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'HS-') THEN - PARTN=PART(INDSP(INDZAT(16))) - CALL NEGION(16,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE - IT(ISPEC)=1.D0 - ENDIF - END IF -C -C Store ionization potential (needed e.g. for broadening calculations) -C - IF(PION.GT.0.D0) THEN - POTION(ISPEC)=PION - ELSE -c -c If ionization potential is not available use the one for TiO! -c - POTION(ISPEC)=6.4 - ENDIF - ELSE -C -C Fall through to here when the molecular formula doesn't make sense. -C - WRITE(*,*) 'Wrong formula for the species: ',splist(ISPEC) - STOP - END IF -C -C Now save results of MPARSE into arrays. -C - NEL(ISPEC)=NELM - NCH(ISPEC)=NCHG - DO 3 IELM=1,NELM - ZAT(IELM,ISPEC)=ANUM(IELM) - NAT(IELM,ISPEC)=NATM(IELM) - 3 CONTINUE -C -C Go back for next species. -C - 4 CONTINUE -C -C Fill up the output array and set up flags -C PNOTE is the partial pressure due to everything except electrons. -C XNA is the number density of everything except electrons. -C - DO 5 ISPEC=1,NLIST-1 - IF(PART(ISPEC).GT.0.) THEN - PFUNC(ISPEC)=PART(ISPEC) - ELSE - PFUNC(ISPEC)=1. - END IF - 5 CONTINUE - PFUNC(NLIST)=1.0 -C - RETURN - END - - - -C========================================================================= -C GAS: Determines the equilibrium ionization and partial pressure for every -C atom and molecule in the species list, assuming no other species are -C present. Temperature, total pressure, and elemental abundances must -C be specified, but all atomic and molecular constants are determined -C internally. -C -C Inputs: -C TEMP [real] Temperature (in K) which is to be used in calculating the -C equilibrium constants and partition functions. -C XNELEC [real] Estimated electron number density (in 1/cm^3) -C XNATOM [real] Number density (in 1/cm^3) of all particles other than -C electrons (i.e. atoms or molecules), used to calculate total pressure? -C ABUND [real array(ELESIZ)] The fraction of all atomic species with respect -C to the total number of atomic nuclei in any form. Thus, hydrogen has -C an abundance slightly less than 1, molecules contain multiple atomic -C nuclei each of which contributes separately to the "total number of -C atomic nuclei", and ionization state and electrons are irrelevant. -C All abundances should be greater than or equal to 0 and less than or -C equal to 1. Value outside this range generate a fatal error. A warning -C is issued if the sum of ABUND is not equal to 1. Atomic number is used -C to index a particular element, e.g. ABUND(26) corresponds to iron. -C SPLIST [character*(*) array(NLIST)] List of species to consider in -C solving for the molecular equilibrium, including both the base set, -C plus any additional species that occur in the line list. -C NLIST [integer] the number of valid species in SPLIST. -C TOL [real] iterative solution of the population equations terminates -C successfully when the largest fractional change in pressure for all -C species (including electrons) drops below this "tolerance". -C Outputs: -C XNE [real] electron number density (in 1/cm^3) determined in GAS routine. -C AWT [real*8] atomic weights of each species -C - SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, - * TOL,SPLIST,NLIST,XNE,XNA,RHO,Pgnew, - * XNPF,PFUNC,POTION,XTOTAL,AWT,NGIT, - * FAILED) - - IMPLICIT NONE - INCLUDE 'SIZES.EOS' -C - CHARACTER ENAME*(SPCHAR),BLANK*1 - INTEGER MAXIT,MAXREF - DOUBLE PRECISION KBOL,HMASS,AMULOG - PARAMETER (BLANK=' ',ENAME='e-',KBOL=1.38065D-16,MAXIT=1000, - * HMASS=1.66053D-24,AMULOG=-23.779751D0,MAXREF=10) - LOGICAL PRINT,FAILED - - INTEGER NLIST,ELESIZ - CHARACTER*(SPCHAR) SPLIST(NLIST) - CHARACTER*(3) ELEMEN(ELESIZ) - REAL ABUND(ELESIZ),AMASS(ELESIZ) - - CHARACTER NAMEMX*(SPCHAR),NAMET*(SPCHAR) - INTEGER JATOM, TYPE(SPLSIZ-1),NCH(SPLSIZ-1),IATOM(ELEDIM), - * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), - * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) - REAL T,TEMP,XNELEC,XNATOM,TOL,XNE,XNA,RHO,Pgas,Pelec,Pgnew, - * POTI(IONSIZ),XNPF(*),PFUNC(*),POTION(*),XTOTAL - DOUBLE PRECISION FRACT(IONSIZ),IT(SPLSIZ-1),KT(SPLSIZ-1), - * AWT(SPLSIZ-1) - - DOUBLE PRECISION A(ELEDIM+1,ELEDIM+1),RHS(ELEDIM+1), - * AA(ELEDIM+1,ELEDIM+1), - * B(ELEDIM+1),BB(ELEDIM+1), - * P(ELEDIM+1),PP(SPLSIZ-1),PP0(SPLSIZ-1),PART(SPLSIZ-1),ND - - DOUBLE PRECISION PE,PG,PF,PNEW,PENEW,DP,DPE,PION,PENQ,PARTN - DOUBLE PRECISION RNF(ELEDIM),AL(ELEDIM+1) - INTEGER NELM,NCHG,ANUM(4),NATM(4),IPIV(ELEDIM+1),IWORK(ELEDIM+1), - * INFO,REPEAT,ISPEC,NSP1,NELT,NQ,K,KK,IDIR,KMAX,I,J,NEQ,IELM,NP, - * IIH2,IICO,IIH2O,NGIT - DOUBLE PRECISION RATIOM,QPRD,RHSTOT,SCALE,FACTOR,PNOTE,PDTOT,PU, - * PD,GMU,PTOT,DELP,DELPE,PQ,RCOND,myDASUM,DELMAX,PE0, - * PTOTH,PHyd,PTOTC,PTOTO,WATCOR,AQUAD,BQUAD,CQUAD,DPQ,DPTOT - - DOUBLE PRECISION RSCL(ELEDIM+1),CSCL(ELEDIM+1) - DOUBLE PRECISION FERR(1),BERR(1),WORK(5*(ELEDIM+1)) - CHARACTER*1 EQUED - LOGICAL BARKLEM - INTEGER JDAMAX - EXTERNAL JDAMAX,myDASUM,myDGESVX,xDCOPY - -C -C Initialize the Reciprocal Neutral Fraction (RNF). The RNF is used to -C adjust the initial neutral atomic partial pressures used in the linear -C solver. Originally, atomic species were assumed to be predominantly -C neutral, but at low electron pressures, this is a poor assumption for -C species with low ionization potentials. -C - DO 1 I=1,ELEDIM - RNF(I)=1.0D0 - 1 CONTINUE -C -C Total gas and electron pressure -C - T=TEMP - PG=Pgas - PE=Pelec - XNELEC=PE/(KBOL*TEMP) - XNATOM=PG/(KBOL*TEMP) -C -C Avoid unpleasant surprises -C - IF(PG.GT.PE) THEN - XNATOM=XNATOM-XNELEC - ELSE - XNELEC=XNATOM*0.01 - END IF -C -C Calculate equilibrium constants for each species in list (except 'e-'). -C -c PRINT=.TRUE. - PRINT=.FALSE. - PION=0 - IIH2=0 - IICO=0 - IIH2O=0 - JATOM=0 - NP=0 - DO 4 ISPEC=1,NLIST-1 - PP0(ISPEC)=0.D0 - CALL MPARSE(ELEMEN,SPLIST(ISPEC),NELM,NCHG,ANUM,NATM,ELESIZ) - IF(NCHG.EQ.0) NP=ISPEC - IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.EQ.0) THEN -C -C Neutral atom -C - TYPE(ISPEC)=1 - KT(ISPEC)=1.0 - IT(ISPEC)=1.0 - JATOM=JATOM+1 - IF(JATOM.GT.ELEDIM) THEN - write(*,'(A,2I4,A8,I5)') 'gas: too many element types,' // - * ' increase ELEDIM:',ELEDIM,JATOM,SPLIST(ISPEC),ISPEC - stop - END IF - IATOM(JATOM)=ANUM(1) - INDSP(JATOM)=ISPEC - IAT(ISPEC)=JATOM - AWT(ISPEC)=AMASS(ANUM(1)) - INDZAT(ANUM(1))=JATOM - NTOT(ISPEC)=1 - CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - PART(ISPEC)=FRACT(1) - POTION(ISPEC)=POTI(1) - ELSE IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.NE.0) THEN -C -C Ionized atom -C - TYPE(ISPEC)=3 - IF(NCHG.GT.0) THEN - CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,2) - IT(ISPEC)=FRACT(NCHG+1)/FRACT(1)*PE**NCHG - RNF(ANUM(1))=RNF(ANUM(1))+FRACT(NCHG+1)/FRACT(1) - CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - PART(ISPEC)=FRACT(NCHG+1) - POTION(ISPEC)=POTI(NCHG+1) - KT(ISPEC)=1.0 - ELSE IF(NCHG.LT.0) THEN -C -C Negative ions -C - CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - PARTN=FRACT(1) - CALL NEGION(ANUM(1),TEMP,PARTN,IT(ISPEC), - * PART(ISPEC),POTION(ISPEC),BARKLEM) - END IF -C - KT(ISPEC)=1. - AWT(ISPEC)=AMASS(ANUM(1)) - NTOT(ISPEC)=1 - ELSE IF(NELM.GT.1.OR.NATM(1).GT.1) THEN -C -C Neutral or ionized molecule -C - TYPE(ISPEC)=2 -C -C Calculate mass ratio (RATIOM) and partition function product (QPRD) -C needed by MOLCON. See MOLCON header for decription of these quantities. -C While we are at it, calculate the atomic weight (AWT) of the molecule -C and the total number of atoms (NTOT) of any type in the molecule. -C - NTOT(ISPEC)=0 - AWT(ISPEC)=0.0D0 - RATIOM=0.0D0 -C -C Fixed the partition function ratio for ionized molecules. -C Now we start with a product of partition functions for free -C electrons in denominator. NP 29-12-2006. - IF(NCHG.LE.0) THEN - QPRD=0.0D0 - ELSE - QPRD=-NCHG*LOG10(2.0) - ENDIF - DO 2 IELM=1,NELM - NTOT(ISPEC)=NTOT(ISPEC)+NATM(IELM) - AWT(ISPEC)=AWT(ISPEC)+NATM(IELM)*AMASS(ANUM(IELM)) - RATIOM=RATIOM+NATM(IELM)*LOG10(AMASS(ANUM(IELM))) - CALL XSAHA(ANUM(IELM),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - IF(SPLIST(ISPEC).EQ.'H2') IIH2=ISPEC - IF(SPLIST(ISPEC).EQ.'CO') IICO=ISPEC - IF(SPLIST(ISPEC).EQ.'H2O') IIH2O=ISPEC - QPRD=QPRD+NATM(IELM)*LOG10(FRACT(1)) - 2 CONTINUE - RATIOM=RATIOM-LOG10(AWT(ISPEC))+(NTOT(ISPEC)-1)*AMULOG -C -C Now get the molecular constants from MOLCON. -C - CALL MOLCON(SPLIST(ISPEC),TEMP,NTOT(ISPEC),RATIOM,QPRD, - & KT(ISPEC),PART(ISPEC),PION,BARKLEM) -C -C Finally, record the charge state of the molecule. -C - IT(ISPEC)=1.D0 - IF(NCHG.GT.0.AND.BARKLEM) THEN -C -C The first option was used with Sauval & Tatum constants. -C JV fits to NextGen pressures needed IT(ISPEC)=1.0 for positive -C molecular ions. -C -C -C Positively charged molecules (single charge only!) -C - K=1 - DO IELM=2,NELM - IF(POTION(INDSP(ANUM(IELM))).LT.POTION(INDSP(ANUM(K)))) - * K=IELM - ENDDO - IT(ISPEC)=IT(INDSP(ANUM(K))+1) - ELSE IF(NCHG.LT.0) THEN -C -C Negatively charged molecules (single charge only!) -C Known negatively charged molecules are: -C H2-, CH-, C2-, CN-, OH-, SiH-, HS- -C - IF(SPLIST(ISPEC).EQ.'H2-') THEN - PARTN=PART(INDSP(INDZAT( 1))) - CALL NEGION( 1,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'CH-') THEN - PARTN=PART(INDSP(INDZAT( 6))) - CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'C2-') THEN - PARTN=PART(INDSP(INDZAT( 6))) - CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'CN-') THEN - PARTN=PART(INDSP(INDZAT( 6))) - CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'OH-') THEN - PARTN=PART(INDSP(INDZAT( 8))) - CALL NEGION( 8,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'SiH-') THEN - PARTN=PART(INDSP(INDZAT(14))) - CALL NEGION(14,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'HS-') THEN - PARTN=PART(INDSP(INDZAT(16))) - CALL NEGION(16,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE - IT(ISPEC)=1.D0 - ENDIF - IT(ISPEC)=1.D0 - END IF -C -C Store ionization potential (needed e.g. for broadening calculations) -C - IF(PION.GT.0.D0) THEN - POTION(ISPEC)=PION - ELSE -c -c If ionization potential is not available use the one for TiO! -c - POTION(ISPEC)=6.4 - ENDIF - ELSE -C -C Fall through to here when the molecular formula doesn't make sense. -C - WRITE(*,*) 'Wrong formula for the species: ',splist(ISPEC) - STOP - END IF -C -C Now save results of MPARSE into arrays. -C - NEL(ISPEC)=NELM - NCH(ISPEC)=NCHG - DO 3 IELM=1,NELM - ZAT(IELM,ISPEC)=ANUM(IELM) - NAT(IELM,ISPEC)=NATM(IELM) - 3 CONTINUE -C -C Go back for next species. -C - 4 CONTINUE - NEQ=JATOM+1 -C================================== -C== End of species list parsing. == -C================================== -C -C================================================================ -C== UPDATE MAIN ARRAYS == -C================================================================ -c -c Make the initial estimate of the partial pressures for neutral atoms. These -c pressures are used as input to the linear solver. When only abundances are -c considered, the largest errors occur for low ionization elements, which can -c be highly ionized at low electron pressures. Thus, we apply a correction -c to recover the neutral fraction for each atom. The neutral fraction only -c corrects for losses into ionization states included in the species list. -c When the ionization correction is included, the largest error in the inital -c guess for carbon, which has unaccounted for losses into CO. Late in the -c convergence process, nitrogen becomes the dominant source of error. -c - DO 5 J=1,JATOM - P(J)=PG*ABUND(IATOM(J))/RNF(IATOM(J)) - ISPEC=INDSP(J) - PP0(ISPEC)=P(J) - 5 CONTINUE -c -c Make an initial guess at the balance between H and H2. -c Assumes pressures of species other than H, H2, He, and Ne are negligible. -c Constraints: -c KT(IIH2)*PP(IIH2)=P(1)**2 <-- chemical equilibrium -c P(1)+2*PP(IIH2)=ABUND(1)*(PG-PE) <-- H particle conservation -c - IF(IIH2.GT.0) THEN - PHyd=0.5*(-KT(IIH2)+SQRT(KT(IIH2)**2 - & +4.0*KT(IIH2)*(PG-PE-P(2)-P(10)))) - ELSE - PHyd=(PG-PE)*ABUND(1) - ENDIF -c -c Make an initial guess at the balance between C, O, CO, and H2O. -c Constraints: -c KT(IICO)*PP(IICO)=P(6)*P(8) <-- chemical equilibrium -c KT(IIH2O)*PP(IIH2O)=P(1)**2*P(8) <-- chemical equilibrium -c PTOTH=P(1)+2*PP(IIH2) <-- defines density of H nuclei -c PTOTC=P(6)+PP(IICO) <-- defines density of C nuclei -c PTOTO=P(8)+PP(IICO)+PP(IIH2O) <-- defines density of O nuclei -c PTOTC=PTOTH*ABUND(6)/ABUND(1) <-- abundance constraint -c PTOTO=PTOTH*ABUND(8)/ABUND(1) <-- abundance constraint -c - PTOTH=P(1) - IF(IIH2.GT.0) PTOTH=PTOTH+2.0*P(1)**2/KT(IIH2) - PTOTC=PTOTH*ABUND(6)/ABUND(1) - PTOTO=PTOTH*ABUND(8)/ABUND(1) - IF(IIH2O.GT.0) THEN - WATCOR=1.0+P(1)**2/KT(IIH2O) - AQUAD=1.0/WATCOR - IF(IICO.GT.0) THEN - BQUAD=KT(IICO)+(PTOTO-PTOTC)/WATCOR - CQUAD=-KT(IICO)*PTOTC - ELSE - ENDIF - ELSE - ENDIF - PE0=PE - NAMEMX=BLANK - DELMAX=0.0D0 -C================================================================ -C== MAIN LOOP: FILL LINEARIZED COEFFICIENT MATRIX AND RHS VECTOR, -C== AND SOLVE SYSTEM FOR PARTIAL PRESSURE CORRECTIONS. == -C== ISOLV=1: LINEARIZE ONLY THE PARTIAL PRESSURES OF THE NEUTRAL= -C== ATOMS FOR WHICH IPR(J)=1 (MAJOR SPECIES). THE ELECTRON == -C== PRESSURE PE IS ASSUMED TO BE GIVEN IN THIS CASE, AND SO IS == -C== NOT INCLUDED IN THE LINEARIZATION. THIS IS NECESSARY SINCE == -C== MOST OF THESE ELECTRONS (AT COOL TEMPS.) ORIGINATE FROM == -C== ELEMENTS NOT CONSIDERED IN THE LINEARIZATION. IN ORDER TO == -C== OBTAIN A GOOD VALUE FOR PE IN THE FIRST PLACE, IT IS == -C== NECESSARY TO CALL GAS WITH ISOLV=2. == -C== ISOLV=2: THIS LINEARIZES THE PARTIAL PRESSURES OF THE NEUTRAL -C== ATOMS FOR WHICH IPR(J)=1 OR 2. THIS LIST OF ELEMENTS SHOULD== -C== INCLUDE ALL THE SIGNIFICANT CONTRIBUTORS TO THE TOTAL == -C== PRESSURE PG, AS WELL AS THE ELECTON PRESSURE PE. ANY ELEMENT= -C== (IPR(J)=3) NOT INCLUDED IS ASSUMED TO HAVE A NEGLIGIBLE == -C== EFFECT ON BOTH P AND PE. == -C== IN BOTH CASES, THE PARTIAL PRESSURES OF THE NEUTRAL ATOMS == -C== FOR ELEMENTS NOT INCLUDED IN THE LINEARIZATION ARE == -C== CALCULATED DIRECTLY FROM THE NOW DETERMINED PRESSURES OF == -C== THE LINEARIZED ELEMENTS. == -C================================================================ - NGIT=0 - RHSTOT=1.D99 -C -C Top of loop in which linearized equations are solved recursively. -C - REPEAT=0 - KMAX=1 - 7 IF(NGIT.GE.MAXIT) THEN - WRITE(*,208) - 208 FORMAT('*** ERROR: TOO MANY ITERATIONS IN ROUTINE "GAS"') - WRITE(*,203) NGIT,NAMEMX,DELMAX,PE,B(KMAX),P(KMAX),RHSTOT - write(*,*) TEMP,PG,P(1),XNATOM,XNELEC - STOP - END IF - NGIT=NGIT+1 - P(NEQ)=PE - - SCALE=10.D0 - IDIR=0 - 9 CALL EOSFCN(NEQ,P,B,A,1,PG,NCH,NLIST, - * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) - IF(B(1).GT.1.D2) THEN - IF(IDIR.NE.-1) THEN - SCALE=SQRT(SCALE) - IDIR=-1 - ENDIF -C -C Neutral atomic pressures are too high. Scale them down until -C partical conservation equation will become negative -C - DO J=1,NEQ-1 - P(J)=P(J)/SCALE - ENDDO - GOTO 9 - ELSE IF(B(1).LT.-1.D2) THEN - IF(IDIR.NE.1) THEN - SCALE=SQRT(SCALE) - IDIR=1 - ENDIF -C -C Neutral atomic pressures are too low. Scale them up until -C partical conservation equation will become negative -C - DO J=1,NEQ-1 - P(J)=P(J)*SCALE - ENDDO - GOTO 9 - ENDIF - - CALL EOSFCN(NEQ,P,B,A,2,PG,NCH,NLIST, - * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) -C================================================================ -C== NOW SOLVE THE LINEARIZED EQUATIONS (USING ROUTINE "LINEQ") == -C================================================================ - IF(PRINT) THEN - WRITE(*,200) NGIT - 200 FORMAT('LOG OF COEFFICIENT MATRIX AT ITERATION #',I5//) - KK=MIN(30,NEQ-1) - WRITE(*,201) (SPLIST(INDSP(K)),K=1,KK-1),'e-','RHS' - 201 FORMAT(4x,31(1x,a3,2x)) - DO 21 I=1,KK-1 - DO 20 J=1,KK-1 - AL(J)=LOG10(ABS(A(J,I))+1.0D-50) - 20 CONTINUE - AL(KK)=LOG10(ABS(A(NEQ,I))+1.0D-50) - AL(KK+1)=LOG10(ABS(B(I))+1.0D-50) - NAMET=SPLIST(INDSP(I)) - WRITE(*,202) NAMET,(AL(J),J=1,KK+1) - 21 CONTINUE - DO 22 J=1,KK-1 - AL(J)=LOG10(ABS(A(J,NEQ))+1.0D-50) - 22 CONTINUE - AL(KK)=LOG10(ABS(A(NEQ,NEQ))+1.0D-50) - AL(KK+1)=LOG10(ABS(B(NEQ))+1.0D-50) - NAMET='e-' - WRITE(*,202) NAMET,(AL(J),J=1,KK+1) - 202 FORMAT(A2,31F6.1) - WRITE(*,'(/)') - END IF -C -C Save a copy of the RHS for future step refinement -C - DO 23 I=1,NEQ - RHS(I)=B(I) - 23 CONTINUE - RHSTOT=myDASUM(NEQ,RHS,1) -C -C Solve linear system for corrections -C In order not to solve for Pelect, one should use NEQ-1 as the first -C argument. NEQ solves the whole system including electron pressure -C -c -c Using LAPACK routine -c - CALL myDGESVX('E','N',NEQ,1,A,ELEDIM+1,AA,ELEDIM+1,IPIV,EQUED, - * RSCL,CSCL,B,ELEDIM+1,BB,ELEDIM+1,RCOND,FERR,BERR, - * WORK,IWORK,INFO) - CALL xDCOPY(NEQ,BB,1,B,1) -c -c The same thing using LINEQ2 or LINEQ and BLAS 2/3 -c - IF(INFO.NE.0) THEN - IF(REPEAT.LT.2) THEN - DO J=1,NEQ-1 - P(J)=P(J)*0.999D0 - END DO - REPEAT=REPEAT+1 - GO TO 7 - ELSE IF(REPEAT.LT.4) THEN - DO J=1,NEQ-1 - P(J)=P(J)*1.001D0 - END DO - REPEAT=REPEAT+1 - GO TO 7 - ELSE - WRITE(*,*) 'EOS: LINEQ failed to solved for corrections to' - WRITE(*,*) ' the partial pressures. Matrix is degenerate' - WRITE(*,*) ' Temp=',TEMP,', Natom=',XNATOM,', Nelec=', - * XNELEC - WRITE(*,*) ' INFO=',INFO,' Iter=',NGIT,' EQUED=',EQUED - CALL myDGESVX('E','N',NEQ-1,1,A,ELEDIM+1,AA,ELEDIM+1,IPIV, - * EQUED,RSCL,CSCL,B,ELEDIM+1,BB,ELEDIM+1,RCOND, - * FERR,BERR,WORK,IWORK,INFO) - CALL xDCOPY(NEQ,BB,1,B,1) - PTOT=0.D0 - DO J=1,NEQ-1 - PTOT=PTOT+P(J) - END DO - PE=MAX(PG-PTOT,1.D-20) - END IF - END IF - REPEAT=0 - -C================================================================= -C== FINALLY, UPDATE THE PARTIAL PRESSURES FOR THE MAJOR SPECIES == -C== BY ADDING THE PRESSURE CORRECTIONS OBTAINED FOR EACH ATOM == -C== FROM THE LINEARIZATION PROCEDURE. == -C================================================================= - DELMAX=-1.0D0 - KMAX=1 - DO 31 K=1,NEQ - ISPEC=INDSP(K) -C -C Compute the maximum correction in order to computer the under-relaxation factor -C - DP=B(K) - DELP=ABS(DP/MAX(P(K),1.D-50)) - IF(DELP.GT.DELMAX) THEN - DELMAX=DELP - END IF - 31 CONTINUE -C -C Under-relaxation factor -C - FACTOR=0.2D0/(DELMAX+0.2D0) -C -C Apply corrections -C - DELMAX=-1.0D0 - KMAX=1 - DO 32 K=1,JATOM - ISPEC=INDSP(K) -C -C Restrict the correction to avoid getting negative pressures -C - PNEW=P(K)-B(K)*FACTOR - IF(PNEW.LT.0.D0) PNEW=MIN(MIN(P(K),ABS(PNEW)),PG) - DP=PNEW-P(K) - IF(ABS(DP).GT.1.D-15) DP=DP*MIN(1.D0,0.4D0*P(K)/ABS(DP)) - P(K)=PNEW - DELP=ABS(DP/MAX(P(K),1.D-50)) - IF(DELP.GT.DELMAX) THEN - NAMEMX=SPLIST(ISPEC) - DELMAX=DELP - KMAX=K - END IF - 32 CONTINUE - - PENEW=PE-B(NEQ)*FACTOR - IF(PENEW.LT.0.D0) PENEW=MIN(PE,ABS(PENEW)) - DPE=PENEW-PE - IF(ABS(DPE).GT.1.D-15) DPE=DPE*MIN(1.D0,0.4D0*PE/ABS(DPE)) - PE=PENEW - IF(ABS(PE/PG).GE.1.0D-15) THEN - DELPE=ABS(DPE/PE) - IF(DELPE.GT.DELMAX) NAMEMX=ENAME - IF(DELPE.GT.DELMAX) DELMAX=DELPE - END IF -C================================================================ -C== PRINT OUT SUMMARY LINE FOR EACH ITERATION == -C================================================================ - PTOT=PE - PQ=0.0D0 - DO ISPEC=1,NLIST-1 - NELT=NEL(ISPEC) - NQ=NCH(ISPEC) - PF=LOG(MAX(IT(ISPEC),1.D-115))-LOG(KT(ISPEC))- - - LOG(MAX(PE,1.D-115))*NQ - DO I=1,NELT - J=INDZAT(ZAT(I,ISPEC)) - PF=PF+LOG(MAX(P(J),1.D-115))*NAT(I,ISPEC) - ENDDO - PP(ISPEC)=EXP(PF) - PTOT=PTOT+PP(ISPEC) - PQ=PQ+NQ*PP(ISPEC) - ENDDO - DPTOT=DABS(PTOT-PG)/PG - DPQ=DABS(PE-PQ)/PG - IF(PRINT) THEN - WRITE(*,203) NGIT,NAMEMX,DELMAX,PE,B(KMAX),P(KMAX), - * PTOT/TEMP/KBOL,DPTOT,PE/TEMP/KBOL,DPQ - 203 FORMAT(I10,2X,A8,1P9E11.3) - END IF - IF((DPTOT.GT.TOL.OR.DPQ.GT.TOL.OR.DELMAX.GT.TOL) - * .AND.NGIT.LT.MAXIT) GOTO 7 -C -C Bottom of the loop in which linearized equations are solved recursively. -C -C================================================================ -C== CALCULATE FINAL PARTIAL PRESSURES AFTER CONVERGENCE OBTAINED= -C================================================================ - PTOT=PE - PD=0.0D0 - PU=0.0D0 - PU=PE*0.000548597D0 - PQ=0.0D0 - DO 34 ISPEC=1,NLIST-1 - NELT=NEL(ISPEC) - NQ=NCH(ISPEC) - PF=1.0D0 - DO 33 I=1,NELT - J=INDZAT(ZAT(I,ISPEC)) - PF=PF*P(J)**NAT(I,ISPEC) - 33 CONTINUE - PENQ=1.0D0 - IF(PE.GT.0.0D0) PENQ=PE**NQ - PP(ISPEC)=IT(ISPEC)/(KT(ISPEC)*PENQ)*PF - PTOT=PTOT+PP(ISPEC) - PD=PD+NTOT(ISPEC)*PP(ISPEC) - PQ=PQ+NQ*PP(ISPEC) - PU=PU+AWT(ISPEC)*PP(ISPEC) - 34 CONTINUE - PP(NLIST)=PE - PDTOT=PD+PE - DPTOT=DABS(PTOT-PG)/PG - DPQ=DABS(PQ-PE)/PG - GMU=PU/PTOT - ND=PTOT/(TEMP*KBOL) - RHO=ND*GMU*HMASS - XNE=PE/(TEMP*KBOL) -C================================================================ -C== WRITE OUT FINAL PARTIAL PRESSURES == -C================================================================ - IF(PRINT) THEN -c IF(myDASUM(NLIST-1,PP,1)+PE.GT.PG*1.01D0) THEN - write(*,'(''AFTER '',I3,'' iterations. Max change of:'',G10.3, - # '' in element:'',A)') NGIT,DELMAX,NAMEMX - WRITE(*,'(''AFTER '',I3,'' ITERATIONS WITH ''/ - # ''T='',1PE10.3,'' P='',E10.3)') NGIT,TEMP, - # myDASUM(NLIST-1,PP,1)+PE - WRITE(*,'(''PDTOT='',1PE10.3,'' DPTOT='',E10.3, - # '' DPQ='',E10.3,'' Nelectron='',E10.3,'' cm^3''/ - # '' Nparticle='',1PE10.3,'' cm^3 Mean At.Wt.='', - # 0PF7.3,'' Density='',1PE10.3,'' g/cm^3''// - # '' # Species Abundance Initial P Final P'', - # '' IT KT pf''/)') - # PDTOT,DPTOT,DPQ,XNE,ND-XNE,GMU,RHO - NSP1=NLIST - DO 35 ISPEC=1,NLIST-1 - IF(TYPE(ISPEC).NE.1) THEN - WRITE(*,206) ISPEC,SPLIST(ISPEC),PP0(ISPEC),PP(ISPEC), - # IT(ISPEC),KT(ISPEC),PART(ISPEC) - 206 FORMAT(I3,1X,A8,11X,1P5E11.3) - ELSE - J=IAT(ISPEC) - WRITE(*,207) ISPEC,splist(ISPEC),ABUND(IATOM(J)),PP0(ISPEC), - # PP(ISPEC),IT(ISPEC),KT(ISPEC),PART(ISPEC) - 207 FORMAT(I3,1X,A8,1P6E11.3) - END IF - 35 CONTINUE - WRITE(*,206) NSP1,ENAME,PE0,PE - WRITE(*,*) JDAMAX(NLIST-1,PP,1),SPLIST(JDAMAX(NLIST-1,PP,1)) - END IF -C -C Fill up the output array and set up flags -C PNOTE is the partial pressure due to everything except electrons. -C XNA is the number density of everything except electrons. -C - PNOTE=0.D0 - DO 36 ISPEC=1,NLIST-1 - IF(PART(ISPEC).GT.0.) THEN - IF(PP(ISPEC)/KBOL/TEMP.GE.1.D-20) THEN - XNPF(ISPEC)=PP(ISPEC)/(KBOL*TEMP) - ELSE - XNPF(ISPEC)=0.0 - END IF - PFUNC(ISPEC)=PART(ISPEC) - ELSE - XNPF(ISPEC)=0. - PFUNC(ISPEC)=1. - END IF - PNOTE=PNOTE+PP(ISPEC) - 36 CONTINUE - XNPF(NLIST)=XNE - PFUNC(NLIST)=1.0 - XTOTAL=PD/(KBOL*TEMP) - XNA=PNOTE/(KBOL*TEMP) - Pgnew=PTOT - RETURN - END - -C========================================================================= -C LOGARITHMIC version: the solution is found for the logs of ficticious -C partial pressures. -C GAS: Determines the equilibrium ionization and partial pressure for every -C atom and molecule in the species list, assuming no other species are -C present. Temperature, total pressure, and elemental abundances must -C be specified, but all atomic and molecular constants are determined -C internally. -C -C Inputs: -C TEMP [real] Temperature (in K) which is to be used in calculating the -C equilibrium constants and partition functions. -C XNELEC [real] Estimated electron number density (in 1/cm^3) -C XNATOM [real] Number density (in 1/cm^3) of all particles other than -C electrons (i.e. atoms or molecules), used to calculate total pressure? -C ABUND [real array(ELESIZ)] The fraction of all atomic species with respect -C to the total number of atomic nuclei in any form. Thus, hydrogen has -C an abundance slightly less than 1, molecules contain multiple atomic -C nuclei each of which contributes separately to the "total number of -C atomic nuclei", and ionization state and electrons are irrelevant. -C All abundances should be greater than or equal to 0 and less than or -C equal to 1. Value outside this range generate a fatal error. A warning -C is issued if the sum of ABUND is not equal to 1. Atomic number is used -C to index a particular element, e.g. ABUND(26) corresponds to iron. -C SPLIST [character*(*) array(NLIST)] List of species to consider in -C solving for the molecular equilibrium, including both the base set, -C plus any additional species that occur in the line list. -C NLIST [integer] the number of valid species in SPLIST. -C TOL [real] iterative solution of the population equations terminates -C successfully when the largest fractional change in pressure for all -C species (including electrons) drops below this "tolerance". -C Outputs: -C XNE [real] electron number density (in 1/cm^3) determined in GAS routine. -C AWT [real*8] atomic weights of each species -C - SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, - * TOL,SPLIST,NLIST,XNE,XNA,RHO,Pgnew, - * XNPF,PFUNC,POTION,XTOTAL,AWT,NGIT, - * FAILED) - - IMPLICIT NONE - INCLUDE 'SIZES.EOS' -C - CHARACTER ENAME*(SPCHAR),BLANK*1 - INTEGER MAXIT,MAXREF - DOUBLE PRECISION KBOL,HMASS,AMULOG - PARAMETER (BLANK=' ',ENAME='e-',KBOL=1.38065D-16,MAXIT=10000, - * HMASS=1.66053D-24,AMULOG=-23.779751D0,MAXREF=10) - - LOGICAL PRINT,FAILED - - INTEGER NLIST,ELESIZ - CHARACTER*(SPCHAR) SPLIST(NLIST) - CHARACTER*(3) ELEMEN(ELESIZ) - REAL ABUND(ELESIZ),AMASS(ELESIZ) - - CHARACTER NAMEMX*(SPCHAR),NAMET*(SPCHAR) - INTEGER JATOM, TYPE(SPLSIZ-1),NCH(SPLSIZ-1),IATOM(ELEDIM), - * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), - * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) - REAL T,TEMP,XNELEC,XNATOM,TOL,XNE,XNA,RHO,Pgas,Pelec,Pgnew, - * POTI(IONSIZ),XNPF(*),PFUNC(*),POTION(*),XTOTAL - DOUBLE PRECISION FRACT(IONSIZ),IT(SPLSIZ-1),KT(SPLSIZ-1), - * AWT(SPLSIZ-1) - - DOUBLE PRECISION A(ELEDIM+1,ELEDIM+1),RHS(ELEDIM+1), - * AA(ELEDIM+1,ELEDIM+1), - * B(ELEDIM+1),BB(ELEDIM+1), - * P(ELEDIM+1),PP(SPLSIZ-1),PP0(SPLSIZ-1),PART(SPLSIZ-1),ND - - DOUBLE PRECISION PE,PG,PF,PNEW,PENEW,DP,DPE,PION,PARTN - DOUBLE PRECISION RNF(ELEDIM),AL(ELEDIM+1) - INTEGER NELM,NCHG,ANUM(4),NATM(4),IPIV(ELEDIM+1),IWORK(ELEDIM+1), - * INFO,ISPEC,NSP1,NELT,NQ,K,KK,IDIR,KMAX,I,J,NEQ,IELM,NP, - * IIH2,IICO,IIH2O,NGIT,REPEAT - DOUBLE PRECISION RATIOM,QPRD,RHSTOT,SCALE,FACTOR,PNOTE,PDTOT,PU, - * PD,GMU,PTOT,DELP,DELPE,PQ,RCOND,myDASUM,DELMAX,PE0,PTOTH, - * PHyd,PTOTC,PTOTO,WATCOR,AQUAD,BQUAD,CQUAD,DPQ,DPTOT,RENORM - DOUBLE PRECISION RSCL(ELEDIM+1),CSCL(ELEDIM+1) - DOUBLE PRECISION FERR(1),BERR(1),WORK(5*(ELEDIM+1)) - CHARACTER*1 EQUED - LOGICAL BARKLEM - EXTERNAL myDASUM - - INTEGER NFIELDS - PARAMETER (NFIELDS=40) - CHARACTER*(*) FORMAT201,FORMAT202 - PARAMETER (FORMAT201='(4x,48(1X,A3,2X))') - PARAMETER (FORMAT202='(A2,48F6.1)') - -C -C Initialize the Reciprocal Neutral Fraction (RNF). The RNF is used to -C adjust the initial neutral atomic partial pressures used in the linear -C solver. Originally, atomic species were assumed to be predominantly -C neutral, but at low electron pressures, this is a poor assumption for -C species with low ionization potentials. -C - DO 1 I=1,ELEDIM - RNF(I)=1.0D0 - 1 CONTINUE -C -C Total gas and electron pressure -C - T=TEMP - PG=Pgas - PE=Pelec - XNELEC=PE/(KBOL*TEMP) - XNATOM=PG/(KBOL*TEMP) -C -C Avoid unpleasant surprises -C - if(PG.GT.PE) THEN - XNATOM=XNATOM-XNELEC - ELSE - XNELEC=XNATOM*0.01 - END IF -C -C Calculate equilibrium constants for each species in list (except 'e-'). -C - PRINT=.FALSE. - PION=0 - IIH2=0 - IICO=0 - IIH2O=0 - JATOM=0 - NP=0 - DO 4 ISPEC=1,NLIST-1 - PP0(ISPEC)=0.D0 - CALL MPARSE(ELEMEN,SPLIST(ISPEC),NELM,NCHG,ANUM,NATM,ELESIZ) - IF(NCHG.EQ.0) NP=ISPEC - IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.EQ.0) THEN -C -C Neutral atom -C - TYPE(ISPEC)=1 - KT(ISPEC)=1.0 - IT(ISPEC)=1.0 - JATOM=JATOM+1 - IF(JATOM.GT.ELEDIM) THEN - write(*,'(a,2i4)') 'gas: too many element types,' // - * ' increase ELEDIM:',ELEDIM,JATOM - stop - END IF - IATOM(JATOM)=ANUM(1) - INDSP(JATOM)=ISPEC - IAT(ISPEC)=JATOM - AWT(ISPEC)=AMASS(ANUM(1)) - INDZAT(ANUM(1))=JATOM - NTOT(ISPEC)=1 - CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - PART(ISPEC)=FRACT(1) - POTION(ISPEC)=POTI(1) - ELSE IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.NE.0) THEN -C -C Ionized atom -C - TYPE(ISPEC)=3 - IF(NCHG.GT.0) THEN - CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,2) - IT(ISPEC)=FRACT(NCHG+1)/FRACT(1)*PE**NCHG - RNF(ANUM(1))=RNF(ANUM(1))+FRACT(NCHG+1)/FRACT(1) - CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - PART(ISPEC)=FRACT(NCHG+1) - POTION(ISPEC)=POTI(NCHG+1) - KT(ISPEC)=1.0 - ELSE IF(NCHG.LT.0) THEN -C -C Negative ions -C - CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - PARTN=FRACT(1) - CALL NEGION(ANUM(1),TEMP,PARTN,IT(ISPEC), - * PART(ISPEC),POTION(ISPEC),BARKLEM) - END IF -C - KT(ISPEC)=1.D0 - AWT(ISPEC)=AMASS(ANUM(1)) - NTOT(ISPEC)=1 - ELSE IF(NELM.GT.1.OR.NATM(1).GT.1) THEN -C -C Neutral or ionized molecule -C - TYPE(ISPEC)=2 -C -C Calculate mass ratio (RATIOM) and partition function product (QPRD) -C needed by MOLCON. See MOLCON header for decription of these quantities. -C While we are at it, calculate the atomic weight (AWT) of the molecule -C and the total number of atoms (NTOT) of any type in the molecule. -C - NTOT(ISPEC)=0 - AWT(ISPEC)=0.0D0 - RATIOM=0.0D0 -C -C Fixed the partition function ratio for ionized molecules. -C Now we start with a product of partition functions for free -C electrons in denominator. NP 29-12-2006. - IF(NCHG.LE.0) THEN - QPRD=0.0D0 - ELSE - QPRD=-NCHG*LOG10(2.0) - ENDIF - DO 2 IELM=1,NELM - NTOT(ISPEC)=NTOT(ISPEC)+NATM(IELM) - AWT(ISPEC)=AWT(ISPEC)+NATM(IELM)*AMASS(ANUM(IELM)) - RATIOM=RATIOM+NATM(IELM)*LOG10(AMASS(ANUM(IELM))) - CALL XSAHA(ANUM(IELM),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) - IF(SPLIST(ISPEC).EQ.'H2') IIH2=ISPEC - IF(SPLIST(ISPEC).EQ.'CO') IICO=ISPEC - IF(SPLIST(ISPEC).EQ.'H2O') IIH2O=ISPEC - QPRD=QPRD+NATM(IELM)*LOG10(FRACT(1)) - 2 CONTINUE - RATIOM=RATIOM-LOG10(AWT(ISPEC))+(NTOT(ISPEC)-1)*AMULOG -C -C Now get the molecular constants from MOLCON. -C - CALL MOLCON(SPLIST(ISPEC),TEMP,NTOT(ISPEC),RATIOM,QPRD, - * KT(ISPEC),PART(ISPEC),PION,BARKLEM) -C -C Finally, record the charge state of the molecule. -C - IT(ISPEC)=1.D0 - IF(NCHG.GT.0.AND.BARKLEM) THEN -C -C The first option was used with Sauval & Tatum constants. -C JV fits to NextGen pressures needed IT(ISPEC)=1.0 for positive -C molecular ions. -C -C -C Positively charged molecules (single charge only!) -C - K=1 - DO IELM=2,NELM - IF(POTION(INDSP(ANUM(IELM))).LT.POTION(INDSP(ANUM(K)))) - * K=IELM - ENDDO - IT(ISPEC)=IT(INDSP(ANUM(K))+1) - ELSE IF(NCHG.LT.0) THEN -C -C Negatively charged molecules (single charge only!) -C Known negatively charged molecules are: -C H2-, CH-, C2-, CN-, OH-, SiH-, HS- -C - IF(SPLIST(ISPEC).EQ.'H2-') THEN - PARTN=PART(INDSP(INDZAT( 1))) - CALL NEGION( 1,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'CH-') THEN - PARTN=PART(INDSP(INDZAT( 6))) - CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'C2-') THEN - PARTN=PART(INDSP(INDZAT( 6))) - CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'CN-') THEN - PARTN=PART(INDSP(INDZAT( 6))) - CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'OH-') THEN - PARTN=PART(INDSP(INDZAT( 8))) - CALL NEGION( 8,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'SiH-') THEN - PARTN=PART(INDSP(INDZAT(14))) - CALL NEGION(14,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE IF(SPLIST(ISPEC).EQ.'HS-') THEN - PARTN=PART(INDSP(INDZAT(16))) - CALL NEGION(16,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) - ELSE - IT(ISPEC)=1.D0 - ENDIF - IT(ISPEC)=1.D0 - END IF -C -C Store ionization potential (needed e.g. for broadening calculations) -C - IF(PION.GT.0.D0) THEN - POTION(ISPEC)=PION - ELSE -c -c If ionization potential is not available use the one for TiO! -c - POTION(ISPEC)=6.4 - ENDIF - ELSE -C -C Fall through to here when the molecular formula doesn't make sense. -C - WRITE(*,*) 'Wrong formula for the species: ',splist(ISPEC) - STOP - END IF -C -C Now save results of MPARSE into arrays. -C - NEL(ISPEC)=NELM - NCH(ISPEC)=NCHG - DO 3 IELM=1,NELM - ZAT(IELM,ISPEC)=ANUM(IELM) - NAT(IELM,ISPEC)=NATM(IELM) - 3 CONTINUE -C -C Go back for next species. -C - 4 CONTINUE - - NEQ=JATOM+1 -C================================== -C== End of species list parsing. == -C================================== -C -C================================================================ -C== UPDATE MAIN ARRAYS == -C================================================================ -c -c Make the initial estimate of the partial pressures for neutral atoms. These -c pressures are used as input to the linear solver. When only abundances are -c considered, the largest errors occur for low ionization elements, which can -c be highly ionized at low electron pressures. Thus, we apply a correction -c to recover the neutral fraction for each atom. The neutral fraction only -c corrects for losses into ionization states included in the species list. -c When the ionization correction is included, the largest error in the inital -c guess for carbon, which has unaccounted for losses into CO. Late in the -c convergence process, nitrogen becomes the dominant source of error. -c - DO 5 J=1,JATOM - P(J)=PG*ABUND(IATOM(J))/RNF(IATOM(J)) - ISPEC=INDSP(J) - PP0(ISPEC)=P(J) - 5 CONTINUE -c -c Make an initial guess at the balance between H and H2. -c Assumes pressures of species other than H, H2, He, and Ne are negligible. -c Constraints: -c KT(IIH2)*PP(IIH2)=P(1)**2 <-- chemical equilibrium -c P(1)+2*PP(IIH2)=ABUND(1)*(PG-PE) <-- H particle conservation -c - IF(IIH2.GT.0) THEN - PHyd=0.5*(-KT(IIH2)+SQRT(KT(IIH2)**2 - * +4.0*KT(IIH2)*(PG-PE-P(2)-P(10)))) - ELSE - PHyd=(PG-PE)*ABUND(1) - END IF -c -c Make an initial guess at the balance between C, O, CO, and H2O. -c Constraints: -c KT(IICO)*PP(IICO)=P(6)*P(8) <-- chemical equilibrium -c KT(IIH2O)*PP(IIH2O)=P(1)**2*P(8) <-- chemical equilibrium -c PTOTH=P(1)+2*PP(IIH2) <-- defines density of H nuclei -c PTOTC=P(6)+PP(IICO) <-- defines density of C nuclei -c PTOTO=P(8)+PP(IICO)+PP(IIH2O) <-- defines density of O nuclei -c PTOTC=PTOTH*ABUND(6)/ABUND(1) <-- abundance constraint -c PTOTO=PTOTH*ABUND(8)/ABUND(1) <-- abundance constraint -c - PTOTH=P(1) - IF(IIH2.GT.0) PTOTH=PTOTH+2.0*P(1)**2/KT(IIH2) - PTOTC=PTOTH*ABUND(6)/ABUND(1) - PTOTO=PTOTH*ABUND(8)/ABUND(1) - IF(IIH2O.GT.0) THEN - WATCOR=1.0+P(1)**2/KT(IIH2O) - AQUAD=1.0/WATCOR - IF(IICO.GT.0) THEN - BQUAD=KT(IICO)+(PTOTO-PTOTC)/WATCOR - CQUAD=-KT(IICO)*PTOTC - END IF - END IF - PE0=PE - NAMEMX=BLANK - DELMAX=0.0D0 -C================================================================ -C== MAIN LOOP: FILL LINEARIZED COEFFICIENT MATRIX AND RHS VECTOR, -C== AND SOLVE SYSTEM FOR PARTIAL PRESSURE CORRECTIONS. == -C== ISOLV=1: LINEARIZE ONLY THE PARTIAL PRESSURES OF THE NEUTRAL= -C== ATOMS FOR WHICH IPR(J)=1 (MAJOR SPECIES). THE ELECTRON == -C== PRESSURE PE IS ASSUMED TO BE GIVEN IN THIS CASE, AND SO IS == -C== NOT INCLUDED IN THE LINEARIZATION. THIS IS NECESSARY SINCE == -C== MOST OF THESE ELECTRONS (AT COOL TEMPS.) ORIGINATE FROM == -C== ELEMENTS NOT CONSIDERED IN THE LINEARIZATION. IN ORDER TO == -C== OBTAIN A GOOD VALUE FOR PE IN THE FIRST PLACE, IT IS == -C== NECESSARY TO CALL GAS WITH ISOLV=2. == -C== ISOLV=2: THIS LINEARIZES THE PARTIAL PRESSURES OF THE NEUTRAL -C== ATOMS FOR WHICH IPR(J)=1 OR 2. THIS LIST OF ELEMENTS SHOULD== -C== INCLUDE ALL THE SIGNIFICANT CONTRIBUTORS TO THE TOTAL == -C== PRESSURE PG, AS WELL AS THE ELECTON PRESSURE PE. ANY ELEMENT= -C== (IPR(J)=3) NOT INCLUDED IS ASSUMED TO HAVE A NEGLIGIBLE == -C== EFFECT ON BOTH P AND PE. == -C== IN BOTH CASES, THE PARTIAL PRESSURES OF THE NEUTRAL ATOMS == -C== FOR ELEMENTS NOT INCLUDED IN THE LINEARIZATION ARE == -C== CALCULATED DIRECTLY FROM THE NOW DETERMINED PRESSURES OF == -C== THE LINEARIZED ELEMENTS. == -C================================================================ - FACTOR=1.D0 - NGIT=0 - RHSTOT=1.D99 -C -C Top of loop in which linearized equations are solved recursively. -C - KMAX=1 - DO J=1,NEQ-1 - P(J)=LOG(P(J)) - END DO - PE=LOG(MAX(PE,1.D-150)) - REPEAT=0 - 7 IF(NGIT.GE.MAXIT) THEN - WRITE(*,208) - 208 FORMAT('*** ERROR: TOO MANY ITERATIONS IN ROUTINE "GAS"') - WRITE(*,203) NGIT,NAMEMX,DELMAX,PE,B(KMAX),P(KMAX),RHSTOT - write(*,*) TEMP,PG,P(1),XNATOM,XNELEC - STOP - END IF - NGIT=NGIT+1 - P(NEQ)=PE - - SCALE=10.D0 - IDIR=0 - 9 CALL lnEOSFCN(NEQ,P,B,A,1,PG,NCH,NLIST, - * IATOM,INDSP,NAT,ZAT,NTOT, - * NEL,IAT,INDZAT,ABUND,KT,IT) - IF(B(1).GT.0.001D0*PG) THEN - IF(IDIR.NE.-1) THEN - SCALE=SQRT(SCALE) - IDIR=-1 - END IF -C -C Neutral atomic pressures are too high. Scale them down until -C partical conservation equation will become negative -C - DO J=1,NEQ-1 - P(J)=P(J)-LOG(SCALE) - END DO - GOTO 9 - ELSE IF(B(1).LT.-0.001D0*PG) THEN - IF(IDIR.NE.1) THEN - SCALE=SQRT(SCALE) - IDIR=1 - END IF -C -C Neutral atomic pressures are too low. Scale them up until -C partical conservation equation will become negative -C - DO J=1,NEQ-1 - P(J)=P(J)+LOG(SCALE) - END DO - GOTO 9 - END IF - - CALL lnEOSFCN(NEQ,P,B,A,2,PG,NCH,NLIST, - * IATOM,INDSP,NAT,ZAT,NTOT, - * NEL,IAT,INDZAT,ABUND,KT,IT) -C================================================================ -C== NOW SOLVE THE LINEARIZED EQUATIONS (USING ROUTINE "LINEQ") == -C================================================================ - IF(PRINT) THEN - WRITE(*,200) NGIT - 200 FORMAT('LOG OF COEFFICIENT MATRIX AT ITERATION #',I5/) - KK=MIN(NFIELDS,NEQ-1) - WRITE(*,FORMAT201) (SPLIST(INDSP(K)),K=1,KK-1),'e-','RHS' - DO 21 I=1,KK-1 - DO 20 J=1,KK-1 - AL(J)=LOG10(ABS(A(J,I))+1.0D-50) - 20 CONTINUE - AL(KK)=LOG10(ABS(A(NEQ,I))+1.0D-50) - AL(KK+1)=LOG10(ABS(B(I))+1.0D-50) - NAMET=SPLIST(INDSP(I)) - WRITE(*,FORMAT202) NAMET,(AL(J),J=1,KK+1) - 21 CONTINUE - DO 22 J=1,KK-1 - AL(J)=LOG10(ABS(A(J,NEQ))+1.0D-50) - 22 CONTINUE - AL(KK)=LOG10(ABS(A(NEQ,NEQ))+1.0D-50) - AL(KK+1)=LOG10(ABS(B(NEQ))+1.0D-50) - NAMET='e-' - WRITE(*,FORMAT202) NAMET,(AL(J),J=1,KK+1) - WRITE(*,'(/)') - END IF -C -C Save a copy of the RHS for future step refinement -C - DO 23 I=1,NEQ - RHS(I)=B(I) - 23 CONTINUE - RHSTOT=myDASUM(NEQ,RHS,1) -C -C Solve linear system for corrections -C In order not to solve for Pelect, one should use NEQ-1 as the first -C argument. NEQ solves the whole system including electron pressure -C -c -c Using LAPACK routine -c - CALL myDGESVX('E','N',NEQ,1,A,ELEDIM+1,AA,ELEDIM+1,IPIV,EQUED, - * RSCL,CSCL,B,ELEDIM+1,BB,ELEDIM+1,RCOND,FERR,BERR, - * WORK,IWORK,INFO) - CALL xDCOPY(NEQ,BB,1,B,1) -c -c The same thing using LINEQ2 or LINEQ and BLAS 2/3 -c - IF(INFO.NE.0) THEN - IF(REPEAT.LT.2) THEN - DO J=1,NEQ-1 - P(J)=P(J)-0.01D0 - END DO - REPEAT=REPEAT+1 - GO TO 7 - ELSE IF(REPEAT.LT.4) THEN - DO J=1,NEQ-1 - P(J)=P(J)+0.01D0 - END DO - REPEAT=REPEAT+1 - GO TO 7 - ELSE - WRITE(*,*) 'lnGAS: DGESVX failed to solved for corrections to' - WRITE(*,*) ' the partial pressures. Matrix is degenerate' - WRITE(*,*) ' Temp=',TEMP,', Natom=',XNATOM,', Nelec=',XNELEC - IF(INFO.EQ.NEQ) THEN - WRITE(*,*) ' Pg=',PG,', INFO=',INFO, - * ', Element: e-', - * ', Iter=',NGIT,' EQUED=',EQUED - ELSE - WRITE(*,*) ' Pg=',PG,', INFO=',INFO, - * ', Element: ',SPLIST(INDSP(INFO)), - * ', Iter=',NGIT,' EQUED=',EQUED - END IF - CALL lnEOSFCN(NEQ,P,B,A,2,PG,NCH,NLIST,IATOM,INDSP, - * NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) - open(unit=4,file='dump.bin',form='UNFORMATTED') - write(4) NEQ,((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) - close(4) - WRITE(*,*) ' Matrix and the RHS were dumped to file dump.bin' - STOP - END IF - END IF - REPEAT=0 -C================================================================= -C== FINALLY, UPDATE THE PARTIAL PRESSURES FOR THE MAJOR SPECIES == -C== BY ADDING THE PRESSURE CORRECTIONS OBTAINED FOR EACH ATOM == -C== FROM THE LINEARIZATION PROCEDURE. == -C================================================================= - DELMAX=-200.0D0 - KMAX=1 - DO K=1,JATOM - ISPEC=INDSP(K) - DELP=ABS(B(K)) - IF(DELP.GT.DELMAX) THEN - NAMEMX=SPLIST(ISPEC) - DELMAX=DELP - KMAX=K - END IF - END DO - DELPE=ABS(B(NEQ)) - IF(DELPE.GT.DELMAX) THEN - NAMEMX=ENAME - DELMAX=DELPE - KMAX=NEQ - END IF -C -C Under-relaxation factor -C - FACTOR=0.2D0/(DELMAX+0.2D0) - DO K=1,JATOM -C -C Apply corrections -C - DP=B(K)*FACTOR - PNEW=P(K)-DP - P(K)=MAX(PNEW,-115.D0) - END DO - DP=B(NEQ)*FACTOR - PENEW=PE-DP - PE=MAX(PENEW,-115.D0) -C================================================================ -C== PRINT OUT SUMMARY LINE FOR EACH ITERATION == -C================================================================ - PTOT=EXP(PE) - PQ=0.0D0 - DO ISPEC=1,NLIST-1 - NELT=NEL(ISPEC) - NQ=NCH(ISPEC) - PF=-PE*NQ+LOG(IT(ISPEC))-LOG(KT(ISPEC)) - DO I=1,NELT - J=INDZAT(ZAT(I,ISPEC)) - PF=PF+P(J)*NAT(I,ISPEC) - END DO - PP(ISPEC)=EXP(PF) - PTOT=PTOT+PP(ISPEC) - PQ=PQ+NQ*PP(ISPEC) - END DO - DPTOT=DABS(PTOT-PG)/PG - DPQ=DABS(EXP(PE)-PQ)/PG - IF(PRINT) THEN - WRITE(*,203) NGIT,NAMEMX,DELMAX,PE,B(KMAX),P(KMAX), - * PTOT/TEMP/KBOL,DPTOT,EXP(PE)/TEMP/KBOL,DPQ,FACTOR - 203 FORMAT(I10,2X,A8,1P,9E11.3) - END IF - IF((RHSTOT.GT.TOL.OR.DPTOT.GT.TOL.OR.DELMAX.GT.TOL) - * .AND.NGIT.LT.MAXIT) GO TO 7 -C -C Bottom of the loop in which linearized equations are solved recursively. -C -C================================================================ -C== CALCULATE FINAL PARTIAL PRESSURES AFTER CONVERGENCE OBTAINED= -C================================================================ - PTOT=EXP(PE) - PD=0.0D0 - PU=0.0D0 - PQ=0.0D0 - DO ISPEC=1,NLIST-1 - NELT=NEL(ISPEC) - NQ=NCH(ISPEC) - PF=-PE*NQ+LOG(IT(ISPEC))-LOG(KT(ISPEC)) - DO I=1,NELT - J=INDZAT(ZAT(I,ISPEC)) - PF=PF+P(J)*NAT(I,ISPEC) - END DO - PP(ISPEC)=EXP(PF) - PTOT=PTOT+PP(ISPEC) - PD=PD+NTOT(ISPEC)*PP(ISPEC) - PQ=PQ+NQ*PP(ISPEC) - PU=PU+AWT(ISPEC)*PP(ISPEC) - END DO - PE=EXP(PE) - DO J=1,JATOM - P(J)=EXP(P(J)) - END DO - PP(NLIST)=PE - PDTOT=PD+PE - DPTOT=DABS(PTOT-PG)/PG - DPQ=DABS(PQ-PE)/PG - GMU=PU/PTOT - ND=PTOT/(TEMP*KBOL) - RHO=ND*GMU*HMASS - XNE=PE/(TEMP*KBOL) -C================================================================ -C== WRITE OUT FINAL PARTIAL PRESSURES == -C================================================================ - IF(PRINT) THEN - write(*,'(''AFTER '',I3,'' iterations. Max change of:'',G10.3, - # '' in element:'',A)') NGIT,DELMAX,NAMEMX - WRITE(*,'(''AFTER '',I3,'' ITERATIONS WITH ''/ - # ''T='',1PE10.3,'' P='',E10.3)') NGIT,TEMP,PG - WRITE(*,'(''PDTOT='',1PE10.3,'' DPTOT='',E10.3, - # '' DPQ='',E10.3,'' Nelectron='',E10.3,'' cm^3''/ - # '' Nparticle='',1PE10.3,'' cm^3 Mean At.Wt.='', - # 0PF7.3,'' Density='',1PE10.3,'' g/cm^3''/ - # '' # Species Abundance Initial P Final P'', - # '' IT KT pf''//)') - # PDTOT,DPTOT,DPQ,XNE,ND-XNE,GMU,RHO - NSP1=NLIST - DO 35 ISPEC=1,NLIST-1 - IF(TYPE(ISPEC).NE.1) THEN - WRITE(*,206) ISPEC,SPLIST(ISPEC),PP0(ISPEC),PP(ISPEC), - # IT(ISPEC),KT(ISPEC),PART(ISPEC) - 206 FORMAT(I3,1X,A8,11X,1P,5E11.3) - ELSE - J=IAT(ISPEC) - WRITE(*,207) ISPEC,splist(ISPEC),ABUND(IATOM(J)),PP0(ISPEC), - # PP(ISPEC),IT(ISPEC),KT(ISPEC),PART(ISPEC) - 207 FORMAT(I3,1X,A8,1P,6E11.3) - END IF - 35 CONTINUE - WRITE(*,206) NSP1,ENAME,PE0,EXP(PE) - END IF -C -C Fill up the output array and set up flags -C PNOTE is the partial pressure due to everything except electrons. -C XNA is the number density of everything except electrons. -C -2222 continue - PNOTE=0.0 - DO 36 ISPEC=1,NLIST-1 - IF(PART(ISPEC).GT.0.) THEN - IF(PP(ISPEC)/KBOL/TEMP.GE.1.D-20) THEN - XNPF(ISPEC)=PP(ISPEC)/(KBOL*TEMP) - ELSE - XNPF(ISPEC)=0.0 - END IF - PFUNC(ISPEC)=PART(ISPEC) - ELSE - XNPF(ISPEC)=0. - PFUNC(ISPEC)=1. - END IF - PNOTE=PNOTE+PP(ISPEC) - 36 CONTINUE - XNPF(NLIST)=XNE - PFUNC(NLIST)=1.0 - XTOTAL=PD/(TEMP*KBOL) - XNA=PNOTE/(TEMP*KBOL) - Pgnew=Ptot - RETURN - END - - -C========================================================================= -C MOLCON: Returns equilibrium constant and partition function for a given -C molecule and temperature. -C -C Inputs: -C SPNAME [character(*)] Name of molecule, chosen from SPLIST below. -C T [real] Temperature (in K) at which EQK and PART are to be found. -C NTOT [real] Total number of atoms in the molecule. -C RATIOM [real] Logarithm (base 10) of mass ratio (in g^(natoms-1)): -C ratiom = Sum{log10(Atomic Masses)} - log10(Sum{Atomic Masses}) -C QPRD [double] Logarithm of product of atomic partition functions: -C qprd = Sum{log10(Atomic Partition Functions)} -C -C Outputs: -C EQK [real] Equilibrium constant (in dynes/cm/cm) at temperature T, -C calculated from dissociation energy and partition function. -C PART [real] Partition function at temperature T, calculated from -C expressions in the references cited below. -C -C References: -C For diatomic molecules: Sauval & Tatum (1984, ApJS, 56, 193). -C - SUBROUTINE MOLCON(SPNAME,T,NTOT,RATIOM,QPRD,EQK,PART,PION, - * BARKLEM) -C - INCLUDE 'SIZES.EOS' -C - INTEGER MSPEC,NTOT - DOUBLE PRECISION KERG,KEV - DOUBLE PRECISION RATIOM,QPRD,PION - PARAMETER (KERG=1.38065D-16,KEV=KERG/1.60219D-12) - PARAMETER (CONST=25947.256) - REAL T - DOUBLE PRECISION TLIM,TH,LOGTH,EQK,PART,Qm_spln,Kp_spln - LOGICAL BARKLEM -C -C Combine equilibrium constant coefficients into one large array. -C - PARAMETER (MSPEC=424) - PARAMETER (NEQCOE=7) - DOUBLE PRECISION COEF(NEQCOE,MSPEC) - DOUBLE PRECISION C01(NEQCOE,50),C02(NEQCOE,50), - * C03(NEQCOE,50),C04(NEQCOE,50), - * C05(NEQCOE,50),C06(NEQCOE,50), - * C07(NEQCOE,50),C08(NEQCOE,50), - * C09(NEQCOE,24) - EQUIVALENCE (C01(1,1),COEF(1, 1)),(C02(1,1),COEF(1, 51)) - EQUIVALENCE (C03(1,1),COEF(1,101)),(C04(1,1),COEF(1,151)) - EQUIVALENCE (C05(1,1),COEF(1,201)),(C06(1,1),COEF(1,251)) - EQUIVALENCE (C07(1,1),COEF(1,301)),(C08(1,1),COEF(1,351)) - EQUIVALENCE (C09(1,1),COEF(1,401)) -C -C Combine partition function coefficients into one large array. -C - PARAMETER (NPCOEF=11) - DOUBLE PRECISION PCOEF(NPCOEF,MSPEC) - DOUBLE PRECISION P01(NPCOEF,50),P02(NPCOEF,50), - * P03(NPCOEF,50),P04(NPCOEF,50), - * P05(NPCOEF,50),P06(NPCOEF,50), - * P07(NPCOEF,50),P08(NPCOEF,50), - * P09(NPCOEF,24) - EQUIVALENCE (P01(1,1),PCOEF(1, 1)),(P02(1,1),PCOEF(1, 51)) - EQUIVALENCE (P03(1,1),PCOEF(1,101)),(P04(1,1),PCOEF(1,151)) - EQUIVALENCE (P05(1,1),PCOEF(1,201)),(P06(1,1),PCOEF(1,251)) - EQUIVALENCE (P07(1,1),PCOEF(1,301)),(P08(1,1),PCOEF(1,351)) - EQUIVALENCE (P09(1,1),PCOEF(1,401)) -C - CHARACTER SPNAME*(*),SPLIST(MSPEC)*(SPCHAR) - SAVE -C -C Molecular species list from NextGen models (Allard & Hauschildt). -C See old/eos.4.f for molecular species list from Sauval & Tatum (1984). -C - DATA SPLIST/ - * 'H2 ','CO ','H2O ','OH ','N2 ', - * 'SiO ','HS ','H2S ','NH ','SiH ', - * 'CH ','H2+ ','NO ','MgH ','HCl ', - * 'SiS ','AlOH ','NH2 ','AlH ','CN ', - * 'CO2 ','SO ','TiO ','S2 ','FeH ', - * 'NH3 ','HCN ','HCO ','O2 ','CH2 ', - * 'HF ','H3+ ','CaH ','Al2O ','AlO ', - * 'CH3 ','SiH2 ','MgO ','C2 ','TiO2 ', - * 'VO2 ','NaH ','AlCl ','AlF ','VO ', - * 'CS ','MgOH ','PO2 ','CaOH ','PH2 ', - * 'C2H ','ScO ','AlO2H ','AlS ','FeO ', - * 'CrO ','CH4 ','NS ','SO2 ','SiN ', - * 'OH- ','ZrO ','NO+ ','ZrO2 ','BO ', - * 'SiO2 ','HBO ','SiC ','YO2 ','TiS ', - * 'HBO2 ','C2H2 ','OCS ','ZrO+ ','NaOH ', - * 'CaCl ','AlOF ','YO ','NaCl ','C2O ', - * 'CHP ','HS- ','H2- ','TiH ','PH3 ', - * 'MgS ','TiO+ ','LaO2 ','Si2 ','SiH4 ', - * 'BH2 ','AlOCl ','LaO ','C2N ','AlBO2 ', - * 'KCl ','SiH- ','CaF ','CaO2H2 ','KOH ', - * 'CN- ','Al2O2 ','BaOH ','SrOH ','BO2 ', - * 'SiF ','CH- ','C3 ','C2- ','MgO2H2 ', - * 'BeOH ','HBS ','SiC2 ','FeO2H2 ','CrO2 ', - * 'BeH2O2 ','BH3 ','NaCN ','BeH2 ','Si2N ', - * 'CaCl2 ','NaBO2 ','C3H ','OBF ','CS2 ', - * 'LiOH ','Al2 ','LiCl ','TiOCl ','C2H4 ', - * 'CHCl ','TiCl ','AlOF2 ','KBO2 ','Si2C ', - * 'CHF ','BO- ','AlO2 ','BaO2H2 ','OTiF ', - * 'CS- ','C2N2 ','SrO2H2 ','ClCN ','AlClF ', - * 'KCN ','AlCl2 ','BaCl2 ','AlF2 ','MgCl2 ', - * 'FeO- ','BO2H2 ','SiH3Cl ','FeCl2 ','Si3 ', - * 'SiH3F ','CH3Cl ','SrCl2 ','CaF2 ','TiF2 ', - * 'LiBO2 ','MgClF ','BeBO2 ','C2HCl ','TiCl2 ', - * 'C4 ','H3BO3 ','MgF2 ','BaClF ','BeF2 ', - * 'C2HF ','BeCl2 ','TiOCl2 ','ZrCl2 ','BaF2 ', - * 'BeC2 ','Be2O ','SrF2 ','ZrF2 ','FeF2 ', - * 'P4 ','SiH2F2 ','H3O+ ','C5 ','TiF3 ', - * 'TiCl3 ','ZrCl3 ','Na2Cl2 ','Na2O2H2 ','Be3O3 ', - * 'K2Cl2 ','K2O2H2 ','ZrCl4 ','Na2C2N2 ','ZrF4 ', - * 'Li2O2H2 ','CrH ','Li2 ','B2 ','F2 ', - * 'Na2 ','Mg2 ','P2 ','Cl2 ','K2 ', - * 'Cu2 ','As2 ','Se2 ','Sb2 ','Te2 ', - * 'I2 ','Cs2 ','He2+ ','C2+ ','N2+ ', - * 'O2+ ','Ne2+ ','P2+ ','S2+ ','LiH ', - * 'BeH ','BH ','PH ','KH ','MnH ', - * 'CoH ','NiH ','CuH ','ZnH ','GaH ', - * 'GeH ','AsH ','SeH ','HBr ','RbH ', - * 'SrH ','AgH ','CdH ','InH ','SnH ', - * 'SbH ','TeH ','HI ','CsH ','BaH ', - * 'YbH ','PtH ','AuH ','HgH ','TlH ', - * 'PbH ','BiH ','HeH+ ','BeH+ ','CH+ ', - * 'NH+ ','OH+ ','HF+ ','NeH+ ','MgH+ ', - * 'AlH+ ','SiH+ ','PH+ ','SH+ ','HCl+ ', - * 'ZnH+ ','HBr+ ','CdH+ ','HgH+ ','CF ', - * 'CP ','CCl ','CSe ','CBr ','RhC ', - * 'IrC ','PtC ','CN+ ','CO+ ','BN ', - * 'NF ','AlN ','PN ','NCl ','TiN ', - * 'AsN ','SeN ','ZrN ','NS+ ','LiO ', - * 'BeO ','FO ','NaO ','PO ','ClO ', - * 'KO ','CaO ','MnO ','NiO ','CuO ', - * 'GaO ','GeO ','AsO ','SeO ','BrO ', - * 'RbO ','SrO ','NbO ','InO ','SnO ', - * 'SbO ','TeO ','IO ','BaO ','TbO ', - * 'LuO ','HfO ','TaO ','WO ','PtO ', - * 'PbO ','BiO ','ThO ','BO+ ','SiO+ ', - * 'PO+ ','SO+ ','AsO+ ','TaO+ ','LiF ', - * 'BeF ','BF ','NaF ','MgF ','PF ', - * 'SF ','KF ','ScF ','MnF ','NiF ', - * 'CuF ','ZnF ','GaF ','GeF ','AsF ', - * 'SeF ','BrF ','RbF ','SrF ','YF ', - * 'AgF ','CdF ','InF ','SnF ','SbF ', - * 'IF ','CsF ','BaF ','LaF ','HoF ', - * 'YbF ','LuF ','HgF ','TlF ','PbF ', - * 'LiNa ','AsP ','SbP ','BeS ','BS ', - * 'PS ','CaS ','ScS ','CrS ','CuS ', - * 'GeS ','AsS ','SeS ','SrS ','YS ', - * 'SnS ','TeS ','BaS ','LaS ','PbS ', - * 'BiS ','BeCl ','BCl ','MgCl ','SiCl ', - * 'PCl ','ScCl ','MnCl ','FeCl ','CuCl ', - * 'ZnCl ','GaCl ','GeCl ','AsCl ','SeCl ', - * 'BrCl ','RbCl ','SrCl ','YCl ','AgCl ', - * 'CdCl ','InCl ','SnCl ','SbCl ','ICl ', - * 'CsCl ','BaCl ','YbCl ','AuCl ','HgCl ', - * 'TlCl ','PbCl ','AlSe ','SiSe ','GeSe ', - * 'KBr ','SiTe ','GeTe ','KI '/ -C -C Dissociation energy (first column, in eV) and equilibrium constant -C coefficients. See the file "atomiz.notes" for the information on the -C origin of the dissociation energies. The polynomial fit coefficients -C for the equilibrium constants were determined with "ng_kfit.pro" and -C are meant to reproduce the constants used in constructing the NextGen -C models. The NextGen equilibrium constants were fit over the temperature -C range 1600 < T < 7730 K. The fits are likely to diverge rapidly from -C the truth outside this temperature range. -C Equilibrium constants may be constructed from the coefficients using: -C -C log10(Kp) = Sum{i=2,7}{COEF(i)*log10(THETA)**(i-2)} - COEF(1)*THETA -C - DATA C01/ - * 4.4781, 12.1354, -0.7752, -0.7821, 0.1464, 0.1603, -0.0626, H2 - * 11.0920, 13.2368, -0.8342, -0.0477, -0.2923, -0.4557, 0.6108, CO - * 9.6221, 24.7774, -2.3428, 1.6868, -1.2845, -2.9925, 3.6555, H2O - * 4.3920, 11.8016, -0.8507, -0.5193, 0.0502, -0.3409, 0.4836, OH - * 9.7594, 12.8868, -0.8813, 0.2639, -1.5912, 1.5866, -0.5407, N2 - * 8.2600, 12.9252, -0.7608, -0.3541, 1.5620, -3.5952, 2.5962, SiO - * 3.5500, 11.4382, -0.7816, -0.4659, 0.4314, -1.2144, 0.9648, HS - * 7.5946, 23.8543, -0.9525, -0.8118, 0.2051, -1.0299, 1.1555, H2S - * 3.4700, 11.4658, -0.7258, -0.6418, -0.0442, 0.2836, -0.1618, NH - * 3.0600, 11.2595, -0.6962, -0.6435, 0.6663, -0.3357, -0.4151, SiH - * 3.4650, 11.5333, -0.5255, -0.7105, 0.2264, -0.9271, 0.9577, CH - * 2.6508, 15.8052, 33.7578, 34.5956, 27.3455, 16.6214, 9.9717, H2+ - * 6.4968, 11.9347, -0.7596, 0.0953, -0.9731, 0.8265, -0.2151, NO - * 1.3400, 10.2911, -0.3698, -0.0655, -2.9771, 6.1325, -4.3869, MgH - * 4.4336, 11.9041, -0.8281, -0.6163, 0.1580, -0.5068, 0.5164, HCl - * 6.4200, 12.6363, -0.7355, 0.0488, 0.8442, -2.0131, 1.3603, SiS - * 10.1252, 25.2575, -0.6810, -0.3051, -1.5765, 2.7536, -1.8355, AlOH - * 7.4400, 23.7389, -1.0179, -0.9947, -1.4353, 3.2530, -1.9224, NH2 - * 3.0600, 11.4907, -0.4322, -0.6561, -0.5978, 2.4923, -2.4038, AlH - * 7.7600, 12.4438, -0.4756, -0.4909, -1.4623, 2.6823, -1.5396, CN - * 16.5382, 26.9571, -0.7464, -0.4921, -0.8506, -0.1365, 0.2358, CO2 - * 5.3590, 12.3380, -0.4956, -0.2251, -0.1907, -0.2038, 0.2579, SO - * 6.8700, 11.9229, -1.4044, 0.7899, -0.7317, -0.0193, -0.4994, TiO - * 4.3693, 12.3190, -0.5050, -0.0290, -0.0266, -0.6002, 0.4572, S2 -c Dissociation energy from Dulick 2003 - * 1.5980, 12.1214, 0.9438, 2.2756, -0.1086, 4.1281, -1.9952, FeH - * 12.1388, 36.6661, -1.4062, -0.9258, -1.6969, 0.6005, 1.2302, NH3 - * 13.2363, 25.1318, -0.5532, -0.0850, -0.9817, 0.6676, 0.3054, HCN - * 11.8560, 24.6414, -0.9415, -0.1856, -0.2948, -0.1630, 0.5836, HCO - * 5.1156, 12.8758, -0.4856, -0.5054, -0.0776, -0.0713, 0.2369, O2 - * 7.9400, 23.8609, -1.0762, -0.4928, -0.4092, 0.0031, 0.3761, CH2 - * 5.8690, 12.2896, -0.9180, -0.6238, 0.1243, -0.3525, 0.4767, HF - * 4.3730, 18.8343, 12.4131, 11.9991, 6.8079, 8.4071, 2.6202, H3+ - * 1.7000, 10.1982, -0.9309, 1.8315, -5.6059, 6.9571, -3.5023, CaH - * 10.9653, 24.8807, -0.0033, 0.4796, -1.6979, 3.5631, -2.5414, Al2O - * 5.2700, 12.2132, -0.5246, -0.1918, -0.6810, 1.7287, -1.5839, AlO - * 12.6885, 36.6540, -1.3373, -1.0064, -0.5880, -0.2362, 0.8764, CH3 - * 0.0000, 17.8513,-15.5361,-17.6144,-13.1604, -6.4819, -5.6361, SiH2 - * 3.5300, 10.7940, 0.0122, 1.1189, -1.8758, 2.9976, -2.7758, MgO - * 6.2970, 12.4672, -0.4452, -0.0100, -0.1868, -0.3860, 0.6230, C2 - * 13.2915, 25.9340, -1.4243, 1.6519, -0.7240, -0.7271, 0.7518, TiO2 - * 12.9619, 25.9238, -1.2927, 1.3710, -2.4073, 2.2875, -0.5486, VO2 - * 1.8800, 10.7184, -0.3642, 0.7843, -6.5309, 13.2912, -9.9502, NaH - * 5.1200, 11.8277, -0.3468, -1.0735, 1.8038, -1.7748, 0.4333, AlCl - * 6.8900, 12.2422, -0.4905, -0.4198, 0.0242, 0.3868, -0.5765, AlF - * 6.4100, 12.8108, -0.5811, -0.7895, -2.6766, 8.5158, -6.9993, VO - * 7.3550, 12.8487, -0.7627, -0.2538, 1.5240, -4.0119, 3.0234, CS - * 8.0735, 23.3256, -0.5884, 0.3637, -2.4401, 3.3936, -1.7121, MgOH - * 11.7451, 25.2051, -0.9105, 1.0031, -0.7207, -1.1064, 1.6239, PO2 - * 8.7035, 23.1900, -1.0964, 2.5340, -5.9823, 5.3416, -1.1946, CaOH - * 6.4895, 23.0863, -1.3781, 0.2539, -0.6746, -1.2341, 1.5623/ PH2 - DATA C02/ - * 12.2087, 24.9752, -0.3204, -0.5640, -0.8997, 1.6927, -0.7771, C2H - * 6.9600, 12.5225, -1.2695, 1.7628, -2.0543, -1.2215, 2.3706, ScO - * 15.6364, 37.7022, -0.5885, -0.0823, -1.7283, 3.0502, -2.0176, AlO2H - * 3.8400, 11.9140, -0.5187, -0.1193, -0.3886, 1.1704, -1.2299, AlS - * 4.2000, 12.5326, -1.0657, 1.0360, -1.5641, 0.9560, -0.3218, FeO - * 4.4000, 11.0587, -1.3926, 1.4461, -2.1552, 3.3409, -3.1078, CrO - * 17.2173, 49.9426, -0.9720, -2.4957, -0.0017, -2.3299, 3.1042, CH4 - * 4.8000, 11.9223, -0.6951, 0.1870, -0.7158, 0.4121, 0.0296, NS - * 11.1405, 25.9246, -0.5809, 0.0734, -0.3333, 0.1699, 0.0529, SO2 - * 6.6880, 14.0972, 4.2904, 4.9608, 2.9390, 3.9789, 0.8908, SiN - * 4.7600, 19.9888, -6.7088, -4.3846, -2.8142, -2.3004, -0.3157, OH- - * 7.8500, 12.4674, -1.1280, 0.0368, 0.2221, 1.1043, -1.8804, ZrO - * 10.8500, 17.5169, 33.0097, 36.2110, 26.7396, 15.2392, 11.4130, NO+ - * 14.4650, 25.6324, -1.5339, 1.1586, -0.9355, 1.6114, -1.2154, ZrO2 - * 8.2800, 12.6246, -0.6966, -0.3874, 0.2531, -0.7582, 0.5307, BO - * 13.0355, 26.5610, -0.2891, 0.3006, -0.4009, 0.5864, -0.4006, SiO2 - * 12.7425, 25.2283, -0.4780, -0.3611, -0.2189, -0.2108, 0.5883, HBO - * 4.6400, 11.8909, -0.8762, 0.1138, 0.0665, -0.5226, 0.3331, SiC - * 15.2000, 25.8617, -1.4050, -0.3896, 1.0805, 2.9269, -3.7531, YO2 - * 4.7500, 11.6628, -1.4463, 1.3742, -0.8127, -0.4623, 0.2288, TiS - * 19.0991, 38.4541, -0.7808, -0.4220, -0.9239, 1.0793, -0.2304, HBO2 - * 16.9704, 37.7481, -0.2529, -1.0622, -0.1485, -0.7058, 1.1910, C2H2 - * 14.3762, 26.3815, -0.1712, 0.1197, 0.0059, -0.9891, 1.1946, OCS - * 0.0000, 2.5576, -0.5567, -4.5109, -4.3690, -0.1528, -3.1319, ZrO+ - * 8.0150, 23.3420, -0.6139, 1.4091, -6.8466, 13.0407, -9.2977, NaOH - * 4.0900, 10.6268, -1.1367, 2.5278, -5.6022, 4.8741, -1.1616, CaCl - * 12.9003, 25.5751, -0.0730, 0.2808, -1.1757, 2.3733, -1.6726, AlOF - * 7.2900, 12.4422, -1.3547, 1.3087, 0.1688, -5.4106, 5.1158, YO - * 4.2300, 11.0864, -0.4463, 1.1926, -7.5820, 15.2552,-11.1116, NaCl - * 14.5371, 25.6134, -0.0508, 0.3710, -0.6246, -0.7682, 0.5868, C2O - * 11.4442, 24.7107, -0.5678, -0.0389, 1.0076, -4.6514, 4.3893, CHP - * 3.7900, 19.0227, -8.0668, -5.9821, -3.8685, -3.1838, -1.0364, HS- - * 0.7300, 19.7162, -5.0018, -2.7680, -1.2845, -0.9859, -0.3380, H2- - * 2.1200, 12.4717, 0.1601, 1.4596, -0.2012, 5.0788, -4.5487, TiH - * 9.7800, 35.8044, -1.3937, -0.2650, -0.6732, -2.5437, 2.9710, PH3 - * 2.4000, 11.3146, -0.5595, 0.3619, -2.0065, 3.8766, -2.9900, MgS -C 30-dec-2008 NP: added the dissociation energy from NIST -C - * 0.0000, 4.5751, 3.4421, 0.7560, -1.7011, 1.4510, -1.3922, TiO+ - * 21.1510, 31.0805, 10.7070, 12.8687, 10.5799, 6.4414, 3.6171, LaO2 - * 3.2100, 12.1817, -0.7102, -0.2403, 1.1042, -1.3644, 0.3198, Si2 - * 13.2716, 48.6914, -1.0602, -1.2802, -0.8603, 0.1159, -0.0701, SiH4 - * 8.2349, 24.0157, -0.6514, -0.6064, -0.6542, 0.9096, -0.5839, BH2 - * 10.9011, 25.1839, -0.1060, 0.2530, -1.1850, 2.3355, -1.6111, AlOCl - * 8.2300, 12.1920, 0.1751, -0.7678, -1.3836, 1.7704, -0.0265, LaO - * 14.0629, 25.1475, -0.2270, 0.7024, -0.8499, 0.4583, 0.1889, C2N - * 20.0747, 38.6719, -0.2664, 0.2782, -1.2642, 1.6020, -0.5248, AlBO2 - * 4.3400, 10.9561, -0.8720, 3.4218,-12.2306, 18.7863,-11.1011, KCl - * 3.2300, 19.3359, -5.7570, -3.5853, -1.3882, -2.3313, -0.4930, SiH- - * 5.4800, 11.0459, -0.8574, 2.3137, -4.6777, 4.4532, -1.1716, CaF - * 17.8875, 47.4921, -1.1390, 2.7534, -7.2248, 6.3242, -1.1381, CaO2H2 - * 8.1892, 23.3129, -1.0581, 3.5131,-11.3115, 16.9078, -9.8867/ KOH - DATA C03/ - * 10.3100, 21.7682, -5.8992, -3.8627, -4.0284, 1.2924, -2.5856, CN- - * 16.1405, 37.9519, -0.0230, 0.6639, -2.4910, 5.5385, -4.2945, Al2O2 - * 9.0621, 23.3478, -2.1422, 1.7058, -1.6807, 10.3429,-14.0183, BaOH - * 8.6837, 23.1042, -1.2656, 3.2436, -7.2017, 6.5067, -1.7129, SrOH - * 13.9839, 25.6721, -0.0784, 0.0544, -0.2755, 0.6140, -0.3673, BO2 - * 5.5700, 12.0158, -0.5187, -0.1216, 0.6738, -0.6377, 0.1588, SiF -C -C 30-dec-2008 NP: added dissociation energy as dissociation energy of CH -C (3.465eV) + electron affinity of CH (1.238eV from NIST) - * 0.0000, 16.4621,-13.8562,-13.1896, -9.2577, -6.3354, -2.5704, CH- - * 13.8610, 26.3081, -1.3134, 0.1185, -0.0461, -0.4056, 0.8088, C3 - * 8.4800, 21.1413, -5.8697, -3.3745, -2.7491, -1.8902, -0.2441, C2- - * 17.1545, 48.1845, -0.5683, 0.1125, -3.0973, 4.3727, -2.1978, MgO2H2 - * 9.3961, 23.7967, -0.6500, 0.2061, -1.9381, 2.1259, -0.6451, BeOH - * 10.4305, 24.8357, -0.4930, -0.4550, 0.8862, -2.7257, 2.4025, HBS - * 13.1966, 25.7392, 0.0961, -0.7979, -0.1515, 4.2750, -4.6336, SiC2 - * 17.4231, 48.8561, -0.4831, 0.9575, -1.9798, -0.0476, 1.2346, FeO2H2 - * 10.0930, 25.0689, -1.5784, 2.2605, -3.1152, 3.7375, -2.5596, CrO2 - * 20.0817, 49.3051, -0.2203, 0.6123, -1.9159, 3.0362, -0.6588, BeH2O2 - * 11.4541, 36.8342, -1.3068, -1.2283, -0.7130, -0.1039, 0.8121, BH3 - * 12.5346, 24.2744, -0.4230, 2.1003, -7.6565, 14.5171,-10.4377, NaCN - * 6.5483, 23.5736, -0.7830, -0.0881, -2.2398, 2.7050, -1.5244, BeH2 - * 10.1248, 24.8268, -0.3784, 0.5561, -0.7324, 1.7508, -1.6977, Si2N - * 9.3132, 22.5681, -0.7730, 3.2979, -6.3686, 5.5210, -0.9987, CaCl2 - * 18.8913, 37.0212, -0.3881, 1.7934, -7.5472, 14.9782,-11.0505, NaBO2 - * 0.0000, 19.8338,-46.6804,-50.9308,-35.9059,-13.5611,-23.8103, C3H - * 15.5315, 26.0301, -0.1824, 0.0109, -0.3944, 0.5184, -0.0882, OBF - * 11.9993, 26.2368, -0.1708, 0.2491, 0.4220, -2.2962, 2.2409, CS2 - * 8.9381, 23.5703, -0.6263, 1.0060, -4.3983, 7.4665, -4.8955, LiOH - * 1.5500, 11.3681, -0.1946, -0.0669, -2.3347, 5.3477, -4.0343, Al2 - * 4.8400, 11.3090, -0.5602, 0.5886, -3.9705, 7.3873, -5.2571, LiCl - * 11.3225, 25.4462, -1.0487, 1.8142, -1.5110, 0.4282, -0.0240, TiOCl - * 23.3326, 62.7915, -1.3095, -1.6903, -0.9624, -1.6171, 2.5521, C2H4 - * 7.4689, 23.8059, -0.5629, 0.0019, -0.3896, -0.7781, 0.3890, CHCl - * 6.6900, 14.8883, 5.3193, 8.9551, 3.7271, 5.1452, 1.0391, TiCl - * 19.2284, 37.1933, 0.1308, -0.0614, -0.9981, 2.9770, -2.1833, AlOF2 - * 18.9713, 36.8674, -0.8338, 3.8816,-11.3916, 16.8414, -9.6911, KBO2 - * 11.2271, 25.9412, 0.1074, -0.8813, -0.2594, 4.4112, -4.4861, Si2C - * 9.2183, 24.5270, -0.6453, -1.0757, -0.7155, 2.2944, -1.4513, CHF - * 0.0000, 11.8175,-29.4442,-30.6402,-22.9279,-13.1209, -8.8023, BO- - * 10.9760, 27.6834, 5.5082, 6.6402, 5.5692, 2.7324, 1.9375, AlO2 - * 18.0802, 47.0050, -2.3587, 2.3466, -2.2753, 8.4432,-11.3032, BaO2H2 - * 12.8526, 25.8889, -1.0260, 1.8361, -1.5017, 0.3478, 0.0486, OTiF - * 6.5000, 20.6745, -7.9942, -5.7057, -2.6759, -6.1649, 1.2656, CS- - * 21.5636, 39.0495, -0.1190, 0.7088, -1.5184, 0.4914, 0.9277, C2N2 - * 17.5958, 46.9386, -1.3295, 3.5725, -8.4710, 7.5694, -1.8456, SrO2H2 - * 12.2076, 25.3442, -0.0379, -0.1189, -0.8276, 1.3188, -0.6986, ClCN - * 10.6135, 23.6489, -0.5207, 0.0519, -0.6538, 1.9149, -1.5058, AlClF - * 12.5010, 24.1386, -0.8692, 4.1888,-11.7377, 17.1662, -9.8522, KCN - * 8.8688, 23.5425, -0.5528, 0.0031, -0.7346, 2.3344, -1.9878, AlCl2 - * 9.6070, 22.2204, -2.5275, 2.8555, -1.4987, 7.7865,-11.3039, BaCl2 - * 12.3143, 24.3964, -0.4940, 0.0699, -0.5475, 1.6261, -1.2695, AlF2 - * 8.1536, 22.9187, -0.1815, 0.6847, -2.4792, 4.3296, -2.7691/ MgCl2 - DATA C04/ - * 0.0000, 17.5598,-16.6727,-14.0707,-13.0780, -5.4193, -4.7856, FeO- - * 20.4537, 49.9913, -0.5362, -0.7176, -1.2169, 1.1206, -0.3773, BO2H2 - * 14.1133, 48.5194, -0.8436, -1.0629, -0.7362, 0.3080, -0.3403, SiH3Cl - * 8.3239, 23.6272, -0.2108, 1.1105, -2.1105, 1.5380, -0.1684, FeCl2 - * 7.3840, 24.8600, -0.1499, -0.1631, 0.1378, 1.6604, -1.9986, Si3 - * 16.1268, 48.9782, -0.8260, -1.0380, -0.6452, -0.1029, 0.1199, SiH3F - * 16.2992, 49.7196, -1.2716, -1.4752, -1.1626, 0.6516, -0.0837, CH3Cl - * 9.1791, 22.1133, -1.4891, 4.1050, -7.6534, 6.6694, -1.5355, SrCl2 - * 11.6845, 23.2600, -1.2039, 3.3661, -6.2828, 5.1661, -0.6547, CaF2 - * 13.7563, 25.2856, -0.4137, 1.0746, -1.1248, 0.2935, 0.3807, TiF2 - * 19.4163, 36.9346, -0.3977, 1.3814, -4.7577, 8.2956, -5.5779, LiBO2 - * 9.5422, 23.6489, -0.6541, 0.7042, -2.5258, 4.5411, -3.0359, MgClF - * 19.3953, 37.4967, -0.4103, 0.6249, -2.5737, 3.7334, -2.0769, BeBO2 - * 16.1988, 37.8077, -0.3545, -0.2428, -0.1731, -1.4896, 1.9844, C2HCl - * 9.9277, 24.6274, -0.5062, 0.9860, -1.3100, 0.8075, -0.0931, TiCl2 - * 19.7168, 40.3256, -0.2533, 0.3731, -0.5863, -0.6939, 0.9337, C4 - * 30.6562, 75.8041, -1.6269, -1.1205, -1.8109, 2.1354, -0.8357, H3BO3 - * 10.7510, 23.8686, -0.6130, 0.7434, -2.6657, 5.0507, -3.5509, MgF2 - * 0.0000, 13.8534,-28.5088,-27.6557,-25.0420, -4.2145,-21.0916, BaClF - * 13.3200, 24.6323, -0.2099, 0.5174, -1.9085, 2.9836, -1.7351, BeF2 - * 16.6788, 38.1093, -0.3632, -0.2642, -0.4287, -0.5573, 0.9863, C2HF - * 9.6498, 23.7877, -0.2606, 0.4816, -1.7048, 2.1226, -0.8176, BeCl2 - * 15.7352, 37.1910, -1.0480, 1.8371, -1.1420, -0.7526, 1.2880, TiOCl2 - * 10.7683, 24.3508, -0.5859, 0.0972, -0.3635, 0.9082, -0.3338, ZrCl2 - * 11.9101, 22.9073, -2.4413, 2.9420, -1.3655, 7.3312,-10.8692, BaF2 - * 12.4073, 25.2586, -0.5256, 0.7548, -2.0655, 2.2598, -0.9944, BeC2 - * 9.9676, 24.0020, -0.4765, 1.0925, -3.6131, 4.2582, -1.8225, Be2O - * 11.3542, 22.8132, -1.4157, 4.1790, -7.3508, 5.5696, -0.4507, SrF2 - * 13.7587, 24.7160, -1.0103, 0.2376, -0.4664, -0.9114, 6.9672, ZrF2 - * 13.0910, 27.6502, 6.5468, 8.2502, 7.3334, 4.1191, 1.2402, FeF2 - * 12.5389, 37.9053, -1.3490, 3.1985, -1.1165, -6.7253, 7.3584, P4 - * 19.0240, 49.7099, -0.5565, -0.7375, -0.2251, -1.1324, 1.2457, SiH2F2 - * 3.2806, 41.7329, 32.0127, 34.5233, 27.1981, 13.3168, 13.4808, H3O+ - * 27.0859, 54.0398, 0.0077, 0.4169, -0.9261, -0.3135, 0.6322, C5 - * 19.7864, 37.9176, -0.7063, 1.7895, -1.5401, 0.9448, -0.6313, TiF3 - * 14.3199, 37.3165, -0.8450, 1.6603, -1.6009, 0.8934, -0.5070, TiCl3 - * 15.5540, 36.5254, -0.7361, 0.8503, -0.3688, 0.0324, 0.0881, ZrCl3 - * 10.6603, 34.6664, -0.4567, 3.2641,-13.6211, 27.6173,-20.7914, Na2Cl2 - * 18.1954, 60.7438, -0.7643, 2.2577,-14.4187, 28.3225,-20.4866, (NaOH)2 - * 28.8149, 64.3940, -0.2174, 1.3367, -6.6368, 8.6309, -4.6284, Be3O3 - * 10.8345, 33.9871, -1.3140, 7.4840,-21.9583, 33.6428,-20.3143, K2Cl2 - * 18.3196, 60.4179, -1.6298, 6.4524,-22.9230, 33.8810,-20.0092, (KOH)2 - * 20.4364, 49.7173, -0.6667, 0.8064, -0.1308, -0.4433, 0.8970, ZrCl4 - * 27.1266, 62.7471, -0.3813, 3.6624,-15.0927, 27.0694,-18.7738, (NaCN)2 - * 27.0557, 51.2712, -0.5271, 0.8930, -0.5666, 1.5292, -1.3568, ZrF4 - * 20.3442, 61.3686, -0.8410, 1.3617, -9.5297, 16.1158,-11.1739, (LiOH)2 - * 1.9300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CrH - * 1.0499, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Li2 - * 2.8020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, B2 - * 1.6060, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000/ F2 - DATA C05/ - * 0.7368, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Na2 - * 0.0790, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Mg2 - * 5.0310, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, P2 - * 2.4740, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Cl2 - * 0.5520, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, K2 - * 2.0430, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Cu2 - * 3.9600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, As2 - * 3.3870, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Se2 - * 3.0880, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Sb2 - * 2.6330, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Te2 - * 1.5395, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, I2 - * 0.4167, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Cs2 - * 2.4456, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, He2+ - * 6.2020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, C2+ - * 8.7076, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, N2+ - * 6.3670, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, O2+ - * 1.2600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Ne2+ - * 4.9500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, P2+ - * 5.1430, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, S2+ - * 2.4286, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LiH - * 1.9730, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BeH - * 3.5390, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BH - * 3.0400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PH - * 1.7708, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, KH - * 2.6020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MnH - * 2.4980, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CoH - * 2.4510, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NiH - * 2.6020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CuH - * 0.8500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ZnH - * 2.8190, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GaH - * 2.6890, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeH - * 2.8020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsH - * 3.2200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SeH - * 3.7560, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HBr - * 1.7480, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, RbH - * 1.6600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SrH - * 2.0600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AgH - * 0.6770, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CdH - * 2.4810, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, InH - * 2.6900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SnH - * 2.4460, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SbH - * 2.7670, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TeH - * 3.0529, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HI - * 1.7790, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CsH - * 1.9500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BaH - * 1.8600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, YbH - * 3.3870, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PtH - * 3.3610, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AuH - * 0.3744, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HgH - * 1.9870, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000/ TlH - DATA C06/ - * 1.5900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PbH - * 2.9000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BiH - * 1.8450, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HeH+ - * 3.1440, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BeH+ - * 4.0849, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CH+ - * 4.4770, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NH+ - * 5.0182, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, OH+ - * 3.4230, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HF+ - * 2.0800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NeH+ - * 1.9390, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MgH+ - * 1.6310, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AlH+ - * 3.2440, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SiH+ - * 3.3790, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PH+ - * 3.5690, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SH+ - * 4.6569, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HCl+ - * 2.2000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ZnH+ - * 3.8920, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HBr+ - * 1.8220, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CdH+ - * 2.1080, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HgH+ - * 5.7110, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CF - * 5.2800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CP - * 4.0770, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CCl - * 6.0800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CSe - * 3.2570, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CBr - * 5.9720, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, RhC - * 6.5010, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, IrC - * 6.2840, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PtC - * 5.3950, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CN+ - * 8.3654, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CO+ - * 3.8770, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BN - * 3.3000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NF - * 3.7780, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AlN - * 6.3600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PN - * 3.4220, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NCl - * 4.9000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TiN - * 5.0310, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsN - * 3.8600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SeN - * 5.8200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ZrN - * 5.3000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NS+ - * 3.4910, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LiO - * 4.4900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BeO - * 2.2420, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, FO - * 2.7580, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NaO - * 6.0670, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PO - * 2.7337, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ClO - * 2.7760, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, KO - * 3.9860, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CaO - * 3.7100, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MnO - * 3.7600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NiO - * 2.9400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000/ CuO - DATA C07/ - * 3.8400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GaO - * 6.8040, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeO - * 4.9740, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsO - * 4.4150, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SeO - * 2.4289, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BrO - * 2.8230, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, RbO - * 4.3800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SrO - * 7.4900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NbO - * 3.5500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, InO - * 5.4300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SnO - * 4.4600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SbO - * 3.8600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TeO - * 2.4500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, IO - * 5.7900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BaO - * 7.1560, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TbO - * 6.8950, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LuO - * 8.2600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HfO - * 8.6560, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TaO - * 7.4200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, WO - * 4.0200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PtO - * 3.8400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PbO - * 3.4600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BiO - * 9.0510, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ThO - * 3.3400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BO+ - * 4.9100, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SiO+ - * 8.2400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PO+ - * 5.3950, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SO+ - * 5.0910, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsO+ - * 7.8490, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TaO+ - * 5.9500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LiF - * 5.9020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BeF - * 7.5500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BF - * 4.9090, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NaF - * 4.7600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MgF - * 4.5620, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PF - * 3.5220, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SF - * 5.0310, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, KF - * 6.1710, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ScF - * 4.5750, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MnF - * 4.4000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NiF - * 4.4200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CuF - * 3.7300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ZnF - * 6.0200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GaF - * 5.3800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeF - * 4.2000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsF - * 3.4700, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SeF - * 2.8600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BrF - * 5.0800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, RbF - * 5.5400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SrF - * 7.0600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000/ YF - DATA C08/ - * 3.5300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AgF - * 3.1200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CdF - * 5.3100, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, InF - * 4.8920, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SnF - * 4.5000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SbF - * 2.7800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, IF - * 5.3210, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CsF - * 5.9800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BaF - * 6.7900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LaF - * 5.5500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HoF - * 5.3300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, YbF - * 4.1600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LuF - * 1.8000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HgF - * 4.5100, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TlF - * 3.6400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PbF - * 0.8650, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LiNa - * 4.4500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsP - * 3.6600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SbP - * 3.2350, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BeS - * 5.7110, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BS - * 4.2890, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PS - * 3.4300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CaS - * 4.9200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ScS - * 3.3900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CrS - * 2.8100, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CuS - * 5.4900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeS - * 3.8900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsS - * 3.8640, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SeS - * 3.4700, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SrS - * 5.4400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, YS - * 4.8000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SnS - * 3.4300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TeS - * 4.3000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BaS - * 5.9020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LaS - * 4.0900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PbS - * 3.2300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BiS - * 3.8420, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BeCl - * 5.3340, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BCl - * 3.2000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MgCl - * 4.2810, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SiCl - * 3.1920, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PCl - * 3.3900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ScCl - * 3.4700, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MnCl - * 3.3800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, FeCl - * 3.8800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CuCl - * 2.3330, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ZnCl - * 4.7600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GaCl - * 4.0100, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeCl - * 4.6000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsCl - * 3.3000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000/ SeCl - DATA C09/ - * 2.2346, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BrCl - * 4.3930, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, RbCl - * 4.2000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SrCl - * 5.3800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, YCl - * 3.2200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AgCl - * 2.1200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CdCl - * 4.4000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, InCl - * 3.5900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SnCl - * 3.6900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SbCl - * 2.1514, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ICl - * 4.5800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CsCl - * 4.5500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BaCl - * 3.8400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, YbCl - * 2.8700, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AuCl - * 0.9150, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HgCl - * 3.8300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TlCl - * 3.0800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PbCl - * 3.2600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AlSe - * 5.5400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SiSe - * 4.9830, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeSe - * 3.8900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, KBr - * 3.9770, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SiTe - * 4.0720, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeTe - * 3.3000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000/ KI -C -C Coefficients for constructing partition functions (and then equilibrium -C constants, perhaps). For diatomic molecules other than H2 and CO, the -C data are from Sauval & Tatum (1984, ApJS, 56, 193). For H2 and CO, the -C data are from Irwin (1987, A&A, 182, 348). For polyatomic molecules, -C the coefficients are from Irwin (1988, A&AS, 74,145). -C Coefficients used to construct the partition function, as follows: -C -C log10(Q) = Sum{i=0,9}{PCOEF(i+1)*log10(THETA)**i} -C Ioniz. pot. - DATA P01/ - * 1.69179, -1.72270, 0.798033, -0.157089, H2 - * -0.535313, 1.75818, -2.63895, 1.35708, H2 - * 0.0, 0.0, 15.42593, H2 - * 3.615300, -1.773848, 0.3516181, 0.08620792, CO - * 0.2911791, -1.141469, 2.513133, -2.886502, CO - * 1.238932, 0.0, 14.01400, CO - * 4.344711818, -3.6343233, 1.415963, 0.01594, H2O - * 0.56542, -1.2583, 0.53796, 3*0.0, 12.62100, H2O - * 3.0929, -1.6778, 0.6743, -0.1874, 0.0000, 5*0.0, 13.01700, OH - * 3.2643, -1.7303, 0.4192, 0.0000, 0.0000, 5*0.0, 15.58100, N2 - * 4.2275, -1.9144, 0.7201, -1.3099, 1.1657, 5*0.0, 11.49000, SiO - * 1.0, 9*0., 10.42200, HS - * 5.117210341, -3.94844146, 1.23193, 0.076156, H2S - * 0.42163, -0.453534, 0.0, 3*0.0, 10.45700, H2S - * 3.0735, -1.8501, 0.9607, -0.3935, 0.0000, 5*0.0, 13.49000, NH - * 3.6908, -1.9801, 0.7704, -0.2247, 0.0000, 5*0.0, 7.91000, SiH - * 3.3586, -2.0656, 0.9624, -0.2239, 0.0000, 5*0.0, 10.64000, CH - * 2.5410, -2.4336, 1.4979, 0.0192, -0.7483, 5*0.0, -1.00000, H2+ - * 4.3073, -1.8255, 0.3765, 0.0000, 0.0000, 5*0.0, 9.26420, NO - * 3.6704, -2.2682, 0.9354, -0.2597, 0.0000, 5*0.0, 7.20000, MgH - * 2.8005, -1.7476, 0.5310, 0.0000, 0.0000, 5*0.0, 12.74400, HCl - * 4.8026, -1.9753, 0.2600, 0.0000, 0.0000, 5*0.0, 10.53000, SiS - * 6.103792598, -4.3938712, 0.662588, 0.3751, AlOH - * 0.38386, -0.2147, 0.0, 3*0.0, -1.00000, AlOH - * 4.819621858, -3.84200734, 1.5386462, 0.784399, NH2 - * -2.34404, 2.50803, -1.13304, 3*0.0, 11.14000, NH2 - * 3.3209, -2.5909, 1.7415, -0.7636, 0.0000, 5*0.0, 5.50000, AlH - * 4.0078, -2.1514, 0.9226, -0.1671, 0.0000, 5*0.0, 13.59800, CN - * 6.01081285, -4.438833, 0.840462, 0.2945, CO2 - * 0.3694, -0.273, 0.0, 3*0.0, 13.77700, CO2 - * 4.7963, -2.1308, 0.5224, 0.0000, 0.0000, 5*0.0, 10.29400, SO -C The line with 5.7765 is from Alard and Hauschildt who artificially increased -C TiO parition function by a factor of 3. Also change in ionization energy -C according to the latest NIST data. - * 5.3051, -2.3739, 0.8940, -0.3641, 0.0000, 5*0.0, 6.81900, TiO - * 5.0796, -2.1967, 0.4101, 0.0000, 0.0000, 5*0.0, 9.35600, S2 - * 4.6265980, -2.5625800, 0.38885943, 0.40219820, FeH - * -0.21386399, 0.027845045, 0.0, 3*0.0, 7.37000, FeH - * 5.884176216, -5.8364867, 1.608417, 1.50876, NH3 - * -0.59607, -0.58961, 0.2459, 3*0.0, -1.00000, NH3 - * 5.434042379, -4.2409874, 0.988745, 0.49464, HCN - * 0.03719, -0.22924, 0.0, 3*0.0, 13.60000, HCN - * 6.298781639, -3.85672804, 0.8551678, 0.321901, HCO - * 0.020274, 0.15254, -0.25298, 3*0.0, 8.12000, HCO - * 4.0636, -2.0779, 0.7660, -0.2111, 0.0000, 5*0.0, 12.06970, O2 - * 1.0, 9*0., 10.39600, CH2 - * 2.4164, -1.6132, 0.6357, -0.1767, 0.0000, 5*0.0, 16.03000, HF - * 1.0, 9*0., -1.00000, H3+ - * 3.8411, -2.3891, 1.3578, -0.6893, 0.0000, 5*0.0, 5.86000, CaH - * 1.0, 9*0., -1.00000, Al2O - * 4.9191, -2.6291, 0.5831, 0.3163, 0.0000, 5*0.0, 9.46000, AlO - * 1.0, 9*0., 9.84000, CH3 - * 1.0, 9*0., 8.80000, SiH2 - * 5.3182, -2.6502, -0.2781, -0.7823, 1.3107, 5*0.0, 8.76000, MgO - * 4.3091, -2.2406, 0.4865, -0.2049, 0.0000, 5*0.0, 11.40000, C2 - * 1.0, 9*0., 9.50000, TiO2 - * 8.457240767, -4.1987868, 0.334575, 0.20744, VO2 - * 0.18226, -0.053465, 0.0, 3*0.0, -1.00000, VO2 - * 3.5453, -2.3457, 0.8557, -0.1685, 0.0000, 5*0.0, 4.70000, NaH - * 5.1115, -2.2303, 0.8001, -0.5192, 0.0000, 5*0.0, 9.40000, AlCl - * 4.5405, -2.1033, 0.6208, -0.2930, 0.0000, 5*0.0, -1.00000, AlF - * 5.0687, -2.2186, 0.9545, -0.4592, 0.0000, 5*0.0, 7.23860, VO - * 4.1646, -1.9348, 0.8034, -1.3669, 1.1561, 5*0.0, 11.33000, CS - * 6.8401894714, -4.338616427, 0.71600166, 0.128126, MgOH - * 0.5978087, -0.8658369, 0.385049, 3*0.0, 7.50000, MgOH - * 1.0, 9*0., 11.90000, PO2 - * 7.1623971155, -4.471282563, 1.1221899, -0.558812, CaOH - * 0.2294, 1.78658, -2.95118, 1.41591, CaOH - * 2*0.0, 5.80000, CaOH - * 1.0, 9*0., 9.82400/ PH2 - DATA P02/ - * 1.0, 9*0., 11.61000, C2H - * 4.8065, -2.2129, 0.9991, -0.5414, 0.0000, 5*0.0, -1.00000, ScO - * 1.0, 9*0., -1.00000, AlO2H - * 5.2461, -2.1319, 0.5340, -0.2309, 0.0000, 5*0.0, -1.00000, AlS - * 5.5642, -2.1947, 0.5065, 0.0000, 0.0000, 5*0.0, 8.90000, FeO - * 5.5270, -2.1311, 0.6523, -0.2533, 0.0000, 5*0.0, 7.85000, CrO - * 1.0, 9*0., 12.61000, CH4 - * 4.8052, -1.9619, 0.3140, 0.0000, 0.0000, 5*0.0, 8.87000, NS - * 1.0, 9*0., 12.34900, SO2 - * 4.6570, -2.3587, 0.8819, -0.1642, 0.0000, 5*0.0, -1.00000, SiN - * 1.0, 9*0., -1.00000, OH- - * 5.3279, -2.4694, 0.2164, -0.2313, 0.0000, 5*0.0, 6.00000, ZrO - * 3.5649, -1.7328, 0.4241, 0.0000, 0.0000, 5*0.0, -1.00000, NO+ - * 8.72011985, -4.247295, 0.2758, 0.20738, ZrO2 - * 0.09406, 0.0, 0.0, 3*0.0, -1.00000, ZrO2 - * 3.9953, -1.8665, 0.5965, -0.1617, 0.0000, 5*0.0, 13.30000, BO - * 1.0, 9*0., -1.00000, SiO2 - * 1.0, 9*0., -1.00000, HBO - * 5.1477, -1.8671, 0.2404, 0.0000, 0.0000, 5*0.0, 9.20000, SiC - * 1.0, 9*0., -1.00000, YO2 - * 5.8948, -2.2183, 0.5928, -0.3106, 0.0000, 5*0.0, 7.10000, TiS - * 1.0, 9*0., -1.00000, HBO2 - * 7.1220464309, -6.966653604, 1.9668235, 0.362597, C2H2 - * 0.608996, -0.920435, 0.271892, 3*0.0, 11.40000, C2H2 - * 1.0, 9*0., 11.18500, OCS - * 1.0, 9*0., -1.00000, ZrO+ - * 1.0, 9*0., -1.00000, NaOH - * 5.7494, -2.3340, 0.8685, -0.5306, 0.0000, 5*0.0, 5.86000, CaCl - * 1.0, 9*0., -1.00000, AlOF - * 4.9515, -2.0866, 0.6565, -0.3082, 0.0000, 5*0.0, 6.00000, YO - * 5.3364, -2.2844, 0.2820, 0.1185, 0.0000, 5*0.0, -1.00000, NaCl - * 1.0, 9*0., -1.00000, C2O - * 1.0, 9*0., 10.79000, CHP - * 1.0, 9*0., -1.00000, HS- - * 1.0, 9*0., -1.00000, H2- - * 1.0, 9*0., 6.00000, TiH - * 1.0, 9*0., 9.86900, PH3 - * 5.0367, -2.1625, 0.4859, -0.1780, 0.0000, 5*0.0, -1.00000, MgS - * 1.0, 9*0., -1.00000, TiO+ - * 1.0, 9*0., -1.00000, LaO2 - * 5.2617, -2.1485, 0.5647, -0.2985, 0.0000, 5*0.0, -1.00000, Si2 - * 1.0, 9*0., -1.00000, SiH4 - * 1.0, 9*0., 9.80000, BH2 - * 1.0, 9*0., -1.00000, AlOCl - * 5.1147, -2.5016, 1.0445, -0.3135, 0.0000, 5*0.0, 4.95000, LaO - * 1.0, 9*0., 12.00000, C2N - * 1.0, 9*0., -1.00000, AlBO2 - * 5.6860, -2.3016, 0.2086, 0.1763, 0.0000, 5*0.0, -1.00000, KCl - * 1.0, 9*0., -1.00000, SiH- - * 5.2010, -2.2653, 0.8941, -0.5384, 0.0000, 5*0.0, -1.00000, CaF - * 1.0, 9*0., -1.00000, CaO2H2 - * 1.0, 9*0., 7.50000/ KOH - DATA P03/ - * 1.0, 9*0., -1.00000, CN- - * 1.0, 9*0., -1.00000, Al2O2 - * 1.0, 9*0., -1.00000, BaOH - * 1.0, 9*0., -1.00000, SrOH - * 1.0, 9*0., -1.00000, BO2 - * 5.0871, -2.0375, 0.4478, -0.1243, 0.0000, 5*0.0, 7.54000, SiF - * 1.0, 9*0., -1.00000, CH- - * 6.618407932, -3.576399, 0.883642, 0.087548, C3 - * 0.04817, -0.16471, 0.0, 3*0.0, -1.00000, C3 - * 1.0, 9*0., -1.00000, C2- - * 1.0, 9*0., -1.00000, MgO2H2 - * 1.0, 9*0., -1.00000, BeOH - * 1.0, 9*0., -1.00000, HBS - * 7.54651307623,-5.075563869, 1.82960795, 0.0983258, SiC2 - * -6.335157, 14.33103, -13.01689, 4.428233, SiC2 - * 2*0.0, 10.20000, SiC2 - * 1.0, 9*0., -1.00000, FeO2H2 - * 1.0, 9*0., -1.00000, CrO2 - * 1.0, 9*0., -1.00000, BeH2O2 - * 1.0, 9*0., -1.00000, BH3 - * 1.0, 9*0., -1.00000, NaCN - * 1.0, 9*0., -1.00000, BeH2 - * 1.0, 9*0., -1.00000, Si2N - * 1.0, 9*0., -1.00000, CaCl2 - * 1.0, 9*0., -1.00000, NaBO2 - * 1.0, 9*0., -1.00000, C3H - * 1.0, 9*0., -1.00000, OBF - * 1.0, 9*0., 10.07300, CS2 - * 1.0, 9*0., -1.00000, LiOH - * 5.5538, -2.3365, 0.5754, -0.2119, 0.0000, 5*0.0, 5.40000, Al2 - * 4.5605, -2.2216, 0.5760, -0.1706, 0.0000, 5*0.0, 9.57000, LiCl - * 1.0, 9*0., -1.00000, TiOCl - * 1.0, 9*0., -1.00000, C2H4 - * 1.0, 9*0., -1.00000, CHCl - * 1.0, 9*0., -1.00000, TiCl - * 1.0, 9*0., -1.00000, AlOF2 - * 1.0, 9*0., -1.00000, KBO2 - * 1.0, 9*0., -1.00000, Si2C - * 1.0, 9*0., 10.06000, CHF - * 1.0, 9*0., -1.00000, BO- - * 1.0, 9*0., -1.00000, AlO2 - * 1.0, 9*0., -1.00000, BaO2H2 - * 1.0, 9*0., -1.00000, OTiF - * 1.0, 9*0., -1.00000, CS- - * 1.0, 9*0., -1.00000, C2N2 - * 1.0, 9*0., -1.00000, SrO2H2 - * 1.0, 9*0., 12.36000, ClCN - * 1.0, 9*0., -1.00000, AlClF - * 1.0, 9*0., -1.00000, KCN - * 1.0, 9*0., -1.00000, AlCl2 - * 1.0, 9*0., -1.00000, BaCl2 - * 1.0, 9*0., -1.00000, AlF2 - * 1.0, 9*0., -1.00000/ MgCl2 - DATA P04/ - * 1.0, 9*0., -1.00000, FeO- - * 1.0, 9*0., -1.00000, BO2H2 - * 1.0, 9*0., -1.00000, SiH3Cl - * 1.0, 9*0., -1.00000, FeCl2 - * 1.0, 9*0., -1.00000, Si3 - * 1.0, 9*0., -1.00000, SiH3F - * 1.0, 9*0., -1.00000, CH3Cl - * 1.0, 9*0., -1.00000, SrCl2 - * 1.0, 9*0., -1.00000, CaF2 - * 1.0, 9*0., -1.00000, TiF2 - * 1.0, 9*0., -1.00000, LiBO2 - * 1.0, 9*0., -1.00000, MgClF - * 1.0, 9*0., -1.00000, BeBO2 - * 1.0, 9*0., -1.00000, C2HCl - * 1.0, 9*0., -1.00000, TiCl2 - * 1.0, 9*0., -1.00000, C4 - * 1.0, 9*0., -1.00000, H3BO3 - * 1.0, 9*0., -1.00000, MgF2 - * 1.0, 9*0., -1.00000, BaClF - * 1.0, 9*0., -1.00000, BeF2 - * 1.0, 9*0., -1.00000, C2HF - * 1.0, 9*0., -1.00000, BeCl2 - * 1.0, 9*0., -1.00000, TiOCl2 - * 1.0, 9*0., -1.00000, ZrCl2 - * 1.0, 9*0., -1.00000, BaF2 - * 1.0, 9*0., -1.00000, BeC2 - * 1.0, 9*0., -1.00000, Be2O - * 1.0, 9*0., -1.00000, SrF2 - * 1.0, 9*0., -1.00000, ZrF2 - * 1.0, 9*0., -1.00000, FeF2 - * 1.0, 9*0., -1.00000, P4 - * 1.0, 9*0., -1.00000, SiH2F2 - * 1.0, 9*0., -1.00000, H3O+ - * 1.0, 9*0., -1.00000, C5 - * 1.0, 9*0., -1.00000, TiF3 - * 1.0, 9*0., -1.00000, TiCl3 - * 1.0, 9*0., -1.00000, ZrCl3 - * 1.0, 9*0., -1.00000, Na2Cl2 - * 1.0, 9*0., -1.00000, Na2O2H2 - * 1.0, 9*0., -1.00000, Be3O3 - * 1.0, 9*0., -1.00000, K2Cl2 - * 1.0, 9*0., -1.00000, K2O2H2 - * 1.0, 9*0., -1.00000, ZrCl4 - * 1.0, 9*0., -1.00000, Na2C2N2 - * 1.0, 9*0., -1.00000, ZrF4 - * 1.0, 9*0., -1.00000, Li2O2H2 - * 1.0, 9*0., 7.33000, CrH - * 1.0, 9*0., -1.00000, Li2 - * 1.0, 9*0., -1.00000, B2 - * 1.0, 9*0., -1.00000/ F2 - DATA P05/ - * 1.0, 9*0., -1.00000, Na2 - * 1.0, 9*0., -1.00000, Mg2 - * 1.0, 9*0., -1.00000, P2 - * 1.0, 9*0., -1.00000, Cl2 - * 1.0, 9*0., -1.00000, K2 - * 1.0, 9*0., -1.00000, Cu2 - * 1.0, 9*0., -1.00000, As2 - * 1.0, 9*0., -1.00000, Se2 - * 1.0, 9*0., -1.00000, Sb2 - * 1.0, 9*0., -1.00000, Te2 - * 1.0, 9*0., -1.00000, I2 - * 1.0, 9*0., -1.00000, Cs2 - * 1.0, 9*0., -1.00000, He2+ - * 1.0, 9*0., -1.00000, C2+ - * 1.0, 9*0., -1.00000, N2+ - * 1.0, 9*0., -1.00000, O2+ - * 1.0, 9*0., -1.00000, Ne2+ - * 1.0, 9*0., -1.00000, P2+ - * 1.0, 9*0., -1.00000, S2+ - * 1.0, 9*0., -1.00000, LiH - * 1.0, 9*0., -1.00000, BeH - * 1.0, 9*0., -1.00000, BH - * 1.0, 9*0., -1.00000, PH - * 1.0, 9*0., -1.00000, KH - * 1.0, 9*0., -1.00000, MnH - * 1.0, 9*0., -1.00000, CoH - * 1.0, 9*0., -1.00000, NiH - * 1.0, 9*0., -1.00000, CuH - * 1.0, 9*0., -1.00000, ZnH - * 1.0, 9*0., -1.00000, GaH - * 1.0, 9*0., -1.00000, GeH - * 1.0, 9*0., -1.00000, AsH - * 1.0, 9*0., -1.00000, SeH - * 1.0, 9*0., -1.00000, HBr - * 1.0, 9*0., -1.00000, RbH - * 1.0, 9*0., -1.00000, SrH - * 1.0, 9*0., -1.00000, AgH - * 1.0, 9*0., -1.00000, CdH - * 1.0, 9*0., -1.00000, InH - * 1.0, 9*0., -1.00000, SnH - * 1.0, 9*0., -1.00000, SbH - * 1.0, 9*0., -1.00000, TeH - * 1.0, 9*0., -1.00000, HI - * 1.0, 9*0., -1.00000, CsH - * 1.0, 9*0., -1.00000, BaH - * 1.0, 9*0., -1.00000, YbH - * 1.0, 9*0., -1.00000, PtH - * 1.0, 9*0., -1.00000, AuH - * 1.0, 9*0., -1.00000, HgH - * 1.0, 9*0., -1.00000/ TlH - DATA P06/ - * 1.0, 9*0., -1.00000, PbH - * 1.0, 9*0., -1.00000, BiH - * 1.0, 9*0., -1.00000, HeH+ - * 1.0, 9*0., -1.00000, BeH+ - * 1.0, 9*0., -1.00000, CH+ - * 1.0, 9*0., -1.00000, NH+ - * 1.0, 9*0., -1.00000, OH+ - * 1.0, 9*0., -1.00000, HF+ - * 1.0, 9*0., -1.00000, NeH+ - * 1.0, 9*0., -1.00000, MgH+ - * 1.0, 9*0., -1.00000, AlH+ - * 1.0, 9*0., -1.00000, SiH+ - * 1.0, 9*0., -1.00000, PH+ - * 1.0, 9*0., -1.00000, SH+ - * 1.0, 9*0., -1.00000, HCl+ - * 1.0, 9*0., -1.00000, ZnH+ - * 1.0, 9*0., -1.00000, HBr+ - * 1.0, 9*0., -1.00000, CdH+ - * 1.0, 9*0., -1.00000, HgH+ - * 1.0, 9*0., -1.00000, CF - * 1.0, 9*0., -1.00000, CP - * 1.0, 9*0., -1.00000, CCl - * 1.0, 9*0., -1.00000, CSe - * 1.0, 9*0., -1.00000, CBr - * 1.0, 9*0., -1.00000, RhC - * 1.0, 9*0., -1.00000, IrC - * 1.0, 9*0., -1.00000, PtC - * 1.0, 9*0., -1.00000, CN+ - * 1.0, 9*0., -1.00000, CO+ - * 1.0, 9*0., -1.00000, BN - * 1.0, 9*0., -1.00000, NF - * 1.0, 9*0., -1.00000, AlN - * 1.0, 9*0., -1.00000, PN - * 1.0, 9*0., -1.00000, NCl - * 1.0, 9*0., -1.00000, TiN - * 1.0, 9*0., -1.00000, AsN - * 1.0, 9*0., -1.00000, SeN - * 1.0, 9*0., -1.00000, ZrN - * 1.0, 9*0., -1.00000, NS+ - * 1.0, 9*0., -1.00000, LiO - * 1.0, 9*0., -1.00000, BeO - * 1.0, 9*0., -1.00000, FO - * 1.0, 9*0., -1.00000, NaO - * 1.0, 9*0., -1.00000, PO - * 1.0, 9*0., -1.00000, ClO - * 1.0, 9*0., -1.00000, KO - * 1.0, 9*0., -1.00000, CaO - * 1.0, 9*0., -1.00000, MnO - * 1.0, 9*0., -1.00000, NiO - * 1.0, 9*0., -1.00000/ CuO - DATA P07/ - * 1.0, 9*0., -1.00000, GaO - * 1.0, 9*0., -1.00000, GeO - * 1.0, 9*0., -1.00000, AsO - * 1.0, 9*0., -1.00000, SeO - * 1.0, 9*0., -1.00000, BrO - * 1.0, 9*0., -1.00000, RbO - * 1.0, 9*0., -1.00000, SrO - * 1.0, 9*0., -1.00000, NbO - * 1.0, 9*0., -1.00000, InO - * 1.0, 9*0., -1.00000, SnO - * 1.0, 9*0., -1.00000, SbO - * 1.0, 9*0., -1.00000, TeO - * 1.0, 9*0., -1.00000, IO - * 1.0, 9*0., -1.00000, BaO - * 1.0, 9*0., -1.00000, TbO - * 1.0, 9*0., -1.00000, LuO - * 1.0, 9*0., -1.00000, HfO - * 1.0, 9*0., -1.00000, TaO - * 1.0, 9*0., -1.00000, WO - * 1.0, 9*0., -1.00000, PtO - * 1.0, 9*0., -1.00000, PbO - * 1.0, 9*0., -1.00000, BiO - * 1.0, 9*0., -1.00000, ThO - * 1.0, 9*0., -1.00000, BO+ - * 1.0, 9*0., -1.00000, SiO+ - * 1.0, 9*0., -1.00000, PO+ - * 1.0, 9*0., -1.00000, SO+ - * 1.0, 9*0., -1.00000, AsO+ - * 1.0, 9*0., -1.00000, TaO+ - * 1.0, 9*0., -1.00000, LiF - * 1.0, 9*0., -1.00000, BeF - * 1.0, 9*0., -1.00000, BF - * 1.0, 9*0., -1.00000, NaF - * 1.0, 9*0., -1.00000, MgF - * 1.0, 9*0., -1.00000, PF - * 1.0, 9*0., -1.00000, SF - * 1.0, 9*0., -1.00000, KF - * 1.0, 9*0., -1.00000, ScF - * 1.0, 9*0., -1.00000, MnF - * 1.0, 9*0., -1.00000, NiF - * 1.0, 9*0., -1.00000, CuF - * 1.0, 9*0., -1.00000, ZnF - * 1.0, 9*0., -1.00000, GaF - * 1.0, 9*0., -1.00000, GeF - * 1.0, 9*0., -1.00000, AsF - * 1.0, 9*0., -1.00000, SeF - * 1.0, 9*0., -1.00000, BrF - * 1.0, 9*0., -1.00000, RbF - * 1.0, 9*0., -1.00000, SrF - * 1.0, 9*0., -1.00000/ YF - DATA P08/ - * 1.0, 9*0., -1.00000, AgF - * 1.0, 9*0., -1.00000, CdF - * 1.0, 9*0., -1.00000, InF - * 1.0, 9*0., -1.00000, SnF - * 1.0, 9*0., -1.00000, SbF - * 1.0, 9*0., -1.00000, IF - * 1.0, 9*0., -1.00000, CsF - * 1.0, 9*0., -1.00000, BaF - * 1.0, 9*0., -1.00000, LaF - * 1.0, 9*0., -1.00000, HoF - * 1.0, 9*0., -1.00000, YbF - * 1.0, 9*0., -1.00000, LuF - * 1.0, 9*0., -1.00000, HgF - * 1.0, 9*0., -1.00000, TlF - * 1.0, 9*0., -1.00000, PbF - * 1.0, 9*0., -1.00000, LiNa - * 1.0, 9*0., -1.00000, AsP - * 1.0, 9*0., -1.00000, SbP - * 1.0, 9*0., -1.00000, BeS - * 1.0, 9*0., -1.00000, BS - * 1.0, 9*0., -1.00000, PS - * 1.0, 9*0., -1.00000, CaS - * 1.0, 9*0., -1.00000, ScS - * 1.0, 9*0., -1.00000, CrS - * 1.0, 9*0., -1.00000, CuS - * 1.0, 9*0., -1.00000, GeS - * 1.0, 9*0., -1.00000, AsS - * 1.0, 9*0., -1.00000, SeS - * 1.0, 9*0., -1.00000, SrS - * 1.0, 9*0., -1.00000, YS - * 1.0, 9*0., -1.00000, SnS - * 1.0, 9*0., -1.00000, TeS - * 1.0, 9*0., -1.00000, BaS - * 1.0, 9*0., -1.00000, LaS - * 1.0, 9*0., -1.00000, PbS - * 1.0, 9*0., -1.00000, BiS - * 1.0, 9*0., -1.00000, BeCl - * 1.0, 9*0., -1.00000, BCl - * 1.0, 9*0., -1.00000, MgCl - * 1.0, 9*0., -1.00000, SiCl - * 1.0, 9*0., -1.00000, PCl - * 1.0, 9*0., -1.00000, ScCl - * 1.0, 9*0., -1.00000, MnCl - * 1.0, 9*0., -1.00000, FeCl - * 1.0, 9*0., -1.00000, CuCl - * 1.0, 9*0., -1.00000, ZnCl - * 1.0, 9*0., -1.00000, GaCl - * 1.0, 9*0., -1.00000, GeCl - * 1.0, 9*0., -1.00000, AsCl - * 1.0, 9*0., -1.00000/ SeCl - DATA P09/ - * 1.0, 9*0., -1.00000, BrCl - * 1.0, 9*0., -1.00000, RbCl - * 1.0, 9*0., -1.00000, SrCl - * 1.0, 9*0., -1.00000, YCl - * 1.0, 9*0., -1.00000, AgCl - * 1.0, 9*0., -1.00000, CdCl - * 1.0, 9*0., -1.00000, InCl - * 1.0, 9*0., -1.00000, SnCl - * 1.0, 9*0., -1.00000, SbCl - * 1.0, 9*0., -1.00000, ICl - * 1.0, 9*0., -1.00000, CsCl - * 1.0, 9*0., -1.00000, BaCl - * 1.0, 9*0., -1.00000, YbCl - * 1.0, 9*0., -1.00000, AuCl - * 1.0, 9*0., -1.00000, HgCl - * 1.0, 9*0., -1.00000, TlCl - * 1.0, 9*0., -1.00000, PbCl - * 1.0, 9*0., -1.00000, AlSe - * 1.0, 9*0., -1.00000, SiSe - * 1.0, 9*0., -1.00000, GeSe - * 1.0, 9*0., -1.00000, KBr - * 1.0, 9*0., -1.00000, SiTe - * 1.0, 9*0., -1.00000, GeTe - * 1.0, 9*0., -1.00000/ KI -C -C -C Try to find the input speicies name (SPNAME) in the list (SPLIST) of -C species for which we have equilibrium constant coefficients. Note that -C the index is stored in a new variable J, rather than using the loop -C variable I, because some optimizers don't save the loop variable after -C normal termination of the loop. -C - DO 1 I=1,MSPEC - J=I - IF(SPLIST(J).EQ.SPNAME) GO TO 2 - 1 CONTINUE -C -C Fall through to here, if requested molecule was not in SPLIST. -C Print a warning, but return anyway. -C - WRITE(*,*) 'MOLCON: Don''t have the equilibrium constant for ', - * 'molecule: "', SPNAME, '"' - EQK =1.D20 - PART=1.D0 - RETURN -C -C Calculate independent variable for polynomial expansions. -C Note that the polynomial expansions in Sauval & Tatum (1984) and Irwin -C (1987,1988) are in terms of log10(5040/T), not log10(5039.7475/T), but -C the more accurate value of 5039.7475 should be used in converting the -C partition function into an equilibrium constant. -C - 2 TLIM=MAX(1250.,T) - TH=5040.D0/TLIM - LOGTH=LOG10(TH) -C -C Construct equilibrium constant from polynomial coefficients and -C dissociation constant. A "+1" term at the end would convert from -C pascals (i.e. N/m/m as in Sauval) to dynes/cm/cm. -C - EQK=COEF(2,J)+LOGTH*(COEF(3,J)+LOGTH*(COEF(4,J)+ - & LOGTH*(COEF(5,J)+LOGTH*(COEF(6,J)+ - & LOGTH*(COEF(7,J)))))) - & -TH*COEF(1,J) - EQK =10.D0**EQK -C -C Just for the reference, the relation between partition functions -C and equilibrium constant: -C -C P(A)*P(B)*... N(A)*N(B)*... -C K(AB...) = ------------- = kT-------------- = -C P(AB...) N(AB...) -C -C 2*pi*kT 3/2 M(A)*M(B)*... 3/2 Q(A)*Q(B)*... -C = kT*(-------) * (-------------) * ------------- * exp(-D(AB)/kT) -C h^2 M(AB...) Q(AB...) -C -C where, K - equilibrium constant, Q - partition functions, M - masses -C P - partial pressures, N - number densities, T - temperature, -C D - complete dissociation energy, h - plank constant. Remember -C to use masses in grams (1 amu = 1.660540E-24 g) and energy in -C ergs (1 eV = 1.60219E-12 ergs). Also, k = 1.38065E-16 erg/K, -C h = 6.626076E-27 erg s, and pi = 3.1415926536. -C -C Construct partition function from polynomial coefficients. -C - PART=PCOEF(NPCOEF-1,J) - DO 3 I=NPCOEF-2,1,-1 - PART=LOGTH*PART+PCOEF(I,J) - 3 CONTINUE -C -C Copy ionization potential -C - PION=PCOEF(NPCOEF,J) -C -C Calculate equilibrium constant (EQK) from partition function, dissociation -C constant, and other information passed into subroutine. The constants used -C are: 79.733501 = 1.5*log10(2*pi/h/h) [in cgs units] and -C -15.859914 = alog10(k) [in cgs units]. -C 5039.7475 = alog10(e)*k*(eV/erg) -C -c EQK_ST=(NTOT-1)*(79.733501D0+2.5D0*(LOG10(TLIM)-15.859914D0))+ -c & 1.5D0*RATIOM+QPRD-PART-COEF(1,J)*5039.7475D0/TLIM -C -C Convert equilibrium constant and partition function from logarithms. -C - PART=10.D0**PART -C -C Check if there is relevant data in Paul Barklem's tables -C - CALL KP_Q_SPLN(SPNAME,T,Qm_spln,Kp_spln,BARKLEM) - IF(BARKLEM) THEN - EQK =Kp_spln-COEF(1,J)*5040.D0/T - EQK =10.D0**EQK - PART=10.D0**Qm_spln - ENDIF - if(spname.eq.'H3O+') then - EQK_ST=(NTOT-1)*(79.733501D0+2.5D0*(LOG10(T)-15.859914D0))+ - & 1.5D0*RATIOM+QPRD-PART-COEF(1,J)*5039.7475D0/T - EQK=10.D0**EQK_ST - endif -c -c Don't use EQK_ST based on partition function - use direct fit to EQK. -c -c EQK=EQK_ST -C -C Done. -C - RETURN - END -C---------------------- Start of Barklem subroutines ------------------------ -C----------------------- End of Berklem subroutines ------------------------ - SUBROUTINE SPL_INIT(X,Y,Y2,U,N) -C -C Computes second derivative approximations for cubic spline interpolation -C - IMPLICIT NONE - INTEGER N - REAL*8 X(N),Y(N),Y2(N),U(N) - INTEGER I - REAL*8 SIG,P,YY1,YY2,YY3 -C -C Natural lower boundary condition -C - Y2(1)=0.D0 - U(1)=0.D0 - DO 1 I=2,N-1 - SIG=(X(I)-X(I-1))/(X(I+1)-X(I-1)) - P=SIG*Y2(I-1)+2.D0 - Y2(I)=(SIG-1.D0)/P - YY1=Y(I-1) - YY2=Y(I ) - YY3=Y(I+1) - U(I)=(6.D0*((YY3-YY2)/(X(I+1)-X(I))-(YY2-YY1)/ - / (X(I)-X(I-1)))/(X(I+1)-X(I-1))-SIG*U(I-1))/P - 1 CONTINUE -C -C Natural upper boundary condition -C - Y2(N)=0.D0 - DO 2 I=N-1,1,-1 - Y2(I)=Y2(I)*Y2(I+1)+U(I) - 2 CONTINUE -C - RETURN - END - - REAL*8 FUNCTION SPL_INTERP(KLO,KHI,XA,YA,Y2A,N,X) -C -C Performs cubic spline interpolation -C - IMPLICIT NONE - INTEGER KLO,KHI,N - REAL*8 XA(N),YA(N),Y2A(N),X - REAL*8 A,B,H,Y1,Y2 -C - H=XA(KHI)-XA(KLO) - A=(XA(KHI)-X)/H - B=(X-XA(KLO))/H - Y1=YA(KLO) - Y2=YA(KHI) - SPL_INTERP=A*Y1+B*Y2+((A*A-1.D0)*A*Y2A(KLO)+ - + (B*B-1.D0)*B*Y2A(KHI))*(H*H)/6.D0 -C - RETURN - END - - SUBROUTINE XSAHA(IEL,TT,XNELEC,XNATOM,MAXION,POTI,FRCT,MODE) -C -C MODE=1 returns ionization fractions/partition functions -C MODE=2 returns ionization fractions -C MODE=3 returns partition functions -C MODE=4 returns total number of electrons produced -C MODE=5 returns in MAXION(!) the number of ionization stages -C available in XSAHA -C -C ALL OF THE ABOVE IS FOR ALL IONIZATION STAGES UP TO MAXION -C -C Parameters: -C IEL - (input) element atomic number (Hydrogen: 1) -C TT - (input) temperature (Kelvins) -C XNELEC - (input) electron number density (cm^-3) -C XNATOM - (input) particle number density (excluding electrons) (cm^-3) -C MAXION - (input/output) size of the output arrays -C POTI - (output array of MAXION) ionization potential (eV) -C FRCT - (output array of MAXION) results according to MODE -C MODE - (input) see above -C - INTEGER ELESIZ,IONSIZ,IEL - PARAMETER (ELESIZ=100,IONSIZ=6) - DOUBLE PRECISION FFF(IONSIZ),FEXARG,FRCT(MAXION),CF - REAL IP(IONSIZ),PART(IONSIZ),POTLO(IONSIZ),SCALE(4), - * POTI(MAXION),TT - INTEGER LOCZ(ELESIZ+1) - LOGICAL FIRST - - INTEGER SIZ_H ,SIZ_He,SIZ_Li,SIZ_Be,SIZ_B ,SIZ_C ,SIZ_N ,SIZ_O , - 1 SIZ_F ,SIZ_Ne,SIZ_Na,SIZ_Mg,SIZ_Al,SIZ_Si,SIZ_P ,SIZ_S , - 2 SIZ_Cl,SIZ_Ar,SIZ_K ,SIZ_Ca,SIZ_Sc,SIZ_Ti,SIZ_V ,SIZ_Cr, - 3 SIZ_Mn,SIZ_Fe,SIZ_Co,SIZ_Ni,SIZ_Cu,SIZ_Zn,SIZ_Ga,SIZ_Ge, - 4 SIZ_As,SIZ_Se,SIZ_Br,SIZ_Kr,SIZ_Rb,SIZ_Sr,SIZ_Y ,SIZ_Zr, - 5 SIZ_Nb,SIZ_Mo,SIZ_Tc,SIZ_Ru,SIZ_Rh,SIZ_Pd,SIZ_Ag,SIZ_Cd, - 6 SIZ_In,SIZ_Sn,SIZ_Sb,SIZ_Te,SIZ_I ,SIZ_Xe,SIZ_Cs,SIZ_Ba, - 7 SIZ_La,SIZ_Ce,SIZ_Pr,SIZ_Nd,SIZ_Pm,SIZ_Sm,SIZ_Eu,SIZ_Gd, - 8 SIZ_Tb,SIZ_Dy,SIZ_Ho,SIZ_Er,SIZ_Tm,SIZ_Yb,SIZ_Lu,SIZ_Hf, - 9 SIZ_Ta,SIZ_W ,SIZ_Re,SIZ_Os,SIZ_Ir,SIZ_Pt,SIZ_Au,SIZ_Hg, - A SIZ_Tl,SIZ_Pb,SIZ_Bi,SIZ_Po,SIZ_At,SIZ_Rn,SIZ_Fr,SIZ_Ra, - B SIZ_Ac,SIZ_Th,SIZ_Pa,SIZ_U ,SIZ_Np,SIZ_Pu,SIZ_Am,SIZ_Cm, - C SIZ_Bk,SIZ_Cf,SIZ_Es - INTEGER OFF_H ,OFF_He,OFF_Li,OFF_Be,OFF_B ,OFF_C ,OFF_N ,OFF_O , - 1 OFF_F ,OFF_Ne,OFF_Na,OFF_Mg,OFF_Al,OFF_Si,OFF_P ,OFF_S , - 2 OFF_Cl,OFF_Ar,OFF_K ,OFF_Ca,OFF_Sc,OFF_Ti,OFF_V ,OFF_Cr, - 3 OFF_Mn,OFF_Fe,OFF_Co,OFF_Ni,OFF_Cu,OFF_Zn,OFF_Ga,OFF_Ge, - 4 OFF_As,OFF_Se,OFF_Br,OFF_Kr,OFF_Rb,OFF_Sr,OFF_Y ,OFF_Zr, - 5 OFF_Nb,OFF_Mo,OFF_Tc,OFF_Ru,OFF_Rh,OFF_Pd,OFF_Ag,OFF_Cd, - 6 OFF_In,OFF_Sn,OFF_Sb,OFF_Te,OFF_I ,OFF_Xe,OFF_Cs,OFF_Ba, - 7 OFF_La,OFF_Ce,OFF_Pr,OFF_Nd,OFF_Pm,OFF_Sm,OFF_Eu,OFF_Gd, - 8 OFF_Tb,OFF_Dy,OFF_Ho,OFF_Er,OFF_Tm,OFF_Yb,OFF_Lu,OFF_Hf, - 9 OFF_Ta,OFF_W ,OFF_Re,OFF_Os,OFF_Ir,OFF_Pt,OFF_Au,OFF_Hg, - A OFF_Tl,OFF_Pb,OFF_Bi,OFF_Po,OFF_At,OFF_Rn,OFF_Fr,OFF_Ra, - B OFF_Ac,OFF_Th,OFF_Pa,OFF_U ,OFF_Np,OFF_Pu,OFF_Am,OFF_Cm, - C OFF_Bk,OFF_Cf,OFF_Es -C -C In order to add data for another ionization stage to a particular element -C one has to do two things: increase the value of SIZ_ and add the -C data line(s) in the DATA NNN_ -C - PARAMETER (SIZ_H = 2, OFF_H = 1) - INTEGER NNN_H (8*SIZ_H ) - PARAMETER (SIZ_He= 3, OFF_He=OFF_H +SIZ_H ) - INTEGER NNN_He(8*SIZ_He) - PARAMETER (SIZ_Li= 4, OFF_Li=OFF_He+SIZ_He) - INTEGER NNN_Li(8*SIZ_Li) - PARAMETER (SIZ_Be= 4, OFF_Be=OFF_Li+SIZ_Li) - INTEGER NNN_Be(8*SIZ_Be) - PARAMETER (SIZ_B = 4, OFF_B =OFF_Be+SIZ_Be) - INTEGER NNN_B (8*SIZ_B ) - PARAMETER (SIZ_C = 6, OFF_C =OFF_B +SIZ_B ) - INTEGER NNN_C (8*SIZ_C ) - PARAMETER (SIZ_N = 6, OFF_N =OFF_C +SIZ_C ) - INTEGER NNN_N (8*SIZ_N ) - PARAMETER (SIZ_O = 6, OFF_O =OFF_N +SIZ_N ) - INTEGER NNN_O (8*SIZ_O ) - PARAMETER (SIZ_F = 6, OFF_F =OFF_O +SIZ_O ) - INTEGER NNN_F (8*SIZ_F ) - PARAMETER (SIZ_Ne= 6, OFF_Ne=OFF_F +SIZ_F ) - INTEGER NNN_Ne(8*SIZ_Ne) - PARAMETER (SIZ_Na= 6, OFF_Na=OFF_Ne+SIZ_Ne) - INTEGER NNN_Na(8*SIZ_Na) - PARAMETER (SIZ_Mg= 6, OFF_Mg=OFF_Na+SIZ_Na) - INTEGER NNN_Mg(8*SIZ_Mg) - PARAMETER (SIZ_Al= 6, OFF_Al=OFF_Mg+SIZ_Mg) - INTEGER NNN_Al(8*SIZ_Al) - PARAMETER (SIZ_Si= 6, OFF_Si=OFF_Al+SIZ_Al) - INTEGER NNN_Si(8*SIZ_Si) - PARAMETER (SIZ_P = 6, OFF_P =OFF_Si+SIZ_Si) - INTEGER NNN_P (8*SIZ_P ) - PARAMETER (SIZ_S = 6, OFF_S =OFF_P +SIZ_P ) - INTEGER NNN_S (8*SIZ_S ) - PARAMETER (SIZ_Cl= 5, OFF_Cl=OFF_S +SIZ_S ) - INTEGER NNN_Cl(8*SIZ_Cl) - PARAMETER (SIZ_Ar= 5, OFF_Ar=OFF_Cl+SIZ_Cl) - INTEGER NNN_Ar(8*SIZ_Ar) - PARAMETER (SIZ_K = 5, OFF_K =OFF_Ar+SIZ_Ar) - INTEGER NNN_K (8*SIZ_K ) - PARAMETER (SIZ_Ca= 5, OFF_Ca=OFF_K +SIZ_K ) - INTEGER NNN_Ca(8*SIZ_Ca) - PARAMETER (SIZ_Sc= 5, OFF_Sc=OFF_Ca+SIZ_Ca) - INTEGER NNN_Sc(8*SIZ_Sc) - PARAMETER (SIZ_Ti= 5, OFF_Ti=OFF_Sc+SIZ_Sc) - INTEGER NNN_Ti(8*SIZ_Ti) - PARAMETER (SIZ_V = 5, OFF_V =OFF_Ti+SIZ_Ti) - INTEGER NNN_V (8*SIZ_V ) - PARAMETER (SIZ_Cr= 5, OFF_Cr=OFF_V +SIZ_V ) - INTEGER NNN_Cr(8*SIZ_Cr) - PARAMETER (SIZ_Mn= 5, OFF_Mn=OFF_Cr+SIZ_Cr) - INTEGER NNN_Mn(8*SIZ_Mn) - PARAMETER (SIZ_Fe= 5, OFF_Fe=OFF_Mn+SIZ_Mn) - INTEGER NNN_Fe(8*SIZ_Fe) - PARAMETER (SIZ_Co= 5, OFF_Co=OFF_Fe+SIZ_Fe) - INTEGER NNN_Co(8*SIZ_Co) - PARAMETER (SIZ_Ni= 5, OFF_Ni=OFF_Co+SIZ_Co) - INTEGER NNN_Ni(8*SIZ_Ni) - PARAMETER (SIZ_Cu= 3, OFF_Cu=OFF_Ni+SIZ_Ni) - INTEGER NNN_Cu(8*SIZ_Cu) - PARAMETER (SIZ_Zn= 3, OFF_Zn=OFF_Cu+SIZ_Cu) - INTEGER NNN_Zn(8*SIZ_Zn) - PARAMETER (SIZ_Ga= 3, OFF_Ga=OFF_Zn+SIZ_Zn) - INTEGER NNN_Ga(8*SIZ_Ga) - PARAMETER (SIZ_Ge= 3, OFF_Ge=OFF_Ga+SIZ_Ga) - INTEGER NNN_Ge(8*SIZ_Ge) - PARAMETER (SIZ_As= 3, OFF_As=OFF_Ge+SIZ_Ge) - INTEGER NNN_As(8*SIZ_As) - PARAMETER (SIZ_Se= 3, OFF_Se=OFF_As+SIZ_As) - INTEGER NNN_Se(8*SIZ_Se) - PARAMETER (SIZ_Br= 3, OFF_Br=OFF_Se+SIZ_Se) - INTEGER NNN_Br(8*SIZ_Br) - PARAMETER (SIZ_Kr= 3, OFF_Kr=OFF_Br+SIZ_Br) - INTEGER NNN_Kr(8*SIZ_Kr) - PARAMETER (SIZ_Rb= 3, OFF_Rb=OFF_Kr+SIZ_Kr) - INTEGER NNN_Rb(8*SIZ_Rb) - PARAMETER (SIZ_Sr= 3, OFF_Sr=OFF_Rb+SIZ_Rb) - INTEGER NNN_Sr(8*SIZ_Sr) - PARAMETER (SIZ_Y = 3, OFF_Y =OFF_Sr+SIZ_Sr) - INTEGER NNN_Y (8*SIZ_Y ) - PARAMETER (SIZ_Zr= 3, OFF_Zr=OFF_Y +SIZ_Y ) - INTEGER NNN_Zr(8*SIZ_Zr) - PARAMETER (SIZ_Nb= 3, OFF_Nb=OFF_Zr+SIZ_Zr) - INTEGER NNN_Nb(8*SIZ_Nb) - PARAMETER (SIZ_Mo= 3, OFF_Mo=OFF_Nb+SIZ_Nb) - INTEGER NNN_Mo(8*SIZ_Mo) - PARAMETER (SIZ_Tc= 3, OFF_Tc=OFF_Mo+SIZ_Mo) - INTEGER NNN_Tc(8*SIZ_Tc) - PARAMETER (SIZ_Ru= 3, OFF_Ru=OFF_Tc+SIZ_Tc) - INTEGER NNN_Ru(8*SIZ_Ru) - PARAMETER (SIZ_Rh= 3, OFF_Rh=OFF_Ru+SIZ_Ru) - INTEGER NNN_Rh(8*SIZ_Rh) - PARAMETER (SIZ_Pd= 3, OFF_Pd=OFF_Rh+SIZ_Rh) - INTEGER NNN_Pd(8*SIZ_Pd) - PARAMETER (SIZ_Ag= 3, OFF_Ag=OFF_Pd+SIZ_Pd) - INTEGER NNN_Ag(8*SIZ_Ag) - PARAMETER (SIZ_Cd= 3, OFF_Cd=OFF_Ag+SIZ_Ag) - INTEGER NNN_Cd(8*SIZ_Cd) - PARAMETER (SIZ_In= 3, OFF_In=OFF_Cd+SIZ_Cd) - INTEGER NNN_In(8*SIZ_In) - PARAMETER (SIZ_Sn= 3, OFF_Sn=OFF_In+SIZ_In) - INTEGER NNN_Sn(8*SIZ_Sn) - PARAMETER (SIZ_Sb= 3, OFF_Sb=OFF_Sn+SIZ_Sn) - INTEGER NNN_Sb(8*SIZ_Sb) - PARAMETER (SIZ_Te= 3, OFF_Te=OFF_Sb+SIZ_Sb) - INTEGER NNN_Te(8*SIZ_Te) - PARAMETER (SIZ_I = 3, OFF_I =OFF_Te+SIZ_Te) - INTEGER NNN_I (8*SIZ_I ) - PARAMETER (SIZ_Xe= 3, OFF_Xe=OFF_I +SIZ_I ) - INTEGER NNN_Xe(8*SIZ_Xe) - PARAMETER (SIZ_Cs= 3, OFF_Cs=OFF_Xe+SIZ_Xe) - INTEGER NNN_Cs(8*SIZ_Cs) - PARAMETER (SIZ_Ba= 3, OFF_Ba=OFF_Cs+SIZ_Cs) - INTEGER NNN_Ba(8*SIZ_Ba) - PARAMETER (SIZ_La= 3, OFF_La=OFF_Ba+SIZ_Ba) - INTEGER NNN_La(8*SIZ_La) - PARAMETER (SIZ_Ce= 4, OFF_Ce=OFF_La+SIZ_La) - INTEGER NNN_Ce(8*SIZ_Ce) - PARAMETER (SIZ_Pr= 4, OFF_Pr=OFF_Ce+SIZ_Ce) - INTEGER NNN_Pr(8*SIZ_Pr) - PARAMETER (SIZ_Nd= 4, OFF_Nd=OFF_Pr+SIZ_Pr) - INTEGER NNN_Nd(8*SIZ_Nd) - PARAMETER (SIZ_Pm= 3, OFF_Pm=OFF_Nd+SIZ_Nd) - INTEGER NNN_Pm(8*SIZ_Pm) - PARAMETER (SIZ_Sm= 3, OFF_Sm=OFF_Pm+SIZ_Pm) - INTEGER NNN_Sm(8*SIZ_Sm) - PARAMETER (SIZ_Eu= 4, OFF_Eu=OFF_Sm+SIZ_Sm) - INTEGER NNN_Eu(8*SIZ_Eu) - PARAMETER (SIZ_Gd= 3, OFF_Gd=OFF_Eu+SIZ_Eu) - INTEGER NNN_Gd(8*SIZ_Gd) - PARAMETER (SIZ_Tb= 3, OFF_Tb=OFF_Gd+SIZ_Gd) - INTEGER NNN_Tb(8*SIZ_Tb) - PARAMETER (SIZ_Dy= 3, OFF_Dy=OFF_Tb+SIZ_Tb) - INTEGER NNN_Dy(8*SIZ_Dy) - PARAMETER (SIZ_Ho= 3, OFF_Ho=OFF_Dy+SIZ_Dy) - INTEGER NNN_Ho(8*SIZ_Ho) - PARAMETER (SIZ_Er= 3, OFF_Er=OFF_Ho+SIZ_Ho) - INTEGER NNN_Er(8*SIZ_Er) - PARAMETER (SIZ_Tm= 3, OFF_Tm=OFF_Er+SIZ_Er) - INTEGER NNN_Tm(8*SIZ_Tm) - PARAMETER (SIZ_Yb= 3, OFF_Yb=OFF_Tm+SIZ_Tm) - INTEGER NNN_Yb(8*SIZ_Yb) - PARAMETER (SIZ_Lu= 3, OFF_Lu=OFF_Yb+SIZ_Yb) - INTEGER NNN_Lu(8*SIZ_Lu) - PARAMETER (SIZ_Hf= 3, OFF_Hf=OFF_Lu+SIZ_Lu) - INTEGER NNN_Hf(8*SIZ_Hf) - PARAMETER (SIZ_Ta= 3, OFF_Ta=OFF_Hf+SIZ_Hf) - INTEGER NNN_Ta(8*SIZ_Ta) - PARAMETER (SIZ_W = 3, OFF_W =OFF_Ta+SIZ_Ta) - INTEGER NNN_W (8*SIZ_W ) - PARAMETER (SIZ_Re= 3, OFF_Re=OFF_W +SIZ_W ) - INTEGER NNN_Re(8*SIZ_Re) - PARAMETER (SIZ_Os= 3, OFF_Os=OFF_Re+SIZ_Re) - INTEGER NNN_Os(8*SIZ_Os) - PARAMETER (SIZ_Ir= 3, OFF_Ir=OFF_Os+SIZ_Os) - INTEGER NNN_Ir(8*SIZ_Ir) - PARAMETER (SIZ_Pt= 3, OFF_Pt=OFF_Ir+SIZ_Ir) - INTEGER NNN_Pt(8*SIZ_Pt) - PARAMETER (SIZ_Au= 3, OFF_Au=OFF_Pt+SIZ_Pt) - INTEGER NNN_Au(8*SIZ_Au) - PARAMETER (SIZ_Hg= 3, OFF_Hg=OFF_Au+SIZ_Au) - INTEGER NNN_Hg(8*SIZ_Hg) - PARAMETER (SIZ_Tl= 3, OFF_Tl=OFF_Hg+SIZ_Hg) - INTEGER NNN_Tl(8*SIZ_Tl) - PARAMETER (SIZ_Pb= 3, OFF_Pb=OFF_Tl+SIZ_Tl) - INTEGER NNN_Pb(8*SIZ_Pb) - PARAMETER (SIZ_Bi= 3, OFF_Bi=OFF_Pb+SIZ_Pb) - INTEGER NNN_Bi(8*SIZ_Bi) - PARAMETER (SIZ_Po= 3, OFF_Po=OFF_Bi+SIZ_Bi) - INTEGER NNN_Po(8*SIZ_Po) - PARAMETER (SIZ_At= 3, OFF_At=OFF_Po+SIZ_Po) - INTEGER NNN_At(8*SIZ_At) - PARAMETER (SIZ_Rn= 3, OFF_Rn=OFF_At+SIZ_At) - INTEGER NNN_Rn(8*SIZ_Rn) - PARAMETER (SIZ_Fr= 3, OFF_Fr=OFF_Rn+SIZ_Rn) - INTEGER NNN_Fr(8*SIZ_Fr) - PARAMETER (SIZ_Ra= 3, OFF_Ra=OFF_Fr+SIZ_Fr) - INTEGER NNN_Ra(8*SIZ_Ra) - PARAMETER (SIZ_Ac= 3, OFF_Ac=OFF_Ra+SIZ_Ra) - INTEGER NNN_Ac(8*SIZ_Ac) - PARAMETER (SIZ_Th= 3, OFF_Th=OFF_Ac+SIZ_Ac) - INTEGER NNN_Th(8*SIZ_Th) - PARAMETER (SIZ_Pa= 3, OFF_Pa=OFF_Th+SIZ_Th) - INTEGER NNN_Pa(8*SIZ_Pa) - PARAMETER (SIZ_U = 3, OFF_U =OFF_Pa+SIZ_Pa) - INTEGER NNN_U (8*SIZ_U ) - PARAMETER (SIZ_Np= 3, OFF_Np=OFF_U +SIZ_U ) - INTEGER NNN_Np(8*SIZ_Np) - PARAMETER (SIZ_Pu= 3, OFF_Pu=OFF_Np+SIZ_Np) - INTEGER NNN_Pu(8*SIZ_Pu) - PARAMETER (SIZ_Am= 3, OFF_Am=OFF_Pu+SIZ_Pu) - INTEGER NNN_Am(8*SIZ_Am) - PARAMETER (SIZ_Cm= 3, OFF_Cm=OFF_Am+SIZ_Am) - INTEGER NNN_Cm(8*SIZ_Cm) - PARAMETER (SIZ_Bk= 3, OFF_Bk=OFF_Cm+SIZ_Cm) - INTEGER NNN_Bk(8*SIZ_Bk) - PARAMETER (SIZ_Cf= 3, OFF_Cf=OFF_Bk+SIZ_Bk) - INTEGER NNN_Cf(8*SIZ_Cf) - PARAMETER (SIZ_Es= 3, OFF_Es=OFF_Cf+SIZ_Cf) - INTEGER NNN_Es(8*SIZ_Es) - - PARAMETER (NTABLE=OFF_Es+SIZ_Es-1) - INTEGER NNNPFN(8,NTABLE) - - EQUIVALENCE (NNNPFN(1,OFF_H ),NNN_H (1)) - EQUIVALENCE (NNNPFN(1,OFF_He),NNN_He(1)) - EQUIVALENCE (NNNPFN(1,OFF_Li),NNN_Li(1)) - EQUIVALENCE (NNNPFN(1,OFF_Be),NNN_Be(1)) - EQUIVALENCE (NNNPFN(1,OFF_B ),NNN_B (1)) - EQUIVALENCE (NNNPFN(1,OFF_C ),NNN_C (1)) - EQUIVALENCE (NNNPFN(1,OFF_N ),NNN_N (1)) - EQUIVALENCE (NNNPFN(1,OFF_O ),NNN_O (1)) - EQUIVALENCE (NNNPFN(1,OFF_F ),NNN_F (1)) - EQUIVALENCE (NNNPFN(1,OFF_Ne),NNN_Ne(1)) - EQUIVALENCE (NNNPFN(1,OFF_Na),NNN_Na(1)) - EQUIVALENCE (NNNPFN(1,OFF_Mg),NNN_Mg(1)) - EQUIVALENCE (NNNPFN(1,OFF_Al),NNN_Al(1)) - EQUIVALENCE (NNNPFN(1,OFF_Si),NNN_Si(1)) - EQUIVALENCE (NNNPFN(1,OFF_P ),NNN_P (1)) - EQUIVALENCE (NNNPFN(1,OFF_S ),NNN_S (1)) - EQUIVALENCE (NNNPFN(1,OFF_Cl),NNN_Cl(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ar),NNN_Ar(1)) - EQUIVALENCE (NNNPFN(1,OFF_K ),NNN_K (1)) - EQUIVALENCE (NNNPFN(1,OFF_Ca),NNN_Ca(1)) - EQUIVALENCE (NNNPFN(1,OFF_Sc),NNN_Sc(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ti),NNN_Ti(1)) - EQUIVALENCE (NNNPFN(1,OFF_V ),NNN_V (1)) - EQUIVALENCE (NNNPFN(1,OFF_Cr),NNN_Cr(1)) - EQUIVALENCE (NNNPFN(1,OFF_Mn),NNN_Mn(1)) - EQUIVALENCE (NNNPFN(1,OFF_Fe),NNN_Fe(1)) - EQUIVALENCE (NNNPFN(1,OFF_Co),NNN_Co(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ni),NNN_Ni(1)) - EQUIVALENCE (NNNPFN(1,OFF_Cu),NNN_Cu(1)) - EQUIVALENCE (NNNPFN(1,OFF_Zn),NNN_Zn(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ga),NNN_Ga(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ge),NNN_Ge(1)) - EQUIVALENCE (NNNPFN(1,OFF_As),NNN_As(1)) - EQUIVALENCE (NNNPFN(1,OFF_Se),NNN_Se(1)) - EQUIVALENCE (NNNPFN(1,OFF_Br),NNN_Br(1)) - EQUIVALENCE (NNNPFN(1,OFF_Kr),NNN_Kr(1)) - EQUIVALENCE (NNNPFN(1,OFF_Rb),NNN_Rb(1)) - EQUIVALENCE (NNNPFN(1,OFF_Sr),NNN_Sr(1)) - EQUIVALENCE (NNNPFN(1,OFF_Y ),NNN_Y (1)) - EQUIVALENCE (NNNPFN(1,OFF_Zr),NNN_Zr(1)) - EQUIVALENCE (NNNPFN(1,OFF_Nb),NNN_Nb(1)) - EQUIVALENCE (NNNPFN(1,OFF_Mo),NNN_Mo(1)) - EQUIVALENCE (NNNPFN(1,OFF_Tc),NNN_Tc(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ru),NNN_Ru(1)) - EQUIVALENCE (NNNPFN(1,OFF_Rh),NNN_Rh(1)) - EQUIVALENCE (NNNPFN(1,OFF_Pd),NNN_Pd(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ag),NNN_Ag(1)) - EQUIVALENCE (NNNPFN(1,OFF_Cd),NNN_Cd(1)) - EQUIVALENCE (NNNPFN(1,OFF_In),NNN_In(1)) - EQUIVALENCE (NNNPFN(1,OFF_Sn),NNN_Sn(1)) - EQUIVALENCE (NNNPFN(1,OFF_Sb),NNN_Sb(1)) - EQUIVALENCE (NNNPFN(1,OFF_Te),NNN_Te(1)) - EQUIVALENCE (NNNPFN(1,OFF_I ),NNN_I (1)) - EQUIVALENCE (NNNPFN(1,OFF_Xe),NNN_Xe(1)) - EQUIVALENCE (NNNPFN(1,OFF_Cs),NNN_Cs(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ba),NNN_Ba(1)) - EQUIVALENCE (NNNPFN(1,OFF_La),NNN_La(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ce),NNN_Ce(1)) - EQUIVALENCE (NNNPFN(1,OFF_Pr),NNN_Pr(1)) - EQUIVALENCE (NNNPFN(1,OFF_Nd),NNN_Nd(1)) - EQUIVALENCE (NNNPFN(1,OFF_Pm),NNN_Pm(1)) - EQUIVALENCE (NNNPFN(1,OFF_Sm),NNN_Sm(1)) - EQUIVALENCE (NNNPFN(1,OFF_Eu),NNN_Eu(1)) - EQUIVALENCE (NNNPFN(1,OFF_Gd),NNN_Gd(1)) - EQUIVALENCE (NNNPFN(1,OFF_Tb),NNN_Tb(1)) - EQUIVALENCE (NNNPFN(1,OFF_Dy),NNN_Dy(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ho),NNN_Ho(1)) - EQUIVALENCE (NNNPFN(1,OFF_Er),NNN_Er(1)) - EQUIVALENCE (NNNPFN(1,OFF_Tm),NNN_Tm(1)) - EQUIVALENCE (NNNPFN(1,OFF_Yb),NNN_Yb(1)) - EQUIVALENCE (NNNPFN(1,OFF_Lu),NNN_Lu(1)) - EQUIVALENCE (NNNPFN(1,OFF_Hf),NNN_Hf(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ta),NNN_Ta(1)) - EQUIVALENCE (NNNPFN(1,OFF_W ),NNN_W (1)) - EQUIVALENCE (NNNPFN(1,OFF_Re),NNN_Re(1)) - EQUIVALENCE (NNNPFN(1,OFF_Os),NNN_Os(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ir),NNN_Ir(1)) - EQUIVALENCE (NNNPFN(1,OFF_Pt),NNN_Pt(1)) - EQUIVALENCE (NNNPFN(1,OFF_Au),NNN_Au(1)) - EQUIVALENCE (NNNPFN(1,OFF_Hg),NNN_Hg(1)) - EQUIVALENCE (NNNPFN(1,OFF_Tl),NNN_Tl(1)) - EQUIVALENCE (NNNPFN(1,OFF_Pb),NNN_Pb(1)) - EQUIVALENCE (NNNPFN(1,OFF_Bi),NNN_Bi(1)) - EQUIVALENCE (NNNPFN(1,OFF_Po),NNN_Po(1)) - EQUIVALENCE (NNNPFN(1,OFF_At),NNN_At(1)) - EQUIVALENCE (NNNPFN(1,OFF_Rn),NNN_Rn(1)) - EQUIVALENCE (NNNPFN(1,OFF_Fr),NNN_Fr(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ra),NNN_Ra(1)) - EQUIVALENCE (NNNPFN(1,OFF_Ac),NNN_Ac(1)) - EQUIVALENCE (NNNPFN(1,OFF_Th),NNN_Th(1)) - EQUIVALENCE (NNNPFN(1,OFF_Pa),NNN_Pa(1)) - EQUIVALENCE (NNNPFN(1,OFF_U ),NNN_U (1)) - EQUIVALENCE (NNNPFN(1,OFF_Np),NNN_Np(1)) - EQUIVALENCE (NNNPFN(1,OFF_Pu),NNN_Pu(1)) - EQUIVALENCE (NNNPFN(1,OFF_Am),NNN_Am(1)) - EQUIVALENCE (NNNPFN(1,OFF_Cm),NNN_Cm(1)) - EQUIVALENCE (NNNPFN(1,OFF_Bk),NNN_Bk(1)) - EQUIVALENCE (NNNPFN(1,OFF_Cf),NNN_Cf(1)) - EQUIVALENCE (NNNPFN(1,OFF_Es),NNN_Es(1)) - SAVE NNNPFN,LOCZ,SCALE,FIRST,FFF -C ( 1)( 2) ( 3)( 4) ( 5)( 6) ( 7)( 8) ( 9)(10) ( IP ) G Ion REF - DATA NNN_H/ - 1 200020001,200020011,201620881,231228281,378953411, 1359502, 1,00,D+F H 1 - 2 100010001,100010001,100010001,100010001,100010001, 1359500, 1,01/G H 2 - DATA NNN_He/ - 1 100010001,100010011,102111241,145022061,363059451, 2458104, 2,00,D+F He 1 - 2 200020001,200020071,208524971,382669341,128222452, 5440302, 2,01,D+F He 2 - 3 100010001,100010001,100010001,100010001,100010001, 5440300, 2,02/G He 3 - DATA NNN_Li/ - 1 200020011,201220481,212922881,258731081,394251691, 538901, 3,00,D+F Li 1 - 2 100010001,100010201,126225521, 67216512,351165562, 7561907, 3,01,D+F Li 2 - 3 200020001,200020211,227936571, 69610342,137217102,12241800, 3,02,D+F Li 3 - 4 100010001,100010001,100010001,100010001,100010001,12241800, 3,03/G Li 4 - DATA NNN_Be/ - 1 100010051,104311441,131615641,190623681,298037691, 931900, 4,00,AEL Be 1 - 2 200120231,211422771,249627631,309034911,398545051, 1820600, 4,01,AEL Be 2 - 3 100010001,100010201,126225521, 67216512,351165562,15385000, 4,02,AEL Be 3 - 4 200020001,200020011,201220661,223426161,332644691,21765700, 4,03/AEL Be 4 - DATA NNN_B/ - 1 600060001,600560281,608761991,637466191,693973361, 829500, 5,00,AEL B 1 - 2 100310831,132016901,214226411,315736741,419147071, 2514900, 5,01,AEL B 2 - 3 200721061,233526401,297533311,369040481,440747651, 3792000, 5,02,AEL B 3 - 4 100010001,100010001,100010001,100010001,100010001,25929800, 5,03/G B 4 - DATA NNN_C/ - 1 893292271, 96110042,105311262,126315202,196126432, 1125508, 6,00,D+F C 1 - 2 595060251,620865751,713280191, 95712292,167623542, 2437501, 6,01,D+F C 2 - 3 105513201,180324851,341851341, 88416332,296550722, 4787101, 6,02,D+F C 3 - 4 204922771,262630421,350941931,494556971,644872001, 6447600, 6,03,D+F C 4 - 5 100010001,100010001,100010001,100010001,100010001,39207700, 6,04,G C 5 - 6 200020001,200020001,200020001,200020001,200020001,48998100, 6,05/G C 6 - DATA NNN_N/ - 1 403141851,457051681,594071181, 92913362,203331152, 1452915, 7,00,D+F N 1 - 2 919899541,107211512,124914302,182526232,403762662, 2959202, 7,01,D+F N 2 - 3 596862721,684177081, 88110342,128317062,239334312, 4742501, 7,02,D+F N 3 - 4 112816481,240733751,462068491,116419932,283736822, 7744900, 7,03,D+F N 4 - 5 210124681,293634211,391145791,539862151,703178471, 9786200, 7,04,D+F N 5 - 6 100010001,100010001,100010001,100010001,100010001,55205700, 7,05/G N 6 - DATA NNN_O/ - 1 874789691,924795711, 99410492,115213492,169022242, 1361307, 8,00,D+F O 1 - 2 424151091,622874781, 91312832,221842502, 79914013, 3510711, 8,01,D+F O 2 - 3 95610702,118113032,149619922,329761642,101914173, 5488500, 8,02,D+F O 3 - 4 603567171,775391141,106612482,143716252,181420032, 7739300, 8,03,D+F O 4 - 5 124420321,306943181,606281181,101712232,142916342,11387300, 8,04,D+F O 5 - 6 215026541,323137551,421546491,508255151,594863811,13807900, 8,05/AEL O 6 - DATA NNN_F/ - 1 575958511,589859231,595860671,636470031,815199581, 1741802, 9,00,D+F F 1 - 2 900296401,102610802,113912542,152921152,318348952, 3498003, 9,01,D+F F 2 - 3 469162651,791295541,121419552,402686872,154822203, 6264500, 9,02,D+F F 3 - 4 99511422,129214572,170523002,320140922,498458762, 8713900, 9,03,D+F F 4 - 5 615472711, 87710602,127215002,172919582,218624152,11421300, 9,04,D+F F 5 - 6 135324181,377252001,661580261, 94410852,122613672,15711700, 9,05/AEL F 6 - DATA NNN_Ne/ - 1 100010001,100010051,105313051,210239461, 74013022, 2155808,10,00,D+F Ne 1 - 2 580158751,591759741,642687101,159332652, 64111533, 4106907,10,01,D+F Ne 2 - 3 93510272,110411662,127116062,257647882, 75110223, 6350000,10,02,D+F Ne 3 - 4 529774371, 94611322,135816202,188221442,240626682, 9701900,10,03,D+F Ne 4 - 5 103312152,140616092,181320182,222224262,263128352,12630000,10,04,AEL Ne 5 - 6 629178711, 98311802,136715512,173619202,210422892,15790900,10,05/AEL Ne 6 - DATA NNN_Na/ - 1 200020001,200320211,207322131,253031421,417657451, 513802,11,00,D+F Na 1 - 2 100010001,100010161,119621261, 50711872,246445382, 4728901,11,01,D+F Na 2 - 3 580158751,591860351, 71813142,321968812,106014333, 7165000,11,02,D+F Na 3 - 4 96910772,116012242,130714232,153916552,177118872, 9888000,11,03,D+F Na 4 - 5 601386081,108812932,148916832,187820722,226624612,13836900,11,04,AEL Na 5 - 6 105712442,144616652,189221182,234425702,279630222,17209000,11,05/AEL Na 6 - DATA NNN_Mg/ - 1 100010011,101410621,118414581,204831781,509479731, 764404,12,00,D+F Mg 1 - 2 200120051,202921001,226926901,368457091, 92814872, 1503101,12,01,D+F Mg 2 - 3 100010001,100110611,177455431,176546012, 99718753, 8011905,12,02,D+F Mg 3 - 4 579758751,591459501,600560591,611461681,622362781,10928900,12,03,AEL Mg 4 - 5 100611232,120612752,134214102,147815462,161416822,14122900,12,04,AEL Mg 5 - 6 674896701,121814462,167018942,211723412,256527892,18648900,12,05/AEL Mg 6 - DATA NNN_Al/ - 1 558857701,583558761,593260591,635969541,796790971, 598400,13,00,D+F Al 1 - 2 100310211,110313021,172828201, 55311252,215637942, 1882203,13,01,D+F Al 2 - 3 200320201,208622331,250530971,410251081,611571211, 2844000,13,02,D+F Al 3 - 4 100010001,100210881,207436531,523168101,838999681,11996000,13,03,D+F Al 4 - 5 577758651,591259631,604461351,622563161,640764981,15377000,13,04,AEL Al 5 - 6 103511582,124713242,140014772,155316292,170517812,19042000,13,05/AEL Al 6 - DATA NNN_Si/ - 1 825189211, 95210052,106211532,134317202,237934082, 814913,14,00,D+F Si 1 - 2 563057761,588160311,631768671,791097651,127817282, 1634000,14,01,D+F Si 2 - 3 101110771,126716471,232438081, 71914052,262045302, 3346001,14,02,D+F Si 3 - 4 200720521,217224081,284439171,551370951, 86810262, 4513000,14,03,D+F Si 4 - 5 100010001,100210881,207436531,523168101,838999681,16672900,14,04,FAK Si 5 - 6 575458521,591459851,610063201,672674071,843698661,20510900,14,05/AEL Si 6 - DATA NNN_P/ - 1 402643441,496757481,658274401,833492941,103511532, 1048300,15,00,AEL P 1 - 2 874497931,106011282,119812802,138415142,164717802, 1972000,15,01,AEL P 2 - 3 564058061,604164611,709579551, 90410172,112912422, 3015500,15,02,AEL P 3 - 4 100811411,149720221,280936121,441552181,602168241, 5135400,15,03,AEL P 4 - 5 200420781,227025361,281430911,336936471,392542021, 6500700,15,04,AEL P 5 - 6 100010001,100010001,100010001,100010001,100010001,22041300,15,05/G P 6 - DATA NNN_S/ - 1 822887891,930697831,102610932,121614492,185124742, 1035708,16,00,D+F S 1 - 2 443056011,694982961, 96911522,144218572,227326892, 2339900,16,01,D+F S 2 - 3 91610392,113512242,136416942,233429882,364242962, 3500000,16,02,D+F S 3 - 4 560058861,633871081, 82410062,123314602,168619132, 4728900,16,03,D+F S 4 - 5 104512901,177025421,375163021,122420462,286036742, 7250000,16,04,D+F S 5 - 6 202321571,241428261,358355061, 78310152,124814802, 8802800,16,05/D+F S 6 - DATA NNN_Cl/ - 1 538155931,571657911,598067191, 89013782,227737172, 1300916,17,00,D+F Cl 1 - 2 873396771,104411072,118513532,175525872,406763932, 2379903,17,01,D+F Cl 2 - 3 506569571, 87610522,134421682,439092662,182132573, 3990006,17,02,D+F Cl 3 - 4 95110872,120013232,154921252,345149322,641378942, 5350000,17,03,D+F Cl 4 - 5 558960371,677779341, 95311692,138816082,182720472, 6780000,17,04/D+F Cl 5 - DATA NNN_Ar/ - 1 100010001,100010051,106913911,240147261, 90716112, 1575411,18,00,D+F Ar 1 - 2 550256831,578158781,636585461,151530162, 58010303, 2762007,18,01,D+F Ar 2 - 3 92110362,112412002,133216772,254443722, 76512833, 4090003,18,02,D+F Ar 3 - 4 582082081,103112292,149920212,309750502,720793642, 5978900,18,03,D+F Ar 4 - 5 97111072,123213982,172625622,463976582,106413633, 7500000,18,04/D+F Ar 5 - DATA NNN_K/ - 1 200020011,200720361,211923291,280137141,525575741, 433803,19,00,D+F K 1 - 2 100010001,100110341,135929551, 79119282,405274892, 3180905,19,01,D+F K 2 - 3 554657081,581260301, 73012702,285363872,129023363, 4600005,19,02,D+F K 3 - 4 96010862,118413212,180836632, 90321023,416863253, 6090000,19,03,D+F K 4 - 5 657793361,119515082,195826322,352944302,533162332, 8259900,19,04/D+F K 5 - DATA NNN_Ca/ - 1 100110061,104311741,145919971,294345051, 69010322, 611003,20,00,D+F Ca 1 - 2 205822781,279234761,427553061,688994901,136319772, 1186701,20,01,D+F Ca 2 - 3 100010001,100510821,168744821,130232522, 69012813, 5121003,20,02,D+F Ca 3 - 4 555157161,585662471, 82816862, 42510013,168423663, 6700000,20,03,D+F Ca 4 - 5 99411262,123814062,182930402,484766392, 84310223, 8438900,20,04/D+F Ca 5 - DATA NNN_Sc/ - 1 924696691,105212282,151219062,240530032,368944512, 653900,21,00,AEL Sc 1 - 2 190424662,297634542,391743752,482952832,573761912, 1280000,21,01,AEL Sc 2 - 3 976799291,101110322,105810882,111911502,118112122, 2475000,21,02,AEL Sc 3 - 4 100010001,100510821,168744821,130232522, 69012813, 7390000,21,03,FAK Sc 4 - 5 555157161,585662471, 82816862, 42510013,168423663, 9200000,21,04/FAK Sc 5 - DATA NNN_Ti/ - 1 181021172,260333222,430155582,710089242,110213293, 681900,22,00,D+F Ti 1 - 2 474659872,721284672, 98211413,134515623,177919963, 1356900,22,01,D+F Ti 2 - 3 228327012,308134272,381143862,534563472,734983512, 2747000,22,02,D+F Ti 3 - 4 971498311, 99210032,102610572,108711172,114711782, 4324000,22,03,D+F Ti 4 - 5 100010001,100510821,168744821,130232522, 69012813, 9980000,22,04/FAK Ti 5 - DATA NNN_V/ - 1 272835172,425851532,632278322, 97212013,146817723, 674000,23,00,AEL V 1 - 2 373954132,743597002,121414713,173920143,229225713, 1464900,23,01,AEL V 2 - 3 323142642,519660272,679975352,824789522, 96610363, 2930900,23,02,AEL V 3 - 4 248329302,324234952,373439752,421744582,469949412, 4800000,23,03,AEL V 4 - 5 970698231,990699881,100710152,102410322,104010482, 6500000,23,04/AEL V 5 - DATA NNN_Cr/ - 1 717277611, 92911652,152620872,295141952,550468122, 676400,24,00,D+F Cr 1 - 2 71611552,205635512,558281952,115315823,205625293, 1649000,24,01,D+F Cr 2 - 3 280639822,538369722, 87610823,129115003,170919183, 3095000,24,02,D+F Cr 3 - 4 377150952,616070292,791788382, 97610683,116012523, 5000000,24,03,D+F Cr 4 - 5 264730962,341436462,394042872,463549832,533056782, 7300000,24,04/D+F Cr 5 - DATA NNN_Mn/ - 1 600060321,629270891, 86911302,151020222,267534752, 743100,25,00,AEL Mn 1 - 2 739594821,139921212,309342852,567372412, 97112553, 1563600,25,01,AEL Mn 2 - 3 98417472,265535782,454754842,641973532,828792212, 3369000,25,02,AEL Mn 3 - 4 328847052,586668342,771785912, 94710343,112112093, 5300000,25,03,AEL Mn 4 - 5 422055132,636770792,779285062,921999322,106411363, 7600000,25,04/AEL Mn 5 - DATA NNN_Fe/ - 1 197023222,274433302,416753952,723799822,139419053, 790024,26,00,D+F Fe 1 ! Ion. potential from NIST J. Sugar and C. Corliss, J. Phys. Chem. Ref. Data 14, 1-664 (1985). - 2 409453722,686687452,110213823,174322233,286437043, 1618792,26,01,D+F Fe 2 ! Kurucz - 3 262136422,501167232, 87911303,138916483,190721673, 3065200,26,02,D+F Fe 3 ! Kurucz - 4 98723522,420363072, 87011423,145117913,215925463, 5700000,26,03,AEL Fe 4 - 5 388854482,666275742,846693572,102511143,120312923, 7900000,26,04/D+F Fe 5 - DATA NNN_Co/ - 1 199427202,335740022,474957182,708090462,118315403, 788100,27,00,D+F Co 1 - 2 279739202,490858232,684582472,104713233,159818733, 1704900,27,01,D+F Co 2 - 3 279836622,461857562,720693022,124915873,192522633, 3349000,27,02,D+F Co 3 - 4 262136422,501167232, 87911303,138916483,190821673, 5300000,27,03,FAK Co 4 - 5 98723522,420363072, 87011423,145117913,215925463, 8300000,27,04/FAK Co 5 - DATA NNN_Ni/ - 1 227027622,306233052,356839222,446052912,652382292, 763996,28,00,D+F Ni 1 - 2 108416342,222428472,353944332,577378932,110314303, 1814900,28,01,D+F Ni 2 - 3 198724282,293236452,468362702, 86511123,136016073, 3516000,28,02,D+F Ni 3 - 4 279836622,461857562,720693022,124915873,192522633, 5600000,28,03,FAK Ni 4 - 5 262136422,501167232, 87911303,138916483,190721673, 7900000,28,04/FAK Ni 5 - DATA NNN_Cu/ - 1 201620781,231026761,314737361,450555381,692386911, 772301,29,00,D+F Cu 1 - 2 109415761,247938311, 58910042,190937022, 68311693, 2028903,29,01,D+F Cu 2 - 3 897195961,107212972,165021182,260230862,356940532, 3682900,29,02/D+F Cu 3 - DATA NNN_Zn/ - 1 100010001,100410231,108712611,167124841,388460411, 939102,30,00,D+F Zn 1 - 2 200020021,201620761,223726341,351352061, 80812472, 1796001,30,01,D+F Zn 2 - 3 100610471,122617301,300566361,149924112,332342352, 3970000,30,02/D+F Zn 3 - DATA NNN_Ga/ - 1 403245601,493151431,529654331,559358091,611065171, 600000,31,00,AEL Ga 1 - 2 99710051,104511541,135016501,208226431,321837921, 2050900,31,01,AEL Ga 2 - 3 199820071,204521391,229124761,266028451,302932131, 3070000,31,02/AEL Ga 3 - DATA NNN_Ge/ - 1 502665261,755183501,901496201,102410942,117912812, 787900,32,00,AEL Ge 1 - 2 422848161,512153401,557458941,636270361,794489061, 1593000,32,01,AEL Ge 2 - 3 100010261,114613921,175221251,249828711,324436181, 3421000,32,02/AEL Ge 3 - DATA NNN_As/ - 1 403143241,491856701,649173781,840396751,113013392, 981000,33,00,AEL As 1 - 2 593676641,884697521,105911572,129515012,180322212, 1858700,33,01,AEL As 2 - 3 484470541, 91510972,125614082,157017612,199722912, 2829900,33,02/AEL As 3 - DATA NNN_Se/ - 1 630172361,799686381,919797221,102810942,117712832, 975000,34,00,AEL Se 1 - 2 438055511,691582151, 94510732,121413672,152016732, 2150000,34,01,AEL Se 2 - 3 651982921, 94610382,113212492,139515462,169718482, 3200000,34,02/AEL Se 3 - DATA NNN_Br/ - 1 437347431,498951671,538559501, 74710812,169126672, 1183910,35,00,D+F Br 1 - 2 705183611, 93510092,111614162,222932532,427652992, 2160000,35,01,D+F Br 2 - 3 510869921, 87410312,123116552,236530712,377744832, 3590000,35,02/D+F Br 3 - DATA NNN_Kr/ - 1 100010001,100010051,105012781,198535971, 65911422, 1399507,36,00,D+F Kr 1 - 2 461049811,522254261,609088131,168935052, 68612253, 2455908,36,01,D+F Kr 2 - 3 759990901,101911142,129017782,302856642, 99414333, 3690000,36,02/D+F Kr 3 - DATA NNN_Rb/ - 1 200020011,200720361,211523021,269434141,459163351, 417502,37,00,D+F Rb 1 - 2 100010001,100110321,129524961, 61014202,291753192, 2750004,37,01,D+F Rb 2 - 3 473650891,533156051, 66810932,232950852, 99915303, 4000000,37,02/D+F Rb 3 - DATA NNN_Sr/ - 1 100110041,104111741,146019721,281941411,607785251, 569202,38,00,D+F Sr 1 - 2 202621931,255331271,384347931,624085761,122417632, 1102600,38,01,D+F Sr 2 - 3 100010001,100110321,129524961, 61014202,291753192, 4300000,38,02/FAK Sr 3 - DATA NNN_Y/ - 1 791587851,100012192,155119942,254031782,389946932, 621710,39,00,AEL Y 1 ! From Kurucz - 2 118217102,220827002,319036792,416646512,513256072, 1223000,39,01,AEL Y 2 - 3 92510012,104710862,112311612,120212472,132814282, 2050000,39,02/AEL Y 3 - DATA NNN_Zr/ - 1 141320802,291439702,531170262, 92712273,162521053, 663400,40,00,D+F Zr 1 ! Ion. potential from NIST P.A. Hackett, M.R. Humphries, S.A. Mitchell, and D.M. Rayner, J. Chem. Phys. 85, 3194-3197 (1986) - 2 354454352,724689652,107212643,148517093,193321573, 1312900,40,01,D+F Zr 2 - 3 209727032,324537052,415446282,510255752,604965222, 2298000,40,02/D+F Zr 3 - DATA NNN_Nb/ - 1 256636022,465759302,749693962,116514243,171520333, 687900,41,00,AEL Nb 1 - 2 335157222, 84511463,147718363,221826083,299933893, 1431900,41,01,AEL Nb 2 - 3 223725352,280830972,340937362,406844002,473150632, 2503900,41,02/AEL Nb 3 - DATA NNN_Mo/ - 1 703972941, 82610822,154822682,327244912,571469372, 709250,42,00,D+F Mo 1 ! From Kurucz - 2 69113342,270146932, 71810043,131916543,200323603, 1614900,42,01,NPk Mo 2 ! PFs are calculated using energy levels from Nilsson & Pickering, 2003, Phys. Scr., 67, 223 - 3 267645462,669890262,115514323,173620673,242528083, 2714900,42,02/AEL Mo 3 - DATA NNN_Tc/ - 1 90113722,190525812,348647032,631684102,110714373, 728000,43,00,Pal Tc 1 ! PFs are taken from Palmeri et al. 2007, MNRAS, 374, 63 - 2 132521482,335250142, 72110033,135517843,229929083, 1525900,43,01,Pal Tc 2 ! PFs are taken from Palmeri et al. 2007, MNRAS, 374, 63 - 3 80117462,174618952,189518952,189518952,189518952, 3000000,43,02/Pal Tc 3 ! PFs are taken from Palmeri et al. 2007, MNRAS, 374, 63 - DATA NNN_Ru/ - 1 176824122,318941082,515263202,761790472,106112303, 736400,44,00,AEL Ru 1 - 2 221934642,501968372, 88911173,136316243,189221613, 1675900,44,01,AEL Ru 2 - 3 210622722,241025422,267928262,297731272,327834282, 2846000,44,02/AEL Ru 3 - DATA NNN_Rh/ - 1 148520202,255230902,364942462,489656082,638872352, 746000,45,00,AEL Rh 1 - 2 153421292,288137912,484660322,720187062,101011483, 1807000,45,01,AEL Rh 2 - 3 254537212,492362292,770592182,107312243,137615273, 3104900,45,02/AEL Rh 3 - DATA NNN_Pd/ - 1 115919651,320746011,607576761, 95011642,141817172, 832900,46,00,AEL Pd 1 - 2 755087211,105913442,173122222,282034722,412247732, 1941900,46,01,AEL Pd 2 - 3 180223462,289735212,414247632,538460052,662672472, 3292000,46,02/AEL Pd 3 - DATA NNN_Ag/ - 1 200020001,200220141,206422141,257633021,455164681, 757403,47,00,D+F Ag 1 - 2 100810581,125817401,260641031, 66210072,135316982, 2148000,47,01,D+F Ag 2 - 3 795887491, 97711762,156620252,248329422,340038582, 3481900,47,02/D+F Ag 3 - DATA NNN_Cd/ - 1 100010001,100410241,109212891,176827421,444268771, 899003,48,00,D+F Cd 1 - 2 200020021,201720921,233329881,451475371,127520782, 1690301,48,01,D+F Cd 2 - 3 100310281,114815371,246138311,519265531,791492761, 3747000,48,02/D+F Cd 3 - DATA NNN_In/ - 1 252431921,368440461,433746521,512259221,723389021, 578400,49,00,D+F In 1 - 2 100110071,104611651,146118581,225426511,304734431, 1886000,49,01,D+F In 2 - 3 200120111,205021611,243628031,317035371,390442701, 2802900,49,02/D+F In 3 - DATA NNN_Sn/ - 1 232637101,488058571,669074381,816189091, 97210632, 734200,50,00,AEL Sn 1 - 2 286335941,408144471,479351961,571862901,686274341, 1462700,50,01,AEL Sn 2 - 3 100010251,114013811,175321601,256829751,338337901, 3049000,50,02/AEL Sn 3 - DATA NNN_Sb/ - 1 404043481,494656811,646772781,813490751,101411372, 863900,51,00,AEL Sb 1 - 2 303147981,618472951,827392621,103711702,131214532, 1650000,51,01,AEL Sb 2 - 3 313037601,429347901,536260591,689477591,862494881, 2529900,51,02/AEL Sb 3 - DATA NNN_Te/ - 1 526258801,657372351,784284071,897095741,102711082, 900900,52,00,AEL Te 1 - 2 440855541,686481251, 93810792,125414792,176321132, 1860000,52,01,AEL Te 2 - 3 349054751,699883081, 96611302,134216202,197724212, 2800000,52,02/AEL Te 3 - DATA NNN_I/ - 1 405342041,438645621,475751071,587974491,102214572, 1045404,53,00,D+F I 1 - 2 568567471,773485861, 94510362,112712182,130914002, 1909000,53,01,D+F I 2 - 3 514269581, 86910562,130716652,215327742,351843662, 3200000,53,02/AEL I 3 - DATA NNN_Xe/ - 1 100010001,100010091,109515351,291060661,119621482, 1212716,54,00,D+F Xe 1 - 2 414844131,465649111,538464651, 87112232,158019362, 2120000,54,01,D+F Xe 2 - 3 615475101,867797531,112213462,157618062,203622662, 3209900,54,02/D+F Xe 3 - DATA NNN_Cs/ - 1 200020001,201020501,215623871,283536181,462756261, 389300,55,00,D+F Cs 1 - 2 100010001,100310371,119016501,269146361, 77912412, 2510000,55,01,D+F Cs 2 - 3 424445601,481750061,516953311,549356551,581759791, 3500000,55,02/D+F Cs 3 - DATA NNN_Ba/ - 1 101210791,135119351,282340571,574580391,111015062, 521002,56,00,D+F Ba 1 - 2 262638611,504160621,698579371, 91010692,129115952, 1000000,56,01,D+F Ba 2 - 3 100010001,100310351,118416321,264945521, 76512182, 3700000,56,02/FAK Ba 3 - DATA NNN_La/ - 1 71111992,172323592,312540402,510763182,765791012, 557700,57,00,AEL La 1 - 2 204529582,383647882,582469262,807992692,104911723, 1106000,57,01,AEL La 2 - 3 94712552,148416582,179819212,203621522,227424042, 1917700,57,02/AEL La 3 - DATA NNN_Ce/ - 1 516771922,101415733,230431963,422563713,661579353, 553870,58,00,AEL Ce 1 ! PFs are taken from Palmeri et al. 2000, Phys. Scr., 61, 323 - 2 71918863,305242193,538665523,771988853,100511224, 1085000,58,01,MZH Ce 2 ! PFs are taken from Palmeri et al. 2000, Phys. Scr., 61, 323 - 3 506183092,108612923,146416133,174418603,196520603, 2020000,58,02,CCB Ce 3 ! PFs are taken from Cowley & Barisciano 1994, Obs., 114, 308 - 4 118012722,134214202,152616852,191722342,264131332, 3690600,58,03/RW Ce 4 ! PFs are calculated using energy levels from Reader & Wyart 2009, Phys. Rev. A, 80, 042517 - DATA NNN_Pr/ - 1 146526632,508289352,142720943,287237333,465456163, 547300,59,00,Sne Pr 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html - 2 53615083,324256453, 86012064,159720354,251930474, 1055000,59,01,ISA Pr 2 ! PFs are calculated using energy levels from Mashonkina et al. 2009, A&A, 495, 297 - 3 421093902,165924663,331041793,507660143,700980743, 2162400,59,02,ISA Pr 3 ! PFs are calculated using energy levels from Mashonkina et al. 2009, A&A, 495, 297 - 4 373649462,593368882,785988552, 98810923,119813043, 3900000,59,03/AEL Pr 4 ! PFs are calculated using NIST energy levels - DATA NNN_Nd/ - 1 145623072,410172132,120218793,276138313,505263693, 552500,60,00,Sne Nd 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html - 2 47511303,223037433,559777223,100512564,151817894, 1073000,60,01,ISA Nd 2 ! PFs are calculated using energy levels from Mashonkina et al. 2005, A&A, 441, 309 - 3 432699302,204835193,525971403, 90710984,128314614, 2218000,60,02,ISA Nd 3 ! PFs are calculated using energy levels from Ryabchikova et al. 2006, A&A, 456, 329 - 4 104717683,241529543,339937663,407343323,455447453, 4042000,60,03/Wyt Nd 4 ! PFs are calculated using energy levels from Wyart et al. 2006, J. Phys. B39, L77 - DATA NNN_Pm/ - 1 293029302,339657372, 97415223,219529733,383647633, 558200,61,00,Fiv Pm 1 ! PFs are taken from Fivet at al. 2007, MNRAS, 380, 771 - 2 53611273,274552953, 86912833,176222974,288035004, 1090000,61,01,Fiv Pm 2 ! PFs are taken from Fivet at al. 2007, MNRAS, 380, 771 - 3 49012373,262048233,482348233,519661563,709279783, 2230000,61,02/Fiv Pm 3 ! PFs are taken from Fivet at al. 2007, MNRAS, 380, 771 - DATA NNN_Sm/ - 1 92915672,222431062,444763802, 89612173,159520253, 564370,62,00,AEL Sm 1 - 2 315059662, 97114563,204627093,342541693,490556383, 1106900,62,01,AEL Sm 2 - 3 269037812,520270372, 91111273,133915483,172719093, 2340000,62,02/AEL Sm 3 - DATA NNN_Eu/ - 1 800080571,851699301,127617362,240433032,444958442, 567045,63,00,AEL Eu 1 - 2 125416052,211828182,375549622,644381732,101112213, 1124100,63,01,AEL Eu 2 - 3 82514782, 47913863,315459503, 98114674,204226924, 2492000,63,02,ISA Eu 3 ! PFs are calculated using energy levels from Wyart et al. 2008, A&A, 483, 339 - 4 353543472,487852542,553557522,592460632,617962762, 4265000,63,03/AEL Eu 4 ! PFs are calculated using NIST energy levels - DATA NNN_Gd/ - 1 244232982,441460242, 82611223,149719523,247930643, 615000,64,00,Sne Gd 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html - 2 534793262,139219123,247730843,371043333,495055893, 1209000,64,01,AEL Gd 2 - 3 364145232,514756362,604864112,673870372,732276072, 2063000,64,02/AEL Gd 3 - DATA NNN_Tb/ - 1 546880382,113515623,209227313,347543173,524362333, 586390,65,00,Sne Tb 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html - 2 56510823,163922043,279234353,417550623,615575303, 1151900,65,01,Sne Tb 2 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html - 3 53713323,276551143, 85012894,181224014,304037114, 2191000,65,02/ISA Tb 3 ! PFs are calculated using Wyart & Ryabtsev extended energy levels analysis (Ryabtsev, private communication) - DATA NNN_Dy/ - 1 175219662,262038952,604693902,142320733,288338103, 593890,66,00,Sne Dy 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html - 2 347359162,108619003,300742453,533359923,606555733, 1167000,66,01,Sne Dy 2 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html - 3 320279972,191238513, 66810374,148019834,253331184, 2280000,66,02/ISA Dy 3 ! PFs are calculated using Wyart & Ryabtsev extended energy levels analysis (Ryabtsev, private communication) - DATA NNN_Ho/ - 1 222635002,542276772,100312353,145716713,187020703, 602160,67,00,FAK Ho 1 - 2 321455092,112322203,401966563,102014674,200226144, 1180000,67,01,Bor Ho 2 ! PFs are taken from Bord & Cowley 2002, Sol. Phys., 211, 3 - 3 222635002,542276772,100312353,145716713,187020703, 2284000,67,02/AEL Ho 3 - DATA NNN_Er/ - 1 131715322,213632462,504577482,115416533,226829683, 610780,68,00,Sne Er 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html - 2 282946962, 81713443,201827463,339638403,399938623, 1193000,68,01,Sne Er 2 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html - 3 801281851, 91511592,166126662,472591362,190642503, 2274000,68,02/Irw Er 3 ! PFs are calculated using polynomial approximation from Irwin 1981, ApJS, 45, 621 - DATA NNN_Tm/ - 1 800381111, 87510702,147621462,310343462,585475982, 618436,69,00,AEL Tm 1 - 2 156718872,279244452,678196342,128316243,197823443, 1205000,69,01,AEL Tm 2 - 3 93517192,364666132,103414613,192624193,293334613, 2368000,69,02/AEL Tm 3 - DATA NNN_Yb/ - 1 104410001,100011021,142920191,299545391, 68910342, 625394,70,00,Sne Yb 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html - 2 200120901,270345231, 81714042,223533112,461959862, 1218400,70,01,AEL Yb 2 - 3 100312561,250851931, 91914182,198626022,323638692, 2505000,70,02/AEL Yb 3 - DATA NNN_Lu/ - 1 514664441,759086851, 99211442,133315612,182721252, 542589,71,00,AEL Lu 1 - 2 125924831,438667801, 98714112,199727872,380850742, 1389900,71,01,AEL Lu 2 - 3 323948621,661297271,158626482,426865032, 93712843, 2095960,71,02/AEL Lu 3 - DATA NNN_Hf/ - 1 659294081,128016962,222528952,372047062,585171462, 700000,72,00,AEL Hf 1 - 2 99117882,274638812,520867322, 84410313,123314453, 1489900,72,01,AEL Hf 2 - 3 187427702,343739872,448049452,539358282,625266642, 2329900,72,02/AEL Hf 3 - DATA NNN_Ta/ - 1 65210892,171325762,373552252,705192012,116414343, 787900,73,00,AEL Ta 1 - 2 192837842,600784802,111113823,165419233,218524383, 1620000,73,01,AEL Ta 2 - 3 99117872,274638812,520867312, 84410313,123314453, 2400000,73,02/FAK Ta 3 - DATA NNN_W/ - 1 398981651,130019172,273438022,516168382, 88411163, 797900,74,00,AEL W 1 - 2 131429482,523279952,111414623,183422233,262130233, 1770000,74,01,AEL W 2 - 3 192837842,600784792,111113823,165419233,218524383, 2500000,74,02/FAK W 3 - DATA NNN_Re/ - 1 600963001, 75910412,150121572,301940972,539168952, 787000,75,00,AEL Re 1 - 2 73710852,190731262,464964142, 83810503,127315053, 1660000,75,01,AEL Re 2 - 3 131429482,523279952,111414623,183422233,262130233, 2600000,75,02/FAK Re 3 - DATA NNN_Os/ - 1 110815502,216829732,398752322,672484682,104612673, 850000,76,00,AEL Os 1 - 2 168225972,362046562,566766422,757484612, 93010103, 1700000,76,01,AEL Os 2 - 3 73710852,190731262,464964142, 83810503,127315053, 2700000,76,02/FAK Os 3 - DATA NNN_Ir/ - 1 128117692,236030402,381847322,582671422, 87110533, 896700,77,00,AEL Ir 1 ! IP=8.96702 eV according to NIST - 2 216133402,476163702,811599542,118413753,156417503, 1691000,77,01,VKM Ir 2 ! PFs are calculated from energy levels of van Kleef & Metsch 1978, Physica C95, 251; IP=16.91 eV from Carlson et al. 1970, Atomic Data and Nuclear Data Table, 2, 63 - 3 168225972,362046562,566766422,757484612, 93010103, 2800000,77,02/FAK Ir 3 - DATA NNN_Pt/ - 1 158918512,207523002,254328242,316335762,407246582, 900000,78,00,AEL Pt 1 - 2 98115462,224930742,401150612,623475412, 89910583, 1855900,78,01,AEL Pt 2 - 3 110815502,216829732,398752322,672484682,104612673, 2900000,78,02/FAK Pt 3 - DATA NNN_Au/ - 1 203222611,265731251,364042301,494958601,702084731, 922000,79,00,AEL Au 1 - 2 120521331,357753801, 75310062,130516572,206925452, 2050000,79,01,AEL Au 2 - 3 651780821,108814772,195925252,316338622,460853882, 3000000,79,02/AEL Au 3 - DATA NNN_Hg/ - 1 100010001,100110111,105211851,152122101,341552811, 1043002,80,00,D+F Hg 1 - 2 200320211,210023021,268834231,480472341,111416912, 1875000,80,01,D+F Hg 2 - 3 104012871,186129471,458664151, 82410072,119013732, 3420000,80,02/D+F Hg 3 - DATA NNN_Tl/ - 1 200420711,222424271,265429161,325637371,442853911, 610500,81,00,AEL Tl 1 - 2 100010021,101910801,121414641,189525811,358949721, 2041900,81,01,AEL Tl 2 - 3 200020311,216624611,296337451,489064791, 85711212, 2979900,81,02/AEL Tl 3 - DATA NNN_Pb/ - 1 103411711,147819101,244331781,434862751, 93113762, 741404,82,00,D+F Pb 1 - 2 204122231,248227841,311535621,429153941,651976431, 1502800,82,01,D+F Pb 2 - 3 100210131,106812201,154522671,381665951, 95512512, 3192900,82,02/D+F Pb 3 - DATA NNN_Bi/ - 1 400140351,416944121,474851591,564362181,690477231, 728700,83,00,AEL Bi 1 - 2 106814451,204427341,350744811,586879131,108314772, 1667900,83,01,AEL Bi 2 - 3 205523051,264830231,345439921,469156001,675281671, 2555900,83,02/AEL Bi 3 - DATA NNN_Po/ - 1 500950661,518153561,559058941,628968071,748483501, 843000,84,00,AEL Po 1 - 2 443756241,696282451, 95411012,128615262,182922012, 1900000,84,01,FAK Po 2 - 3 336953201,682481011, 93810882,127915272,184622442, 2700000,84,02/FAK Po 3 - DATA NNN_At/ - 1 402841621,431544771,463148311,520059491,734896851, 930000,85,00,FAK At 1 - 2 576168741,788387631, 96910642,116012552,135014462, 2000000,85,01,FAK At 2 - 3 490265341,812797201,116614322,179622692,285035302, 2900000,85,02/FAK At 3 - DATA NNN_Rn/ - 1 100010001,100010031,102311051,133018071,264539391, 1074500,86,00,AEL Rn 1 - 2 402841621,431544771,463148311,520059491,734996851, 2000000,86,01,FAK Rn 2 - 3 576168741,788387631, 96910642,116012552,135014462, 3000000,86,02/FAK Rn 3 - DATA NNN_Fr/ - 1 200020011,201220591,218124481,296538611,488859141, 400000,87,00,FAK Fr 1 - 2 100010001,100010031,102311051,133018071,264539401, 2200000,87,01,FAK Fr 2 - 3 421645151,477449611,511852711,542455761,572958821, 3300000,87,02/FAK Fr 3 - DATA NNN_Ra/ - 1 104110411,105712431,155420871,293741981,596683361, 527800,88,00,Qui Ra 1 ! PFs are taken from Quinet et al. 2007, A&A, 474, 307 - 2 198321961,258631331,381946231,552565051,754486211, 1015000,88,01,Qui Ra 2 ! PFs are taken from Quinet et al. 2007, A&A, 474, 307 - 3 100010001,100010031,102311051,133018071,264539391, 3400000,88,02/FAK Ra 3 - DATA NNN_Ac/ - 1 441654441,664281721,101912862,163320772,263333182, 517000,89,00,Qui Ac 1 ! PFs are taken from Quinet et al. 2007, A&A, 474, 307 - 2 195142621, 72610952,153420412,261732632,397747612, 1175000,89,01,Qui Ac 2 ! PFs are taken from Quinet et al. 2007, A&A, 474, 307 - 3 723989131,103511752,130814352,155416652,177018682, 2000000,89,02/AEL Ac 3 - DATA NNN_Th/ - 1 63810522,177929162,457168312, 97513353,175722323, 630670,90,00,Sne Th 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html - 2 167142052, 79912843,186125143,322539763,475155383, 1190000,90,01,BWt Th 2 ! PFs are calculated from 508 energy levels of Blaise & Wyart 1992, Energy Levels and Atomic Spectra of Actinides, Paris - 3 491281082,108913303,154717483,193921253,230924903, 1830000,90,02/BWt Th 3 ! PFs are calculated from 175 energy levels of Blaise & Wyart 1992, Energy Levels and Atomic Spectra of Actinides, Paris - DATA NNN_Pa/ - 1 347877992,129318323,240730533,380546863,570368573, 600000,91,00,AEL Pa 1 - 2 347877992,129318323,240730533,380546863,570368573, 1200000,91,01,FAK Pa 2 - 3 347777992,129318323,240730533,380546863,570368573, 2000000,91,02/FAK Pa 3 - DATA NNN_U/ - 1 209530092,450866762, 96613623,186524763,318839893, 619400,92,00,AEL U 1 - 2 51311613,230239873,615986563,112513714,158317444, 1060000,92,01,Sne U 2 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html - 3 211130612,456267402, 94912483,151817063,177417123, 2000000,92,02/Irw U 3 ! PFs are calculated using polynomial approximation from Irwin 1981, ApJS, 45, 621 - DATA NNN_Np/ - 1 209530092,450866762, 96613623,186524763,318839893, 600000,93,00,FAK Np 1 - 2 209530092,450866762, 96613623,186524763,318839893, 1200000,93,01,FAK Np 2 - 3 209530092,450866762, 96613623,186524763,318839893, 2000000,93,02/FAK Np 3 - DATA NNN_Pu/ - 1 209530092,450866762, 96613623,186524763,318839893, 600000,94,00,FAK Pu 1 - 2 209530092,450866762, 96613623,186524763,318839893, 1200000,94,01,FAK Pu 2 - 3 209530092,450866762, 96613623,186524763,318839893, 2000000,94,02/FAK Pu 3 - DATA NNN_Am/ - 1 209530092,450866762, 96613623,186524763,318839893, 600000,95,00,FAK Am 1 - 2 209530092,450866762, 96613623,186524763,318839893, 1200000,95,01,FAK Am 2 - 3 209530092,450866762, 96613623,186524763,318839893, 2000000,95,02/FAK Am 3 - DATA NNN_Cm/ - 1 209530092,450866762, 96613623,186524763,318839893, 600000,96,00,FAK Cm 1 - 2 209530092,450866762, 96613623,186524763,318839893, 1200000,96,01,FAK Cm 2 - 3 209530092,450866762, 96613623,186524763,318839893, 2000000,96,02/FAK Cm 3 - DATA NNN_Bk/ - 1 209530092,450866762, 96613623,186524763,318839893, 600000,97,00,FAK Bk 1 - 2 209530092,450866762, 96613623,186524763,318839893, 1200000,97,01,FAK Bk 2 - 3 209530092,450866762, 96613623,186524763,318839893, 2000000,97,02/FAK Bk 3 - DATA NNN_Cf/ - 1 209530092,450866762, 96613623,186524763,318839893, 600000,98,00,FAK Cf 1 - 2 209530092,450866762, 96613623,186524763,318839893, 1200000,98,01,FAK Cf 2 - 3 209530092,450866762, 96613623,186524763,318839893, 2000000,98,02/FAK Cf 3 - DATA NNN_Es/ - 1 209530092,450866762, 96613623,186524763,318839893, 600000,99,00,FAK Es 1 - 2 209530092,450866762, 96613623,186524763,318839893, 1200000,99,01,FAK Es 2 - 3 209530092,450866762, 96613623,186524763,318839893, 2000000,99,02/FAK Es 3 - DATA SCALE/0.001,0.01,0.1,1.0/,FIRST/.TRUE./ -C -C First time XSAHA is called find the starting locations for each element -C - IF(FIRST) THEN - FIRST=.FALSE. - IZ=0 - DO 1 N=1,NTABLE - IF(NNNPFN(7,N).NE.IZ.AND.IZ.LE.ELESIZ) THEN - IZ=NNNPFN(7,N) - LOCZ(IZ)=N - ENDIF - 1 CONTINUE - LOCZ(IZ+1)=NTABLE+1 - ENDIF -C -C Find starting row in the partition table and the number of ionization -C stages available for a given element IEL -C - N=LOCZ(IEL) - NIONS=LOCZ(IEL+1)-N -C -C For MODE=5 return the number of ionizations available for IEL -C - IF(MODE.EQ.5) THEN - MAXION=NIONS - RETURN - ENDIF -C -C Compute T and kT in eV -C - TTKEV=8.6171E-5*TT - TV=TTKEV - TTK=1.38065E-16*TT -C -C Lowering of the ionization potential in Volts for unit Zeff -C - CHARGE=2.*XNELEC - EXCESS=XNELEC-XNATOM -C -C Special allowance for doubly ionized Helium -C - IF(EXCESS.GT.0.) CHARGE=CHARGE-EXCESS+4.*(2.*EXCESS) -C -C Original code: -C DEBYE=SQRT(TTK/(2.8965E-18*CHARGE)) -C POTLOW=MIN(1.,1.44E-7/DEBYE) -C -C Compute the inverse of Debye radius to avoid division by zero at low temperatures -C - DEBYE=SQRT(2.8965E-18*CHARGE/TTK) - POTLOW=MIN(1.,1.44E-7*DEBYE) -C -C Solve the Saha equation -C - NION2=NIONS - N=N-1 - DO 2 IONN=1,NION2 - Z=IONN - POTLO(IONN)=POTLOW*Z - N=N+1 - NNN100=NNNPFN(6,N)/100 - IP(IONN)=FLOAT(NNN100)/1000. - G=NNNPFN(6,N)-NNN100*100 - IF(N.EQ.1) THEN - PART(1)=2. - PART(1)=PART(1)+8.*EXP(-10.196/TV)+18.*EXP(-12.084/TV)+32.* - * EXP(-12.745/TV)+50.*EXP(-13.051/TV)+72.*EXP(-13.217/TV) - D1=13.595/6.5/6.5/TV - D2=POTLO(1)/TV - ELSE - T2000=IP(IONN)*2000./11. - IT=MAX(1,MIN(9,INT(TT/T2000-.5))) - DT=TT/T2000-FLOAT(IT)-.5 - PMIN=1. - I=(IT+1)/2 - K1=NNNPFN(I,N)/100000 - K2=NNNPFN(I,N)-K1*100000 - K3=K2/10 - KSCALE=K2-K3*10 - IF(MOD(IT,2).EQ.0) THEN - P1=K3*SCALE(KSCALE) - K1=NNNPFN(I+1,N)/100000 - KSCALE=MOD(NNNPFN(I+1,N),10) - P2=K1*SCALE(KSCALE) - ELSE - P1=K1*SCALE(KSCALE) - P2=K3*SCALE(KSCALE) - IF(DT.LT.0.AND.KSCALE.LE.1) KP1=P1 - IF(DT.LT.0.AND.KSCALE.LE.1.AND.KP1.EQ.INT(P2+.5)) PMIN=KP1 - END IF - PART(IONN)=MAX(PMIN,P1+(P2-P1)*DT) - IF(G.EQ.0.0.OR.POTLO(IONN).LT.0.1.OR.TT.LT.T2000*4.0) GO TO 2 - IF(TT.GT.(T2000*11.)) TV=(T2000*11.)*8.6171E-5 - D1=0.1/TV - END IF - D2=POTLO(IONN)/TV - PART(IONN)=PART(IONN)+G*EXP(-IP(IONN)/TV)* - * (SQRT(13.595*Z*Z/TV/D2)**3* - * (1./3.+(1.-(.5+(1./18.+D2/120.)*D2)*D2)*D2)- - - SQRT(13.595*Z*Z/TV/D1)**3* - * (1./3.+(1.-(.5+(1./18.+D1/120.)*D1)*D1)*D1)) - 2 CONTINUE -C - IF(MODE.NE.3) THEN - CF=2.*2.4148D15*TT*SQRT(TT)/XNELEC - FFF(1)=1. - DO 3 IONN=2,NION2 -C -C IF is to avoid annoying floating point underflows -C - FEXARG=(IP(IONN-1)-POTLO(IONN-1))/TV - FFF(IONN)=CF*PART(IONN)/PART(IONN-1)*EXP(-FEXARG) - 3 CONTINUE - DO 4 IONN=NION2,2,-1 - FFF(1)=1.+FFF(IONN)*FFF(1) - 4 CONTINUE - FFF(1)=1./FFF(1) - DO 5 IONN=2,NION2 - FFF(IONN)=FFF(IONN-1)*FFF(IONN) - 5 CONTINUE - DO 6 IONN=1,MAXION - FRCT(IONN)=1. - 6 CONTINUE - ELSE - DO 7 IONN=1,MAXION - FRCT(IONN)=0. - 7 CONTINUE - END IF -C -C Formulate the answer according to MODE -C - NIONS=MIN(MAXION,NION2) - IF(MODE.EQ.1) THEN - FRCT(1)=FFF(1)/PART(1) - POTI(1)=IP(1) - IF(NIONS.GT.1) THEN - DO 8 IONN=2,NIONS - POTI(IONN)=IP(IONN) - FRCT(IONN)=FFF(IONN)/PART(IONN) - 8 CONTINUE - END IF - ELSE IF(MODE.EQ.2) THEN - FRCT(1)=FFF(1) - POTI(1)=IP(1) - IF(NIONS.GT.1) THEN - DO 9 IONN=2,NIONS - POTI(IONN)=IP(IONN) - FRCT(IONN)=FFF(IONN) - 9 CONTINUE - END IF - ELSE IF(MODE.EQ.3) THEN - FRCT(1)=PART(1) - POTI(1)=IP(1) - IF(NIONS.GT.1) THEN - DO 10 IONN=2,NIONS - POTI(IONN)=IP(IONN) - FRCT(IONN)=PART(IONN) - 10 CONTINUE - END IF - ELSE IF(MODE.EQ.4) THEN - FRCT(1)=0 - POTI(1)=IP(1) - IF(NIONS.GT.1) THEN - DO 11 IONN=2,NIONS - POTI(IONN)=IP(IONN) - FRCT(1)=FRCT(1)+FFF(IONN)*(IONN-1) - 11 CONTINUE - END IF - END IF -C - RETURN - END +C========================================================================= +C EQCOUNT: Counts the list of species for solving the equation of state by +C merging the default list and species present in the line list. +C +C We assume that only neutral molecules can appear in the line list. +C For atoms, all the ions present in the table of partition functions +C are added to the list. Atomic names are case sensitive, that is the first +C character must be uppercase and for 2 character names the second character +C must be lower case. +C +C Inputs: +C ELEMEN - the names of chemical elements in the periodic table +C SPNAME - the names of the species present in the line lists + continuous +C absorbers +C ION - ionization stage (1 -neutral, 2 - first ion etc.) +C NLINES - the length of the line list, also dimensions of arrays SPNAME, +C ION, SPINDX +C NLIST - if >0 on input, indicates that the default list of species have +C been loaded, otherwise EQLIST loads the default list to SPLIST. +C ELESIZ - Size of all arrays related to atomic list. +C +C Return code 0: OK +C 1: illegal species name +C >1: SPLSIZ is too small +C + integer function eqcount(elemen,spname,ion,nlines,nlist, + * ELESIZ) +c integer function eqcount(elemen,spname,ion,nlines,nlist, +c * environment,ELESIZ) + INCLUDE 'SIZES.EOS' + + integer nlines,nlist,ELESIZ + character*(3) elemen(ELESIZ) + character*2 tmp + character*(SPCHAR) spname(nlines) + character*(SPCHAR) tmplist(SPLSIZ),chname + integer ion(nlines),ionmax,ionmaxx + real a(IONSIZ) +c character*(*) environment + double precision b(IONSIZ) + INCLUDE 'DEFAULT.EOS.current' +c INCLUDE 'DEFAULT.EOS' +C + eqcount=0 + ionmax=0 + ncount=NDEF +c if(environment.eq.'COLD'.or.environment.eq.'cold') then +c do ispec=1,NDEF_cold +c tmplist(ispec)=default_cold(ispec) +c end do +c ionmax=2 +c ncount=NDEF_cold +c else if(environment.eq.'WARM'.or.environment.eq.'warm') then +c do ispec=1,NDEF_warm +c tmplist(ispec)=default_warm(ispec) +c end do +c ncount=NDEF_warm +c else if(environment.eq.'HOT'.or.environment.eq.'hot') then +c do ispec=1,NDEF_hot +c tmplist(ispec)=default_hot(ispec) +c end do +c ncount=NDEF_hot +c else +c do ispec=1,NDEF_cool +c tmplist(ispec)=default_cool(ispec) +c end do +c ncount=NDEF_cool +c end if +C +C Associate each species in SPNAME with an entry in SPLIST. If SPNAME +C contains a new species not in SPLIST, then add that new species at +C the end of SPLIST. +C + if(nlines.gt.0) then + do 6 ilin=1,nlines + call mbuild(spname(ilin),ion(ilin)-1,chname) +c write(*,*) ncount,ilin,ionmax,spname(ilin),chname + do ispec=1,ncount + if(tmplist(ispec).eq.chname) goto 6 + end do +c write(*,*) ncount,ilin,chname,ionmax,spname(ilin),ion(ilin) +c stop +C +C Look for atomic species. Negative ions (e.g. H-) are treated as molecules +C + if((spname(ilin)(2:2).EQ.' '.OR. + * (spname(ilin)(3:3).EQ.' '.AND. + * spname(ilin)(2:2).GE.'a'.AND. + * spname(ilin)(2:2).LE.'z')).AND. + * ion(ilin).GT.0) then + iel=0 + tmp=spname(ilin)(1:2) + do i=1,ELESIZ + if(tmp.eq.elemen(i)(1:2)) then + iel=i + goto 4 + endif + end do + if(iel.lt.1) then + eqcount=1 +c return + write(*,*) 'eqcount: Wrong species: ',spname(ilin) + stop + end if + 4 call XSAHA(iel,1.,1.,1.,ionmaxx,a,b,5) + if(ionmax.gt.0) ionmaxx=ionmax + if(ionmaxx.lt.ion(ilin)) then + write(*,*) ilin,ion(ilin),nlines + write(*,*) 'XSAHA has no partition function for '//chname + stop + endif + tmplist(ncount+1)=elemen(iel)(1:2) + if(ionmaxx.gt.1) then + do i=2,ionmaxx + ncount=ncount+1 + i1=index(tmplist(ncount),' ') + tmplist(ncount+1)=tmplist(ncount)(1:i1-1)//'+' + end do + end if + ncount=ncount+1 + else +C +C Molecules are counted here +C + tmplist(ncount+1)=chname + ncount=ncount+1 + end if + 6 continue + endif +C +C All lines have been processed, add free electrons and return +C + nlist=ncount+1 + eqcount=0 +C + return + end + +C========================================================================= +C EQLIST: Creates the list of species for solving the equation of state by +C merging the default list and species present in the line list. +C +C We assume that only neutral molecules can appear in the line list. +C For atoms, all the ions present in the table of partition functions +C are added to the list. Atomic names are case sensitive, that is the first +C character must be uppercase and for 2 character names the second character +C must be lower case. +C +C Inputs: +C ELEMEN - the names of chemical elements in the periodic table +C SPNAME - the names of the species present in the line lists + continuous +C absorbers +C ION - ionization stage (1 -neutral, 2 - first ion etc.) +C NLINES - the length of the line list, also dimensions of arrays SPNAME, +C ION, SPINDX +C NLIST - if >0 on input, indicates that the default list of species have +C been loaded, otherwise EQLIST loads the default list to SPLIST. +C SPLDIM - maximum length of the compiled lists of species SPLIST (must +C be smaller than SPLSIZ). +C ELESIZ - Size of all arrays related to atomic list. +C +C Outputs: +C SPINDX - index array of size NLINES which upon return holds pointers to +C the complete list of species SPLIST: line L is produced by +C species SPLIST(SPINDEX(L)) +C SPLIST - upon return contains the compiled list of all species (default +C list + species in the line list + continuous absorbers) +C NLIST - the size of the compiled list of species SPLIST +C +C Return code 0: OK +C 1: illegal species name +C 2: SPLDIM is too small) +C 3: Missing ionization stage +C 4: e- is not the last item in the list +C 5: Unreasonable abundances +C +C 2006.12.27 - converted eqlist to a function for compatibility with the SME +C +C + integer*4 function eqlist(abund,elemen,spname,ion,spindx,splist, + & nlines,nlist,SPLDIM,ELESIZ) +c integer*4 function eqlist(abund,elemen,spname,ion,spindx,splist, +c & nlines,nlist,environment,SPLDIM,ELESIZ) + INCLUDE 'SIZES.EOS' + + integer nlines,nlist,SPLDIM,ELESIZ + character*(SPCHAR) spname(nlines),splist(SPLDIM) + character*(3) elemen(ELESIZ) +c character*(*) environment + character*2 tmp + integer ion(nlines),spindx(nlines),ionmax,ionmaxx + dimension abund(ELESIZ) + real a(IONSIZ) + double precision b(IONSIZ) +C +C SPLIST should contain all the major contributors to the electron pressure, +C and all the molecules which significantly affect atomic partial pressures. +C For each call to EQSTAT, the base set of species at the beginning of SPLIST +C are supplemented by any new species that appear in SPNAME. It is common +C for some of the species in the base set (at the beginning of SPNAME) to be +C duplicated in SPNAME. This allows one to get ZETA for these species and is +C not a problem. +C + integer splmax + character*(SPCHAR) chname + INCLUDE 'DEFAULT.EOS.current' +c INCLUDE 'DEFAULT.EOS' +C +C Determine maximum allowed number of species, based on sizes of arrays +C defined locally (using SPLSIZ) and passed by argument (using spldim). +C + splmax=min(SPLSIZ,SPLDIM) +C +C Load base set of species (SPLIST) with default set of species (DEFAULT), +C if passed value of NLIST is 0. Be sure to include "e-" at the end of +C SPLIST. +C + idef=0 + ionmax=0 + if(nlist.eq.0) then +C +C Copy the default list and check if we have enough space first +C + do jdef=1,NDEF + splist(jdef)=default(jdef) + end do + nlist=NDEF +cC +cC Copy the default list and check if we have enough space first +cC +c if(environment.eq.'COLD'.or.environment.eq.'cold') then +c do jdef=1,NDEF_cold +c splist(jdef)=default_cold(jdef) +c end do +c ionmax=2 +c nlist=NDEF_cold+idef +c else if(environment.eq.'WARM'.or.environment.eq.'warm') then +c do jdef=1,NDEF_warm +c splist(jdef)=default_warm(jdef) +c end do +c nlist=NDEF_warm+idef +c else if(environment.eq.'HOT'.or.environment.eq.'hot') then +c do jdef=1,NDEF_hot +c splist(jdef)=default_hot(jdef) +c end do +c nlist=NDEF_hot+idef +c else +c do jdef=1,NDEF_cool +c splist(jdef)=default_cool(jdef) +c end do +c nlist=NDEF_cool +c end if + idef=nlist + if(nlist.ge.splmax) goto 900 +C +C nlines set to -1 indicates that we need to get partial pressures for all atoms +C This mode is meant for use within VALD +C + if(nlines.eq.-1) then +c +c Add all atoms first (the call to XSAHA is dummy, +C just to get the number of ions available in the table) +c + do iel=1,ELESIZ + call XSAHA(iel,1.,1.,1.,ionmaxx,a,b,5) + if(ionmax.gt.0) ionmaxx=ionmax + idef=idef+1 + if(idef.gt.splmax) goto 900 + splist(idef)=elemen(iel)(1:2) + if(ionmaxx.gt.1) then + do i=2,ionmaxx + idef=idef+1 + if(idef.gt.splmax) goto 900 + splist(idef)=splist(idef-1) + isp=index(splist(idef),' ') + if(isp.le.0) then + write(*,*) 'eqlist: Insufficient length of splist ', + * 'elements to store ion',elemen(iel)(1:2),i, + * idef,SPCHAR + eqlist=2 + return + endif + splist(idef)(isp:isp)='+' + end do + end if + end do + nlist=idef + endif + endif +C +C Check that abundances are sensible. +C + absum=0.0 + do ielem=1,ELESIZ + if(abund(ielem).lt.0.0.or.abund(ielem).gt.1.0) then + write(*,40) ielem,abund(ielem) + 40 format('eqlist: bad abundance for element',i3,':',1pe13.4) + write(*,*) (abund(ispec),ispec=1,99) +c stop + eqlist=5 + return + endif + absum=absum+abund(ielem) + end do +c do ielem=1,ELESIZ +c abund(ielem)=abund(ielem)/absum +c end do +c if(abs(absum-1.0).gt.1.0e-3) then +c write(*,70) absum +c 70 format('eqlist: warning! abundances are not normalized:' +c & ,1pe13.5) +c endif + +C +C Associate each species in SPNAME with an entry in SPLIST. If SPNAME +C contains a new species not in SPLIST, then add that new species at +C the end of SPLIST. +C + do ispec=nlist+1,splmax + splist(ispec)=' ' + end do + inew=nlist+1 + if(nlines.gt.0) then + do 150 ilin=1,nlines + call mbuild(spname(ilin),ion(ilin)-1,chname) + do ispec=1,nlist + if(splist(ispec).eq.chname) then + spindx(ilin)=ispec + goto 150 + endif + end do +C +C Look for atomic species. Negative ions (e.g. H-) are treated as molecules +C + if((spname(ilin)(2:2).EQ.' '.OR. + * (spname(ilin)(3:3).EQ.' '.AND. + * spname(ilin)(2:2).GE.'a'.AND. + * spname(ilin)(2:2).LE.'z')).AND. + * ion(ilin).GT.0) then + iel=0 + tmp=spname(ilin)(1:2) + do i=1,ELESIZ + if(tmp.eq.elemen(i)(1:2)) iel=i + end do + if(iel.lt.1) then +c write(*,*) 'eqlist: Wrong species: "'//spname(ilin)//'"' +c stop + eqlist=1 + return + end if + call XSAHA(iel,1.,1.,1.,ionmaxx,a,b,5) + if(ionmax.gt.0) ionmaxx=ionmax + if(ionmaxx.lt.ion(ilin)) then + write(*,*) 'XSAHA has no partition function for '//chname + stop + endif +C +C Make sure that neutral atoms are included as well as all +C the intermediate ions +C + do ii=0,ionmaxx-1 + if(inew.gt.splmax) goto 900 + call mbuild(spname(ilin),ii,chname) + splist(inew)=chname + if(ii.eq.ion(ilin)-1) spindx(ilin)=inew + inew=inew+1 + end do + else +c write(*,*) 'Molecule: '//chname,inew + if(inew.gt.splmax) goto 900 + splist(inew)=chname + spindx(ilin)=inew + inew=inew+1 + end if + nlist=inew-1 + 150 continue + endif +C +C Make sure free electrons are the last species in the list. +C + do ispec=1,nlist-1 + if(splist(ispec).eq.'e-') then +c write(*,*) 'eqlist: "e-" may only occur at the end of the' +c & // ' species list (SPLIST).' +c stop + eqlist=4 + return + endif + end do + if(splist(nlist).ne.'e-') then + nlist=nlist+1 + if(nlist.gt.splmax) goto 900 + splist(nlist)='e-' + endif +C +C Make sure neutral hydrogen and neutral helium are in SPLIST. These +C species are needed for H1FRCT and HE1FRCT. Remember the locations +C of these species in SPLIST for later use. Code is optimized for +C the case where H and He both occur early in SPLIST list. +C +c ih1=-1 +c do 200 ispec=1,nlist +c if(splist(ispec).eq.'H') then +c ih1=ispec +c goto 210 +c endif +c 200 continue +c write(*,*) 'eqlist: "H" must be in species list (SPLIST)' +c stop +c 210 ihe1=-1 +c do 220 ispec=1,nlist +c if(splist(ispec).eq.'He') then +c ihe1=ispec +c goto 230 +c endif +c 220 continue +c write(*,*) 'eqlist: "He" must be in species list (SPLIST)' +c stop +c 230 continue +C +C Sort the list +C + call sort2(nlist,splist,nlines,spindx,elemen,ELESIZ) +c do 250 ispec=1,nlist +c 250 write(*,*) ispec,' "',splist(ispec),'"' +c stop +C + eqlist=0 + return +C +C Error handlers. +C + 900 continue +c write(*,905) spldim,splsiz +c 905 format('eqlist: species list (SPLIST) not long enough:',2i5) +c stop + eqlist=2 +c + return + end + +c +C========================================================================= +C EQSTAT: Determine thermodynamic quantities required for spectroscopy. +C +C Inputs: +C TEMP [real] Temperature (in K) which is to be used in calculating the +C equilibrium constants and partition functions. +C PTOTAL [real] Total gas pressure (in dyne/cm^2), given by NTOTAL*K*T, +C which is to be used in calculating chemical and ionization equilibrium, +C and partial pressures. +C PELEC [real] Electron pressure (in dyne/cm^2), given by NELEC*K*T, +C which is to be used in calculating ionization equilibrium. +C ABUND [real array(ELESIZ)] The fraction of all atomic species with respect +C to the total number of atomic nuclei in any form. Thus, hydrogen has +C an abundance slightly less than 1, molecules contain multiple atomic +C nuclei each of which contributes separately to the "total number of +C atomic nuclei", and ionization state and electrons are irrelevant. +C All abundances should be greater than or equal to 0 and less than or +C equal to 1. Value outside this range generate a fatal error. A warning +C is issued if the sum of ABUND is not equal to 1. Atomic number is used +C to index a particular element, e.g. ABUND(26) corresponds to iron. +C SPNAME [character*(*) array(NLINES)] Case-sensitive species name of atom +C or molecule. The first letter of each atom name must be uppercase. The +C second letter of each atom name, if present, must be lowercase. Each +C atom name may optionally be followed by a multiplicity number between +C 1 and 4. If no multiplicity number is given for a particular atom, then +C its multiplicity is assumed to be 1. All atomic and molecular species +C in SPNAME must be neutral, with the charge state specified separately +C in the ION input argument. +C ION [integer array(NLINES)] Charge state for each of the atomic and +C molecular species specified in SPNAME. ION=-1 for negative ions (e.g. +C H minus), ION=0 for neutrals, ION=1 for singly ionized species, etc. +C NLINES [integer] Number of valid entries in SPNAME and ION. From an +C external perspective, each entry in SPNAME and ION will correspond to +C a single spectral line, so some specie/charge combinations may appear +C more than once, while others may not appear at all. +C SPLDIM [integer] Array sizes for the arguments SPLIST and XFRACT, which +C contain information for each species. The maximum allowed number of +C species is SPLMAX=MIN(SPLSIZ,SPLDIM), where SPLSIZ is a parameter +C defined in the file SIZES.SYN and used to dimension the local arrays +C XNPF, PFUNC, and POTION. SPLMAX must be large enough to handle the +C base set of species used when computing the molecular equilibrium and +C also any additional species that appear only in the line list. Ideally, +C the calling routine will <1> Include SIZES.SYN, <2> Use SPLSIZ to +C dimension SPLIST and XFRACT, and <3> Pass SPLSIZ in place of SPLDIM. +C However, SPLDIM is passed separately to allow for error checking in +C the cases when this is not done (e.g. when called from IDL). +C MODE [integer] Determines the content of the content of the the output +C array xfract: +C 0 - number densities/partition functions +C 1 - number densities +C 2 - partial pressures +C 3 - number density of free electrons produced by each species +C others - the same as 0 +C 10+ - the same as above but electron density is assumed to be known +C precisely so the input value is used instead of solving for +C Pelec +C +C Input/Output: +C SPLIST [character*(*) array(SPLDIM)] If NLIST is nonzero upon entry, +C then SPLIST must contain the base set of species that must be included +C in the molecular equilibrium calculation, regardless of which species +C are represented by lines in SPNAME. Until the code is cleaned up, the +C species list in SPLIST must include "e-" after the NLIST element. +C If NLIST is zero upon entry, then SPLIST is loaded with the base set +C of species coded into EQSTAT below (in the variable DEFAULT). Again, +C an "e-" is appended after the base set. +C Regardless of the whether SPLIST is valid upon entry or needs to be +C loaded with the defaults, species that are in the lines list SPNAME, +C but are not in the base set of species will be inserted into SPLIST +C after the "e-" entry. Currently, the extended list is not used, but +C in the future, we may solve for the equilibrium of all species in the +C extended SPLIST. +C NLIST [integer] If nonzero upon entry, NLIST is the number of species +C in the base set of species passed in SPLIST (including the mandatory +C "e-" at the beginning of the list). If NLIST is zero upon entry, this +C indicates that the default base set of species coded in EQSTAT should +C be used. Upon exit, NLIST is set to the number of species in SPLIST, +C which contains the base set plus any additional species that occur +C in the line list. +C +C Outputs: +C SPINDX [integer array(NLINES)] Species index assigned to each line in +C the input line list (specified by the input arguments SPNAME and ION). +C The species index is used to reconstruct the species name (in SPLIST) +C or other values (e.g in XFRACT) computed for each line in the input line +C list. For example, ZETA(SPINDX(370)) contains the zeta value for the +C line corresponding to SPNAME(370) and ION(370). +C XFRACT [real array(SPLDIM)] The physical meaning and units depend on the +C value of MODE. These values are given for all atomic or molecular +C species in the same order as in splist. +C PFUNC [real array(SPLDIM)] Partition functions for all species in the +C same order as species are listed in splist. +C POTI [real array(SPLDIM)] ionization potential in eV for the +C corresponding species. +C ATWGHT [real array(SPLDIM-1)] molecular weights in AMU for the +C corresponding species. +cC H1FRCT [real] Number density (in cm^-3) of neutral atomic hydgrogen, +cC used in computing damping constants (and continuous opacities?). +cC HE1FRCT [real] Number density (in cm^-3) of neutral atomic helium, +cC used in computing damping constants (and continuous opacities?). +C XNe [real scalar] number density of free electrons per cm^3 as +C computed by the EQSTAT. For MODE>=10 XNe is simply the input Pelec/kT. +C XNa [real scalar] number density of all particles except for free +C electrons per cm^3 as computed by the EQSTAT. +C RHO [real scalar] density in g/cm^3 as computed by the EQSTAT. +C + subroutine eqstat(mode,temp,Pg,Pe,abund,elemen,amass, + & ELESIZ,spindx,splist,xfract,pfunc,poti,atwght, + & nlines,nlist,xne,xna,rho,niter) + IMPLICIT NONE + INCLUDE 'SIZES.EOS' + + integer mode,ELESIZ,niter + integer nlines,nlist + real temp,Tk,Pg,Pe,Pgas,Pelec,xna,xne,rho + real Pg_old,Pe_old + character*(SPCHAR) splist(nlist) + character*(3) elemen(ELESIZ) + integer spindx(nlines) + real xfract(nlist),pfunc(nlist),poti(nlist),atwght(nlist) + real abund(ELESIZ),amass(ELESIZ) + logical FAILED,BARKLEM + + integer Anum(4),Natm(4),maxion,Nelm,nchg,Ntotal + real xnpf(SPLSIZ),tol,tol1,xtotal + real potion(IONSIZ),wtmol + double precision awt(SPLSIZ-1),fract(IONSIZ),ratiom,part,pion + integer icharge,iter,ispec,iel,mmode + + INTEGER MAXITER + REAL kBol + DOUBLE PRECISION PSI,X,amu,dummy1,dummy2 + PARAMETER (kBol=1.38065E-16,amu=1.66053886D-24,MAXITER=5000) +C +C Call equation of state solver. +C +c open(87,file='dumpb.dat',form='unformatted',status='old') +c read(87) temp,Pgas,Pelec,abund,elemen,amass, +c & mmode,spindx(nlines),splist,nlines,nlist +c close(87) + TOL=1.E-6 + TOL1=1.E-3 + Pgas=Pg + Pelec=Pe + PSI=2.d0/(1.d0+SQRT(5.d0)) + do ispec=1,nlist + xnpf(ispec)=-1. + pfunc(ispec)=1. + end do + Tk=temp*kBol + mmode=mod(mode,10) + + if(temp.gt.12000.) then +C +C Hot gas: assume no molecules and use Saha equation +C + niter=1 + if(mode.lt.10) then +C +C Get the number of free electrons, atomic number density and +C mean molecular weight self consistently +C + call Nelect(temp,Pgas,abund,amass,ELESIZ, + * xna,xne,wtmol) + Pelec=xne*Tk + else +C +C MODE is larger than 10. Assume the electron pressure to be given. +C Compute mean molecular weight and atom/electron number density +C + X=0.D0 + do iel=1,ELESIZ + X=X+abund(iel)*amass(iel) + end do + wtmol=X*amu + xne=Pelec/Tk + xna=Pgas/Tk-xne + endif +C +C Density is simple +C + rho=xna*wtmol + do 2 ispec=1,nlist-1 + CALL MPARSE(elemen,splist(ispec),Nelm,Nchg,Anum,Natm,ELESIZ) + icharge=Nchg+1 + if(Nelm.eq.1.and.Natm(1).eq.1.and.Nchg.ge.0) then +C +C Get the number of ionization stages available in XSAHA +C + call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,5) +C +C Get the partition function for a given species +C + call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,3) + pfunc(ispec)=fract(icharge) +C +C Atom. Parser returns atomic number in Anum(1) +C + if(mmode.eq.1) then +C +C MODE=1, Return number densities +C + call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,2) + xfract(ispec)=fract(icharge)*xna*abund(Anum(1)) + poti(ispec)=potion(icharge) + else if(mmode.eq.2) then +C +C MODE=2, Return partial pressures +C + call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,2) + xfract(ispec)=fract(icharge)*kBol*temp*xna*abund(Anum(1)) + poti(ispec)=potion(icharge) + else if(mmode.eq.3) then +C +C MODE=3, Return number of free electrons produced +C + call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,2) + xfract(ispec)=fract(icharge)*kBol*temp*xna*abund(Anum(1))* + * Nchg + poti(ispec)=potion(icharge) + else +C +C Any other MODE: Return number densities / partition functions +C + call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,1) + xfract(ispec)=fract(icharge)*xna*abund(Anum(1)) + poti(ispec)=potion(icharge) + endif + atwght(ispec)=amass(Anum(1)) + else +c else if(Nchg.ge.0) then +C +C Ignore molecules +C +c Ntotal=0 +c ratiom=0.d0 +c dummy1=1.d0 +c dummy2=1.d0 +c do iel=1,Nelm +c Ntotal=Ntotal+Natm(iel) +c awt(ispec)=awt(ispec)+Natm(iel)*amass(Anum(iel)) +c ratiom=ratiom+Natm(iel)*log10(amass(Anum(iel))) +c enddo +c CALL MOLCON(splist(ispec),temp,Ntotal,ratiom,dummy1, +c & dummy2,part,pion,BARKLEM) +c poti(ispec)=pion +c atwght(ispec)=awt(ispec) +c pfunc(ispec)=part +c xfract(ispec)=0. + if(poti(ispec).lt.0.) then + poti(ispec)=100. + atwght(ispec)=10. + endif + pfunc(ispec)=1. + xfract(ispec)=1.e-30 + endif +c if(Temp.gt.7950.) then +c write(*,*) ispec,temp,splist(ispec), +c * xfract(ispec)*pfunc(ispec),pfunc(ispec),poti(ispec) +c endif +c xfract(1)=7.841741E17 +c xfract(3)=6.737E11 +c pfunc(3)=1. +c xfract(152)=2.66e14 +c pfunc(152)=125.6 +c xfract(153)=6.85d11 +c pfunc(153)=949.2 +c xfract(169)=1.67d8 +c pfunc(169)=15817. + 2 continue +C +C Electrons +C + if(mmode.eq.1) then + xfract(nlist)=xne + else if(mmode.eq.2) then + xfract(nlist)=Pelec + else if(mmode.eq.3) then + xfract(nlist)=1.e-30 + else + xfract(nlist)=xne + endif + else +C +C Cold gas +C + niter=0 +c write(*,*) NLINES,NLIST,temp,Pgas,Pelec,mmode +c write(*,'(10f8.3)') log10(abund) +C +C Initioal guess for Pelec +C + if(mode.lt.10) then + if(temp.gt.4000.) then + Pe_old=Pgas*0.1 + else if(temp.gt.2000.) then + Pe_old=Pgas*0.01 + else + Pe_old=Pgas*0.001 + endif + else +C +C If MODE>=10 just use Pelec that is given +C + Pe_old=Pelec + endif + Pg_old=Pg +c IF(mode.ge.10) then +c if(temp.gt.4000.) then +c xne_old=xnatom*0.1 +c else if(temp.gt.2000.) then +c xne_old=xnatom*0.01 +c else +c xne_old=xnatom*0.001 +c endif +c else +c xne_old=xnelec +c endif +C +C Solve the molecular/ionization equilibrium using partial pressures (GAS) +C when Pelec is not vanishingly small and log of partial pressures (lnGAS) +C otherwise. +C + 3 continue + if(temp.lt.2000.) then + call lnGAS(temp,Pg_old,Pe_old,abund,elemen,amass, + * ELESIZ,tol,splist,nlist, + * xne,xna,rho,Pgas,xnpf,pfunc,poti,xtotal, + * awt,iter,FAILED) + else + call GAS(temp,Pg_old,Pe_old,abund,elemen,amass, + * ELESIZ,tol,splist,nlist, + * xne,xna,rho,Pgas,xnpf,pfunc,poti,xtotal, + * awt,iter,FAILED) + endif + niter=niter+iter +C +C Check if we reached the maximum iterations +C + Pelec=xne*Tk + IF(niter.ge.MAXITER) THEN + WRITE(*,*) 'T,Pg,Pgas,Pelec,Pe_in,Pe_out,NITER=', + * Temp,Pg,Pgas,Pe,Pe_old,Pelec,niter,FAILED +c write(*,*) splist(138),xnpf(138),xtotal + IF(niter.gt.MAXITER*20) STOP + END IF +C +C Check for convergence. Repeat iterations in case we are not stable yet. +C This external loop is needed because the GAS solver internally uses XSAHA +C to computes the partition functions based on the input value of Pelec. +C The effect of screening is small but it is there and thus outer loop is +C required to reach self-consistency. +C +c IF(mode.lt.10.and. + IF( + * (abs(Pgas -Pg_old)/max(1.E-20,Pgas ).gt.tol1.or. + * abs(Pelec-Pe_old)/max(1.E-20,Pelec).gt.tol1)) THEN + Pe_old=Pelec + Pg_old=Pg + GOTO 3 + END IF +c write(*,*) Temp,splist(169),xnpf(169),pfunc(169),poti(169) +c if(Temp.gt.7950.) then +c do ispec=1,nlist-1 +c write(*,*) ispec,temp,splist(ispec),xnpf(ispec), +c * pfunc(ispec),poti(ispec) +c enddo +c endif +c write(*,'(F10.1,13E11.4)') Temp,xnpf(1), +c & xnpf(2), +c & xnpf(3), +c & xnpf(4), +c & xnpf(5), +c & xnpf(6), +c & (Pgas-Pelec)/Tk,xna,Pelec/Tk,xne,rho +C +C Fill the return arrays. +C + do ispec=1,nlist-1 + atwght(ispec)=awt(ispec) + end do +C + if(mmode.eq.1) then +C +C MODE=1, Return number densities +C + do ispec=1,nlist-1 +c write(*,*) ispec,splist(ispec),xnpf(ispec),pfunc(ispec) + xfract(ispec)=xnpf(ispec) + end do + xfract(nlist)=xne + else if(mmode.eq.2) then +C +C MODE=2, Return partial pressures +C + do ispec=1,nlist-1 + xfract(ispec)=xnpf(ispec)*Tk + end do + xfract(nlist)=xne*Tk + else if(mmode.eq.3) then +C +C MODE=3, Return number of free electrons +C + do ispec=1,nlist-1 + call MPARSE(elemen,splist(ispec),nelm,nchg,Anum,Natm,ELESIZ) + xfract(ispec)=xnpf(ispec)*nchg + end do + xfract(nlist)=1. + else +C +C Any other MODE: Return number densities / partition functions +C + do ispec=1,nlist-1 + xfract(ispec)=xnpf(ispec)/pfunc(ispec) +c write(*,*) ispec,SPLIST(ispec),xnpf(ispec),pfunc(ispec) + end do + xfract(nlist)=xne + endif + endif +C + return + end + + +C========================================================================= +C EQSTAT_RHO: is identical to EQSTAT except that the density is used +C instead of the pressure. +C +C Inputs: +C TEMP [real] Temperature (in K) which is to be used in calculating the +C equilibrium constants and partition functions. +C RHO [real] Total gas density (in g/cm^3), +C which is to be used in calculating chemical and ionization equilibrium, +C and partial pressures. +C PELEC [real] Electron pressure (in dyne/cm^2), given by NELEC*K*T, +C which is to be used in calculating ionization equilibrium. +C ABUND [real array(ELESIZ)] The fraction of all atomic species with respect +C to the total number of atomic nuclei in any form. Thus, hydrogen has +C an abundance slightly less than 1, molecules contain multiple atomic +C nuclei each of which contributes separately to the "total number of +C atomic nuclei", and ionization state and electrons are irrelevant. +C All abundances should be greater than or equal to 0 and less than or +C equal to 1. Value outside this range generate a fatal error. A warning +C is issued if the sum of ABUND is not equal to 1. Atomic number is used +C to index a particular element, e.g. ABUND(26) corresponds to iron. +C SPNAME [character*(*) array(NLINES)] Case-sensitive species name of atom +C or molecule. The first letter of each atom name must be uppercase. The +C second letter of each atom name, if present, must be lowercase. Each +C atom name may optionally be followed by a multiplicity number between +C 1 and 4. If no multiplicity number is given for a particular atom, then +C its multiplicity is assumed to be 1. All atomic and molecular species +C in SPNAME must be neutral, with the charge state specified separately +C in the ION input argument. +C ION [integer array(NLINES)] Charge state for each of the atomic and +C molecular species specified in SPNAME. ION=-1 for negative ions (e.g. +C H minus), ION=0 for neutrals, ION=1 for singly ionized species, etc. +C NLINES [integer] Number of valid entries in SPNAME and ION. From an +C external perspective, each entry in SPNAME and ION will correspond to +C a single spectral line, so some specie/charge combinations may appear +C more than once, while others may not appear at all. +C SPLDIM [integer] Array sizes for the arguments SPLIST and XFRACT, which +C contain information for each species. The maximum allowed number of +C species is SPLMAX=MIN(SPLSIZ,SPLDIM), where SPLSIZ is a parameter +C defined in the file SIZES.SYN and used to dimension the local arrays +C XNPF, PFUNC, and POTION. SPLMAX must be large enough to handle the +C base set of species used when computing the molecular equilibrium and +C also any additional species that appear only in the line list. Ideally, +C the calling routine will <1> Include SIZES.SYN, <2> Use SPLSIZ to +C dimension SPLIST and XFRACT, and <3> Pass SPLSIZ in place of SPLDIM. +C However, SPLDIM is passed separately to allow for error checking in +C the cases when this is not done (e.g. when called from IDL). +C MODE [integer] Determines the content of the output: +C 1 - number densities +C 2 - partition functions +C 3 - partial pressures +C 0 or others number densities/partition functions +C 10+ - the same as above but electron density is assumed to be known +C precisely and not re-determined in the process +C +C Input/Output: +C SPLIST [character*(*) array(SPLDIM)] If NLIST is nonzero upon entry, +C then SPLIST must contain the base set of species that must be included +C in the molecular equilibrium calculation, regardless of which species +C are represented by lines in SPNAME. Until the code is cleaned up, the +C species list in SPLIST must include "e-" after the NLIST element. +C If NLIST is zero upon entry, then SPLIST is loaded with the base set +C of species coded into EQSTAT below (in the variable DEFAULT). Again, +C an "e-" is appended after the base set. +C Regardless of the whether SPLIST is valid upon entry or needs to be +C loaded with the defaults, species that are in the lines list SPNAME, +C but are not in the base set of species will be inserted into SPLIST +C after the "e-" entry. Currently, the extended list is not used, but +C in the future, we may solve for the equilibrium of all species in the +C extended SPLIST. +C NLIST [integer] If nonzero upon entry, NLIST is the number of species +C in the base set of species passed in SPLIST (including the mandatory +C "e-" at the beginning of the list). If NLIST is zero upon entry, this +C indicates that the default base set of species coded in EQSTAT should +C be used. Upon exit, NLIST is set to the number of species in SPLIST, +C which contains the base set plus any additional species that occur +C in the line list. +C +C Outputs: +C SPINDX [integer array(NLINES)] Species index assigned to each line in +C the input line list (specified by the input arguments SPNAME and ION). +C The species index is used to reconstruct the species name (in SPLIST) +C or "zeta" value (in XFRACT) computed for each line in the input line +C list. For example, ZETA(SPINDX(370)) contains the zeta value for the +C line corresponding to SPNAME(370) and ION(370). +C Pg [real] gas (no electrons) pressure. +C XFRACT [real array(SPLDIM)] Zeta (in cm^-3) for the atomic or molecular +C species in the corresponding entry of SPNAME and the charge state in +C corresponding entry of ION. Zeta is the number density divided by the +C partition function, and is required for spectrum synthesis. +C POTI [real array(SPLDIM)] ionization potential in eV for the +C corresponding species. +C ATWGHT [real array(SPLDIM-1)] molecular weights in AMU for the +C corresponding species. +C H1FRCT [real] Number density (in cm^-3) of neutral atomic hydgrogen, +C used in computing damping constants (and continuous opacities?). +C HE1FRCT [real] Number density (in cm^-3) of neutral atomic helium, +C used in computing damping constants (and continuous opacities?). +C XNA, XNE [real] Number density of gas species and free electrons as +C compute by the EOS. +C NITER [integer] Number of iterations needed for the EOS. +C + subroutine eqstat_rho(mode,temp,Pg,Pe,abund,elemen,amass, + & ELESIZ,spindx,splist,xfract,poti,atwght, + & nlines,nlist,xne,xna,rho,niter) + IMPLICIT NONE + INCLUDE 'SIZES.EOS' + + integer mode,ELESIZ,niter + integer nlines,nlist + real temp,Tk,Pg,Pe,Pgas,Pelec,xna,xne,rho,xntot +c real xnatom,xnelec,xne_old,xna_old + real Pg_old,Pe_old,rho_new + character*(SPCHAR) splist(nlist) + character*(3) elemen(ELESIZ) + integer spindx(nlines) + real xfract(nlist),poti(nlist),atwght(nlist) + real abund(ELESIZ),amass(ELESIZ) + logical FAILED + + integer Anum(4),Natm(4),maxion,nelm,nchg + real xnpf(SPLSIZ),pfunc(SPLSIZ),tol,tol1,xtotal + real potion(IONSIZ),wtmol + double precision awt(SPLSIZ-1),fract(IONSIZ) + integer icharge,iter,ispec,IH1,IHe1,mmode + + INTEGER MAXITER + REAL kBol + DOUBLE PRECISION PSI,sum,amu + PARAMETER (kBol=1.38065E-16,MAXITER=5000,amu=1.66053886d-24) +C +C Call equation of state solver. +C +c open(87,file='dumpb.dat',form='unformatted',status='old') +c read(87) temp,Pgas,Pelec,abund,elemen,amass, +c & mmode,spindx(nlines),splist,nlines,nlist +c close(87) + TOL=1.E-5 + TOL1=1.E-3 + Pelec=Pe + PSI=2.d0/(1.d0+SQRT(5.d0)) + DO ISPEC=1,NLIST + IF(SPLIST(ISPEC).EQ.'H ') IH1 =ISPEC + IF(SPLIST(ISPEC).EQ.'He ') IHE1=ISPEC + XNPF(ISPEC)=-1. + END DO + Tk=temp*kBol + mmode=mod(mode,10) +C +C================================================ +C Hot gas: ignore molecules and solve ionization equilibrium only +C + if(temp.gt.14000.) then +C +C Hot gas: assume no molecules and use Saha equation +C +C +C Compute gas pressure +C Mean molecular weight: + sum=0.d0 + do ispec=1,ELESIZ + sum=sum+abund(ispec)*amass(ispec) + end do + sum=sum*amu +C +C Number of atoms/ions and gas pressure: + xntot=rho/sum +C +C Iterate to find gas/electron pressures consistent with the given density +C +c>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + niter=0 + Pgas = 2.0 * xntot * tk + 1 niter=niter+1 + if(niter .gt. 200) stop + Pg=Pgas + +C +C Get number density of free electrons +C + call Nelect(temp,Pgas,abund,amass,ELESIZ, + * xna,xne,wtmol) + + if(mode.lt.10) then + Pelec=xne*Tk + else + xne=Pelec/Tk + endif +C +C If the total number of particles derived from the density and the Nelect +C are significantly discrepant recompute Pgas and iterate +C + + if(abs((xntot-xna) / xntot) .gt. TOL) then + Pgas = Pgas + (xntot-xna)*tk + goto 1 + endif + +c<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< +c niter=0 +c xna=xntot*0.5 +c 1 niter=niter+1 +c Pgas=xna*Tk +c Pg=Pgas +cC +cC Get number density of free electrons +cC +c call Nelect(temp,Pgas,abund,amass,ELESIZ, +c * xna,xne,wtmol) +c if(mode.ge.10) then +c Pelec=xne*Tk +c else +c xne=Pelec/Tk +c endif +cC +cC If the total number of particles derived from the density and the Nelect +cC are significantly discrepant scale xna and iterate +cC +c if(abs(xna+xne-xntot)/(xna+xne).gt.TOL) then +c xna=xna*xntot/(xna+xne) +c go to 1 +c endif +c<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< +C +C We found consistent values of Pgas and Pelec. Proceed with the EOS. +C + xna=(Pgas-Pelec)/Tk + + rho=xna*wtmol + do 2 ispec=1,nlist-1 + CALL MPARSE(elemen,splist(ispec),Nelm,Nchg,Anum,Natm,ELESIZ) + icharge=Nchg+1 + if(Nelm.eq.1.and.Natm(1).eq.1.and.Nchg.ge.0) then +C +C Get the number of ionization stages available in XSAHA +C + call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,5) +C +C Atom. Parser returns atomic number in Anum(1) +C + if(mmode.eq.1) then +C +C MODE=1, Return number densities +C + call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,2) + xfract(ispec)=fract(icharge)*xna*abund(Anum(1)) + poti(ispec)=potion(icharge) + else if(mmode.eq.2) then +C +C MODE=2, Return partition functions +C + call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,3) + xfract(ispec)=fract(icharge) + poti(ispec)=potion(icharge) + else if(mmode.eq.3) then +C +C MODE=3, Return partial pressures +C + call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,2) + xfract(ispec)=fract(icharge)*kBol*temp*xna*abund(Anum(1)) + poti(ispec)=potion(icharge) + else +C +C Any other MODE: Return number densities / partition functions +C + call xsaha(Anum(1),temp,xne,xna,maxion,potion,fract,1) + xfract(ispec)=fract(icharge)*xna*abund(Anum(1)) + poti(ispec)=potion(icharge) + endif + atwght(ispec)=amass(Anum(1)) + else +C +C Ignore molecules +C + poti(ispec) =1. + atwght(ispec)=1. + xfract(ispec)=0. + endif + 2 continue +C +C Electrons +C + if(mmode.eq.1) then + xfract(nlist)=xne + else if(mmode.eq.2) then + xfract(nlist)=1. + else if(mmode.eq.3) then + xfract(nlist)=xne*Tk + else + xfract(nlist)=xne + endif + else +C +C================================================ +C Cold gas: solve molecular and ionization equilibrium +C +C +C Compute mean molecular weight +C + sum=0.d0 + DO ispec=1,ELESIZ + sum=sum+abund(ispec)*amass(ispec) + END DO + sum=sum*amu + wtmol=sum +C +C Gas pressure as if no molecules are present +C + Pg_old=rho/sum + niter=0 + 3 continue +c write(*,*) NLINES,NLIST,temp,Pgas,Pelec,mmode +c write(*,'(10f8.3)') log10(abund) + if(temp.gt.4000.) then + Pe_old=Pg_old*0.1 + else if(temp.gt.2000.) then + Pe_old=Pg_old*0.01 + else + Pe_old=Pg_old*0.001 + endif + 4 continue + if(temp.lt.1500.) then + call lnGAS(temp,Pg_old,Pe_old,abund,elemen,amass, + * ELESIZ,tol,splist,nlist, + * xne,xna,rho_new,Pgas,xnpf,pfunc,poti,xtotal, + * awt,iter,FAILED) + else + call GAS(temp,Pg_old,Pe_old,abund,elemen,amass, + * ELESIZ,tol,splist,nlist, + * xne,xna,rho_new,Pgas,xnpf,pfunc,poti,xtotal, + * awt,iter,FAILED) + endif + niter=niter+iter +c IF(niter.ge.MAXITER) THEN +c Pelec=xne*Tk +c WRITE(*,*) 'T,Pgas,Pnew,Pelec,Pe_in,Pe_out,NITER=', +c * Temp,Pgas,Pg,Pe,Pe_old,Pelec,niter,FAILED +c IF(niter.gt.MAXITER*20) STOP +c END IF +C +C Adjust pressure according to the discrepancy in density +C + IF(abs(Pgas -Pg_old)/max(1.E-20,Pgas ).gt.tol1.or. + * abs(Pelec-Pe_old)/max(1.E-20,Pelec).gt.tol1) THEN + Pe_old=Pelec + Pg_old=Pg + GOTO 4 + END IF +C +C The convergence for a given value of rho is achieved. +C Iterate Pg to match the density +C + if(abs(rho-rho_new)/rho.gt.tol) then + Pe_old=xne*Tk*rho/rho_new + Pg_old=Pgas*rho/rho_new + go to 3 + endif + Pg=Pgas + Pe=xne*Tk +c write(*,*) 'T, P', Temp, Pg +c do ispec=1,nlist-1 +c write(*,*) ispec,splist(ispec),xnpf(ispec) +c enddo +c write(*,'(F10.1,13E11.4)') Temp,xnpf(1), +c & xnpf(2), +c & xnpf(3), +c & xnpf(4), +c & xnpf(5), +c & xnpf(6), +c & (Pgas-Pelec)/Tk,xna,Pelec/Tk,xne,rho +C +C Fill return arrays. +C + do ispec=1,nlist-1 + atwght(ispec)=awt(ispec) + end do +C + if(mmode.eq.1) then +C +C MODE=1, Return number densities +C + do ispec=1,nlist-1 +c write(*,*) ispec,splist(ispec),xnpf(ispec),pfunc(ispec) + xfract(ispec)=xnpf(ispec) + end do + xfract(nlist)=xne + else if(mmode.eq.2) then +C +C MODE=2, Return partition functions +C + do ispec=1,nlist-1 + xfract(ispec)=pfunc(ispec) + end do + xfract(nlist)=1. + else if(mmode.eq.3) then +C +C MODE=3, Return partial pressures +C + do ispec=1,nlist-1 + xfract(ispec)=xnpf(ispec)*Tk + end do + xfract(nlist)=xne*Tk + else +C +C Any other MODE: Return number densities / partition functions +C + do ispec=1,nlist-1 + xfract(ispec)=xnpf(ispec)/pfunc(ispec) + end do + xfract(nlist)=xne + endif + endif +C + return + end + +C========================================================================= +C LLENGTH: Returns an almost unique integer for molecule "name" which +C is assumed to include up to 4 different types of atoms. +C For molecule A1_n1 A2_n2 A3_n3 A4_n4 Ch +C llength = (n1 + n2 + n3 + n4)*10000 + (Z1 + Z2 + Z3 + Z4)*10 + charge +C Charge of -1 corresponds to 9. Positive charge is limited to +8. +C + function llength(name,elemen,ELESIZ) +C + integer iel(4),nat(4),charge,ELESIZ + character*(*) name + character*3 elemen(ELESIZ) +C + call mparse(elemen,name,nel,charge,iel,nat,ELESIZ) + llength=0 + do i=1,nel + llength=llength+iel(i)*10+10000*nat(i) + end do + if(charge.gt.0) then + llength=llength+charge + else if(charge.lt.0) then + llength=llength+9 + end if +C + return + end + +C========================================================================= +C NELECT: Finds consistent electron number density. +C +C Inputs: +C T [real] Temperature (in K) which is to be used in calculating the +C equilibrium constants and partition functions. +C P [real] Total gas pressure (in dyne/cm^2), given by NTOTAL*K*T, +C which is to be used in calculating chemical and ionization equilibrium, +C and partial pressures. +C ABUND [real array(ELESIZ)] The fraction of all atomic species with respect +C to the total number of atomic nuclei in any form. Thus, hydrogen has +C an abundance slightly less than 1, molecules contain multiple atomic +C nuclei each of which contributes separately to the "total number of +C atomic nuclei", and ionization state and electrons are irrelevant. +C All abundances should be greater than or equal to 0 and less than or +C equal to 1. Value outside this range generate a fatal error. A warning +C is issued if the sum of ABUND is not equal to 1. Atomic number is used +C to index a particular element, e.g. ABUND(26) corresponds to iron. +C AMASS [real array(ELESIZ)] atomic weights in AMU. +C Outputs: +C XNA [real] Atomic number density +C XNE [real] Electron number density +C H1FRC [real] Number density (in cm^-3) of neutral atomic hydgrogen, +C used in computing damping constants. +C HE1FRC [real] Number density (in cm^-3) of neutral atomic helium, +C used in computing damping constants. +C WTMOLE [real] Mean molecular weight in AMU. +C + SUBROUTINE NELECT(T,P,ABUND,AMASS,ELESIZ, + * XNA,XNE,WTMOLE) +c * XNA,XNE,H1FRC,HE1FRC,WTMOLE) +C +C +C AUTHOR: N.Piskunov +C +C LAST UPDATE: 29 January 1993 +C + IMPLICIT NONE + INCLUDE 'SIZES.EOS' +C + INTEGER ELESIZ + REAL T,P,XNE,XNA,WTMOLE +c REAL T,P,XNE,XNA,H1FRC,HE1FRC,WTMOLE + REAL ABUND(ELESIZ),AMASS(ELESIZ) + + DOUBLE PRECISION kBol,amu + PARAMETER (kBol=1.38065D-16,amu=1.66053886D-24) + + DOUBLE PRECISION FRACT(IONSIZ) + DOUBLE PRECISION TK,XNTOT,XNENEW,X,XA,XE,ERROR + REAL POTI(IONSIZ) + INTEGER L,IEL,ION,MAXION +C + TK=kBol*T + XNTOT=P/TK + XE=XNTOT*0.5D0 + XA=XE + DO 4 L=1,200 + XNENEW=0.D0 + DO 2 IEL=1,ELESIZ + X=0.D0 + XNE=XE + XNA=XA +C +C Get the number of known ions +C + CALL XSAHA(IEL,T,XNE,XNA,MAXION,POTI,FRACT,5) +C +C Get the number of electrons contributed by all ions of atom IEL +C + CALL XSAHA(IEL,T,XNE,XNA,MAXION,POTI,FRACT,2) +c IF(IEL.EQ.1) H1FRC =FRACT(1) +c IF(IEL.EQ.2) HE1FRC=FRACT(1) + DO 1 ION=1,MIN(MAXION,IEL+1) + X=X+FRACT(ION)*(ION-1) + 1 CONTINUE + XNENEW=XNENEW+X*XA*ABUND(IEL) + 2 CONTINUE + XNENEW=(XNENEW+XE)*0.5D0 + ERROR=ABS((XE-XNENEW)/XNENEW) + XE=XNENEW + XA=XNTOT-XE +c write(*,'('' T,XNE,XNA,ERROR='',F8.1,3E14.6)') T,XNE,XNA,ERROR + IF(ERROR.LT.1.D-5) THEN + X=0.D0 + DO 3 IEL=1,99 + X=X+ABUND(IEL)*AMASS(IEL) + 3 CONTINUE + WTMOLE=X*amu +c WTMOLE=(X-XE*5.4857990943D-4)*amu + RETURN + END IF + 4 CONTINUE + WRITE(*,*) 'Can''t converge calculating electron density' +C + STOP + END + +C========================================================================= +C SORT2: sorts two arrays in atomic element order of the first (character) array. +C Hydrogen first, Helium next etc. All atoms/ions must end up before molecules +C that contain this atoms. +C + subroutine sort2(nlist,list1,nlines,list2,elemen,ELESIZ) + include 'SIZES.EOS' +c + integer nlist,nlines,ELESIZ + character*(*) list1(nlist) + character*3 elemen(ELESIZ) + character*(SPCHAR) name,name1,name2 + integer list2(nlines) +c +c Go through the list (except the last item which is e-) +c + i=0 + 1 if(i.lt.nlist-2) then +c +c Set the first entry as the minimum rank in the remaining part of the list +c + i=i+1 + imin=i + name2=list1(imin) + l2=llength(name2,elemen,ELESIZ) +c +c Go through other entries. Look for smaller or identical ranks. +c + j=i + 2 if(j.lt.nlist-1) then + j=j+1 + name1=list1(j) + l1=llength(name1,elemen,ELESIZ) + if(l1.lt.l2.or.(l1.eq.l2.and.name1.lt.name2)) then +c +c Found smaller rank. Store the location of the new winner. +c + imin=j + name2=list1(imin) + l2=llength(name2,elemen,ELESIZ) +c if(list1(list2(4)).eq.'e-') write(*,*) 'A',name1,name2, +c * imin,list1(imin),(list2(k),k=1,nlines) + else if(name1.eq.name2) then +c +c Found more than one candidate: kill the latter and update the index vector +c + do k=j,nlist-1 + list1(k)=list1(k+1) + end do + nlist=nlist-1 + if(nlines.gt.0) then + do k=1,nlines + if(list2(k).eq.j) list2(k)=imin + if(list2(k).gt.j) list2(k)=list2(k)-1 + end do + endif + end if + go to 2 + end if +c +c Put entries in the correct order and update the index vector +c + name=list1(i) +c if(list1(list2(4)).eq.'e-') write(*,*) 'C',name, +c * list1(imin),imin,list1(imin),(list2(k),k=1,nlines) + list1(i)=list1(imin) + list1(imin)=name + if(nlines.gt.0) then + do 5 k=1,nlines + l=list2(k) + if(l.eq.i) list2(k)=imin + if(l.eq.imin) list2(k)=i + 5 continue + endif + go to 1 + end if +c + return + end + +C========================================================================= +C MBUILD: Build complete name from charge value and neutral species name. +C +C Inputs: +C SPNAME [character] Name of neutral atom or molecule, +C ICHARGE [integer] Desired charge value (-1, 0, 1 - 4) for output +C atomic or molecular species. The charge value is interpreted as follows: +C -1: negative ion +C 0: neutral species +C +1: singly ionized species +C +2: doubly ionized species, etc. +C +C All other charge values are invalid and generate fatal errors. +C +C Outputs: +C CHNAME [character] Complete name of species constructed from input charge +C value and neutral species name. +C +C 96-Jun-01 Valenti Wrote. +C 96-Dec-12 Piskunov Expanded to IONSIZ ionization stage +C + subroutine mbuild(spname,icharge,chname) + INCLUDE 'SIZES.EOS' + + character*(*) spname,chname +C +C Generate a fatal error if the neutral species begins with a space. +C + if(spname(1:1).eq.' ') then + write(*,*) 'mbuild: species name is blank' + stop + endif +C +C Check that requested charge value is allowed. +C + if(icharge.lt.-1 .or. icharge.gt.IONSIZ-1) then + write(*,200) spname,icharge + 200 format('mbuild: invalid charge value for ',a,':',i4) + stop + endif +C +C Initialize the output string with spaces. +C + chname=' ' +C +C Handle the simple case where a neutral charge state was requested. +C Just copy the input neutral species name up to the first space or +C until SPCHAR characters have been copied. +C + if(icharge.eq.0) then + chname=spname + return + endif +C +C Find location of the first space, which is where the charge string will go. +C A fatal error occurs if the output requires more than SPCHAR characters. +C + ispace=index(spname,' ') + if(ispace.le.0.or.ispace+abs(icharge)-1.gt.len(chname)) then + write(*,201) spname,icharge + 201 format('mbuild: no room in string "',a,'" for charge:',i4) + stop + end if +C +C Copy neutral species name. +C + chname=spname +C +C Insert charge string beginning at first space. +C + if(icharge.lt.0) then + chname(ispace:ispace)='-' + else if(icharge.gt.0.and.icharge.lt.IONSIZ) then + chname(ispace:ispace+icharge-1)='++++++++++++++++++++++++++++++' + else + write(*,*) 'The charge is too large. Must be less than',IONSIZ, + * spname,icharge + stop + endif +C +c write(*,*) icharge,'"',chname,'"' + return + end + +C========================================================================= +C MPARSE: Parse molecular name. Get number and type of atomic constituents. +C +C Inputs: +C SPNAME [character array(*)] Case-sensitive species name of molecule. +C First letter of each atom name must be uppercase. The second letter +C of each atom name, if present, must be lowercase. Each atom name may +C optionally be followed by a multiplicity number between 1 and 4. If +C no multiplicity number is given for a particular atom, then its +C multiplicity is assumed to be 1. Finally, a non-neutral charge state +C for the molecule may be specified with a trailing "-", "+", or "++". +C In the absence of such a charge indicator, the molecule is assumed +C to be neutral. +C ELEMEN [character array(*)] Case-sensitive list of atoms participating +C in molecule formation (periodic table). +C +C Outputs: +C NEL [integer] Number of elements comprising molecule. Also gives the +C maximum valid index for IEL and NAT. +C CHARGE [integer] Charge state of the molecule (-1, 0, +1,...,+(IONSIZ-1)). +C IEL [integer array(4)] atomic number(s) of the atomic types comprising +C the molecule in SPNAME. +C NAT [integer array(4)] multiplicity (up to 4) for each of the atomic +C types in IEL. +C + SUBROUTINE MPARSE(ELEMEN,SPNAME,NEL,CHARGE,IEL,NAT,ELESIZ) + INCLUDE 'SIZES.EOS' +C + INTEGER IEL(4),NAT(4),NEL,CHARGE,ELESIZ + CHARACTER SPNAME*(SPCHAR),TMP*2 + CHARACTER*(3) ELEMEN(ELESIZ) +C +C Set pointer I1 to beginning of first atom name. +C +c write(*,*) LEN(ELEMEN(1)) + CHARGE=0 + I1=1 +C +C Loop through (up to four) different atoms in a molecule. +C + DO 4 J=1,4 +C +C Set pointer I2 to the end of the next atom's name. +C + I2=I1 + IF(ICHAR(SPNAME(I1+1:I1+1)).GE.ICHAR('a').AND. + * ICHAR(SPNAME(I1+1:I1+1)).LE.ICHAR('z')) I2=I1+1 +C +C Update number of atomic species in molecule. +C + NEL=J +C +C Find atomic the atomic number of current atom. +C + TMP=' ' + TMP=SPNAME(I1:I2) + DO 1 I=1,ELESIZ + IF(TMP.EQ.ELEMEN(I)(1:2)) GO TO 2 + 1 CONTINUE +C +C Fall through to here if atom name was not in ELEMEN list. +C +c WRITE(*,*) 'Unknown element: ',SPNAME,i1,i2,' ',SPNAME(i1:i2) + WRITE(*,*) 'Unknown element: ',SPNAME(I1:I2),' "',SPNAME(1:I2),'"' + STOP +C +C Save atomic number of current atom. +C + 2 IEL(NEL)=I +C +C Check for optional atomic multiplicity. Default is 1; maximum is 5. +C + I1=I2+1 + NAT(NEL)=1 + IF(SPNAME(I1:I1).EQ.'1') THEN + I1=I1+1 + ELSE IF(SPNAME(I1:I1).EQ.'2') THEN + NAT(NEL)=2 + I1=I1+1 + ELSE IF(SPNAME(I1:I1).EQ.'3') THEN + NAT(NEL)=3 + I1=I1+1 + ELSE IF(SPNAME(I1:I1).EQ.'4') THEN + NAT(NEL)=4 + I1=I1+1 + ELSE IF(SPNAME(I1:I1).EQ.'5') THEN + NAT(NEL)=5 + I1=I1+1 + END IF +C +C Check for optional charge on molecule. Default is neutral; "-", "+", +C "++", etc. up to IONSIZ are allowed. +C + IF(I1.GT.SPCHAR) RETURN + IF(SPNAME(I1:I1).EQ.' ') RETURN + IF(SPNAME(I1:I1).EQ.'-') THEN + CHARGE=-1 + RETURN + ENDIF + IF(SPNAME(I1:I1).EQ.'+') THEN + CHARGE=1 + DO IONN=1,IONSIZ-1 + IF(SPNAME(I1+IONN:I1+IONN).NE.'+') RETURN + CHARGE=CHARGE+1 + END DO + END IF +C +C Fall through if we didn't just find a charge state and return. Loop +C back and interpret character pointed at by I1 as beginning of atom. +C + 4 CONTINUE +C +C There were 4 different atomic types, but presumably we are done. +C + RETURN + END + +C========================================================================= +C EQPF: Returns partition functions interpolated for given thermodynamical +C parameters. No equilibrium solving is apllied. +C +C Inputs: +C TEMP [real] Temperature (in K) which is to be used in calculating the +C equilibrium constants and partition functions. +C XNELEC [real] Estimated electron number density (in 1/cm^3) +C XNATOM [real] Number density (in 1/cm^3) of all particles other than +C electrons (i.e. atoms or molecules), used to calculate total pressure? +C ABUND [real array(ELESIZ)] The fraction of all atomic species with respect +C to the total number of atomic nuclei in any form. Thus, hydrogen has +C an abundance slightly less than 1, molecules contain multiple atomic +C nuclei each of which contributes separately to the "total number of +C atomic nuclei", and ionization state and electrons are irrelevant. +C All abundances should be greater than or equal to 0 and less than or +C equal to 1. Value outside this range generate a fatal error. A warning +C is issued if the sum of ABUND is not equal to 1. Atomic number is used +C to index a particular element, e.g. ABUND(26) corresponds to iron. +C SPLIST [character*(*) array(NLIST)] List of species to consider in +C solving for the molecular equilibrium, including both the base set, +C plus any additional species that occur in the line list. +C NLIST [integer] the number of valid species in SPLIST. +C TOL [real] iterative solution of the population equations terminates +C successfully when the largest fractional change in pressure for all +C species (including electrons) drops below this "tolerance". +C Outputs: +C XNE [real] electron number density (in 1/cm^3) determined in GAS routine. +C AWT [real*8] atomic weights of each species +C + SUBROUTINE EQPF(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, + * SPLIST,NLIST,PFUNC) + + IMPLICIT NONE + INCLUDE 'SIZES.EOS' +C + CHARACTER ENAME*(SPCHAR),BLANK*1 + DOUBLE PRECISION KBOL,HMASS,AMULOG + PARAMETER (BLANK=' ',ENAME='e-',KBOL=1.38065D-16, + * HMASS=1.66053D-24,AMULOG=-23.779751D0) + + INTEGER ELESIZ,NLIST + CHARACTER*(SPCHAR) SPLIST(NLIST) + CHARACTER*(3) ELEMEN(ELESIZ) + REAL ABUND(ELESIZ),AMASS(ELESIZ) + + CHARACTER NAMEMX*(SPCHAR),NAMET*(SPCHAR) + INTEGER JATOM, TYPE(SPLSIZ-1),NCH(SPLSIZ-1),IATOM(ELEDIM), + * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), + * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) + REAL T,TEMP,XNELEC,XNATOM,TOL,XNE,XNA,RHO,Pgas,Pelec,Pgnew, + * POTI(IONSIZ),PFUNC(*),POTION(SPLSIZ),XTOTAL + DOUBLE PRECISION IT(SPLSIZ-1),KT(SPLSIZ-1) + DOUBLE PRECISION FRACT(IONSIZ), AWT(SPLSIZ-1) + + DOUBLE PRECISION PART(SPLSIZ-1) + + DOUBLE PRECISION PE,PG,PF,PNEW,PENEW,DP,DPE,PION,PENQ,PARTN + INTEGER NELM,NCHG,ANUM(4),NATM(4) + INTEGER I,J,K,NP,ISPEC,IELM +c INTEGER IPIV(ELEDIM+1),IWORK(ELEDIM+1), +c * INFO,REPEAT,NSP1,NELT,NQ,K,KK,IDIR,KMAX,I,J,NEQ, +c * IIH2,IICO,IIH2O,NGIT + DOUBLE PRECISION RATIOM,QPRD +c DOUBLE PRECISION RHSTOT,SCALE,FACTOR,PNOTE,PDTOT,PU, +c * PD,GMU,PTOT,DELP,DELPE,PQ,RCOND,myDASUM,DELMAX,PE0, +c * PTOTH,PHyd,PTOTC,PTOTO,WATCOR,AQUAD,BQUAD,CQUAD,DPQ,DPTOT + + LOGICAL BARKLEM + +C +C Total gas and electron pressure +C + T=TEMP + PG=Pgas + PE=Pelec + XNELEC=PE/(KBOL*TEMP) + XNATOM=PG/(KBOL*TEMP) +C +C Avoid unpleasant surprises +C + IF(PG.GT.PE) THEN + XNATOM=XNATOM-XNELEC + ELSE + XNELEC=XNATOM*0.01 + END IF +c PG=(XNATOM+XNELEC)*KBOL*TEMP +c PE=XNELEC*KBOL*TEMP +C +C Calculate equilibrium constants for each species in list (except 'e-'). +C + PION=0 + JATOM=0 + NP=0 + + DO 4 ISPEC=1,NLIST-1 + CALL MPARSE(ELEMEN,SPLIST(ISPEC),NELM,NCHG,ANUM,NATM,ELESIZ) + IF(NCHG.EQ.0) NP=ISPEC + IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.EQ.0) THEN +C +C Neutral atom +C + TYPE(ISPEC)=1 + JATOM=JATOM+1 + IF(JATOM.GT.ELEDIM) THEN + write(*,'(A,2I4,A8,I5)') 'gas: too many element types,' // + * ' increase ELEDIM:',ELEDIM,JATOM,SPLIST(ISPEC),ISPEC + stop + END IF + IATOM(JATOM)=ANUM(1) + INDSP(JATOM)=ISPEC + IAT(ISPEC)=JATOM + AWT(ISPEC)=AMASS(ANUM(1)) + INDZAT(ANUM(1))=JATOM + NTOT(ISPEC)=1 + CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + PART(ISPEC)=FRACT(1) + ELSE IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.NE.0) THEN +C +C Ionized atom +C + TYPE(ISPEC)=3 + IF(NCHG.GT.0) THEN + CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + PART(ISPEC)=FRACT(NCHG+1) + ELSE IF(NCHG.LT.0) THEN +C +C Negative ions +C + CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + PARTN=FRACT(1) + CALL NEGION(ANUM(1),TEMP,PARTN,IT(ISPEC), + * PART(ISPEC),POTION(ISPEC),BARKLEM) + END IF +C + ELSE IF(NELM.GT.1.OR.NATM(1).GT.1) THEN +C +C Neutral or ionized molecule +C + TYPE(ISPEC)=2 +C +C Calculate mass ratio (RATIOM) and partition function product (QPRD) +C needed by MOLCON. See MOLCON header for decription of these quantities. +C While we are at it, calculate the atomic weight (AWT) of the molecule +C and the total number of atoms (NTOT) of any type in the molecule. +C + NTOT(ISPEC)=0 + AWT(ISPEC)=0.0D0 + RATIOM=0.0D0 +C +C Fixed the partition function ratio for ionized molecules. +C Now we start with a product of partition functions for free +C electrons in denominator. NP 29-12-2006. + IF(NCHG.LE.0) THEN + QPRD=0.0D0 + ELSE + QPRD=-NCHG*LOG10(2.0) + ENDIF + DO IELM=1,NELM + NTOT(ISPEC)=NTOT(ISPEC)+NATM(IELM) + AWT(ISPEC)=AWT(ISPEC)+NATM(IELM)*AMASS(ANUM(IELM)) + RATIOM=RATIOM+NATM(IELM)*LOG10(AMASS(ANUM(IELM))) + CALL XSAHA(ANUM(IELM),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + QPRD=QPRD+NATM(IELM)*LOG10(FRACT(1)) + END DO + RATIOM=RATIOM-LOG10(AWT(ISPEC))+(NTOT(ISPEC)-1)*AMULOG +C +C Now get the molecular constants from MOLCON. +C + CALL MOLCON(SPLIST(ISPEC),TEMP,NTOT(ISPEC),RATIOM,QPRD, + & KT(ISPEC),PART(ISPEC),PION,BARKLEM) +C +C Finally, record the charge state of the molecule. +C + IF(NCHG.GT.0.AND.BARKLEM) THEN +C +C The first option was used with Sauval & Tatum constants. +C JV fits to NextGen pressures needed IT(ISPEC)=1.0 for positive +C molecular ions. +C +C +C Positively charged molecules (single charge only!) +C + K=1 + DO IELM=2,NELM + IF(POTION(INDSP(ANUM(IELM))).LT.POTION(INDSP(ANUM(K)))) + * K=IELM + ENDDO + ELSE IF(NCHG.LT.0) THEN +C +C Negatively charged molecules (single charge only!) +C Known negatively charged molecules are: +C H2-, CH-, C2-, CN-, OH-, SiH-, HS- +C + IF(SPLIST(ISPEC).EQ.'H2-') THEN + PARTN=PART(INDSP(INDZAT( 1))) + CALL NEGION( 1,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'CH-') THEN + PARTN=PART(INDSP(INDZAT( 6))) + CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'C2-') THEN + PARTN=PART(INDSP(INDZAT( 6))) + CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'CN-') THEN + PARTN=PART(INDSP(INDZAT( 6))) + CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'OH-') THEN + PARTN=PART(INDSP(INDZAT( 8))) + CALL NEGION( 8,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'SiH-') THEN + PARTN=PART(INDSP(INDZAT(14))) + CALL NEGION(14,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'HS-') THEN + PARTN=PART(INDSP(INDZAT(16))) + CALL NEGION(16,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE + IT(ISPEC)=1.D0 + ENDIF + END IF +C +C Store ionization potential (needed e.g. for broadening calculations) +C + IF(PION.GT.0.D0) THEN + POTION(ISPEC)=PION + ELSE +c +c If ionization potential is not available use the one for TiO! +c + POTION(ISPEC)=POTI(1) + ENDIF + ELSE +C +C Fall through to here when the molecular formula doesn't make sense. +C + WRITE(*,*) 'Wrong formula for the species: ',splist(ISPEC) + STOP + END IF +C +C Now save results of MPARSE into arrays. +C + NEL(ISPEC)=NELM + NCH(ISPEC)=NCHG + DO IELM=1,NELM + ZAT(IELM,ISPEC)=ANUM(IELM) + NAT(IELM,ISPEC)=NATM(IELM) + END DO +C +C Go back for next species. +C + 4 CONTINUE +C +C Fill up the output array and set up flags +C PNOTE is the partial pressure due to everything except electrons. +C XNA is the number density of everything except electrons. +C + DO ISPEC=1,NLIST-1 + IF(PART(ISPEC).GT.0.) THEN + PFUNC(ISPEC)=PART(ISPEC) + ELSE + PFUNC(ISPEC)=1. + END IF + END DO + PFUNC(NLIST)=1.0 +C + RETURN + END + + + +C========================================================================= +C GAS: Determines the equilibrium ionization and partial pressure for every +C atom and molecule in the species list, assuming no other species are +C present. Temperature, total pressure, and elemental abundances must +C be specified, but all atomic and molecular constants are determined +C internally. +C +C Inputs: +C TEMP [real] Temperature (in K) which is to be used in calculating the +C equilibrium constants and partition functions. +C XNELEC [real] Estimated electron number density (in 1/cm^3) +C XNATOM [real] Number density (in 1/cm^3) of all particles other than +C electrons (i.e. atoms or molecules), used to calculate total pressure? +C ABUND [real array(ELESIZ)] The fraction of all atomic species with respect +C to the total number of atomic nuclei in any form. Thus, hydrogen has +C an abundance slightly less than 1, molecules contain multiple atomic +C nuclei each of which contributes separately to the "total number of +C atomic nuclei", and ionization state and electrons are irrelevant. +C All abundances should be greater than or equal to 0 and less than or +C equal to 1. Value outside this range generate a fatal error. A warning +C is issued if the sum of ABUND is not equal to 1. Atomic number is used +C to index a particular element, e.g. ABUND(26) corresponds to iron. +C SPLIST [character*(*) array(NLIST)] List of species to consider in +C solving for the molecular equilibrium, including both the base set, +C plus any additional species that occur in the line list. +C NLIST [integer] the number of valid species in SPLIST. +C TOL [real] iterative solution of the population equations terminates +C successfully when the largest fractional change in pressure for all +C species (including electrons) drops below this "tolerance". +C Outputs: +C XNE [real] electron number density (in 1/cm^3) determined in GAS routine. +C AWT [real*8] atomic weights of each species +C + SUBROUTINE GAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, + * TOL,SPLIST,NLIST,XNE,XNA,RHO,Pgnew, + * XNPF,PFUNC,POTION,XTOTAL,AWT,NGIT, + * FAILED) +c SUBROUTINE GAS(TEMP,XNELEC,XNATOM,ABUND,ELEMEN,AMASS,ELESIZ, +c * TOL,SPLIST,NLIST, +c * XNE,XNA,RHO,XNPF,PFUNC,POTION,XTOTAL,AWT,NGIT, +c * FAILED) + + IMPLICIT NONE + INCLUDE 'SIZES.EOS' +C + CHARACTER ENAME*(SPCHAR),BLANK*1 + INTEGER MAXIT,MAXREF + DOUBLE PRECISION KBOL,HMASS,AMULOG + PARAMETER (BLANK=' ',ENAME='e-',KBOL=1.38065D-16,MAXIT=1000, + * HMASS=1.66053D-24,AMULOG=-23.779751D0,MAXREF=10) + LOGICAL PRINT,FAILED + + INTEGER NLIST,ELESIZ + CHARACTER*(SPCHAR) SPLIST(NLIST) + CHARACTER*(3) ELEMEN(ELESIZ) + REAL ABUND(ELESIZ),AMASS(ELESIZ) + + CHARACTER NAMEMX*(SPCHAR),NAMET*(SPCHAR) + INTEGER JATOM, TYPE(SPLSIZ-1),NCH(SPLSIZ-1),IATOM(ELEDIM), + * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), + * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) + REAL T,TEMP,XNELEC,XNATOM,TOL,XNE,XNA,RHO,Pgas,Pelec,Pgnew, + * POTI(IONSIZ),XNPF(*),PFUNC(*),POTION(*),XTOTAL + DOUBLE PRECISION FRACT(IONSIZ),IT(SPLSIZ-1),KT(SPLSIZ-1), + * AWT(SPLSIZ-1) + + DOUBLE PRECISION A(ELEDIM+1,ELEDIM+1),RHS(ELEDIM+1), + * AA(ELEDIM+1,ELEDIM+1), + * B(ELEDIM+1),BB(ELEDIM+1), + * P(ELEDIM+1),PP(SPLSIZ-1),PP0(SPLSIZ-1),PART(SPLSIZ-1),ND + + DOUBLE PRECISION PE,PG,PF,PNEW,PENEW,DP,DPE,PION,PENQ,PARTN + DOUBLE PRECISION RNF(ELEDIM),AL(ELEDIM+1) + INTEGER NELM,NCHG,ANUM(4),NATM(4),IPIV(ELEDIM+1),IWORK(ELEDIM+1), + * INFO,REPEAT,ISPEC,NSP1,NELT,NQ,K,KK,IDIR,KMAX,I,J,NEQ,IELM,NP, + * IIH2,IICO,IIH2O,NGIT + DOUBLE PRECISION RATIOM,QPRD,RHSTOT,SCALE,FACTOR,PNOTE,PDTOT,PU, + * PD,GMU,PTOT,DELP,DELPE,PQ,RCOND,myDASUM,DELMAX,PE0, + * PTOTH,PHyd,PTOTC,PTOTO,WATCOR,AQUAD,BQUAD,CQUAD,DPQ,DPTOT +c DOUBLE PRECISION PZS,COMPZ + + DOUBLE PRECISION RSCL(ELEDIM+1),CSCL(ELEDIM+1) + DOUBLE PRECISION FERR(1),BERR(1),WORK(5*(ELEDIM+1)) + CHARACTER*1 EQUED + LOGICAL BARKLEM + INTEGER JDAMAX + EXTERNAL JDAMAX,myDASUM,myDGESVX,xDCOPY + +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c real ttt(101) +c real*8 Kttt(101) +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +C +C Initialize the Reciprocal Neutral Fraction (RNF). The RNF is used to +C adjust the initial neutral atomic partial pressures used in the linear +C solver. Originally, atomic species were assumed to be predominantly +C neutral, but at low electron pressures, this is a poor assumption for +C species with low ionization potentials. +C + DO I=1,ELEDIM + RNF(I)=1.0D0 + END DO +C +C Total gas and electron pressure +C +c T=MAX(1200.,TEMP) + T=TEMP + PG=Pgas + PE=Pelec + XNELEC=PE/(KBOL*TEMP) + XNATOM=PG/(KBOL*TEMP) +C +C Avoid unpleasant surprises +C + IF(PG.GT.PE) THEN + XNATOM=XNATOM-XNELEC + ELSE + XNELEC=XNATOM*0.01 + END IF +c PG=(XNATOM+XNELEC)*KBOL*TEMP +c PE=XNELEC*KBOL*TEMP +C +C Calculate equilibrium constants for each species in list (except 'e-'). +C +c PRINT=.TRUE. + PRINT=.FALSE. + PION=0 + IIH2=0 + IICO=0 + IIH2O=0 + JATOM=0 + NP=0 +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c open(13,file='KT_eos.dat',FORM='UNFORMATTED',STATUS='UNKNOWN') +c write(13) NLIST,LEN(SPLIST(1)) +c write(*,*) 'NLIST=',NLIST,splist(17) +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c do 4 ISPEC=17,17 + DO 4 ISPEC=1,NLIST-1 + PP0(ISPEC)=0.D0 + CALL MPARSE(ELEMEN,SPLIST(ISPEC),NELM,NCHG,ANUM,NATM,ELESIZ) + IF(NCHG.EQ.0) NP=ISPEC + IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.EQ.0) THEN +C +C Neutral atom +C + TYPE(ISPEC)=1 + KT(ISPEC)=1.0 + IT(ISPEC)=1.0 + JATOM=JATOM+1 + IF(JATOM.GT.ELEDIM) THEN + write(*,'(A,2I4,A8,I5)') 'gas: too many element types,' // + * ' increase ELEDIM:',ELEDIM,JATOM,SPLIST(ISPEC),ISPEC + stop + END IF + IATOM(JATOM)=ANUM(1) + INDSP(JATOM)=ISPEC + IAT(ISPEC)=JATOM + AWT(ISPEC)=AMASS(ANUM(1)) + INDZAT(ANUM(1))=JATOM + NTOT(ISPEC)=1 + CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + PART(ISPEC)=FRACT(1) + POTION(ISPEC)=POTI(1) + ELSE IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.NE.0) THEN +C +C Ionized atom +C + TYPE(ISPEC)=3 + IF(NCHG.GT.0) THEN + CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,2) + IT(ISPEC)=FRACT(NCHG+1)/FRACT(1)*PE**NCHG + RNF(ANUM(1))=RNF(ANUM(1))+FRACT(NCHG+1)/FRACT(1) +c if(ANUM(1).eq.26) write(*,*) SPLIST(ISPEC),NCHG, +c * (FRACT(I),I=1,IONSIZ) + CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + PART(ISPEC)=FRACT(NCHG+1) +c if(ANUM(1).eq.62) write(*,*) 'pf: ',SPLIST(ISPEC),NCHG,FRACT + POTION(ISPEC)=POTI(NCHG+1) + KT(ISPEC)=1.0 + ELSE IF(NCHG.LT.0) THEN +C +C Negative ions +C + CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + PARTN=FRACT(1) + CALL NEGION(ANUM(1),TEMP,PARTN,IT(ISPEC), + * PART(ISPEC),POTION(ISPEC),BARKLEM) + END IF +C + KT(ISPEC)=1. + AWT(ISPEC)=AMASS(ANUM(1)) + NTOT(ISPEC)=1 + ELSE IF(NELM.GT.1.OR.NATM(1).GT.1) THEN +C +C Neutral or ionized molecule +C + TYPE(ISPEC)=2 +C +C Calculate mass ratio (RATIOM) and partition function product (QPRD) +C needed by MOLCON. See MOLCON header for decription of these quantities. +C While we are at it, calculate the atomic weight (AWT) of the molecule +C and the total number of atoms (NTOT) of any type in the molecule. +C + NTOT(ISPEC)=0 + AWT(ISPEC)=0.0D0 + RATIOM=0.0D0 +C +C Fixed the partition function ratio for ionized molecules. +C Now we start with a product of partition functions for free +C electrons in denominator. NP 29-12-2006. + IF(NCHG.LE.0) THEN + QPRD=0.0D0 + ELSE + QPRD=-NCHG*LOG10(2.0) + ENDIF + DO IELM=1,NELM + NTOT(ISPEC)=NTOT(ISPEC)+NATM(IELM) + AWT(ISPEC)=AWT(ISPEC)+NATM(IELM)*AMASS(ANUM(IELM)) + RATIOM=RATIOM+NATM(IELM)*LOG10(AMASS(ANUM(IELM))) + CALL XSAHA(ANUM(IELM),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + IF(SPLIST(ISPEC).EQ.'H2') IIH2=ISPEC + IF(SPLIST(ISPEC).EQ.'CO') IICO=ISPEC + IF(SPLIST(ISPEC).EQ.'H2O') IIH2O=ISPEC + QPRD=QPRD+NATM(IELM)*LOG10(FRACT(1)) + END DO + RATIOM=RATIOM-LOG10(AWT(ISPEC))+(NTOT(ISPEC)-1)*AMULOG +C +C Now get the molecular constants from MOLCON. +C + CALL MOLCON(SPLIST(ISPEC),TEMP,NTOT(ISPEC),RATIOM,QPRD, + & KT(ISPEC),PART(ISPEC),PION,BARKLEM) +c if(SPLIST(ISPEC).eq.'H2'.or.SPLIST(ISPEC).eq.'TiO') then +c write(*,*) SPLIST(ISPEC),TEMP,KT(ISPEC),PART(ISPEC),RATIOM,QPRD +c endif +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c do ittt=0,100 +c ttt(ittt+1)=20.*ittt+1000. +c CALL MOLCON(SPLIST(ISPEC),ttt(ittt+1),NTOT(ISPEC), +c & RATIOM,QPRD,Kttt(ittt+1),PART(ISPEC),PION) +c enddo +c write(13) SPLIST(ispec),ttt,Kttt +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +C +C Finally, record the charge state of the molecule. +C + IT(ISPEC)=1.D0 +c write(*,*) ISPEC,SPLIST(ISPEC) + IF(NCHG.GT.0.AND.BARKLEM) THEN +C +C The first option was used with Sauval & Tatum constants. +C JV fits to NextGen pressures needed IT(ISPEC)=1.0 for positive +C molecular ions. +C +c----------------------------------------------------------------------- +c IF(SPLIST(ISPEC).EQ.'H2+'.OR.SPLIST(ISPEC).EQ.'NO+') THEN +c K=1 +c DO IELM=2,NELM +c IF(POTION(INDSP(ANUM(IELM))).LT.POTION(INDSP(ANUM(K)))) +c * K=IELM +c ENDDO +c IT(ISPEC)=IT(INDSP(ANUM(K))+1) +c KT(ISPEC)=KT(ISPEC)/IT(ISPEC) +c ENDIF +c IT(ISPEC)=1.0 +c----------------------------------------------------------------------- +C +C Positively charged molecules (single charge only!) +C + K=1 + DO IELM=2,NELM + IF(POTION(INDSP(ANUM(IELM))).LT.POTION(INDSP(ANUM(K)))) + * K=IELM + ENDDO + IT(ISPEC)=IT(INDSP(ANUM(K))+1) + ELSE IF(NCHG.LT.0) THEN +C +C Negatively charged molecules (single charge only!) +C Known negatively charged molecules are: +C H2-, CH-, C2-, CN-, OH-, SiH-, HS- +C + IF(SPLIST(ISPEC).EQ.'H2-') THEN + PARTN=PART(INDSP(INDZAT( 1))) + CALL NEGION( 1,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'CH-') THEN + PARTN=PART(INDSP(INDZAT( 6))) + CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'C2-') THEN + PARTN=PART(INDSP(INDZAT( 6))) + CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'CN-') THEN + PARTN=PART(INDSP(INDZAT( 6))) + CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'OH-') THEN + PARTN=PART(INDSP(INDZAT( 8))) + CALL NEGION( 8,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'SiH-') THEN + PARTN=PART(INDSP(INDZAT(14))) + CALL NEGION(14,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'HS-') THEN + PARTN=PART(INDSP(INDZAT(16))) + CALL NEGION(16,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE + IT(ISPEC)=1.D0 + ENDIF +c IT(ISPEC)=1.D0 +c write(*,*) SPLIST(ISPEC),IT(ISPEC),KT(ISPEC) + END IF +c write(*,*) SPLIST(ISPEC),POTION(ISPEC),PION,POTI(1) +C +C Store ionization potential (needed e.g. for broadening calculations) +C + IF(PION.GT.0.D0) THEN + POTION(ISPEC)=PION + ELSE +c +c If ionization potential is not available use the one for TiO! +c + POTION(ISPEC)=POTI(1) + ENDIF + ELSE +C +C Fall through to here when the molecular formula doesn't make sense. +C + WRITE(*,*) 'Wrong formula for the species: ',splist(ISPEC) + STOP + END IF +C +C Now save results of MPARSE into arrays. +C + NEL(ISPEC)=NELM + NCH(ISPEC)=NCHG + DO IELM=1,NELM + ZAT(IELM,ISPEC)=ANUM(IELM) + NAT(IELM,ISPEC)=NATM(IELM) + END DO +C +C Go back for next species. +C +c write(*,'(f10.2,I4,A12,4E15.4)') T,ISPEC,SPLIST(ISPEC), +c * PART(ISPEC), +c * KT(ISPEC),IT(ISPEC),KT(ISPEC)/MAX(IT(ISPEC),1.D-30) + 4 CONTINUE +c write(*,*) 'GAS completed',TEMP,KBOL,Pgas,Pelec,NLIST +c stop +c return +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c close(13) +c stop +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + NEQ=JATOM+1 +C================================== +C== End of species list parsing. == +C================================== +C +C Print diagnostic: neutral fractions. +C +c write(*,*) 'Reciprocal Neutral Fractions' +c do 850 i=1,JATOM/7 +c write(*,860) (jeff(iatom(j)),j=7*i-6,7*i) +c850 continue +c860 format(1p7e10.3,a) +c if(JATOM.gt.7*(JATOM/7)) write(*,860) +c * (jeff(iatom(j)),j=7*(JATOM/7)+1,JATOM) +c do 52 i=1,nlist-1 +c 52 write(*,'(I4,1P2E12.4,3I3,A6,0Pf8.2,8I4)') +c * i,IT(i),KT(i),NCH(i),NTOT(i),NEL(i),SPLIST(i),AWT(i), +c * (ZAT(j,i),NAT(j,i),j=1,NEL(i)) +C================================================================ +C== UPDATE MAIN ARRAYS == +C================================================================ +c +c Make the initial estimate of the partial pressures for neutral atoms. These +c pressures are used as input to the linear solver. When only abundances are +c considered, the largest errors occur for low ionization elements, which can +c be highly ionized at low electron pressures. Thus, we apply a correction +c to recover the neutral fraction for each atom. The neutral fraction only +c corrects for losses into ionization states included in the species list. +c When the ionization correction is included, the largest error in the inital +c guess for carbon, which has unaccounted for losses into CO. Late in the +c convergence process, nitrogen becomes the dominant source of error. +c + DO 5 J=1,JATOM + P(J)=PG*ABUND(IATOM(J))/RNF(IATOM(J)) + ISPEC=INDSP(J) + PP0(ISPEC)=P(J) + 5 CONTINUE +c +c Make an initial guess at the balance between H and H2. +c Assumes pressures of species other than H, H2, He, and Ne are negligible. +c Constraints: +c KT(IIH2)*PP(IIH2)=P(1)**2 <-- chemical equilibrium +c P(1)+2*PP(IIH2)=ABUND(1)*(PG-PE) <-- H particle conservation +c + IF(IIH2.GT.0) THEN + PHyd=0.5*(-KT(IIH2)+SQRT(KT(IIH2)**2 + & +4.0*KT(IIH2)*(PG-PE-P(2)-P(10)))) + ELSE + PHyd=(PG-PE)*ABUND(1) + ENDIF +c IF(PHyd.GT.0.) P(1)=PHyd +c +c Make an initial guess at the balance between C, O, CO, and H2O. +c Constraints: +c KT(IICO)*PP(IICO)=P(6)*P(8) <-- chemical equilibrium +c KT(IIH2O)*PP(IIH2O)=P(1)**2*P(8) <-- chemical equilibrium +c PTOTH=P(1)+2*PP(IIH2) <-- defines density of H nuclei +c PTOTC=P(6)+PP(IICO) <-- defines density of C nuclei +c PTOTO=P(8)+PP(IICO)+PP(IIH2O) <-- defines density of O nuclei +c PTOTC=PTOTH*ABUND(6)/ABUND(1) <-- abundance constraint +c PTOTO=PTOTH*ABUND(8)/ABUND(1) <-- abundance constraint +c + PTOTH=P(1) + IF(IIH2.GT.0) PTOTH=PTOTH+2.0*P(1)**2/KT(IIH2) + PTOTC=PTOTH*ABUND(6)/ABUND(1) + PTOTO=PTOTH*ABUND(8)/ABUND(1) + IF(IIH2O.GT.0) THEN + WATCOR=1.0+P(1)**2/KT(IIH2O) + AQUAD=1.0/WATCOR + IF(IICO.GT.0) THEN + BQUAD=KT(IICO)+(PTOTO-PTOTC)/WATCOR + CQUAD=-KT(IICO)*PTOTC +c P(6)=(-BQUAD+SQRT(BQUAD**2-4.0*AQUAD*CQUAD))/(2.0*AQUAD) +c P(8)=(P(6)+PTOTO-PTOTC)/WATCOR + ELSE +c P(6)=PTOTC +c P(8)=PTOTO + ENDIF + ELSE +c P(6)=PTOTC +c P(8)=PTOTO + ENDIF +c IF(P(6).LE.0.) P(6)=PTOTC +c IF(P(8).LE.0.) P(8)=PTOTO + PE0=PE + NAMEMX=BLANK + DELMAX=0.0D0 +c COMPZ=0.0D0 +c PZS=0.0D0 +c write(*,*) SPLIST(1),P(1),SPLIST(IIH2),P(IIH2), +c * SPLIST(IIH2+1),P(IIH2+1), +c * SPLIST(IIH2+2),P(IIH2+2) +c DO 6 J=1,JATOM +c NN=INDSP(J) +c IF(IPR(NN).NE.2) GOTO 3 +c NNP=INDX(3,ITAB(ZAT(1,NN)),1,1,1) +c COMPZ=COMPZ+ABUND(IATOM(J)) +c IF(PE.EQ.0.0D0) PZS= PZS + P(J) +c IF(PE.GT.0.0D0) PZS= PZS + (1.0D0+IT(NNP)/PE)*P(J) +c 6 CONTINUE +c do J=1,JATOM +c write(*,*) J,P(J),ABUND(IATOM(J)),SPLIST(INDSP(J)) +c enddo +c write(*,*) JATOM+1,PE,'e-' +c stop +C================================================================ +C== MAIN LOOP: FILL LINEARIZED COEFFICIENT MATRIX AND RHS VECTOR, +C== AND SOLVE SYSTEM FOR PARTIAL PRESSURE CORRECTIONS. == +C== ISOLV=1: LINEARIZE ONLY THE PARTIAL PRESSURES OF THE NEUTRAL= +C== ATOMS FOR WHICH IPR(J)=1 (MAJOR SPECIES). THE ELECTRON == +C== PRESSURE PE IS ASSUMED TO BE GIVEN IN THIS CASE, AND SO IS == +C== NOT INCLUDED IN THE LINEARIZATION. THIS IS NECESSARY SINCE == +C== MOST OF THESE ELECTRONS (AT COOL TEMPS.) ORIGINATE FROM == +C== ELEMENTS NOT CONSIDERED IN THE LINEARIZATION. IN ORDER TO == +C== OBTAIN A GOOD VALUE FOR PE IN THE FIRST PLACE, IT IS == +C== NECESSARY TO CALL GAS WITH ISOLV=2. == +C== ISOLV=2: THIS LINEARIZES THE PARTIAL PRESSURES OF THE NEUTRAL +C== ATOMS FOR WHICH IPR(J)=1 OR 2. THIS LIST OF ELEMENTS SHOULD== +C== INCLUDE ALL THE SIGNIFICANT CONTRIBUTORS TO THE TOTAL == +C== PRESSURE PG, AS WELL AS THE ELECTON PRESSURE PE. ANY ELEMENT= +C== (IPR(J)=3) NOT INCLUDED IS ASSUMED TO HAVE A NEGLIGIBLE == +C== EFFECT ON BOTH P AND PE. == +C== IN BOTH CASES, THE PARTIAL PRESSURES OF THE NEUTRAL ATOMS == +C== FOR ELEMENTS NOT INCLUDED IN THE LINEARIZATION ARE == +C== CALCULATED DIRECTLY FROM THE NOW DETERMINED PRESSURES OF == +C== THE LINEARIZED ELEMENTS. == +C================================================================ + NGIT=0 + RHSTOT=1.D99 +C +C Top of loop in which linearized equations are solved recursively. +C + REPEAT=0 + KMAX=1 + 7 IF(NGIT.GE.MAXIT) THEN + WRITE(*,208) + 208 FORMAT('*** ERROR: TOO MANY ITERATIONS IN ROUTINE "GAS"') + WRITE(*,203) NGIT,NAMEMX,DELMAX,PE,B(KMAX),P(KMAX),RHSTOT + write(*,*) TEMP,PG,P(1),XNATOM,XNELEC + STOP + END IF + NGIT=NGIT+1 + P(NEQ)=PE + + SCALE=10.D0 + IDIR=0 + 9 CALL EOSFCN(NEQ,P,B,A,1,PG,NCH,NLIST, + * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) + +c write(*,*) 'Pe,SCALE,B(1),Pg=',PE,SCALE,B(1),PG,NGIT + + IF(B(1).GT.1.D2) THEN + IF(IDIR.NE.-1) THEN + SCALE=SQRT(SCALE) + IDIR=-1 + ENDIF +C +C Neutral atomic pressures are too high. Scale them down until +C partical conservation equation will become negative +C + DO J=1,NEQ-1 + P(J)=P(J)/SCALE + ENDDO + GOTO 9 + ELSE IF(B(1).LT.-1.D2) THEN + IF(IDIR.NE.1) THEN + SCALE=SQRT(SCALE) + IDIR=1 + ENDIF +C +C Neutral atomic pressures are too low. Scale them up until +C partical conservation equation will become negative +C + DO J=1,NEQ-1 + P(J)=P(J)*SCALE + ENDDO + GOTO 9 + ENDIF + + CALL EOSFCN(NEQ,P,B,A,2,PG,NCH,NLIST, + * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) +C================================================================ +C== NOW SOLVE THE LINEARIZED EQUATIONS (USING ROUTINE "LINEQ") == +C================================================================ + IF(PRINT) THEN + WRITE(*,200) NGIT + 200 FORMAT('LOG OF COEFFICIENT MATRIX AT ITERATION #',I5//) + KK=MIN(30,NEQ-1) + WRITE(*,201) (SPLIST(INDSP(K)),K=1,KK-1),'e-','RHS' + 201 FORMAT(4x,31(1x,a3,2x)) + DO I=1,KK-1 + DO J=1,KK-1 + AL(J)=LOG10(ABS(A(J,I))+1.0D-50) + END DO + AL(KK)=LOG10(ABS(A(NEQ,I))+1.0D-50) + AL(KK+1)=LOG10(ABS(B(I))+1.0D-50) + NAMET=SPLIST(INDSP(I)) + WRITE(*,202) NAMET,(AL(J),J=1,KK+1) + END DO + DO J=1,KK-1 + AL(J)=LOG10(ABS(A(J,NEQ))+1.0D-50) + END DO + AL(KK)=LOG10(ABS(A(NEQ,NEQ))+1.0D-50) + AL(KK+1)=LOG10(ABS(B(NEQ))+1.0D-50) + NAMET='e-' + WRITE(*,202) NAMET,(AL(J),J=1,KK+1) + 202 FORMAT(A2,31F6.1) + WRITE(*,'(/)') +c stop + END IF +C +C Save a copy of the RHS for future step refinement +C + DO I=1,NEQ + RHS(I)=B(I) + END DO + RHSTOT=myDASUM(NEQ,RHS,1) +C +C Solve linear system for corrections +C In order not to solve for Pelect, one should use NEQ-1 as the first +C argument. NEQ solves the whole system including electron pressure +C +c +c Using LAPACK routine +c +c open(unit=4,file='dump.bin',form='UNFORMATTED') +c write(4) NEQ +c write(4) ((A(i,j),i=1,NEQ),j=1,NEQ) +c write(4) (B(i),i=1,NEQ) + CALL myDGESVX('E','N',NEQ,1,A,ELEDIM+1,AA,ELEDIM+1,IPIV,EQUED, + * RSCL,CSCL,B,ELEDIM+1,BB,ELEDIM+1,RCOND,FERR,BERR, + * WORK,IWORK,INFO) +c write(4) (BB(i),i=1,NEQ) +c stop + CALL xDCOPY(NEQ,BB,1,B,1) +c DO I=1,NEQ +c B(I)=BB(I) +c END DO +c +c The same thing using LINEQ2 or LINEQ and BLAS 2/3 +c open(unit=4,file='dump.bin',form='UNFORMATTED') +c write(4) NEQ,((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) +c close(4) +c CALL LINEQ(NEQ,1,A,ELEDIM+1,IPIV,B,ELEDIM+1,INFO) + IF(INFO.NE.0) THEN + IF(REPEAT.LT.2) THEN + DO J=1,NEQ-1 + P(J)=P(J)*0.999D0 + END DO + REPEAT=REPEAT+1 + GO TO 7 + ELSE IF(REPEAT.LT.4) THEN + DO J=1,NEQ-1 + P(J)=P(J)*1.001D0 + END DO + REPEAT=REPEAT+1 + GO TO 7 + ELSE + WRITE(*,*) 'EOS: LINEQ failed to solved for corrections to' + WRITE(*,*) ' the partial pressures. Matrix is degenerate' + WRITE(*,*) ' Temp=',TEMP,', Natom=',XNATOM,', Nelec=', + * XNELEC + WRITE(*,*) ' INFO=',INFO,' Iter=',NGIT,' EQUED=',EQUED +cc open(unit=4,file='dump.bin',form='UNFORMATTED') +cc write(4) NEQ,((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) +cc close(4) +cc write(1) 0 +cc close(1) +c STOP + CALL myDGESVX('E','N',NEQ-1,1,A,ELEDIM+1,AA,ELEDIM+1,IPIV, + * EQUED,RSCL,CSCL,B,ELEDIM+1,BB,ELEDIM+1,RCOND, + * FERR,BERR,WORK,IWORK,INFO) + CALL xDCOPY(NEQ,BB,1,B,1) +c DO J=1,NEQ +c B(J)=BB(J) +c END DO + PTOT=0.D0 + DO J=1,NEQ-1 + PTOT=PTOT+P(J) + END DO + PE=MAX(PG-PTOT,1.D-20) + END IF + END IF + REPEAT=0 + +c +C================================================================= +C== FINALLY, UPDATE THE PARTIAL PRESSURES FOR THE MAJOR SPECIES == +C== BY ADDING THE PRESSURE CORRECTIONS OBTAINED FOR EACH ATOM == +C== FROM THE LINEARIZATION PROCEDURE. == +C================================================================= + DELMAX=-1.0D0 + KMAX=1 + DO 31 K=1,NEQ + ISPEC=INDSP(K) +C +C Compute the maximum correction in order to computer the under-relaxation factor +C + DP=B(K) + DELP=ABS(DP/MAX(P(K),1.D-50)) + IF(DELP.GT.DELMAX) THEN + DELMAX=DELP + END IF + 31 CONTINUE +C +C Under-relaxation factor +C + FACTOR=0.2D0/(DELMAX+0.2D0) +c FACTOR=1.D0 +C +C Apply corrections +C + DELMAX=-1.0D0 + KMAX=1 + DO 32 K=1,JATOM + ISPEC=INDSP(K) +C +C Restrict the correction to avoid getting negative pressures +C + PNEW=P(K)-B(K)*FACTOR + IF(PNEW.LT.0.D0) PNEW=MIN(MIN(P(K),ABS(PNEW)),PG) +c IF(PNEW.LT.0.D0) PNEW=ABS(PNEW) + DP=PNEW-P(K) + IF(ABS(DP).GT.1.D-15) DP=DP*MIN(1.D0,0.4D0*P(K)/ABS(DP)) + P(K)=PNEW + DELP=ABS(DP/MAX(P(K),1.D-50)) + IF(DELP.GT.DELMAX) THEN + NAMEMX=SPLIST(ISPEC) + DELMAX=DELP + KMAX=K + END IF + 32 CONTINUE + +c PENEW=BBB(NEQ) + PENEW=PE-B(NEQ)*FACTOR +c write(*,*) NEQ,PE,PENEW,B(NEQ),NGIT + IF(PENEW.LT.0.D0) PENEW=MIN(PE,ABS(PENEW)) +c IF(PENEW.LT.0.D0) PENEW=ABS(PENEW) + DPE=PENEW-PE + IF(ABS(DPE).GT.1.D-15) DPE=DPE*MIN(1.D0,0.4D0*PE/ABS(DPE)) + PE=PENEW + IF(ABS(PE/PG).GE.1.0D-15) THEN + DELPE=ABS(DPE/PE) + IF(DELPE.GT.DELMAX) NAMEMX=ENAME + IF(DELPE.GT.DELMAX) DELMAX=DELPE + END IF +C================================================================ +C== PRINT OUT SUMMARY LINE FOR EACH ITERATION == +C================================================================ + PTOT=PE + PQ=0.0D0 +c write(*,*) 0,'e-',PE,PTOT,PG,NGIT + DO ISPEC=1,NLIST-1 + NELT=NEL(ISPEC) + NQ=NCH(ISPEC) + PF=LOG(MAX(IT(ISPEC),1.D-115))-LOG(KT(ISPEC))- + - LOG(MAX(PE,1.D-115))*NQ + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) + PF=PF+LOG(MAX(P(J),1.D-115))*NAT(I,ISPEC) + ENDDO +c PENQ=1.0D0 +c IF(PE.GT.0.0D0.AND.NQ.NE.0) PENQ=PE**NQ +c PP(ISPEC)=IT(ISPEC)/(KT(ISPEC)*PENQ)*PF + PP(ISPEC)=EXP(PF) + PTOT=PTOT+PP(ISPEC) + PQ=PQ+NQ*PP(ISPEC) +c write(*,*) ISPEC,SPLIST(ISPEC),PP(ISPEC),PTOT,PG + ENDDO +c stop + DPTOT=DABS(PTOT-PG)/PG + DPQ=DABS(PE-PQ)/PG +c write(*,*) PG,PTOT,DELMAX,DPTOT,DPQ,FACTOR + IF(PRINT) THEN + WRITE(*,203) NGIT,NAMEMX,DELMAX,PE,B(KMAX),P(KMAX), + * PTOT/TEMP/KBOL,DPTOT,PE/TEMP/KBOL,DPQ + 203 FORMAT(I10,2X,A8,1P9E11.3) + END IF + IF((DPTOT.GT.TOL.OR.DPQ.GT.TOL.OR.DELMAX.GT.TOL) + * .AND.NGIT.LT.MAXIT) GOTO 7 +C +C Bottom of the loop in which linearized equations are solved recursively. +C +C================================================================ +C== CALCULATE FINAL PARTIAL PRESSURES AFTER CONVERGENCE OBTAINED= +C================================================================ + PTOT=PE + PD=0.0D0 + PU=0.0D0 + PU=PE*0.000548597D0 + PQ=0.0D0 + DO 34 ISPEC=1,NLIST-1 + NELT=NEL(ISPEC) + NQ=NCH(ISPEC) + PF=1.0D0 + DO 33 I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) + PF=PF*P(J)**NAT(I,ISPEC) + 33 CONTINUE + PENQ=1.0D0 + IF(PE.GT.0.0D0) PENQ=PE**NQ + PP(ISPEC)=IT(ISPEC)/(KT(ISPEC)*PENQ)*PF + PTOT=PTOT+PP(ISPEC) + PD=PD+NTOT(ISPEC)*PP(ISPEC) + PQ=PQ+NQ*PP(ISPEC) + PU=PU+AWT(ISPEC)*PP(ISPEC) + 34 CONTINUE + PP(NLIST)=PE + PDTOT=PD+PE + DPTOT=DABS(PTOT-PG)/PG + DPQ=DABS(PQ-PE)/PG + GMU=PU/PTOT + ND=PTOT/(TEMP*KBOL) + RHO=ND*GMU*HMASS + XNE=PE/(TEMP*KBOL) +C================================================================ +C== WRITE OUT FINAL PARTIAL PRESSURES == +C================================================================ + IF(PRINT) THEN +c IF(myDASUM(NLIST-1,PP,1)+PE.GT.PG*1.01D0) THEN + write(*,'(''AFTER '',I3,'' iterations. Max change of:'',G10.3, + # '' in element:'',A)') NGIT,DELMAX,NAMEMX + WRITE(*,'(''AFTER '',I3,'' ITERATIONS WITH ''/ + # ''T='',1PE10.3,'' P='',E10.3)') NGIT,TEMP, + # myDASUM(NLIST-1,PP,1)+PE + WRITE(*,'(''PDTOT='',1PE10.3,'' DPTOT='',E10.3, + # '' DPQ='',E10.3,'' Nelectron='',E10.3,'' cm^3''/ + # '' Nparticle='',1PE10.3,'' cm^3 Mean At.Wt.='', + # 0PF7.3,'' Density='',1PE10.3,'' g/cm^3''// + # '' # Species Abundance Initial P Final P'', + # '' IT KT pf''/)') + # PDTOT,DPTOT,DPQ,XNE,ND-XNE,GMU,RHO + NSP1=NLIST + DO 35 ISPEC=1,NLIST-1 + IF(TYPE(ISPEC).NE.1) THEN + WRITE(*,206) ISPEC,SPLIST(ISPEC),PP0(ISPEC),PP(ISPEC), + # IT(ISPEC),KT(ISPEC),PART(ISPEC) + 206 FORMAT(I3,1X,A8,11X,1P5E11.3) + ELSE + J=IAT(ISPEC) + WRITE(*,207) ISPEC,splist(ISPEC),ABUND(IATOM(J)),PP0(ISPEC), + # PP(ISPEC),IT(ISPEC),KT(ISPEC),PART(ISPEC) + 207 FORMAT(I3,1X,A8,1P6E11.3) + END IF + 35 CONTINUE + WRITE(*,206) NSP1,ENAME,PE0,PE + WRITE(*,*) JDAMAX(NLIST-1,PP,1),SPLIST(JDAMAX(NLIST-1,PP,1)) +c stop + END IF +C +C Fill up the output array and set up flags +C PNOTE is the partial pressure due to everything except electrons. +C XNA is the number density of everything except electrons. +C + PNOTE=0.D0 + DO 36 ISPEC=1,NLIST-1 + IF(PART(ISPEC).GT.0.) THEN + IF(PP(ISPEC)/KBOL/TEMP.GE.1.D-20) THEN +c XNPF(ISPEC)=PP(ISPEC)/(KBOL*TEMP*PART(ISPEC)) + XNPF(ISPEC)=PP(ISPEC)/(KBOL*TEMP) + ELSE + XNPF(ISPEC)=0.0 + END IF + PFUNC(ISPEC)=PART(ISPEC) + ELSE + XNPF(ISPEC)=0. + PFUNC(ISPEC)=1. + END IF + PNOTE=PNOTE+PP(ISPEC) +c write(*,*) ISPEC,PNOTE,PP(ISPEC),SPLIST(ISPEC) +c write(*,*) ISPEC,SPLIST(ISPEC),PFUNC(ISPEC) + 36 CONTINUE +c write(*,*) 'e-',XNE +c stop + XNPF(NLIST)=XNE + PFUNC(NLIST)=1.0 + XTOTAL=PD/(KBOL*TEMP) + XNA=PNOTE/(KBOL*TEMP) + Pgnew=PTOT +C + RETURN + END + +C========================================================================= +C LOGARITHMIC version: the solution is found for the logs of ficticious +C partial pressures. +C GAS: Determines the equilibrium ionization and partial pressure for every +C atom and molecule in the species list, assuming no other species are +C present. Temperature, total pressure, and elemental abundances must +C be specified, but all atomic and molecular constants are determined +C internally. +C +C Inputs: +C TEMP [real] Temperature (in K) which is to be used in calculating the +C equilibrium constants and partition functions. +C XNELEC [real] Estimated electron number density (in 1/cm^3) +C XNATOM [real] Number density (in 1/cm^3) of all particles other than +C electrons (i.e. atoms or molecules), used to calculate total pressure? +C ABUND [real array(ELESIZ)] The fraction of all atomic species with respect +C to the total number of atomic nuclei in any form. Thus, hydrogen has +C an abundance slightly less than 1, molecules contain multiple atomic +C nuclei each of which contributes separately to the "total number of +C atomic nuclei", and ionization state and electrons are irrelevant. +C All abundances should be greater than or equal to 0 and less than or +C equal to 1. Value outside this range generate a fatal error. A warning +C is issued if the sum of ABUND is not equal to 1. Atomic number is used +C to index a particular element, e.g. ABUND(26) corresponds to iron. +C SPLIST [character*(*) array(NLIST)] List of species to consider in +C solving for the molecular equilibrium, including both the base set, +C plus any additional species that occur in the line list. +C NLIST [integer] the number of valid species in SPLIST. +C TOL [real] iterative solution of the population equations terminates +C successfully when the largest fractional change in pressure for all +C species (including electrons) drops below this "tolerance". +C Outputs: +C XNE [real] electron number density (in 1/cm^3) determined in GAS routine. +C AWT [real*8] atomic weights of each species +C + SUBROUTINE lnGAS(TEMP,Pgas,Pelec,ABUND,ELEMEN,AMASS,ELESIZ, + * TOL,SPLIST,NLIST,XNE,XNA,RHO,Pgnew, + * XNPF,PFUNC,POTION,XTOTAL,AWT,NGIT, + * FAILED) +c SUBROUTINE lnGAS(TEMP,XNELEC,XNATOM,ABUND,ELEMEN,AMASS,ELESIZ, +c * TOL,SPLIST,NLIST, +c * XNE,XNA,RHO,XNPF,PFUNC,POTION,XTOTAL,AWT,NGIT, +c * FAILED) + + IMPLICIT NONE + INCLUDE 'SIZES.EOS' +C + CHARACTER ENAME*(SPCHAR),BLANK*1 + INTEGER MAXIT,MAXREF + DOUBLE PRECISION KBOL,HMASS,AMULOG + PARAMETER (BLANK=' ',ENAME='e-',KBOL=1.38065D-16,MAXIT=10000, + * HMASS=1.66053D-24,AMULOG=-23.779751D0,MAXREF=10) + + LOGICAL PRINT,FAILED + + INTEGER NLIST,ELESIZ + CHARACTER*(SPCHAR) SPLIST(NLIST) + CHARACTER*(3) ELEMEN(ELESIZ) + REAL ABUND(ELESIZ),AMASS(ELESIZ) + + CHARACTER NAMEMX*(SPCHAR),NAMET*(SPCHAR) + INTEGER JATOM, TYPE(SPLSIZ-1),NCH(SPLSIZ-1),IATOM(ELEDIM), + * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), + * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) + REAL T,TEMP,XNELEC,XNATOM,TOL,XNE,XNA,RHO,Pgas,Pelec,Pgnew, + * POTI(IONSIZ),XNPF(*),PFUNC(*),POTION(*),XTOTAL + DOUBLE PRECISION FRACT(IONSIZ),IT(SPLSIZ-1),KT(SPLSIZ-1), + * AWT(SPLSIZ-1) + + DOUBLE PRECISION A(ELEDIM+1,ELEDIM+1),RHS(ELEDIM+1), + * AA(ELEDIM+1,ELEDIM+1), + * B(ELEDIM+1),BB(ELEDIM+1), + * P(ELEDIM+1),PP(SPLSIZ-1),PP0(SPLSIZ-1),PART(SPLSIZ-1),ND + + DOUBLE PRECISION PE,PG,PF,PNEW,PENEW,DP,DPE,PION,PARTN +c DOUBLE PRECISION AT,BT,PN,DPF(4),CRATIO,BBB(ELEDIM+1), +c * PENQ,DPP,DPPE + DOUBLE PRECISION RNF(ELEDIM),AL(ELEDIM+1) + INTEGER NELM,NCHG,ANUM(4),NATM(4),IPIV(ELEDIM+1),IWORK(ELEDIM+1), + * INFO,ISPEC,NSP1,NELT,NQ,K,KK,IDIR,KMAX,I,J,NEQ,IELM,NP, + * IIH2,IICO,IIH2O,NGIT,REPEAT + DOUBLE PRECISION RATIOM,QPRD,RHSTOT,SCALE,FACTOR,PNOTE,PDTOT,PU, + * PD,GMU,PTOT,DELP,DELPE,PQ,RCOND,myDASUM,DELMAX,PE0,PTOTH, + * PHyd,PTOTC,PTOTO,WATCOR,AQUAD,BQUAD,CQUAD,DPQ,DPTOT,RENORM +c DOUBLE PRECISION DUMMY,SCOLD,RHS0,RHS1,RHS2 + +c DOUBLE PRECISION BOLD(ELEDIM+1),S(ELEDIM+1),GAMMA,BNORM,BOLDN + DOUBLE PRECISION RSCL(ELEDIM+1),CSCL(ELEDIM+1) +c DOUBLE PRECISION ROWCND,COLCND,AMX + DOUBLE PRECISION FERR(1),BERR(1),WORK(5*(ELEDIM+1)) + CHARACTER*1 EQUED + LOGICAL BARKLEM + EXTERNAL myDASUM + + INTEGER NFIELDS + PARAMETER (NFIELDS=40) + CHARACTER*(*) FORMAT201,FORMAT202 +c CHARACTER*(*) AFIELDS +c PARAMETER (AFIELDS=CHAR(NFIELDS/10+ICHAR('0'))// +c * CHAR(MOD(NFIELDS,10)+ICHAR('0'))) +c PARAMETER (FORMAT201='(4x,'//AFIELDS//'(1X,A3,2X))') +c PARAMETER (FORMAT202='(A2,'//AFIELDS//'F6.1)') + PARAMETER (FORMAT201='(4x,48(1X,A3,2X))') + PARAMETER (FORMAT202='(A2,48F6.1)') + +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c real ttt(101) +c real*8 Kttt(101) +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +C +C Initialize the Reciprocal Neutral Fraction (RNF). The RNF is used to +C adjust the initial neutral atomic partial pressures used in the linear +C solver. Originally, atomic species were assumed to be predominantly +C neutral, but at low electron pressures, this is a poor assumption for +C species with low ionization potentials. +C + DO I=1,ELEDIM + RNF(I)=1.0D0 + END DO +C +C Total gas and electron pressure +C +c T=MAX(1200.,TEMP) + T=TEMP + PG=Pgas + PE=Pelec + XNELEC=PE/(KBOL*TEMP) + XNATOM=PG/(KBOL*TEMP) +C +C Avoid unpleasant surprises +C + if(PG.GT.PE) THEN + XNATOM=XNATOM-XNELEC + ELSE + XNELEC=XNATOM*0.01 + END IF +c PG=(XNATOM+XNELEC)*KBOL*TEMP +c PE=XNELEC*KBOL*TEMP +C +C Calculate equilibrium constants for each species in list (except 'e-'). +C +c PRINT=.TRUE. + PRINT=.FALSE. + PION=0 + IIH2=0 + IICO=0 + IIH2O=0 + JATOM=0 + NP=0 +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c open(13,file='KT_eos.dat',FORM='UNFORMATTED',STATUS='UNKNOWN') +c write(13) NLIST,LEN(SPLIST(1)) +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + DO 4 ISPEC=1,NLIST-1 + PP0(ISPEC)=0.D0 + CALL MPARSE(ELEMEN,SPLIST(ISPEC),NELM,NCHG,ANUM,NATM,ELESIZ) +c write(*,*) ISPEC,'"'//SPLIST(ISPEC)//'"',NELM,NCHG, +c * ANUM,NATM,ELESIZ + IF(NCHG.EQ.0) NP=ISPEC + IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.EQ.0) THEN +C +C Neutral atom +C + TYPE(ISPEC)=1 + KT(ISPEC)=1.0 + IT(ISPEC)=1.0 + JATOM=JATOM+1 + IF(JATOM.GT.ELEDIM) THEN + write(*,'(a,2i4)') 'gas: too many element types,' // + * ' increase ELEDIM:',ELEDIM,JATOM + stop + END IF + IATOM(JATOM)=ANUM(1) + INDSP(JATOM)=ISPEC + IAT(ISPEC)=JATOM + AWT(ISPEC)=AMASS(ANUM(1)) + INDZAT(ANUM(1))=JATOM + NTOT(ISPEC)=1 + CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + PART(ISPEC)=FRACT(1) + POTION(ISPEC)=POTI(1) + ELSE IF(NELM.EQ.1.AND.NATM(1).EQ.1.AND.NCHG.NE.0) THEN +C +C Ionized atom +C + TYPE(ISPEC)=3 + IF(NCHG.GT.0) THEN + CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,2) + IT(ISPEC)=FRACT(NCHG+1)/FRACT(1)*PE**NCHG + RNF(ANUM(1))=RNF(ANUM(1))+FRACT(NCHG+1)/FRACT(1) +c if(ANUM(1).eq.26) write(*,*) SPLIST(ISPEC),NCHG, +c * (FRACT(I),I=1,IONSIZ) + CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + PART(ISPEC)=FRACT(NCHG+1) +c if(ANUM(1).eq.62) write(*,*) 'pf: ',SPLIST(ISPEC),NCHG,FRACT + POTION(ISPEC)=POTI(NCHG+1) + KT(ISPEC)=1.0 + ELSE IF(NCHG.LT.0) THEN +C +C Negative ions +C + CALL XSAHA(ANUM(1),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + PARTN=FRACT(1) + CALL NEGION(ANUM(1),TEMP,PARTN,IT(ISPEC), + * PART(ISPEC),POTION(ISPEC),BARKLEM) + END IF +C + KT(ISPEC)=1.D0 + AWT(ISPEC)=AMASS(ANUM(1)) + NTOT(ISPEC)=1 + ELSE IF(NELM.GT.1.OR.NATM(1).GT.1) THEN +C +C Neutral or ionized molecule +C + TYPE(ISPEC)=2 +C +C Calculate mass ratio (RATIOM) and partition function product (QPRD) +C needed by MOLCON. See MOLCON header for decription of these quantities. +C While we are at it, calculate the atomic weight (AWT) of the molecule +C and the total number of atoms (NTOT) of any type in the molecule. +C + NTOT(ISPEC)=0 + AWT(ISPEC)=0.0D0 + RATIOM=0.0D0 +C +C Fixed the partition function ratio for ionized molecules. +C Now we start with a product of partition functions for free +C electrons in denominator. NP 29-12-2006. + IF(NCHG.LE.0) THEN + QPRD=0.0D0 + ELSE + QPRD=-NCHG*LOG10(2.0) + ENDIF + DO IELM=1,NELM + NTOT(ISPEC)=NTOT(ISPEC)+NATM(IELM) + AWT(ISPEC)=AWT(ISPEC)+NATM(IELM)*AMASS(ANUM(IELM)) + RATIOM=RATIOM+NATM(IELM)*LOG10(AMASS(ANUM(IELM))) + CALL XSAHA(ANUM(IELM),T,XNELEC,XNATOM,IONSIZ,POTI,FRACT,3) + IF(SPLIST(ISPEC).EQ.'H2') IIH2=ISPEC + IF(SPLIST(ISPEC).EQ.'CO') IICO=ISPEC + IF(SPLIST(ISPEC).EQ.'H2O') IIH2O=ISPEC +c if(splist(ispec).eq.'N2')write(*,*) +c * anum(ielm),(fract(i),i=1,2) + QPRD=QPRD+NATM(IELM)*LOG10(FRACT(1)) + END DO + RATIOM=RATIOM-LOG10(AWT(ISPEC))+(NTOT(ISPEC)-1)*AMULOG +C +C Now get the molecular constants from MOLCON. +C + CALL MOLCON(SPLIST(ISPEC),TEMP,NTOT(ISPEC),RATIOM,QPRD, + * KT(ISPEC),PART(ISPEC),PION,BARKLEM) +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c do ittt=0,100 +c ttt(ittt+1)=20.*ittt+1000. +c CALL MOLCON(SPLIST(ISPEC),ttt(ittt+1),NTOT(ISPEC), +c * RATIOM,QPRD,Kttt(ittt+1),PART(ISPEC),PION) +c END DO +c write(13) SPLIST(ispec),ttt,Kttt +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +C +C Finally, record the charge state of the molecule. +C + IT(ISPEC)=1.D0 + IF(NCHG.GT.0.AND.BARKLEM) THEN +C +C The first option was used with Sauval & Tatum constants. +C JV fits to NextGen pressures needed IT(ISPEC)=1.0 for positive +C molecular ions. +C +c----------------------------------------------------------------------- +c IF(SPLIST(ISPEC).EQ.'H2+'.OR.SPLIST(ISPEC).EQ.'NO+') THEN +c K=1 +c DO IELM=2,NELM +c IF(POTION(INDSP(ANUM(IELM))).LT.POTION(INDSP(ANUM(K)))) +c * K=IELM +c ENDDO +c IT(ISPEC)=IT(INDSP(ANUM(K))+1) +c KT(ISPEC)=KT(ISPEC)/IT(ISPEC) +c ENDIF +c IT(ISPEC)=1.0 +c----------------------------------------------------------------------- +C +C Positively charged molecules (single charge only!) +C + K=1 + DO IELM=2,NELM + IF(POTION(INDSP(ANUM(IELM))).LT.POTION(INDSP(ANUM(K)))) + * K=IELM + ENDDO + IT(ISPEC)=IT(INDSP(ANUM(K))+1) + ELSE IF(NCHG.LT.0) THEN +C +C Negatively charged molecules (single charge only!) +C Known negatively charged molecules are: +C H2-, CH-, C2-, CN-, OH-, SiH-, HS- +C + IF(SPLIST(ISPEC).EQ.'H2-') THEN + PARTN=PART(INDSP(INDZAT( 1))) + CALL NEGION( 1,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'CH-') THEN + PARTN=PART(INDSP(INDZAT( 6))) + CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'C2-') THEN + PARTN=PART(INDSP(INDZAT( 6))) + CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'CN-') THEN + PARTN=PART(INDSP(INDZAT( 6))) + CALL NEGION( 6,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'OH-') THEN + PARTN=PART(INDSP(INDZAT( 8))) + CALL NEGION( 8,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'SiH-') THEN + PARTN=PART(INDSP(INDZAT(14))) + CALL NEGION(14,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE IF(SPLIST(ISPEC).EQ.'HS-') THEN + PARTN=PART(INDSP(INDZAT(16))) + CALL NEGION(16,TEMP,PARTN,IT(ISPEC),QPRD,POTI(1),BARKLEM) + ELSE + IT(ISPEC)=1.D0 + ENDIF +c IT(ISPEC)=1.D0 + END IF +C +C Store ionization potential (needed e.g. for broadening calculations) +C + IF(PION.GT.0.D0) THEN + POTION(ISPEC)=PION + ELSE +c +c If ionization potential is not available use the one for TiO! +c + POTION(ISPEC)=POTI(1) + ENDIF + ELSE +C +C Fall through to here when the molecular formula doesn't make sense. +C + WRITE(*,*) 'Wrong formula for the species: ',splist(ISPEC) + STOP + END IF +C +C Now save results of MPARSE into arrays. +C + NEL(ISPEC)=NELM + NCH(ISPEC)=NCHG + DO IELM=1,NELM + ZAT(IELM,ISPEC)=ANUM(IELM) +c if(ANUM(IELM).eq.6.or.ANUM(IELM).eq.8) then +c write(*,*) ISPEC,SPLIST(ISPEC),IT(ISPEC),KT(ISPEC) +c endif + NAT(IELM,ISPEC)=NATM(IELM) + END DO +C +C Go back for next species. +C +c write(*,*) ISPEC,SPLIST(ISPEC),IT(ISPEC),KT(ISPEC) +c IT(ISPEC)=MIN(MAX(1.D-250,IT(ISPEC)),1.D250) +c KT(ISPEC)=MIN(MAX(1.D-250,KT(ISPEC)),1.D250) +c write(*,'(f10.2,I4,A12,4E13.4)') TEMP,ISPEC,SPLIST(ISPEC), +c * PART(ISPEC),KT(ISPEC),IT(ISPEC) +c * ,KT(ISPEC)/MAX(IT(ISPEC),1.D-150) + 4 CONTINUE +c RENORM=LOG(SQRT(myDASUM(NLIST-1,KT,1))) +c write(*,*) RENORM +c DO ISPEC=1,NLIST-1 +c KT(ISPEC)=LOG(KT(ISPEC))+RENORM*NTOT(ISPEC) +c END DO + +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +c close(13) +c stop +cC!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + NEQ=JATOM+1 +C================================== +C== End of species list parsing. == +C================================== +C +C Print diagnostic: neutral fractions. +C +c write(*,*) 'Reciprocal Neutral Fractions' +c do 850 i=1,JATOM/7 +c write(*,860) (jeff(iatom(j)),j=7*i-6,7*i) +c850 continue +c860 format(1p,7e10.3,a) +c if(JATOM.gt.7*(JATOM/7)) write(*,860) +c * (jeff(iatom(j)),j=7*(JATOM/7)+1,JATOM) +c do 52 i=1,nlist-1 +c 52 write(*,'(I4,1P2E12.4,3I3,A6,0Pf8.2,8I4)') +c * i,IT(i),KT(i),NCH(i),NTOT(i),NEL(i),SPLIST(i),AWT(i), +c * (ZAT(j,i),NAT(j,i),j=1,NEL(i)) +C================================================================ +C== UPDATE MAIN ARRAYS == +C================================================================ +c +c Make the initial estimate of the partial pressures for neutral atoms. These +c pressures are used as input to the linear solver. When only abundances are +c considered, the largest errors occur for low ionization elements, which can +c be highly ionized at low electron pressures. Thus, we apply a correction +c to recover the neutral fraction for each atom. The neutral fraction only +c corrects for losses into ionization states included in the species list. +c When the ionization correction is included, the largest error in the inital +c guess for carbon, which has unaccounted for losses into CO. Late in the +c convergence process, nitrogen becomes the dominant source of error. +c + DO J=1,JATOM + P(J)=PG*ABUND(IATOM(J))/RNF(IATOM(J)) + ISPEC=INDSP(J) + PP0(ISPEC)=P(J) + END DO +c +c Make an initial guess at the balance between H and H2. +c Assumes pressures of species other than H, H2, He, and Ne are negligible. +c Constraints: +c KT(IIH2)*PP(IIH2)=P(1)**2 <-- chemical equilibrium +c P(1)+2*PP(IIH2)=ABUND(1)*(PG-PE) <-- H particle conservation +c + IF(IIH2.GT.0) THEN + PHyd=0.5*(-KT(IIH2)+SQRT(KT(IIH2)**2 + * +4.0*KT(IIH2)*(PG-PE-P(2)-P(10)))) + ELSE + PHyd=(PG-PE)*ABUND(1) + END IF +c IF(PHyd.GT.0.0.AND.PHyd.LT.Pgas-Pelec) P(1)=PHyd +c +c Make an initial guess at the balance between C, O, CO, and H2O. +c Constraints: +c KT(IICO)*PP(IICO)=P(6)*P(8) <-- chemical equilibrium +c KT(IIH2O)*PP(IIH2O)=P(1)**2*P(8) <-- chemical equilibrium +c PTOTH=P(1)+2*PP(IIH2) <-- defines density of H nuclei +c PTOTC=P(6)+PP(IICO) <-- defines density of C nuclei +c PTOTO=P(8)+PP(IICO)+PP(IIH2O) <-- defines density of O nuclei +c PTOTC=PTOTH*ABUND(6)/ABUND(1) <-- abundance constraint +c PTOTO=PTOTH*ABUND(8)/ABUND(1) <-- abundance constraint +c + PTOTH=P(1) + IF(IIH2.GT.0) PTOTH=PTOTH+2.0*P(1)**2/KT(IIH2) + PTOTC=PTOTH*ABUND(6)/ABUND(1) + PTOTO=PTOTH*ABUND(8)/ABUND(1) + IF(IIH2O.GT.0) THEN + WATCOR=1.0+P(1)**2/KT(IIH2O) + AQUAD=1.0/WATCOR + IF(IICO.GT.0) THEN + BQUAD=KT(IICO)+(PTOTO-PTOTC)/WATCOR + CQUAD=-KT(IICO)*PTOTC +c P(6)=(-BQUAD+SQRT(BQUAD**2-4.0*AQUAD*CQUAD))/(2.0*AQUAD) +c P(8)=(P(6)+PTOTO-PTOTC)/WATCOR + ELSE +c P(6)=PTOTC +c P(8)=PTOTO + END IF + ELSE +c P(6)=PTOTC +c P(8)=PTOTO + END IF +c IF(P(6).LE.0.0.OR.P(6).GT.0.1*P(1)) P(6)=PTOTC +c IF(P(8).LE.0.0.OR.P(8).GT.0.1*P(1)) P(8)=PTOTO + PE0=PE + NAMEMX=BLANK + DELMAX=0.0D0 +c COMPZ=0.0D0 +c PZS=0.0D0 +c DO J=1,JATOM +c NN=INDSP(J) +c IF(IPR(NN).NE.2) GOTO 3 +c NNP=INDX(3,ITAB(ZAT(1,NN)),1,1,1) +c COMPZ=COMPZ+ABUND(IATOM(J)) +c IF(PE.EQ.0.0D0) PZS= PZS + P(J) +c IF(PE.GT.0.0D0) PZS= PZS + (1.0D0+IT(NNP)/PE)*P(J) +c END DO +c do J=1,JATOM +c write(*,*) J,P(J),ABUND(IATOM(J)),SPLIST(INDSP(J)) +c END DO +c write(*,*) JATOM+1,PE,'e-' +c stop +C================================================================ +C== MAIN LOOP: FILL LINEARIZED COEFFICIENT MATRIX AND RHS VECTOR, +C== AND SOLVE SYSTEM FOR PARTIAL PRESSURE CORRECTIONS. == +C== ISOLV=1: LINEARIZE ONLY THE PARTIAL PRESSURES OF THE NEUTRAL= +C== ATOMS FOR WHICH IPR(J)=1 (MAJOR SPECIES). THE ELECTRON == +C== PRESSURE PE IS ASSUMED TO BE GIVEN IN THIS CASE, AND SO IS == +C== NOT INCLUDED IN THE LINEARIZATION. THIS IS NECESSARY SINCE == +C== MOST OF THESE ELECTRONS (AT COOL TEMPS.) ORIGINATE FROM == +C== ELEMENTS NOT CONSIDERED IN THE LINEARIZATION. IN ORDER TO == +C== OBTAIN A GOOD VALUE FOR PE IN THE FIRST PLACE, IT IS == +C== NECESSARY TO CALL GAS WITH ISOLV=2. == +C== ISOLV=2: THIS LINEARIZES THE PARTIAL PRESSURES OF THE NEUTRAL +C== ATOMS FOR WHICH IPR(J)=1 OR 2. THIS LIST OF ELEMENTS SHOULD== +C== INCLUDE ALL THE SIGNIFICANT CONTRIBUTORS TO THE TOTAL == +C== PRESSURE PG, AS WELL AS THE ELECTON PRESSURE PE. ANY ELEMENT= +C== (IPR(J)=3) NOT INCLUDED IS ASSUMED TO HAVE A NEGLIGIBLE == +C== EFFECT ON BOTH P AND PE. == +C== IN BOTH CASES, THE PARTIAL PRESSURES OF THE NEUTRAL ATOMS == +C== FOR ELEMENTS NOT INCLUDED IN THE LINEARIZATION ARE == +C== CALCULATED DIRECTLY FROM THE NOW DETERMINED PRESSURES OF == +C== THE LINEARIZED ELEMENTS. == +C================================================================ + FACTOR=1.D0 + NGIT=0 + RHSTOT=1.D99 +c goto 2222 +C +C Top of loop in which linearized equations are solved recursively. +C + KMAX=1 +c PG=PG+myDASUM(NEQ-1,P)*(RENORM-1) + DO J=1,NEQ-1 +c P(J)=LOG(P(J))+RENORM + P(J)=LOG(P(J)) + END DO + PE=LOG(MAX(PE,1.D-150)) +c open(unit=4,file='dump.bin',form='UNFORMATTED') +c write(4) NEQ + REPEAT=0 + 7 IF(NGIT.GE.MAXIT) THEN + WRITE(*,208) + 208 FORMAT('*** ERROR: TOO MANY ITERATIONS IN ROUTINE "GAS"') + WRITE(*,203) NGIT,NAMEMX,DELMAX,PE,B(KMAX),P(KMAX),RHSTOT + write(*,*) TEMP,PG,P(1),XNATOM,XNELEC + STOP + END IF + NGIT=NGIT+1 + P(NEQ)=PE + +c do J=1,NEQ +c p(J)=exp(p(j)) +c enddo +c write(*,*) (P(J),J=1,NEQ) +c CALL lnEOSFCN(NEQ,P,B,A,1,PG,NCH,NLIST, +c * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) +c CALL lnEOSFCN(NEQ,P,B,A,2,PG,NCH,NLIST, +c * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) +c do j=1,NEQ +c SCALE=P(J) +c P(J)=P(J)+0.1d0 +c CALL lnEOSFCN(NEQ,P,BB,A,1,PG,NCH,NLIST, +c * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) +c write(*,*) J,SCALE +c write(*,'(40e10.3)')(a(i,j)-(bb(i)-b(i))/0.1d0 +c * ,i=1,40) +c write(*,'(40e10.3)')(a(i,j),i=1,40) +c write(*,'(40e10.3)')((bb(i)-b(i))/0.1d0,i=1,40) +c write(*,'(40e10.3)')(bb(i),i=1,40) +c P(J)=SCALE +c enddo +c stop + + SCALE=10.D0 + IDIR=0 +c do j=1,NEQ +c write(*,*) J,P(J),PG +c enddo +c write(*,*) B(1),PG + 9 CALL lnEOSFCN(NEQ,P,B,A,1,PG,NCH,NLIST, + * IATOM,INDSP,NAT,ZAT,NTOT, + * NEL,IAT,INDZAT,ABUND,KT,IT) +c write(*,*) SCALE,B(1),PG + IF(B(1).GT.0.001D0*PG) THEN + IF(IDIR.NE.-1) THEN + SCALE=SQRT(SCALE) + IDIR=-1 + END IF +C +C Neutral atomic pressures are too high. Scale them down until +C partical conservation equation will become negative +C + DO J=1,NEQ-1 + P(J)=P(J)-LOG(SCALE) + END DO + GOTO 9 + ELSE IF(B(1).LT.-0.001D0*PG) THEN + IF(IDIR.NE.1) THEN + SCALE=SQRT(SCALE) + IDIR=1 + END IF +C +C Neutral atomic pressures are too low. Scale them up until +C partical conservation equation will become negative +C + DO J=1,NEQ-1 + P(J)=P(J)+LOG(SCALE) + END DO + GOTO 9 + END IF + +c IF(B(1).GT.0.02D0*PG) THEN +c IF(IDIR.NE.1) THEN +c SCALE=SQRT(SCALE) +c IDIR=1 +c END IF +cC +cC Neutral atomic pressures are too high. Scale them down until +cC partical conservation equation will become negative +cC +c DO ISPEC=1,NLIST-1 +c J=0 +c DO I=1,NEL(ISPEC) +c J=J+NAT(I,ISPEC) +c END DO +c write(*,*) ISPEC,SPLIST(ISPEC),J,NCH(ISPEC) +c KT(ISPEC)=KT(ISPEC)*SCALE**J +c IT(ISPEC)=IT(ISPEC)*SCALE**NCH(ISPEC) +c END DO +c GOTO 9 +c ELSE IF(B(1).LT.-0.02D0*PG) THEN +c IF(IDIR.NE.-1) THEN +c SCALE=SQRT(SCALE) +c IDIR=-1 +c END IF +cC +cC Neutral atomic pressures are too low. Scale them up until +cC partical conservation equation will become negative +cC +c DO ISPEC=1,NLIST-1 +c J=0 +c DO I=1,NEL(ISPEC) +c J=J+NAT(I,ISPEC) +c END DO +c KT(ISPEC)=KT(ISPEC)/SCALE**J +c IT(ISPEC)=IT(ISPEC)/SCALE**NCH(ISPEC) +c END DO +c GOTO 9 +c END IF + +c do j=1,NEQ +c write(*,*) J,P(J),PG +c enddo +c write(*,*) B(1),PG + CALL lnEOSFCN(NEQ,P,B,A,2,PG,NCH,NLIST, + * IATOM,INDSP,NAT,ZAT,NTOT, + * NEL,IAT,INDZAT,ABUND,KT,IT) +c DO I=1,NEQ-1 +c WRITE(*,FORMAT202) SPLIST(INDSP(I)),(A(I,J),J=1,NEQ-1),B(I) +c END DO +c stop +C +C================================================================ +C== NOW SOLVE THE LINEARIZED EQUATIONS (USING ROUTINE "LINEQ") == +C================================================================ + IF(PRINT) THEN + WRITE(*,200) NGIT + 200 FORMAT('LOG OF COEFFICIENT MATRIX AT ITERATION #',I5/) + KK=MIN(NFIELDS,NEQ-1) + WRITE(*,FORMAT201) (SPLIST(INDSP(K)),K=1,KK-1),'e-','RHS' + DO I=1,KK-1 + DO J=1,KK-1 + AL(J)=LOG10(ABS(A(J,I))+1.0D-50) + END DO + AL(KK)=LOG10(ABS(A(NEQ,I))+1.0D-50) + AL(KK+1)=LOG10(ABS(B(I))+1.0D-50) + NAMET=SPLIST(INDSP(I)) + WRITE(*,FORMAT202) NAMET,(AL(J),J=1,KK+1) + END DO + DO J=1,KK-1 + AL(J)=LOG10(ABS(A(J,NEQ))+1.0D-50) + END DO + AL(KK)=LOG10(ABS(A(NEQ,NEQ))+1.0D-50) + AL(KK+1)=LOG10(ABS(B(NEQ))+1.0D-50) + NAMET='e-' + WRITE(*,FORMAT202) NAMET,(AL(J),J=1,KK+1) + WRITE(*,'(/)') + END IF +c stop +C +C Save a copy of the RHS for future step refinement +C + DO I=1,NEQ + RHS(I)=B(I) + END DO + RHSTOT=myDASUM(NEQ,RHS,1) +C +C Solve linear system for corrections +C In order not to solve for Pelect, one should use NEQ-1 as the first +C argument. NEQ solves the whole system including electron pressure +C +c +c Using LAPACK routine +c +c open(unit=4,file='dump.bin',form='UNFORMATTED') +c write(4) NEQ +c write(4) ((A(i,j),i=1,NEQ),j=1,NEQ) +c write(4) (B(i),i=1,NEQ) +c write(4) ((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) + CALL myDGESVX('E','N',NEQ,1,A,ELEDIM+1,AA,ELEDIM+1,IPIV,EQUED, + * RSCL,CSCL,B,ELEDIM+1,BB,ELEDIM+1,RCOND,FERR,BERR, + * WORK,IWORK,INFO) +c stop + CALL xDCOPY(NEQ,BB,1,B,1) +c DO I=1,NEQ +c B(I)=BB(I) +c ENDDO +c write(4) ((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) +c +c The same thing using LINEQ2 or LINEQ and BLAS 2/3 +c CALL LINEQ(NEQ,1,A,ELEDIM+1,IPIV,B,ELEDIM+1,INFO) + IF(INFO.NE.0) THEN + IF(REPEAT.LT.2) THEN + DO J=1,NEQ-1 + P(J)=P(J)-0.01D0 + END DO + REPEAT=REPEAT+1 + GO TO 7 + ELSE IF(REPEAT.LT.4) THEN + DO J=1,NEQ-1 + P(J)=P(J)+0.01D0 + END DO + REPEAT=REPEAT+1 + GO TO 7 + ELSE + WRITE(*,*) 'lnGAS: DGESVX failed to solved for corrections to' + WRITE(*,*) ' the partial pressures. Matrix is degenerate' + WRITE(*,*) ' Temp=',TEMP,', Natom=',XNATOM,', Nelec=',XNELEC + IF(INFO.EQ.NEQ) THEN + WRITE(*,*) ' Pg=',PG,', INFO=',INFO, + * ', Element: e-', + * ', Iter=',NGIT,' EQUED=',EQUED + ELSE + WRITE(*,*) ' Pg=',PG,', INFO=',INFO, + * ', Element: ',SPLIST(INDSP(INFO)), + * ', Iter=',NGIT,' EQUED=',EQUED + END IF + CALL lnEOSFCN(NEQ,P,B,A,2,PG,NCH,NLIST,IATOM,INDSP, + * NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) + + + + open(unit=4,file='dump.bin',form='UNFORMATTED') + write(4) NEQ,((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) + close(4) + WRITE(*,*) ' Matrix and the RHS were dumped to file dump.bin' + STOP +c CALL myDGESVX('E','N',NEQ-1,1,A,ELEDIM+1,AA,ELEDIM+1,IPIV,EQUED, +c * RSCL,CSCL,B,ELEDIM+1,BB,ELEDIM+1,RCOND,FERR,BERR, +c * WORK,IWORK,INFO) +c CALL xDCOPY(NEQ-1,BB,1,B,1) +cc DO I=1,NEQ +cc B(I)=BB(I) +cc END DO +c PTOT=0.D0 +c DO J=1,NEQ-1 +c PTOT=PTOT+exp(P(J)-B(J)) +c END DO +c PE=MAX(PG-PTOT,1.D-20) +c Pe=log(Pe) + END IF + END IF + REPEAT=0 +c IF(INFO.NE.0) THEN +c WRITE(*,*) 'lnEOS: LINEQ failed to solved for corrections to' +c WRITE(*,*) ' the partial pressures. Matrix is degenerate' +c WRITE(*,*) ' Temp=',TEMP,', Natom=',XNATOM,', Nelec=',XNELEC +c WRITE(*,*) ' Pg=',PG,', INFO=',INFO, +c * ', Element: ',SPLIST(INDSP(INFO)), +c * ', Iter=',NGIT,' EQUED=',EQUED +cc open(unit=4,file='dump.bin',form='UNFORMATTED') +cc write(4) NEQ,((A(i,j),i=1,NEQ),j=1,NEQ),(B(i),i=1,NEQ) +cc close(4) +cc write(1) 0 +cc close(1) +c IF(PRINT) THEN +cc close(4) +c STOP +c END IF +cc DO J=1,NEQ +cc P(J)=MAX(P(J)+0.1D0,-115.d0) +cc write(*,*) J,P(J),B(J),B(J)*FACTOR +cc END DO +c write(*,*) P(INFO),B(INFO),B(INFO)*FACTOR +c P(INFO)=MAX(P(INFO)+0.1D0,-115.d0) +c PRINT=.TRUE. +c GO TO 9 +c END IF +c +C================================================================= +C== FINALLY, UPDATE THE PARTIAL PRESSURES FOR THE MAJOR SPECIES == +C== BY ADDING THE PRESSURE CORRECTIONS OBTAINED FOR EACH ATOM == +C== FROM THE LINEARIZATION PROCEDURE. == +C================================================================= + DELMAX=-200.0D0 + KMAX=1 + DO K=1,JATOM +c write(*,*) K,P(K),B(K) + ISPEC=INDSP(K) +c DP=ABS(P(K)) + DELP=ABS(B(K)) +c IF(DP.GT.1.D-10) DELP=DELP/DP + IF(DELP.GT.DELMAX) THEN + NAMEMX=SPLIST(ISPEC) + DELMAX=DELP + KMAX=K + END IF + END DO +c DPE=ABS(P(NEQ)) + DELPE=ABS(B(NEQ)) +c IF(DPE.GT.1.D-10) DELPE=DELPE/DPE + IF(DELPE.GT.DELMAX) THEN + NAMEMX=ENAME + DELMAX=DELPE + KMAX=NEQ + END IF +c write(*,*) KMAX,EXP(P(KMAX)),EXP(B(KMAX)),P(KMAX),B(KMAX) +C +C Under-relaxation factor +C + FACTOR=0.2D0/(DELMAX+0.2D0) + DO K=1,JATOM +C +C Apply corrections +C + DP=B(K)*FACTOR +c DP=10.D0*DP/MAX(10.D0,ABS(DP)) + PNEW=P(K)-DP + P(K)=MAX(PNEW,-115.D0) + END DO + DP=B(NEQ)*FACTOR +c DP=10.D0*DP/MAX(10.D0,ABS(DP)) + PENEW=PE-DP + PE=MAX(PENEW,-115.D0) +C================================================================ +C== PRINT OUT SUMMARY LINE FOR EACH ITERATION == +C================================================================ + PTOT=EXP(PE) + PQ=0.0D0 + DO ISPEC=1,NLIST-1 + NELT=NEL(ISPEC) + NQ=NCH(ISPEC) + PF=-PE*NQ+LOG(IT(ISPEC))-LOG(KT(ISPEC)) + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) + PF=PF+P(J)*NAT(I,ISPEC) + END DO + PP(ISPEC)=EXP(PF) + PTOT=PTOT+PP(ISPEC) + PQ=PQ+NQ*PP(ISPEC) +c write(*,*) ISPEC,SPLIST(ISPEC),PP(ISPEC),PTOT,PG,NQ,PQ,EXP(PE) + END DO +c stop + DPTOT=DABS(PTOT-PG)/PG + DPQ=DABS(EXP(PE)-PQ)/PG +c write(*,*) DELMAX,DPTOT,DPQ + IF(PRINT) THEN + WRITE(*,203) NGIT,NAMEMX,DELMAX,PE,B(KMAX),P(KMAX), + * PTOT/TEMP/KBOL,DPTOT,EXP(PE)/TEMP/KBOL,DPQ,FACTOR + 203 FORMAT(I10,2X,A8,1P,9E11.3) + END IF +c write(*,*) NGIT,TOL,DPTOT,DELMAX,PTOT,PG + IF((RHSTOT.GT.TOL.OR.DPTOT.GT.TOL.OR.DELMAX.GT.TOL) + * .AND.NGIT.LT.MAXIT) GO TO 7 +C +C Bottom of the loop in which linearized equations are solved recursively. +C +C================================================================ +C== CALCULATE FINAL PARTIAL PRESSURES AFTER CONVERGENCE OBTAINED= +C================================================================ +c write(*,*) RHSTOT,DELMAX,DPTOT,DPQ,TOL + PTOT=EXP(PE) + PD=0.0D0 + PU=0.0D0 + PQ=0.0D0 + DO ISPEC=1,NLIST-1 + NELT=NEL(ISPEC) + NQ=NCH(ISPEC) + PF=-PE*NQ+LOG(IT(ISPEC))-LOG(KT(ISPEC)) + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) + PF=PF+P(J)*NAT(I,ISPEC) + END DO + PP(ISPEC)=EXP(PF) + PTOT=PTOT+PP(ISPEC) + PD=PD+NTOT(ISPEC)*PP(ISPEC) + PQ=PQ+NQ*PP(ISPEC) + PU=PU+AWT(ISPEC)*PP(ISPEC) +c write(*,*) ISPEC,SPLIST(ISPEC),PP(ISPEC),PTOT,PG,NQ,PQ,EXP(PE) + END DO + PE=EXP(PE) + DO J=1,JATOM + P(J)=EXP(P(J)) + END DO + PP(NLIST)=PE + PDTOT=PD+PE + DPTOT=DABS(PTOT-PG)/PG + DPQ=DABS(PQ-PE)/PG + GMU=PU/PTOT + ND=PTOT/(TEMP*KBOL) + RHO=ND*GMU*HMASS + XNE=PE/(TEMP*KBOL) +C================================================================ +C== WRITE OUT FINAL PARTIAL PRESSURES == +C================================================================ + IF(PRINT) THEN + write(*,'(''AFTER '',I3,'' iterations. Max change of:'',G10.3, + # '' in element:'',A)') NGIT,DELMAX,NAMEMX + WRITE(*,'(''AFTER '',I3,'' ITERATIONS WITH ''/ + # ''T='',1PE10.3,'' P='',E10.3)') NGIT,TEMP,PG + WRITE(*,'(''PDTOT='',1PE10.3,'' DPTOT='',E10.3, + # '' DPQ='',E10.3,'' Nelectron='',E10.3,'' cm^3''/ + # '' Nparticle='',1PE10.3,'' cm^3 Mean At.Wt.='', + # 0PF7.3,'' Density='',1PE10.3,'' g/cm^3''/ + # '' # Species Abundance Initial P Final P'', + # '' IT KT pf''//)') + # PDTOT,DPTOT,DPQ,XNE,ND-XNE,GMU,RHO + NSP1=NLIST + DO 35 ISPEC=1,NLIST-1 + IF(TYPE(ISPEC).NE.1) THEN + WRITE(*,206) ISPEC,SPLIST(ISPEC),PP0(ISPEC),PP(ISPEC), + # IT(ISPEC),KT(ISPEC),PART(ISPEC) + 206 FORMAT(I3,1X,A8,11X,1P,5E11.3) + ELSE + J=IAT(ISPEC) + WRITE(*,207) ISPEC,splist(ISPEC),ABUND(IATOM(J)),PP0(ISPEC), + # PP(ISPEC),IT(ISPEC),KT(ISPEC),PART(ISPEC) + 207 FORMAT(I3,1X,A8,1P,6E11.3) + END IF + 35 CONTINUE + WRITE(*,206) NSP1,ENAME,PE0,EXP(PE) + END IF +C +C Fill up the output array and set up flags +C PNOTE is the partial pressure due to everything except electrons. +C XNA is the number density of everything except electrons. +C +2222 continue + PNOTE=0.0 + DO 36 ISPEC=1,NLIST-1 + IF(PART(ISPEC).GT.0.) THEN + IF(PP(ISPEC)/KBOL/TEMP.GE.1.D-20) THEN +c XNPF(ISPEC)=PP(ISPEC)/(KBOL*TEMP*PART(ISPEC)) + XNPF(ISPEC)=PP(ISPEC)/(KBOL*TEMP) + ELSE + XNPF(ISPEC)=0.0 + END IF + PFUNC(ISPEC)=PART(ISPEC) + ELSE + XNPF(ISPEC)=0. + PFUNC(ISPEC)=1. + END IF + PNOTE=PNOTE+PP(ISPEC) +c write(*,'(I4,2E12.4,2X,A)') ISPEC,PNOTE,PP(ISPEC),SPLIST(ISPEC) +c write(*,*) ISPEC,SPLIST(ISPEC),PFUNC(ISPEC) + 36 CONTINUE + XNPF(NLIST)=XNE + PFUNC(NLIST)=1.0 + XTOTAL=PD/(TEMP*KBOL) + XNA=PNOTE/(TEMP*KBOL) +c write(*,*) 'Pg,PD,PNOTE,PE,PNOTE+PE',Pg,PD,PTOT,PE,PNOTE+PE + Pgnew=Ptot +C + RETURN + END + + +C========================================================================= +C MOLCON: Returns equilibrium constant and partition function for a given +C molecule and temperature. +C +C Inputs: +C SPNAME [character(*)] Name of molecule, chosen from SPLIST below. +C T [real] Temperature (in K) at which EQK and PART are to be found. +C NTOT [real] Total number of atoms in the molecule. +C RATIOM [real] Logarithm (base 10) of mass ratio (in g^(natoms-1)): +C ratiom = Sum{log10(Atomic Masses)} - log10(Sum{Atomic Masses}) +C QPRD [double] Logarithm of product of atomic partition functions: +C qprd = Sum{log10(Atomic Partition Functions)} +C +C Outputs: +C EQK [real] Equilibrium constant (in dynes/cm/cm) at temperature T, +C calculated from dissociation energy and partition function. +C PART [real] Partition function at temperature T, calculated from +C expressions in the references cited below. +C +C References: +C For diatomic molecules: Sauval & Tatum (1984, ApJS, 56, 193). +C + SUBROUTINE MOLCON(SPNAME,T,NTOT,RATIOM,QPRD,EQK,PART,PION, + * BARKLEM) +C + INCLUDE 'SIZES.EOS' +C + INTEGER MSPEC,NTOT + DOUBLE PRECISION KERG,KEV + DOUBLE PRECISION RATIOM,QPRD,PION,D0 + PARAMETER (KERG=1.38065D-16,KEV=KERG/1.60219D-12) + PARAMETER (CONST=25947.256) +C + REAL T + DOUBLE PRECISION TLIM,TH,LOGTH,EQK,PART,Qm_spln,Kp_spln +c DOUBLE PRECISION EQK_ST + LOGICAL BARKLEM +C +C Combine equilibrium constant coefficients into one large array. +C + PARAMETER (MSPEC=424) + PARAMETER (NEQCOE=7) + DOUBLE PRECISION COEF(NEQCOE,MSPEC) + DOUBLE PRECISION C01(NEQCOE,50),C02(NEQCOE,50), + * C03(NEQCOE,50),C04(NEQCOE,50), + * C05(NEQCOE,50),C06(NEQCOE,50), + * C07(NEQCOE,50),C08(NEQCOE,50), + * C09(NEQCOE,24) + EQUIVALENCE (C01(1,1),COEF(1, 1)),(C02(1,1),COEF(1, 51)) + EQUIVALENCE (C03(1,1),COEF(1,101)),(C04(1,1),COEF(1,151)) + EQUIVALENCE (C05(1,1),COEF(1,201)),(C06(1,1),COEF(1,251)) + EQUIVALENCE (C07(1,1),COEF(1,301)),(C08(1,1),COEF(1,351)) + EQUIVALENCE (C09(1,1),COEF(1,401)) +C +C Combine partition function coefficients into one large array. +C + PARAMETER (NPCOEF=11) + DOUBLE PRECISION PCOEF(NPCOEF,MSPEC) + DOUBLE PRECISION P01(NPCOEF,50),P02(NPCOEF,50), + * P03(NPCOEF,50),P04(NPCOEF,50), + * P05(NPCOEF,50),P06(NPCOEF,50), + * P07(NPCOEF,50),P08(NPCOEF,50), + * P09(NPCOEF,24) + EQUIVALENCE (P01(1,1),PCOEF(1, 1)),(P02(1,1),PCOEF(1, 51)) + EQUIVALENCE (P03(1,1),PCOEF(1,101)),(P04(1,1),PCOEF(1,151)) + EQUIVALENCE (P05(1,1),PCOEF(1,201)),(P06(1,1),PCOEF(1,251)) + EQUIVALENCE (P07(1,1),PCOEF(1,301)),(P08(1,1),PCOEF(1,351)) + EQUIVALENCE (P09(1,1),PCOEF(1,401)) +C + CHARACTER SPNAME*(*),SPLIST(MSPEC)*(SPCHAR) + SAVE +C +C Molecular species list from NextGen models (Allard & Hauschildt). +C See old/eos.4.f for molecular species list from Sauval & Tatum (1984). +C + DATA SPLIST/ + * 'H2 ','CO ','H2O ','OH ','N2 ', + * 'SiO ','HS ','H2S ','NH ','SiH ', + * 'CH ','H2+ ','NO ','MgH ','HCl ', + * 'SiS ','AlOH ','NH2 ','AlH ','CN ', + * 'CO2 ','SO ','TiO ','S2 ','FeH ', + * 'NH3 ','HCN ','HCO ','O2 ','CH2 ', + * 'HF ','H3+ ','CaH ','Al2O ','AlO ', + * 'CH3 ','SiH2 ','MgO ','C2 ','TiO2 ', + * 'VO2 ','NaH ','AlCl ','AlF ','VO ', + * 'CS ','MgOH ','PO2 ','CaOH ','PH2 ', + * 'C2H ','ScO ','AlO2H ','AlS ','FeO ', + * 'CrO ','CH4 ','NS ','SO2 ','SiN ', + * 'OH- ','ZrO ','NO+ ','ZrO2 ','BO ', + * 'SiO2 ','HBO ','SiC ','YO2 ','TiS ', + * 'HBO2 ','C2H2 ','OCS ','ZrO+ ','NaOH ', + * 'CaCl ','AlOF ','YO ','NaCl ','C2O ', + * 'CHP ','HS- ','H2- ','TiH ','PH3 ', + * 'MgS ','TiO+ ','LaO2 ','Si2 ','SiH4 ', + * 'BH2 ','AlOCl ','LaO ','C2N ','AlBO2 ', + * 'KCl ','SiH- ','CaF ','CaO2H2 ','KOH ', + * 'CN- ','Al2O2 ','BaOH ','SrOH ','BO2 ', + * 'SiF ','CH- ','C3 ','C2- ','MgO2H2 ', + * 'BeOH ','HBS ','SiC2 ','FeO2H2 ','CrO2 ', + * 'BeH2O2 ','BH3 ','NaCN ','BeH2 ','Si2N ', + * 'CaCl2 ','NaBO2 ','C3H ','OBF ','CS2 ', + * 'LiOH ','Al2 ','LiCl ','TiOCl ','C2H4 ', + * 'CHCl ','TiCl ','AlOF2 ','KBO2 ','Si2C ', + * 'CHF ','BO- ','AlO2 ','BaO2H2 ','OTiF ', + * 'CS- ','C2N2 ','SrO2H2 ','ClCN ','AlClF ', + * 'KCN ','AlCl2 ','BaCl2 ','AlF2 ','MgCl2 ', + * 'FeO- ','BO2H2 ','SiH3Cl ','FeCl2 ','Si3 ', + * 'SiH3F ','CH3Cl ','SrCl2 ','CaF2 ','TiF2 ', + * 'LiBO2 ','MgClF ','BeBO2 ','C2HCl ','TiCl2 ', + * 'C4 ','H3BO3 ','MgF2 ','BaClF ','BeF2 ', + * 'C2HF ','BeCl2 ','TiOCl2 ','ZrCl2 ','BaF2 ', + * 'BeC2 ','Be2O ','SrF2 ','ZrF2 ','FeF2 ', + * 'P4 ','SiH2F2 ','H3O+ ','C5 ','TiF3 ', + * 'TiCl3 ','ZrCl3 ','Na2Cl2 ','Na2O2H2 ','Be3O3 ', + * 'K2Cl2 ','K2O2H2 ','ZrCl4 ','Na2C2N2 ','ZrF4 ', + * 'Li2O2H2 ','CrH ','Li2 ','B2 ','F2 ', + * 'Na2 ','Mg2 ','P2 ','Cl2 ','K2 ', + * 'Cu2 ','As2 ','Se2 ','Sb2 ','Te2 ', + * 'I2 ','Cs2 ','He2+ ','C2+ ','N2+ ', + * 'O2+ ','Ne2+ ','P2+ ','S2+ ','LiH ', + * 'BeH ','BH ','PH ','KH ','MnH ', + * 'CoH ','NiH ','CuH ','ZnH ','GaH ', + * 'GeH ','AsH ','SeH ','HBr ','RbH ', + * 'SrH ','AgH ','CdH ','InH ','SnH ', + * 'SbH ','TeH ','HI ','CsH ','BaH ', + * 'YbH ','PtH ','AuH ','HgH ','TlH ', + * 'PbH ','BiH ','HeH+ ','BeH+ ','CH+ ', + * 'NH+ ','OH+ ','HF+ ','NeH+ ','MgH+ ', + * 'AlH+ ','SiH+ ','PH+ ','SH+ ','HCl+ ', + * 'ZnH+ ','HBr+ ','CdH+ ','HgH+ ','CF ', + * 'CP ','CCl ','CSe ','CBr ','RhC ', + * 'IrC ','PtC ','CN+ ','CO+ ','BN ', + * 'NF ','AlN ','PN ','NCl ','TiN ', + * 'AsN ','SeN ','ZrN ','NS+ ','LiO ', + * 'BeO ','FO ','NaO ','PO ','ClO ', + * 'KO ','CaO ','MnO ','NiO ','CuO ', + * 'GaO ','GeO ','AsO ','SeO ','BrO ', + * 'RbO ','SrO ','NbO ','InO ','SnO ', + * 'SbO ','TeO ','IO ','BaO ','TbO ', + * 'LuO ','HfO ','TaO ','WO ','PtO ', + * 'PbO ','BiO ','ThO ','BO+ ','SiO+ ', + * 'PO+ ','SO+ ','AsO+ ','TaO+ ','LiF ', + * 'BeF ','BF ','NaF ','MgF ','PF ', + * 'SF ','KF ','ScF ','MnF ','NiF ', + * 'CuF ','ZnF ','GaF ','GeF ','AsF ', + * 'SeF ','BrF ','RbF ','SrF ','YF ', + * 'AgF ','CdF ','InF ','SnF ','SbF ', + * 'IF ','CsF ','BaF ','LaF ','HoF ', + * 'YbF ','LuF ','HgF ','TlF ','PbF ', + * 'LiNa ','AsP ','SbP ','BeS ','BS ', + * 'PS ','CaS ','ScS ','CrS ','CuS ', + * 'GeS ','AsS ','SeS ','SrS ','YS ', + * 'SnS ','TeS ','BaS ','LaS ','PbS ', + * 'BiS ','BeCl ','BCl ','MgCl ','SiCl ', + * 'PCl ','ScCl ','MnCl ','FeCl ','CuCl ', + * 'ZnCl ','GaCl ','GeCl ','AsCl ','SeCl ', + * 'BrCl ','RbCl ','SrCl ','YCl ','AgCl ', + * 'CdCl ','InCl ','SnCl ','SbCl ','ICl ', + * 'CsCl ','BaCl ','YbCl ','AuCl ','HgCl ', + * 'TlCl ','PbCl ','AlSe ','SiSe ','GeSe ', + * 'KBr ','SiTe ','GeTe ','KI '/ +C +C Dissociation energy (first column, in eV) and equilibrium constant +C coefficients. See the file "atomiz.notes" for the information on the +C origin of the dissociation energies. The polynomial fit coefficients +C for the equilibrium constants were determined with "ng_kfit.pro" and +C are meant to reproduce the constants used in constructing the NextGen +C models. The NextGen equilibrium constants were fit over the temperature +C range 1600 < T < 7730 K. The fits are likely to diverge rapidly from +C the truth outside this temperature range. +C Equilibrium constants may be constructed from the coefficients using: +C +C log10(Kp) = Sum{i=2,7}{COEF(i)*log10(THETA)**(i-2)} - COEF(1)*THETA +C + DATA C01/ + * 4.4781, 12.1354, -0.7752, -0.7821, 0.1464, 0.1603, -0.0626, H2 + * 11.0920, 13.2368, -0.8342, -0.0477, -0.2923, -0.4557, 0.6108, CO + * 9.6221, 24.7774, -2.3428, 1.6868, -1.2845, -2.9925, 3.6555, H2O + * 4.3920, 11.8016, -0.8507, -0.5193, 0.0502, -0.3409, 0.4836, OH + * 9.7594, 12.8868, -0.8813, 0.2639, -1.5912, 1.5866, -0.5407, N2 + * 8.2600, 12.9252, -0.7608, -0.3541, 1.5620, -3.5952, 2.5962, SiO + * 3.5500, 11.4382, -0.7816, -0.4659, 0.4314, -1.2144, 0.9648, HS + * 7.5946, 23.8543, -0.9525, -0.8118, 0.2051, -1.0299, 1.1555, H2S + * 3.4700, 11.4658, -0.7258, -0.6418, -0.0442, 0.2836, -0.1618, NH + * 3.0600, 11.2595, -0.6962, -0.6435, 0.6663, -0.3357, -0.4151, SiH + * 3.4650, 11.5333, -0.5255, -0.7105, 0.2264, -0.9271, 0.9577, CH + * 2.6508, 15.8052, 33.7578, 34.5956, 27.3455, 16.6214, 9.9717, H2+ + * 6.4968, 11.9347, -0.7596, 0.0953, -0.9731, 0.8265, -0.2151, NO + * 1.3400, 10.2911, -0.3698, -0.0655, -2.9771, 6.1325, -4.3869, MgH + * 4.4336, 11.9041, -0.8281, -0.6163, 0.1580, -0.5068, 0.5164, HCl + * 6.4200, 12.6363, -0.7355, 0.0488, 0.8442, -2.0131, 1.3603, SiS + * 10.1252, 25.2575, -0.6810, -0.3051, -1.5765, 2.7536, -1.8355, AlOH + * 7.4400, 23.7389, -1.0179, -0.9947, -1.4353, 3.2530, -1.9224, NH2 + * 3.0600, 11.4907, -0.4322, -0.6561, -0.5978, 2.4923, -2.4038, AlH + * 7.7600, 12.4438, -0.4756, -0.4909, -1.4623, 2.6823, -1.5396, CN + * 16.5382, 26.9571, -0.7464, -0.4921, -0.8506, -0.1365, 0.2358, CO2 + * 5.3590, 12.3380, -0.4956, -0.2251, -0.1907, -0.2038, 0.2579, SO + * 6.8700, 11.9229, -1.4044, 0.7899, -0.7317, -0.0193, -0.4994, TiO + * 4.3693, 12.3190, -0.5050, -0.0290, -0.0266, -0.6002, 0.4572, S2 +c * 2.4100, 12.1214, 0.9438, 2.2756, -0.1086, 4.1281, -1.9952, FeH +c Dissociation energy from Dulick 2003 + * 1.5980, 12.1214, 0.9438, 2.2756, -0.1086, 4.1281, -1.9952, FeH + * 12.1388, 36.6661, -1.4062, -0.9258, -1.6969, 0.6005, 1.2302, NH3 + * 13.2363, 25.1318, -0.5532, -0.0850, -0.9817, 0.6676, 0.3054, HCN + * 11.8560, 24.6414, -0.9415, -0.1856, -0.2948, -0.1630, 0.5836, HCO + * 5.1156, 12.8758, -0.4856, -0.5054, -0.0776, -0.0713, 0.2369, O2 + * 7.9400, 23.8609, -1.0762, -0.4928, -0.4092, 0.0031, 0.3761, CH2 + * 5.8690, 12.2896, -0.9180, -0.6238, 0.1243, -0.3525, 0.4767, HF +c * 0.0000, 18.8343, 12.4131, 11.9991, 6.8079, 8.4071, 2.6202, H3+ + * 4.3730, 18.8343, 12.4131, 11.9991, 6.8079, 8.4071, 2.6202, H3+ + * 1.7000, 10.1982, -0.9309, 1.8315, -5.6059, 6.9571, -3.5023, CaH + * 10.9653, 24.8807, -0.0033, 0.4796, -1.6979, 3.5631, -2.5414, Al2O + * 5.2700, 12.2132, -0.5246, -0.1918, -0.6810, 1.7287, -1.5839, AlO + * 12.6885, 36.6540, -1.3373, -1.0064, -0.5880, -0.2362, 0.8764, CH3 + * 0.0000, 17.8513,-15.5361,-17.6144,-13.1604, -6.4819, -5.6361, SiH2 + * 3.5300, 10.7940, 0.0122, 1.1189, -1.8758, 2.9976, -2.7758, MgO +c * 6.2100, 12.4672, -0.4452, -0.0100, -0.1868, -0.3860, 0.6230, C2 + * 6.2970, 12.4672, -0.4452, -0.0100, -0.1868, -0.3860, 0.6230, C2 +c * 6.3710, 12.4672, -0.4452, -0.0100, -0.1868, -0.3860, 0.6230, C2 + * 13.2915, 25.9340, -1.4243, 1.6519, -0.7240, -0.7271, 0.7518, TiO2 + * 12.9619, 25.9238, -1.2927, 1.3710, -2.4073, 2.2875, -0.5486, VO2 + * 1.8800, 10.7184, -0.3642, 0.7843, -6.5309, 13.2912, -9.9502, NaH + * 5.1200, 11.8277, -0.3468, -1.0735, 1.8038, -1.7748, 0.4333, AlCl + * 6.8900, 12.2422, -0.4905, -0.4198, 0.0242, 0.3868, -0.5765, AlF + * 6.4100, 12.8108, -0.5811, -0.7895, -2.6766, 8.5158, -6.9993, VO + * 7.3550, 12.8487, -0.7627, -0.2538, 1.5240, -4.0119, 3.0234, CS + * 8.0735, 23.3256, -0.5884, 0.3637, -2.4401, 3.3936, -1.7121, MgOH + * 11.7451, 25.2051, -0.9105, 1.0031, -0.7207, -1.1064, 1.6239, PO2 + * 8.7035, 23.1900, -1.0964, 2.5340, -5.9823, 5.3416, -1.1946, CaOH + * 6.4895, 23.0863, -1.3781, 0.2539, -0.6746, -1.2341, 1.5623/ PH2 + DATA C02/ + * 12.2087, 24.9752, -0.3204, -0.5640, -0.8997, 1.6927, -0.7771, C2H + * 6.9600, 12.5225, -1.2695, 1.7628, -2.0543, -1.2215, 2.3706, ScO + * 15.6364, 37.7022, -0.5885, -0.0823, -1.7283, 3.0502, -2.0176, AlO2H + * 3.8400, 11.9140, -0.5187, -0.1193, -0.3886, 1.1704, -1.2299, AlS + * 4.2000, 12.5326, -1.0657, 1.0360, -1.5641, 0.9560, -0.3218, FeO + * 4.4000, 11.0587, -1.3926, 1.4461, -2.1552, 3.3409, -3.1078, CrO + * 17.2173, 49.9426, -0.9720, -2.4957, -0.0017, -2.3299, 3.1042, CH4 + * 4.8000, 11.9223, -0.6951, 0.1870, -0.7158, 0.4121, 0.0296, NS + * 11.1405, 25.9246, -0.5809, 0.0734, -0.3333, 0.1699, 0.0529, SO2 + * 6.6880, 14.0972, 4.2904, 4.9608, 2.9390, 3.9789, 0.8908, SiN + * 4.7600, 19.9888, -6.7088, -4.3846, -2.8142, -2.3004, -0.3157, OH- + * 7.8500, 12.4674, -1.1280, 0.0368, 0.2221, 1.1043, -1.8804, ZrO + * 10.8500, 17.5169, 33.0097, 36.2110, 26.7396, 15.2392, 11.4130, NO+ + * 14.4650, 25.6324, -1.5339, 1.1586, -0.9355, 1.6114, -1.2154, ZrO2 + * 8.2800, 12.6246, -0.6966, -0.3874, 0.2531, -0.7582, 0.5307, BO + * 13.0355, 26.5610, -0.2891, 0.3006, -0.4009, 0.5864, -0.4006, SiO2 + * 12.7425, 25.2283, -0.4780, -0.3611, -0.2189, -0.2108, 0.5883, HBO + * 4.6400, 11.8909, -0.8762, 0.1138, 0.0665, -0.5226, 0.3331, SiC + * 15.2000, 25.8617, -1.4050, -0.3896, 1.0805, 2.9269, -3.7531, YO2 + * 4.7500, 11.6628, -1.4463, 1.3742, -0.8127, -0.4623, 0.2288, TiS + * 19.0991, 38.4541, -0.7808, -0.4220, -0.9239, 1.0793, -0.2304, HBO2 + * 16.9704, 37.7481, -0.2529, -1.0622, -0.1485, -0.7058, 1.1910, C2H2 + * 14.3762, 26.3815, -0.1712, 0.1197, 0.0059, -0.9891, 1.1946, OCS + * 0.0000, 2.5576, -0.5567, -4.5109, -4.3690, -0.1528, -3.1319, ZrO+ + * 8.0150, 23.3420, -0.6139, 1.4091, -6.8466, 13.0407, -9.2977, NaOH + * 4.0900, 10.6268, -1.1367, 2.5278, -5.6022, 4.8741, -1.1616, CaCl + * 12.9003, 25.5751, -0.0730, 0.2808, -1.1757, 2.3733, -1.6726, AlOF + * 7.2900, 12.4422, -1.3547, 1.3087, 0.1688, -5.4106, 5.1158, YO + * 4.2300, 11.0864, -0.4463, 1.1926, -7.5820, 15.2552,-11.1116, NaCl + * 14.5371, 25.6134, -0.0508, 0.3710, -0.6246, -0.7682, 0.5868, C2O + * 11.4442, 24.7107, -0.5678, -0.0389, 1.0076, -4.6514, 4.3893, CHP + * 3.7900, 19.0227, -8.0668, -5.9821, -3.8685, -3.1838, -1.0364, HS- + * 0.7300, 19.7162, -5.0018, -2.7680, -1.2845, -0.9859, -0.3380, H2- + * 2.1200, 12.4717, 0.1601, 1.4596, -0.2012, 5.0788, -4.5487, TiH + * 9.7800, 35.8044, -1.3937, -0.2650, -0.6732, -2.5437, 2.9710, PH3 + * 2.4000, 11.3146, -0.5595, 0.3619, -2.0065, 3.8766, -2.9900, MgS +C 30-dec-2008 NP: added the dissociation energy from NIST +C + * 0.0000, 4.5751, 3.4421, 0.7560, -1.7011, 1.4510, -1.3922, TiO+ +C * 13.6890, 4.5751, 3.4421, 0.7560, -1.7011, 1.4510, -1.3922, TiO+ + * 21.1510, 31.0805, 10.7070, 12.8687, 10.5799, 6.4414, 3.6171, LaO2 + * 3.2100, 12.1817, -0.7102, -0.2403, 1.1042, -1.3644, 0.3198, Si2 + * 13.2716, 48.6914, -1.0602, -1.2802, -0.8603, 0.1159, -0.0701, SiH4 + * 8.2349, 24.0157, -0.6514, -0.6064, -0.6542, 0.9096, -0.5839, BH2 + * 10.9011, 25.1839, -0.1060, 0.2530, -1.1850, 2.3355, -1.6111, AlOCl + * 8.2300, 12.1920, 0.1751, -0.7678, -1.3836, 1.7704, -0.0265, LaO + * 14.0629, 25.1475, -0.2270, 0.7024, -0.8499, 0.4583, 0.1889, C2N + * 20.0747, 38.6719, -0.2664, 0.2782, -1.2642, 1.6020, -0.5248, AlBO2 + * 4.3400, 10.9561, -0.8720, 3.4218,-12.2306, 18.7863,-11.1011, KCl + * 3.2300, 19.3359, -5.7570, -3.5853, -1.3882, -2.3313, -0.4930, SiH- + * 5.4800, 11.0459, -0.8574, 2.3137, -4.6777, 4.4532, -1.1716, CaF + * 17.8875, 47.4921, -1.1390, 2.7534, -7.2248, 6.3242, -1.1381, CaO2H2 + * 8.1892, 23.3129, -1.0581, 3.5131,-11.3115, 16.9078, -9.8867/ KOH + DATA C03/ + * 10.3100, 21.7682, -5.8992, -3.8627, -4.0284, 1.2924, -2.5856, CN- + * 16.1405, 37.9519, -0.0230, 0.6639, -2.4910, 5.5385, -4.2945, Al2O2 + * 9.0621, 23.3478, -2.1422, 1.7058, -1.6807, 10.3429,-14.0183, BaOH + * 8.6837, 23.1042, -1.2656, 3.2436, -7.2017, 6.5067, -1.7129, SrOH + * 13.9839, 25.6721, -0.0784, 0.0544, -0.2755, 0.6140, -0.3673, BO2 + * 5.5700, 12.0158, -0.5187, -0.1216, 0.6738, -0.6377, 0.1588, SiF +C +C 30-dec-2008 NP: added dissociation energy as dissociation energy of CH +C (3.465eV) + electron affinity of CH (1.238eV from NIST) + * 0.0000, 16.4621,-13.8562,-13.1896, -9.2577, -6.3354, -2.5704, CH- +C * 4.7030, 16.4621,-13.8562,-13.1896, -9.2577, -6.3354, -2.5704, CH- + * 13.8610, 26.3081, -1.3134, 0.1185, -0.0461, -0.4056, 0.8088, C3 + * 8.4800, 21.1413, -5.8697, -3.3745, -2.7491, -1.8902, -0.2441, C2- + * 17.1545, 48.1845, -0.5683, 0.1125, -3.0973, 4.3727, -2.1978, MgO2H2 + * 9.3961, 23.7967, -0.6500, 0.2061, -1.9381, 2.1259, -0.6451, BeOH + * 10.4305, 24.8357, -0.4930, -0.4550, 0.8862, -2.7257, 2.4025, HBS + * 13.1966, 25.7392, 0.0961, -0.7979, -0.1515, 4.2750, -4.6336, SiC2 + * 17.4231, 48.8561, -0.4831, 0.9575, -1.9798, -0.0476, 1.2346, FeO2H2 + * 10.0930, 25.0689, -1.5784, 2.2605, -3.1152, 3.7375, -2.5596, CrO2 + * 20.0817, 49.3051, -0.2203, 0.6123, -1.9159, 3.0362, -0.6588, BeH2O2 + * 11.4541, 36.8342, -1.3068, -1.2283, -0.7130, -0.1039, 0.8121, BH3 + * 12.5346, 24.2744, -0.4230, 2.1003, -7.6565, 14.5171,-10.4377, NaCN + * 6.5483, 23.5736, -0.7830, -0.0881, -2.2398, 2.7050, -1.5244, BeH2 + * 10.1248, 24.8268, -0.3784, 0.5561, -0.7324, 1.7508, -1.6977, Si2N + * 9.3132, 22.5681, -0.7730, 3.2979, -6.3686, 5.5210, -0.9987, CaCl2 + * 18.8913, 37.0212, -0.3881, 1.7934, -7.5472, 14.9782,-11.0505, NaBO2 + * 0.0000, 19.8338,-46.6804,-50.9308,-35.9059,-13.5611,-23.8103, C3H + * 15.5315, 26.0301, -0.1824, 0.0109, -0.3944, 0.5184, -0.0882, OBF + * 11.9993, 26.2368, -0.1708, 0.2491, 0.4220, -2.2962, 2.2409, CS2 + * 8.9381, 23.5703, -0.6263, 1.0060, -4.3983, 7.4665, -4.8955, LiOH + * 1.5500, 11.3681, -0.1946, -0.0669, -2.3347, 5.3477, -4.0343, Al2 + * 4.8400, 11.3090, -0.5602, 0.5886, -3.9705, 7.3873, -5.2571, LiCl + * 11.3225, 25.4462, -1.0487, 1.8142, -1.5110, 0.4282, -0.0240, TiOCl + * 23.3326, 62.7915, -1.3095, -1.6903, -0.9624, -1.6171, 2.5521, C2H4 + * 7.4689, 23.8059, -0.5629, 0.0019, -0.3896, -0.7781, 0.3890, CHCl + * 6.6900, 14.8883, 5.3193, 8.9551, 3.7271, 5.1452, 1.0391, TiCl + * 19.2284, 37.1933, 0.1308, -0.0614, -0.9981, 2.9770, -2.1833, AlOF2 + * 18.9713, 36.8674, -0.8338, 3.8816,-11.3916, 16.8414, -9.6911, KBO2 + * 11.2271, 25.9412, 0.1074, -0.8813, -0.2594, 4.4112, -4.4861, Si2C + * 9.2183, 24.5270, -0.6453, -1.0757, -0.7155, 2.2944, -1.4513, CHF + * 0.0000, 11.8175,-29.4442,-30.6402,-22.9279,-13.1209, -8.8023, BO- + * 10.9760, 27.6834, 5.5082, 6.6402, 5.5692, 2.7324, 1.9375, AlO2 + * 18.0802, 47.0050, -2.3587, 2.3466, -2.2753, 8.4432,-11.3032, BaO2H2 + * 12.8526, 25.8889, -1.0260, 1.8361, -1.5017, 0.3478, 0.0486, OTiF + * 6.5000, 20.6745, -7.9942, -5.7057, -2.6759, -6.1649, 1.2656, CS- + * 21.5636, 39.0495, -0.1190, 0.7088, -1.5184, 0.4914, 0.9277, C2N2 + * 17.5958, 46.9386, -1.3295, 3.5725, -8.4710, 7.5694, -1.8456, SrO2H2 + * 12.2076, 25.3442, -0.0379, -0.1189, -0.8276, 1.3188, -0.6986, ClCN + * 10.6135, 23.6489, -0.5207, 0.0519, -0.6538, 1.9149, -1.5058, AlClF + * 12.5010, 24.1386, -0.8692, 4.1888,-11.7377, 17.1662, -9.8522, KCN + * 8.8688, 23.5425, -0.5528, 0.0031, -0.7346, 2.3344, -1.9878, AlCl2 + * 9.6070, 22.2204, -2.5275, 2.8555, -1.4987, 7.7865,-11.3039, BaCl2 + * 12.3143, 24.3964, -0.4940, 0.0699, -0.5475, 1.6261, -1.2695, AlF2 + * 8.1536, 22.9187, -0.1815, 0.6847, -2.4792, 4.3296, -2.7691/ MgCl2 + DATA C04/ + * 0.0000, 17.5598,-16.6727,-14.0707,-13.0780, -5.4193, -4.7856, FeO- + * 20.4537, 49.9913, -0.5362, -0.7176, -1.2169, 1.1206, -0.3773, BO2H2 + * 14.1133, 48.5194, -0.8436, -1.0629, -0.7362, 0.3080, -0.3403, SiH3Cl + * 8.3239, 23.6272, -0.2108, 1.1105, -2.1105, 1.5380, -0.1684, FeCl2 + * 7.3840, 24.8600, -0.1499, -0.1631, 0.1378, 1.6604, -1.9986, Si3 + * 16.1268, 48.9782, -0.8260, -1.0380, -0.6452, -0.1029, 0.1199, SiH3F + * 16.2992, 49.7196, -1.2716, -1.4752, -1.1626, 0.6516, -0.0837, CH3Cl + * 9.1791, 22.1133, -1.4891, 4.1050, -7.6534, 6.6694, -1.5355, SrCl2 + * 11.6845, 23.2600, -1.2039, 3.3661, -6.2828, 5.1661, -0.6547, CaF2 + * 13.7563, 25.2856, -0.4137, 1.0746, -1.1248, 0.2935, 0.3807, TiF2 + * 19.4163, 36.9346, -0.3977, 1.3814, -4.7577, 8.2956, -5.5779, LiBO2 + * 9.5422, 23.6489, -0.6541, 0.7042, -2.5258, 4.5411, -3.0359, MgClF + * 19.3953, 37.4967, -0.4103, 0.6249, -2.5737, 3.7334, -2.0769, BeBO2 + * 16.1988, 37.8077, -0.3545, -0.2428, -0.1731, -1.4896, 1.9844, C2HCl + * 9.9277, 24.6274, -0.5062, 0.9860, -1.3100, 0.8075, -0.0931, TiCl2 + * 19.7168, 40.3256, -0.2533, 0.3731, -0.5863, -0.6939, 0.9337, C4 + * 30.6562, 75.8041, -1.6269, -1.1205, -1.8109, 2.1354, -0.8357, H3BO3 + * 10.7510, 23.8686, -0.6130, 0.7434, -2.6657, 5.0507, -3.5509, MgF2 + * 0.0000, 13.8534,-28.5088,-27.6557,-25.0420, -4.2145,-21.0916, BaClF + * 13.3200, 24.6323, -0.2099, 0.5174, -1.9085, 2.9836, -1.7351, BeF2 + * 16.6788, 38.1093, -0.3632, -0.2642, -0.4287, -0.5573, 0.9863, C2HF + * 9.6498, 23.7877, -0.2606, 0.4816, -1.7048, 2.1226, -0.8176, BeCl2 + * 15.7352, 37.1910, -1.0480, 1.8371, -1.1420, -0.7526, 1.2880, TiOCl2 + * 10.7683, 24.3508, -0.5859, 0.0972, -0.3635, 0.9082, -0.3338, ZrCl2 + * 11.9101, 22.9073, -2.4413, 2.9420, -1.3655, 7.3312,-10.8692, BaF2 + * 12.4073, 25.2586, -0.5256, 0.7548, -2.0655, 2.2598, -0.9944, BeC2 + * 9.9676, 24.0020, -0.4765, 1.0925, -3.6131, 4.2582, -1.8225, Be2O + * 11.3542, 22.8132, -1.4157, 4.1790, -7.3508, 5.5696, -0.4507, SrF2 + * 13.7587, 24.7160, -1.0103, 0.2376, -0.4664, -0.9114, 6.9672, ZrF2 + * 13.0910, 27.6502, 6.5468, 8.2502, 7.3334, 4.1191, 1.2402, FeF2 + * 12.5389, 37.9053, -1.3490, 3.1985, -1.1165, -6.7253, 7.3584, P4 + * 19.0240, 49.7099, -0.5565, -0.7375, -0.2251, -1.1324, 1.2457, SiH2F2 + * 3.2806, 41.7329, 32.0127, 34.5233, 27.1981, 13.3168, 13.4808, H3O+ + * 27.0859, 54.0398, 0.0077, 0.4169, -0.9261, -0.3135, 0.6322, C5 + * 19.7864, 37.9176, -0.7063, 1.7895, -1.5401, 0.9448, -0.6313, TiF3 + * 14.3199, 37.3165, -0.8450, 1.6603, -1.6009, 0.8934, -0.5070, TiCl3 + * 15.5540, 36.5254, -0.7361, 0.8503, -0.3688, 0.0324, 0.0881, ZrCl3 + * 10.6603, 34.6664, -0.4567, 3.2641,-13.6211, 27.6173,-20.7914, Na2Cl2 + * 18.1954, 60.7438, -0.7643, 2.2577,-14.4187, 28.3225,-20.4866, (NaOH)2 + * 28.8149, 64.3940, -0.2174, 1.3367, -6.6368, 8.6309, -4.6284, Be3O3 + * 10.8345, 33.9871, -1.3140, 7.4840,-21.9583, 33.6428,-20.3143, K2Cl2 + * 18.3196, 60.4179, -1.6298, 6.4524,-22.9230, 33.8810,-20.0092, (KOH)2 + * 20.4364, 49.7173, -0.6667, 0.8064, -0.1308, -0.4433, 0.8970, ZrCl4 + * 27.1266, 62.7471, -0.3813, 3.6624,-15.0927, 27.0694,-18.7738, (NaCN)2 + * 27.0557, 51.2712, -0.5271, 0.8930, -0.5666, 1.5292, -1.3568, ZrF4 + * 20.3442, 61.3686, -0.8410, 1.3617, -9.5297, 16.1158,-11.1739, (LiOH)2 + * 1.9300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CrH + * 1.0499, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Li2 + * 2.8020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, B2 + * 1.6060, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000/ F2 + DATA C05/ + * 0.7368, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Na2 + * 0.0790, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Mg2 + * 5.0310, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, P2 + * 2.4740, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Cl2 + * 0.5520, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, K2 + * 2.0430, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Cu2 + * 3.9600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, As2 + * 3.3870, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Se2 + * 3.0880, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Sb2 + * 2.6330, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Te2 + * 1.5395, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, I2 + * 0.4167, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Cs2 + * 2.4456, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, He2+ + * 6.2020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, C2+ + * 8.7076, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, N2+ + * 6.3670, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, O2+ + * 1.2600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, Ne2+ + * 4.9500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, P2+ + * 5.1430, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, S2+ + * 2.4286, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LiH + * 1.9730, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BeH + * 3.5390, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BH + * 3.0400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PH + * 1.7708, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, KH + * 2.6020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MnH + * 2.4980, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CoH + * 2.4510, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NiH + * 2.6020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CuH + * 0.8500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ZnH + * 2.8190, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GaH + * 2.6890, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeH + * 2.8020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsH + * 3.2200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SeH + * 3.7560, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HBr + * 1.7480, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, RbH + * 1.6600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SrH + * 2.0600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AgH + * 0.6770, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CdH + * 2.4810, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, InH + * 2.6900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SnH + * 2.4460, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SbH + * 2.7670, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TeH + * 3.0529, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HI + * 1.7790, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CsH + * 1.9500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BaH + * 1.8600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, YbH + * 3.3870, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PtH + * 3.3610, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AuH + * 0.3744, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HgH + * 1.9870, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000/ TlH + DATA C06/ + * 1.5900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PbH + * 2.9000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BiH + * 1.8450, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HeH+ + * 3.1440, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BeH+ + * 4.0849, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CH+ + * 4.4770, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NH+ + * 5.0182, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, OH+ + * 3.4230, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HF+ + * 2.0800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NeH+ + * 1.9390, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MgH+ + * 1.6310, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AlH+ + * 3.2440, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SiH+ + * 3.3790, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PH+ + * 3.5690, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SH+ + * 4.6569, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HCl+ + * 2.2000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ZnH+ + * 3.8920, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HBr+ + * 1.8220, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CdH+ + * 2.1080, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HgH+ + * 5.7110, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CF + * 5.2800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CP + * 4.0770, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CCl + * 6.0800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CSe + * 3.2570, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CBr + * 5.9720, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, RhC + * 6.5010, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, IrC + * 6.2840, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PtC + * 5.3950, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CN+ + * 8.3654, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CO+ + * 3.8770, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BN + * 3.3000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NF + * 3.7780, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AlN + * 6.3600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PN + * 3.4220, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NCl + * 4.9000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TiN + * 5.0310, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsN + * 3.8600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SeN + * 5.8200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ZrN + * 5.3000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NS+ + * 3.4910, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LiO + * 4.4900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BeO + * 2.2420, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, FO + * 2.7580, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NaO + * 6.0670, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PO + * 2.7337, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ClO + * 2.7760, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, KO + * 3.9860, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CaO + * 3.7100, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MnO + * 3.7600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NiO + * 2.9400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000/ CuO + DATA C07/ + * 3.8400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GaO + * 6.8040, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeO + * 4.9740, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsO + * 4.4150, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SeO + * 2.4289, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BrO + * 2.8230, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, RbO + * 4.3800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SrO + * 7.4900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NbO + * 3.5500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, InO + * 5.4300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SnO + * 4.4600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SbO + * 3.8600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TeO + * 2.4500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, IO + * 5.7900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BaO + * 7.1560, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TbO + * 6.8950, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LuO + * 8.2600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HfO + * 8.6560, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TaO + * 7.4200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, WO + * 4.0200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PtO + * 3.8400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PbO + * 3.4600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BiO + * 9.0510, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ThO + * 3.3400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BO+ + * 4.9100, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SiO+ + * 8.2400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PO+ + * 5.3950, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SO+ + * 5.0910, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsO+ + * 7.8490, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TaO+ + * 5.9500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LiF + * 5.9020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BeF + * 7.5500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BF + * 4.9090, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NaF + * 4.7600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MgF + * 4.5620, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PF + * 3.5220, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SF + * 5.0310, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, KF + * 6.1710, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ScF + * 4.5750, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MnF + * 4.4000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, NiF + * 4.4200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CuF + * 3.7300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ZnF + * 6.0200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GaF + * 5.3800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeF + * 4.2000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsF + * 3.4700, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SeF + * 2.8600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BrF + * 5.0800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, RbF + * 5.5400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SrF + * 7.0600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000/ YF + DATA C08/ + * 3.5300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AgF + * 3.1200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CdF + * 5.3100, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, InF + * 4.8920, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SnF + * 4.5000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SbF + * 2.7800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, IF + * 5.3210, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CsF + * 5.9800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BaF + * 6.7900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LaF + * 5.5500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HoF + * 5.3300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, YbF + * 4.1600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LuF + * 1.8000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HgF + * 4.5100, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TlF + * 3.6400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PbF + * 0.8650, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LiNa + * 4.4500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsP + * 3.6600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SbP + * 3.2350, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BeS + * 5.7110, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BS + * 4.2890, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PS + * 3.4300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CaS + * 4.9200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ScS + * 3.3900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CrS + * 2.8100, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CuS + * 5.4900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeS + * 3.8900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsS + * 3.8640, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SeS + * 3.4700, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SrS + * 5.4400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, YS + * 4.8000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SnS + * 3.4300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TeS + * 4.3000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BaS + * 5.9020, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, LaS + * 4.0900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PbS + * 3.2300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BiS + * 3.8420, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BeCl + * 5.3340, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BCl + * 3.2000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MgCl + * 4.2810, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SiCl + * 3.1920, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PCl + * 3.3900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ScCl + * 3.4700, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, MnCl + * 3.3800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, FeCl + * 3.8800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CuCl + * 2.3330, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ZnCl + * 4.7600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GaCl + * 4.0100, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeCl + * 4.6000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AsCl + * 3.3000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000/ SeCl + DATA C09/ + * 2.2346, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BrCl + * 4.3930, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, RbCl + * 4.2000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SrCl + * 5.3800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, YCl + * 3.2200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AgCl + * 2.1200, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CdCl + * 4.4000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, InCl + * 3.5900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SnCl + * 3.6900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SbCl + * 2.1514, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, ICl + * 4.5800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, CsCl + * 4.5500, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, BaCl + * 3.8400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, YbCl + * 2.8700, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AuCl + * 0.9150, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, HgCl + * 3.8300, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, TlCl + * 3.0800, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, PbCl + * 3.2600, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, AlSe + * 5.5400, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SiSe + * 4.9830, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeSe + * 3.8900, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, KBr + * 3.9770, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, SiTe + * 4.0720, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, GeTe + * 3.3000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000, 0.0000/ KI +C +C Coefficients for constructing partition functions (and then equilibrium +C constants, perhaps). For diatomic molecules other than H2 and CO, the +C data are from Sauval & Tatum (1984, ApJS, 56, 193). For H2 and CO, the +C data are from Irwin (1987, A&A, 182, 348). For polyatomic molecules, +C the coefficients are from Irwin (1988, A&AS, 74,145). +C Coefficients used to construct the partition function, as follows: +C +C log10(Q) = Sum{i=0,9}{PCOEF(i+1)*log10(THETA)**i} +C Ioniz. pot. + DATA P01/ + * 1.69179, -1.72270, 0.798033, -0.157089, H2 + * -0.535313, 1.75818, -2.63895, 1.35708, H2 + * 0.0, 0.0, 15.42593, H2 + * 3.615300, -1.773848, 0.3516181, 0.08620792, CO + * 0.2911791, -1.141469, 2.513133, -2.886502, CO + * 1.238932, 0.0, 14.01400, CO + * 4.344711818, -3.6343233, 1.415963, 0.01594, H2O + * 0.56542, -1.2583, 0.53796, 3*0.0, 12.62100, H2O + * 3.0929, -1.6778, 0.6743, -0.1874, 0.0000, 5*0.0, 13.01700, OH + * 3.2643, -1.7303, 0.4192, 0.0000, 0.0000, 5*0.0, 15.58100, N2 + * 4.2275, -1.9144, 0.7201, -1.3099, 1.1657, 5*0.0, 11.49000, SiO + * 1.0, 9*0., 10.42200, HS + * 5.117210341, -3.94844146, 1.23193, 0.076156, H2S + * 0.42163, -0.453534, 0.0, 3*0.0, 10.45700, H2S + * 3.0735, -1.8501, 0.9607, -0.3935, 0.0000, 5*0.0, 13.49000, NH + * 3.6908, -1.9801, 0.7704, -0.2247, 0.0000, 5*0.0, 7.91000, SiH + * 3.3586, -2.0656, 0.9624, -0.2239, 0.0000, 5*0.0, 10.64000, CH + * 2.5410, -2.4336, 1.4979, 0.0192, -0.7483, 5*0.0, -1.00000, H2+ + * 4.3073, -1.8255, 0.3765, 0.0000, 0.0000, 5*0.0, 9.26420, NO + * 3.6704, -2.2682, 0.9354, -0.2597, 0.0000, 5*0.0, 7.20000, MgH + * 2.8005, -1.7476, 0.5310, 0.0000, 0.0000, 5*0.0, 12.74400, HCl + * 4.8026, -1.9753, 0.2600, 0.0000, 0.0000, 5*0.0, 10.53000, SiS + * 6.103792598, -4.3938712, 0.662588, 0.3751, AlOH + * 0.38386, -0.2147, 0.0, 3*0.0, -1.00000, AlOH + * 4.819621858, -3.84200734, 1.5386462, 0.784399, NH2 + * -2.34404, 2.50803, -1.13304, 3*0.0, 11.14000, NH2 + * 3.3209, -2.5909, 1.7415, -0.7636, 0.0000, 5*0.0, 5.50000, AlH + * 4.0078, -2.1514, 0.9226, -0.1671, 0.0000, 5*0.0, 13.59800, CN + * 6.01081285, -4.438833, 0.840462, 0.2945, CO2 + * 0.3694, -0.273, 0.0, 3*0.0, 13.77700, CO2 + * 4.7963, -2.1308, 0.5224, 0.0000, 0.0000, 5*0.0, 10.29400, SO +C The line with 5.7765 is from Alard and Hauschildt who artificially increased +C TiO parition function by a factor of 3. Also change in ionization energy +C according to the latest NIST data. +C * 5.7765, -2.3739, 0.8940, -0.3641, 0.0000, 5*0.0, 6.40000, TiO + * 5.3051, -2.3739, 0.8940, -0.3641, 0.0000, 5*0.0, 6.81900, TiO + * 5.0796, -2.1967, 0.4101, 0.0000, 0.0000, 5*0.0, 9.35600, S2 + * 4.6265980, -2.5625800, 0.38885943, 0.40219820, FeH + * -0.21386399, 0.027845045, 0.0, 3*0.0, 7.37000, FeH + * 5.884176216, -5.8364867, 1.608417, 1.50876, NH3 + * -0.59607, -0.58961, 0.2459, 3*0.0, -1.00000, NH3 + * 5.434042379, -4.2409874, 0.988745, 0.49464, HCN + * 0.03719, -0.22924, 0.0, 3*0.0, 13.60000, HCN + * 6.298781639, -3.85672804, 0.8551678, 0.321901, HCO + * 0.020274, 0.15254, -0.25298, 3*0.0, 8.12000, HCO + * 4.0636, -2.0779, 0.7660, -0.2111, 0.0000, 5*0.0, 12.06970, O2 + * 1.0, 9*0., 10.39600, CH2 + * 2.4164, -1.6132, 0.6357, -0.1767, 0.0000, 5*0.0, 16.03000, HF + * 1.0, 9*0., -1.00000, H3+ + * 3.8411, -2.3891, 1.3578, -0.6893, 0.0000, 5*0.0, 5.86000, CaH + * 1.0, 9*0., -1.00000, Al2O + * 4.9191, -2.6291, 0.5831, 0.3163, 0.0000, 5*0.0, 9.46000, AlO + * 1.0, 9*0., 9.84000, CH3 + * 1.0, 9*0., 8.80000, SiH2 + * 5.3182, -2.6502, -0.2781, -0.7823, 1.3107, 5*0.0, 8.76000, MgO + * 4.3091, -2.2406, 0.4865, -0.2049, 0.0000, 5*0.0, 11.40000, C2 + * 1.0, 9*0., 9.50000, TiO2 + * 8.457240767, -4.1987868, 0.334575, 0.20744, VO2 + * 0.18226, -0.053465, 0.0, 3*0.0, -1.00000, VO2 + * 3.5453, -2.3457, 0.8557, -0.1685, 0.0000, 5*0.0, 4.70000, NaH + * 5.1115, -2.2303, 0.8001, -0.5192, 0.0000, 5*0.0, 9.40000, AlCl + * 4.5405, -2.1033, 0.6208, -0.2930, 0.0000, 5*0.0, -1.00000, AlF + * 5.0687, -2.2186, 0.9545, -0.4592, 0.0000, 5*0.0, 7.23860, VO + * 4.1646, -1.9348, 0.8034, -1.3669, 1.1561, 5*0.0, 11.33000, CS + * 6.8401894714, -4.338616427, 0.71600166, 0.128126, MgOH + * 0.5978087, -0.8658369, 0.385049, 3*0.0, 7.50000, MgOH + * 1.0, 9*0., 11.90000, PO2 + * 7.1623971155, -4.471282563, 1.1221899, -0.558812, CaOH + * 0.2294, 1.78658, -2.95118, 1.41591, CaOH + * 2*0.0, 5.80000, CaOH + * 1.0, 9*0., 9.82400/ PH2 + DATA P02/ + * 1.0, 9*0., 11.61000, C2H + * 4.8065, -2.2129, 0.9991, -0.5414, 0.0000, 5*0.0, -1.00000, ScO + * 1.0, 9*0., -1.00000, AlO2H + * 5.2461, -2.1319, 0.5340, -0.2309, 0.0000, 5*0.0, -1.00000, AlS + * 5.5642, -2.1947, 0.5065, 0.0000, 0.0000, 5*0.0, 8.90000, FeO + * 5.5270, -2.1311, 0.6523, -0.2533, 0.0000, 5*0.0, 7.85000, CrO + * 1.0, 9*0., 12.61000, CH4 + * 4.8052, -1.9619, 0.3140, 0.0000, 0.0000, 5*0.0, 8.87000, NS + * 1.0, 9*0., 12.34900, SO2 + * 4.6570, -2.3587, 0.8819, -0.1642, 0.0000, 5*0.0, -1.00000, SiN + * 1.0, 9*0., -1.00000, OH- + * 5.3279, -2.4694, 0.2164, -0.2313, 0.0000, 5*0.0, 6.00000, ZrO + * 3.5649, -1.7328, 0.4241, 0.0000, 0.0000, 5*0.0, -1.00000, NO+ + * 8.72011985, -4.247295, 0.2758, 0.20738, ZrO2 + * 0.09406, 0.0, 0.0, 3*0.0, -1.00000, ZrO2 + * 3.9953, -1.8665, 0.5965, -0.1617, 0.0000, 5*0.0, 13.30000, BO + * 1.0, 9*0., -1.00000, SiO2 + * 1.0, 9*0., -1.00000, HBO + * 5.1477, -1.8671, 0.2404, 0.0000, 0.0000, 5*0.0, 9.20000, SiC + * 1.0, 9*0., -1.00000, YO2 + * 5.8948, -2.2183, 0.5928, -0.3106, 0.0000, 5*0.0, 7.10000, TiS + * 1.0, 9*0., -1.00000, HBO2 + * 7.1220464309, -6.966653604, 1.9668235, 0.362597, C2H2 + * 0.608996, -0.920435, 0.271892, 3*0.0, 11.40000, C2H2 + * 1.0, 9*0., 11.18500, OCS + * 1.0, 9*0., -1.00000, ZrO+ + * 1.0, 9*0., -1.00000, NaOH + * 5.7494, -2.3340, 0.8685, -0.5306, 0.0000, 5*0.0, 5.86000, CaCl + * 1.0, 9*0., -1.00000, AlOF + * 4.9515, -2.0866, 0.6565, -0.3082, 0.0000, 5*0.0, 6.00000, YO + * 5.3364, -2.2844, 0.2820, 0.1185, 0.0000, 5*0.0, -1.00000, NaCl + * 1.0, 9*0., -1.00000, C2O + * 1.0, 9*0., 10.79000, CHP + * 1.0, 9*0., -1.00000, HS- + * 1.0, 9*0., -1.00000, H2- + * 1.0, 9*0., 6.00000, TiH + * 1.0, 9*0., 9.86900, PH3 + * 5.0367, -2.1625, 0.4859, -0.1780, 0.0000, 5*0.0, -1.00000, MgS + * 1.0, 9*0., -1.00000, TiO+ + * 1.0, 9*0., -1.00000, LaO2 + * 5.2617, -2.1485, 0.5647, -0.2985, 0.0000, 5*0.0, -1.00000, Si2 + * 1.0, 9*0., -1.00000, SiH4 + * 1.0, 9*0., 9.80000, BH2 + * 1.0, 9*0., -1.00000, AlOCl + * 5.1147, -2.5016, 1.0445, -0.3135, 0.0000, 5*0.0, 4.95000, LaO + * 1.0, 9*0., 12.00000, C2N + * 1.0, 9*0., -1.00000, AlBO2 + * 5.6860, -2.3016, 0.2086, 0.1763, 0.0000, 5*0.0, -1.00000, KCl + * 1.0, 9*0., -1.00000, SiH- + * 5.2010, -2.2653, 0.8941, -0.5384, 0.0000, 5*0.0, -1.00000, CaF + * 1.0, 9*0., -1.00000, CaO2H2 + * 1.0, 9*0., 7.50000/ KOH + DATA P03/ + * 1.0, 9*0., -1.00000, CN- + * 1.0, 9*0., -1.00000, Al2O2 + * 1.0, 9*0., -1.00000, BaOH + * 1.0, 9*0., -1.00000, SrOH + * 1.0, 9*0., -1.00000, BO2 + * 5.0871, -2.0375, 0.4478, -0.1243, 0.0000, 5*0.0, 7.54000, SiF + * 1.0, 9*0., -1.00000, CH- + * 6.618407932, -3.576399, 0.883642, 0.087548, C3 + * 0.04817, -0.16471, 0.0, 3*0.0, -1.00000, C3 + * 1.0, 9*0., -1.00000, C2- + * 1.0, 9*0., -1.00000, MgO2H2 + * 1.0, 9*0., -1.00000, BeOH + * 1.0, 9*0., -1.00000, HBS + * 7.54651307623,-5.075563869, 1.82960795, 0.0983258, SiC2 + * -6.335157, 14.33103, -13.01689, 4.428233, SiC2 + * 2*0.0, 10.20000, SiC2 + * 1.0, 9*0., -1.00000, FeO2H2 + * 1.0, 9*0., -1.00000, CrO2 + * 1.0, 9*0., -1.00000, BeH2O2 + * 1.0, 9*0., -1.00000, BH3 + * 1.0, 9*0., -1.00000, NaCN + * 1.0, 9*0., -1.00000, BeH2 + * 1.0, 9*0., -1.00000, Si2N + * 1.0, 9*0., -1.00000, CaCl2 + * 1.0, 9*0., -1.00000, NaBO2 + * 1.0, 9*0., -1.00000, C3H + * 1.0, 9*0., -1.00000, OBF + * 1.0, 9*0., 10.07300, CS2 + * 1.0, 9*0., -1.00000, LiOH + * 5.5538, -2.3365, 0.5754, -0.2119, 0.0000, 5*0.0, 5.40000, Al2 + * 4.5605, -2.2216, 0.5760, -0.1706, 0.0000, 5*0.0, 9.57000, LiCl + * 1.0, 9*0., -1.00000, TiOCl + * 1.0, 9*0., -1.00000, C2H4 + * 1.0, 9*0., -1.00000, CHCl + * 1.0, 9*0., -1.00000, TiCl + * 1.0, 9*0., -1.00000, AlOF2 + * 1.0, 9*0., -1.00000, KBO2 + * 1.0, 9*0., -1.00000, Si2C + * 1.0, 9*0., 10.06000, CHF + * 1.0, 9*0., -1.00000, BO- + * 1.0, 9*0., -1.00000, AlO2 + * 1.0, 9*0., -1.00000, BaO2H2 + * 1.0, 9*0., -1.00000, OTiF + * 1.0, 9*0., -1.00000, CS- + * 1.0, 9*0., -1.00000, C2N2 + * 1.0, 9*0., -1.00000, SrO2H2 + * 1.0, 9*0., 12.36000, ClCN + * 1.0, 9*0., -1.00000, AlClF + * 1.0, 9*0., -1.00000, KCN + * 1.0, 9*0., -1.00000, AlCl2 + * 1.0, 9*0., -1.00000, BaCl2 + * 1.0, 9*0., -1.00000, AlF2 + * 1.0, 9*0., -1.00000/ MgCl2 + DATA P04/ + * 1.0, 9*0., -1.00000, FeO- + * 1.0, 9*0., -1.00000, BO2H2 + * 1.0, 9*0., -1.00000, SiH3Cl + * 1.0, 9*0., -1.00000, FeCl2 + * 1.0, 9*0., -1.00000, Si3 + * 1.0, 9*0., -1.00000, SiH3F + * 1.0, 9*0., -1.00000, CH3Cl + * 1.0, 9*0., -1.00000, SrCl2 + * 1.0, 9*0., -1.00000, CaF2 + * 1.0, 9*0., -1.00000, TiF2 + * 1.0, 9*0., -1.00000, LiBO2 + * 1.0, 9*0., -1.00000, MgClF + * 1.0, 9*0., -1.00000, BeBO2 + * 1.0, 9*0., -1.00000, C2HCl + * 1.0, 9*0., -1.00000, TiCl2 + * 1.0, 9*0., -1.00000, C4 + * 1.0, 9*0., -1.00000, H3BO3 + * 1.0, 9*0., -1.00000, MgF2 + * 1.0, 9*0., -1.00000, BaClF + * 1.0, 9*0., -1.00000, BeF2 + * 1.0, 9*0., -1.00000, C2HF + * 1.0, 9*0., -1.00000, BeCl2 + * 1.0, 9*0., -1.00000, TiOCl2 + * 1.0, 9*0., -1.00000, ZrCl2 + * 1.0, 9*0., -1.00000, BaF2 + * 1.0, 9*0., -1.00000, BeC2 + * 1.0, 9*0., -1.00000, Be2O + * 1.0, 9*0., -1.00000, SrF2 + * 1.0, 9*0., -1.00000, ZrF2 + * 1.0, 9*0., -1.00000, FeF2 + * 1.0, 9*0., -1.00000, P4 + * 1.0, 9*0., -1.00000, SiH2F2 + * 1.0, 9*0., -1.00000, H3O+ + * 1.0, 9*0., -1.00000, C5 + * 1.0, 9*0., -1.00000, TiF3 + * 1.0, 9*0., -1.00000, TiCl3 + * 1.0, 9*0., -1.00000, ZrCl3 + * 1.0, 9*0., -1.00000, Na2Cl2 + * 1.0, 9*0., -1.00000, Na2O2H2 + * 1.0, 9*0., -1.00000, Be3O3 + * 1.0, 9*0., -1.00000, K2Cl2 + * 1.0, 9*0., -1.00000, K2O2H2 + * 1.0, 9*0., -1.00000, ZrCl4 + * 1.0, 9*0., -1.00000, Na2C2N2 + * 1.0, 9*0., -1.00000, ZrF4 + * 1.0, 9*0., -1.00000, Li2O2H2 + * 1.0, 9*0., 7.33000, CrH + * 1.0, 9*0., -1.00000, Li2 + * 1.0, 9*0., -1.00000, B2 + * 1.0, 9*0., -1.00000/ F2 + DATA P05/ + * 1.0, 9*0., -1.00000, Na2 + * 1.0, 9*0., -1.00000, Mg2 + * 1.0, 9*0., -1.00000, P2 + * 1.0, 9*0., -1.00000, Cl2 + * 1.0, 9*0., -1.00000, K2 + * 1.0, 9*0., -1.00000, Cu2 + * 1.0, 9*0., -1.00000, As2 + * 1.0, 9*0., -1.00000, Se2 + * 1.0, 9*0., -1.00000, Sb2 + * 1.0, 9*0., -1.00000, Te2 + * 1.0, 9*0., -1.00000, I2 + * 1.0, 9*0., -1.00000, Cs2 + * 1.0, 9*0., -1.00000, He2+ + * 1.0, 9*0., -1.00000, C2+ + * 1.0, 9*0., -1.00000, N2+ + * 1.0, 9*0., -1.00000, O2+ + * 1.0, 9*0., -1.00000, Ne2+ + * 1.0, 9*0., -1.00000, P2+ + * 1.0, 9*0., -1.00000, S2+ + * 1.0, 9*0., -1.00000, LiH + * 1.0, 9*0., -1.00000, BeH + * 1.0, 9*0., -1.00000, BH + * 1.0, 9*0., -1.00000, PH + * 1.0, 9*0., -1.00000, KH + * 1.0, 9*0., -1.00000, MnH + * 1.0, 9*0., -1.00000, CoH + * 1.0, 9*0., -1.00000, NiH + * 1.0, 9*0., -1.00000, CuH + * 1.0, 9*0., -1.00000, ZnH + * 1.0, 9*0., -1.00000, GaH + * 1.0, 9*0., -1.00000, GeH + * 1.0, 9*0., -1.00000, AsH + * 1.0, 9*0., -1.00000, SeH + * 1.0, 9*0., -1.00000, HBr + * 1.0, 9*0., -1.00000, RbH + * 1.0, 9*0., -1.00000, SrH + * 1.0, 9*0., -1.00000, AgH + * 1.0, 9*0., -1.00000, CdH + * 1.0, 9*0., -1.00000, InH + * 1.0, 9*0., -1.00000, SnH + * 1.0, 9*0., -1.00000, SbH + * 1.0, 9*0., -1.00000, TeH + * 1.0, 9*0., -1.00000, HI + * 1.0, 9*0., -1.00000, CsH + * 1.0, 9*0., -1.00000, BaH + * 1.0, 9*0., -1.00000, YbH + * 1.0, 9*0., -1.00000, PtH + * 1.0, 9*0., -1.00000, AuH + * 1.0, 9*0., -1.00000, HgH + * 1.0, 9*0., -1.00000/ TlH + DATA P06/ + * 1.0, 9*0., -1.00000, PbH + * 1.0, 9*0., -1.00000, BiH + * 1.0, 9*0., -1.00000, HeH+ + * 1.0, 9*0., -1.00000, BeH+ + * 1.0, 9*0., -1.00000, CH+ + * 1.0, 9*0., -1.00000, NH+ + * 1.0, 9*0., -1.00000, OH+ + * 1.0, 9*0., -1.00000, HF+ + * 1.0, 9*0., -1.00000, NeH+ + * 1.0, 9*0., -1.00000, MgH+ + * 1.0, 9*0., -1.00000, AlH+ + * 1.0, 9*0., -1.00000, SiH+ + * 1.0, 9*0., -1.00000, PH+ + * 1.0, 9*0., -1.00000, SH+ + * 1.0, 9*0., -1.00000, HCl+ + * 1.0, 9*0., -1.00000, ZnH+ + * 1.0, 9*0., -1.00000, HBr+ + * 1.0, 9*0., -1.00000, CdH+ + * 1.0, 9*0., -1.00000, HgH+ + * 1.0, 9*0., -1.00000, CF + * 1.0, 9*0., -1.00000, CP + * 1.0, 9*0., -1.00000, CCl + * 1.0, 9*0., -1.00000, CSe + * 1.0, 9*0., -1.00000, CBr + * 1.0, 9*0., -1.00000, RhC + * 1.0, 9*0., -1.00000, IrC + * 1.0, 9*0., -1.00000, PtC + * 1.0, 9*0., -1.00000, CN+ + * 1.0, 9*0., -1.00000, CO+ + * 1.0, 9*0., -1.00000, BN + * 1.0, 9*0., -1.00000, NF + * 1.0, 9*0., -1.00000, AlN + * 1.0, 9*0., -1.00000, PN + * 1.0, 9*0., -1.00000, NCl + * 1.0, 9*0., -1.00000, TiN + * 1.0, 9*0., -1.00000, AsN + * 1.0, 9*0., -1.00000, SeN + * 1.0, 9*0., -1.00000, ZrN + * 1.0, 9*0., -1.00000, NS+ + * 1.0, 9*0., -1.00000, LiO + * 1.0, 9*0., -1.00000, BeO + * 1.0, 9*0., -1.00000, FO + * 1.0, 9*0., -1.00000, NaO + * 1.0, 9*0., -1.00000, PO + * 1.0, 9*0., -1.00000, ClO + * 1.0, 9*0., -1.00000, KO + * 1.0, 9*0., -1.00000, CaO + * 1.0, 9*0., -1.00000, MnO + * 1.0, 9*0., -1.00000, NiO + * 1.0, 9*0., -1.00000/ CuO + DATA P07/ + * 1.0, 9*0., -1.00000, GaO + * 1.0, 9*0., -1.00000, GeO + * 1.0, 9*0., -1.00000, AsO + * 1.0, 9*0., -1.00000, SeO + * 1.0, 9*0., -1.00000, BrO + * 1.0, 9*0., -1.00000, RbO + * 1.0, 9*0., -1.00000, SrO + * 1.0, 9*0., -1.00000, NbO + * 1.0, 9*0., -1.00000, InO + * 1.0, 9*0., -1.00000, SnO + * 1.0, 9*0., -1.00000, SbO + * 1.0, 9*0., -1.00000, TeO + * 1.0, 9*0., -1.00000, IO + * 1.0, 9*0., -1.00000, BaO + * 1.0, 9*0., -1.00000, TbO + * 1.0, 9*0., -1.00000, LuO + * 1.0, 9*0., -1.00000, HfO + * 1.0, 9*0., -1.00000, TaO + * 1.0, 9*0., -1.00000, WO + * 1.0, 9*0., -1.00000, PtO + * 1.0, 9*0., -1.00000, PbO + * 1.0, 9*0., -1.00000, BiO + * 1.0, 9*0., -1.00000, ThO + * 1.0, 9*0., -1.00000, BO+ + * 1.0, 9*0., -1.00000, SiO+ + * 1.0, 9*0., -1.00000, PO+ + * 1.0, 9*0., -1.00000, SO+ + * 1.0, 9*0., -1.00000, AsO+ + * 1.0, 9*0., -1.00000, TaO+ + * 1.0, 9*0., -1.00000, LiF + * 1.0, 9*0., -1.00000, BeF + * 1.0, 9*0., -1.00000, BF + * 1.0, 9*0., -1.00000, NaF + * 1.0, 9*0., -1.00000, MgF + * 1.0, 9*0., -1.00000, PF + * 1.0, 9*0., -1.00000, SF + * 1.0, 9*0., -1.00000, KF + * 1.0, 9*0., -1.00000, ScF + * 1.0, 9*0., -1.00000, MnF + * 1.0, 9*0., -1.00000, NiF + * 1.0, 9*0., -1.00000, CuF + * 1.0, 9*0., -1.00000, ZnF + * 1.0, 9*0., -1.00000, GaF + * 1.0, 9*0., -1.00000, GeF + * 1.0, 9*0., -1.00000, AsF + * 1.0, 9*0., -1.00000, SeF + * 1.0, 9*0., -1.00000, BrF + * 1.0, 9*0., -1.00000, RbF + * 1.0, 9*0., -1.00000, SrF + * 1.0, 9*0., -1.00000/ YF + DATA P08/ + * 1.0, 9*0., -1.00000, AgF + * 1.0, 9*0., -1.00000, CdF + * 1.0, 9*0., -1.00000, InF + * 1.0, 9*0., -1.00000, SnF + * 1.0, 9*0., -1.00000, SbF + * 1.0, 9*0., -1.00000, IF + * 1.0, 9*0., -1.00000, CsF + * 1.0, 9*0., -1.00000, BaF + * 1.0, 9*0., -1.00000, LaF + * 1.0, 9*0., -1.00000, HoF + * 1.0, 9*0., -1.00000, YbF + * 1.0, 9*0., -1.00000, LuF + * 1.0, 9*0., -1.00000, HgF + * 1.0, 9*0., -1.00000, TlF + * 1.0, 9*0., -1.00000, PbF + * 1.0, 9*0., -1.00000, LiNa + * 1.0, 9*0., -1.00000, AsP + * 1.0, 9*0., -1.00000, SbP + * 1.0, 9*0., -1.00000, BeS + * 1.0, 9*0., -1.00000, BS + * 1.0, 9*0., -1.00000, PS + * 1.0, 9*0., -1.00000, CaS + * 1.0, 9*0., -1.00000, ScS + * 1.0, 9*0., -1.00000, CrS + * 1.0, 9*0., -1.00000, CuS + * 1.0, 9*0., -1.00000, GeS + * 1.0, 9*0., -1.00000, AsS + * 1.0, 9*0., -1.00000, SeS + * 1.0, 9*0., -1.00000, SrS + * 1.0, 9*0., -1.00000, YS + * 1.0, 9*0., -1.00000, SnS + * 1.0, 9*0., -1.00000, TeS + * 1.0, 9*0., -1.00000, BaS + * 1.0, 9*0., -1.00000, LaS + * 1.0, 9*0., -1.00000, PbS + * 1.0, 9*0., -1.00000, BiS + * 1.0, 9*0., -1.00000, BeCl + * 1.0, 9*0., -1.00000, BCl + * 1.0, 9*0., -1.00000, MgCl + * 1.0, 9*0., -1.00000, SiCl + * 1.0, 9*0., -1.00000, PCl + * 1.0, 9*0., -1.00000, ScCl + * 1.0, 9*0., -1.00000, MnCl + * 1.0, 9*0., -1.00000, FeCl + * 1.0, 9*0., -1.00000, CuCl + * 1.0, 9*0., -1.00000, ZnCl + * 1.0, 9*0., -1.00000, GaCl + * 1.0, 9*0., -1.00000, GeCl + * 1.0, 9*0., -1.00000, AsCl + * 1.0, 9*0., -1.00000/ SeCl + DATA P09/ + * 1.0, 9*0., -1.00000, BrCl + * 1.0, 9*0., -1.00000, RbCl + * 1.0, 9*0., -1.00000, SrCl + * 1.0, 9*0., -1.00000, YCl + * 1.0, 9*0., -1.00000, AgCl + * 1.0, 9*0., -1.00000, CdCl + * 1.0, 9*0., -1.00000, InCl + * 1.0, 9*0., -1.00000, SnCl + * 1.0, 9*0., -1.00000, SbCl + * 1.0, 9*0., -1.00000, ICl + * 1.0, 9*0., -1.00000, CsCl + * 1.0, 9*0., -1.00000, BaCl + * 1.0, 9*0., -1.00000, YbCl + * 1.0, 9*0., -1.00000, AuCl + * 1.0, 9*0., -1.00000, HgCl + * 1.0, 9*0., -1.00000, TlCl + * 1.0, 9*0., -1.00000, PbCl + * 1.0, 9*0., -1.00000, AlSe + * 1.0, 9*0., -1.00000, SiSe + * 1.0, 9*0., -1.00000, GeSe + * 1.0, 9*0., -1.00000, KBr + * 1.0, 9*0., -1.00000, SiTe + * 1.0, 9*0., -1.00000, GeTe + * 1.0, 9*0., -1.00000/ KI +C +C +C Try to find the input speicies name (SPNAME) in the list (SPLIST) of +C species for which we have equilibrium constant coefficients. Note that +C the index is stored in a new variable J, rather than using the loop +C variable I, because some optimizers don't save the loop variable after +C normal termination of the loop. +C + DO 1 I=1,MSPEC + J=I + IF(SPLIST(J).EQ.SPNAME) GO TO 2 + 1 CONTINUE +C +C Fall through to here, if requested molecule was not in SPLIST. +C Print a warning, but return anyway. +C + WRITE(*,*) 'MOLCON: Don''t have the equilibrium constant for ', + * 'molecule: "', SPNAME, '"' + EQK =1.D20 + PART=1.D0 + RETURN +C +C Calculate independent variable for polynomial expansions. +C Note that the polynomial expansions in Sauval & Tatum (1984) and Irwin +C (1987,1988) are in terms of log10(5040/T), not log10(5039.7475/T), +C even though log10(exp(-D/kT)) = -D/kT/log(10) = -D * log(10)/k / T = +C = -D * 5039.7475/T = -D * Theta. +C + 2 TLIM=MAX(1250.,T) + TH=5040.D0/TLIM + LOGTH=LOG10(TH) +C +C Construct equilibrium constant from polynomial coefficients and +C dissociation constant. A "+1" term at the end would convert from +C pascals (i.e. N/m/m as in Sauval) to dynes/cm/cm. +C +c if (t.lt.1600) logth=log10(5040.0/1600.0) +c if (t.gt.7730) logth=log10(5040.0/7730.0) + EQK=COEF(2,J)+LOGTH*(COEF(3,J)+LOGTH*(COEF(4,J)+ + & LOGTH*(COEF(5,J)+LOGTH*(COEF(6,J)+ + & LOGTH*(COEF(7,J)))))) + & -TH*COEF(1,J) +C & +1.0D0 + EQK =10.D0**EQK +C +C Just for the reference, the relation between partition functions +C and equilibrium constant: +C +C P(A)*P(B)*... N(A)*N(B)*... +C K(AB...) = ------------- = kT-------------- = +C P(AB...) N(AB...) +C +C 2*pi*kT 3/2 M(A)*M(B)*... 3/2 Q(A)*Q(B)*... +C = kT*(-------) * (-------------) * ------------- * exp(-D(AB)/kT) +C h^2 M(AB...) Q(AB...) +C +C where, K - equilibrium constant, Q - partition functions, M - masses +C P - partial pressures, N - number densities, T - temperature, +C D - complete dissociation energy, h - plank constant. Remember +C to use masses in grams (1 amu = 1.660540E-24 g) and energy in +C ergs (1 eV = 1.60219E-12 ergs). Also, k = 1.38065E-16 erg/K, +C h = 6.626076E-27 erg s, and pi = 3.1415926536. +C +C Construct partition function from polynomial coefficients. +C + PART=PCOEF(NPCOEF-1,J) + DO I=NPCOEF-2,1,-1 + PART=LOGTH*PART+PCOEF(I,J) + END DO +C +C Copy ionization potential +C + PION=PCOEF(NPCOEF,J) +C +C Calculate equilibrium constant (EQK) from partition function, dissociation +C constant, and other information passed into subroutine. The constants used +C are: 79.733501 = 1.5*log10(2*pi/h/h) [in cgs units] and +C -15.859914 = alog10(k) [in cgs units]. +C 5039.7475 = alog10(e)*k*(eV/erg) +C +c EQK_ST=(NTOT-1)*(79.733501D0+2.5D0*(LOG10(TLIM)-15.859914D0))+ +c & 1.5D0*RATIOM+QPRD-PART-COEF(1,J)*5039.7475D0/TLIM +C +C Convert equilibrium constant and partition function from logarithms. +C +c EQK_ST=10.D0**EQK_ST + PART=10.D0**PART +C +C Check if there is relevant data in Paul Barklem's tables +C + CALL KP_Q_SPLN(SPNAME,T,Qm_spln,Kp_spln,D0,BARKLEM) + IF(BARKLEM) THEN + COEF(1,J)=D0 +c EQK =Kp_spln-D0*5039.7475D0/TLIM + EQK =Kp_spln-D0*5040.D0/T + EQK =10.D0**EQK + PART=10.D0**Qm_spln + ENDIF + +c if(spname.eq.'H3O+') then +c EQK_ST=(NTOT-1)*(79.733501D0+2.5D0*(LOG10(T)-15.859914D0))+ +cc & 1.5D0*RATIOM+QPRD-PART-COEF(1,J)*5039.7475D0/T +c & 1.5D0*RATIOM+QPRD-PART-COEF(1,J)*5040.D0/T +c EQK=10.D0**EQK_ST +c endif +c write(*,'(''cMOLCON:'',F10.1,A9,5G13.6)') T,SPNAME,EQK, +c & PART,BARKLEM +c if(spname.eq.'NO') write(*,'(a,f10.2,1p3e16.8)') +c & spname,t , eqk, eqk_st, part +c if(spname.eq.'C3') write(*,'(a,f10.2,1p6e16.8)') +c & spname,t , eqk, eqk_st, part, TH, LOGTH, TLIM +c if(spname.eq.'H3O+') write(*,'(a,f10.2,1p3e16.8)') +c & spname,t , eqk, eqk_st, part +c if(spname.eq.'SiS') write(*,'(a,f10.2,1p3e16.8)') +c & spname,t , eqk, eqk_st, part +c if(spname.eq.'NO') write(*,'(a,f10.2,1p3e16.8,L)') +c & spname,t , eqk, eqk_st, part,barklem +c if(spname.eq.'CH') write(*,'(a,f10.2,1p5e16.8,L)') +c & spname,t , eqk, eqk_st, part,COEF(1,J),Kp_spln,barklem +c if(spname.eq.'H-') write(*,'(a,f10.2,1p5e16.8,L)') +c & spname,t , eqk, eqk_st, part,COEF(1,J),Kp_spln,barklem +c if(spname.eq.'CH-') write(*,'(a,f10.2,1p5e16.8,L)') +c & spname,t , eqk, eqk_st, part,COEF(1,J),Kp_spln,barklem +c if(spname.eq.'OH-') write(*,'(a,f10.2,1p5e16.8,L)') +c & spname,t , eqk, eqk_st, part,COEF(1,J),Kp_spln,barklem +c if(spname.eq.'CH-') write(*,'(a,f10.2,1p3e14.6,i3,1p2e14.6,L)') +c & spname,t , eqk, eqk_st, part,NTOT,QPRD,RATIOM,BARKLEM +c if(spname.eq.'H2') write(*,'(a,f10.2,1p3e14.6,i3,1p2e14.6)') +c & spname,t , eqk, eqk_st, part,NTOT,Kp_spln,COEF(1,J)*5040.D0/T +c +c Don't use EQK_ST based on partition function - use direct fit to EQK. +c +c EQK=EQK_ST +C +C Done. +C + RETURN + END +C---------------------- Start of Barklem subroutines ------------------------ +C----------------------- End of Berklem subroutines ------------------------ + SUBROUTINE SPL_INIT(X,Y,Y2,U,N) +C +C Computes second derivative approximations for cubic spline interpolation +C + IMPLICIT NONE + INTEGER N + REAL*8 X(N),Y(N),Y2(N),U(N) + INTEGER I + REAL*8 SIG,P,YY1,YY2,YY3 +C +C Natural lower boundary condition +C + Y2(1)=0.D0 + U(1)=0.D0 + DO I=2,N-1 + SIG=(X(I)-X(I-1))/(X(I+1)-X(I-1)) + P=SIG*Y2(I-1)+2.D0 + Y2(I)=(SIG-1.D0)/P + YY1=Y(I-1) + YY2=Y(I ) + YY3=Y(I+1) + U(I)=(6.D0*((YY3-YY2)/(X(I+1)-X(I))-(YY2-YY1)/ + / (X(I)-X(I-1)))/(X(I+1)-X(I-1))-SIG*U(I-1))/P + END DO +C +C Natural upper boundary condition +C + Y2(N)=0.D0 + DO I=N-1,1,-1 + Y2(I)=Y2(I)*Y2(I+1)+U(I) + END DO +C + RETURN + END + + REAL*8 FUNCTION SPL_INTERP(KLO,KHI,XA,YA,Y2A,N,X) +C +C Performs cubic spline interpolation +C + IMPLICIT NONE + INTEGER KLO,KHI,N + REAL*8 XA(N),YA(N),Y2A(N),X + REAL*8 A,B,H,Y1,Y2 +C + H=XA(KHI)-XA(KLO) + A=(XA(KHI)-X)/H + B=(X-XA(KLO))/H + Y1=YA(KLO) + Y2=YA(KHI) + SPL_INTERP=A*Y1+B*Y2+((A*A-1.D0)*A*Y2A(KLO)+ + + (B*B-1.D0)*B*Y2A(KHI))*(H*H)/6.D0 +C + RETURN + END + + SUBROUTINE XSAHA(IEL,TT,XNELEC,XNATOM,MAXION,POTI,FRCT,MODE) +C +C MODE=1 returns ionization fractions/partition functions +C MODE=2 returns ionization fractions +C MODE=3 returns partition functions +C MODE=4 returns total number of electrons produced +C MODE=5 returns in MAXION(!) the number of ionization stages +C available in XSAHA +C +C ALL OF THE ABOVE IS FOR ALL IONIZATION STAGES UP TO MAXION +C +C Parameters: +C IEL - (input) element atomic number (Hydrogen: 1) +C TT - (input) temperature (Kelvins) +C XNELEC - (input) electron number density (cm^-3) +C XNATOM - (input) particle number density (excluding electrons) (cm^-3) +C MAXION - (input/output) size of the output arrays +C POTI - (output array of MAXION) ionization potential (eV) +C FRCT - (output array of MAXION) results according to MODE +C MODE - (input) see above +C + INTEGER ELESIZ,IONSIZ,IEL + PARAMETER (ELESIZ=100,IONSIZ=6) + DOUBLE PRECISION FFF(IONSIZ),FEXARG,FRCT(MAXION),CF + REAL IP(IONSIZ),PART(IONSIZ),POTLO(IONSIZ),SCALE(4), + * POTI(MAXION),TT + INTEGER LOCZ(ELESIZ+1) + LOGICAL FIRST + + INTEGER SIZ_H ,SIZ_He,SIZ_Li,SIZ_Be,SIZ_B ,SIZ_C ,SIZ_N ,SIZ_O , + 1 SIZ_F ,SIZ_Ne,SIZ_Na,SIZ_Mg,SIZ_Al,SIZ_Si,SIZ_P ,SIZ_S , + 2 SIZ_Cl,SIZ_Ar,SIZ_K ,SIZ_Ca,SIZ_Sc,SIZ_Ti,SIZ_V ,SIZ_Cr, + 3 SIZ_Mn,SIZ_Fe,SIZ_Co,SIZ_Ni,SIZ_Cu,SIZ_Zn,SIZ_Ga,SIZ_Ge, + 4 SIZ_As,SIZ_Se,SIZ_Br,SIZ_Kr,SIZ_Rb,SIZ_Sr,SIZ_Y ,SIZ_Zr, + 5 SIZ_Nb,SIZ_Mo,SIZ_Tc,SIZ_Ru,SIZ_Rh,SIZ_Pd,SIZ_Ag,SIZ_Cd, + 6 SIZ_In,SIZ_Sn,SIZ_Sb,SIZ_Te,SIZ_I ,SIZ_Xe,SIZ_Cs,SIZ_Ba, + 7 SIZ_La,SIZ_Ce,SIZ_Pr,SIZ_Nd,SIZ_Pm,SIZ_Sm,SIZ_Eu,SIZ_Gd, + 8 SIZ_Tb,SIZ_Dy,SIZ_Ho,SIZ_Er,SIZ_Tm,SIZ_Yb,SIZ_Lu,SIZ_Hf, + 9 SIZ_Ta,SIZ_W ,SIZ_Re,SIZ_Os,SIZ_Ir,SIZ_Pt,SIZ_Au,SIZ_Hg, + A SIZ_Tl,SIZ_Pb,SIZ_Bi,SIZ_Po,SIZ_At,SIZ_Rn,SIZ_Fr,SIZ_Ra, + B SIZ_Ac,SIZ_Th,SIZ_Pa,SIZ_U ,SIZ_Np,SIZ_Pu,SIZ_Am,SIZ_Cm, + C SIZ_Bk,SIZ_Cf,SIZ_Es + INTEGER OFF_H ,OFF_He,OFF_Li,OFF_Be,OFF_B ,OFF_C ,OFF_N ,OFF_O , + 1 OFF_F ,OFF_Ne,OFF_Na,OFF_Mg,OFF_Al,OFF_Si,OFF_P ,OFF_S , + 2 OFF_Cl,OFF_Ar,OFF_K ,OFF_Ca,OFF_Sc,OFF_Ti,OFF_V ,OFF_Cr, + 3 OFF_Mn,OFF_Fe,OFF_Co,OFF_Ni,OFF_Cu,OFF_Zn,OFF_Ga,OFF_Ge, + 4 OFF_As,OFF_Se,OFF_Br,OFF_Kr,OFF_Rb,OFF_Sr,OFF_Y ,OFF_Zr, + 5 OFF_Nb,OFF_Mo,OFF_Tc,OFF_Ru,OFF_Rh,OFF_Pd,OFF_Ag,OFF_Cd, + 6 OFF_In,OFF_Sn,OFF_Sb,OFF_Te,OFF_I ,OFF_Xe,OFF_Cs,OFF_Ba, + 7 OFF_La,OFF_Ce,OFF_Pr,OFF_Nd,OFF_Pm,OFF_Sm,OFF_Eu,OFF_Gd, + 8 OFF_Tb,OFF_Dy,OFF_Ho,OFF_Er,OFF_Tm,OFF_Yb,OFF_Lu,OFF_Hf, + 9 OFF_Ta,OFF_W ,OFF_Re,OFF_Os,OFF_Ir,OFF_Pt,OFF_Au,OFF_Hg, + A OFF_Tl,OFF_Pb,OFF_Bi,OFF_Po,OFF_At,OFF_Rn,OFF_Fr,OFF_Ra, + B OFF_Ac,OFF_Th,OFF_Pa,OFF_U ,OFF_Np,OFF_Pu,OFF_Am,OFF_Cm, + C OFF_Bk,OFF_Cf,OFF_Es +C +C In order to add data for another ionization stage to a particular element +C one has to do two things: increase the value of SIZ_ and add the +C data line(s) in the DATA NNN_ +C + PARAMETER (SIZ_H = 2, OFF_H = 1) + INTEGER NNN_H (8*SIZ_H ) + PARAMETER (SIZ_He= 3, OFF_He=OFF_H +SIZ_H ) + INTEGER NNN_He(8*SIZ_He) + PARAMETER (SIZ_Li= 4, OFF_Li=OFF_He+SIZ_He) + INTEGER NNN_Li(8*SIZ_Li) + PARAMETER (SIZ_Be= 4, OFF_Be=OFF_Li+SIZ_Li) + INTEGER NNN_Be(8*SIZ_Be) + PARAMETER (SIZ_B = 4, OFF_B =OFF_Be+SIZ_Be) + INTEGER NNN_B (8*SIZ_B ) + PARAMETER (SIZ_C = 6, OFF_C =OFF_B +SIZ_B ) + INTEGER NNN_C (8*SIZ_C ) + PARAMETER (SIZ_N = 6, OFF_N =OFF_C +SIZ_C ) + INTEGER NNN_N (8*SIZ_N ) + PARAMETER (SIZ_O = 6, OFF_O =OFF_N +SIZ_N ) + INTEGER NNN_O (8*SIZ_O ) + PARAMETER (SIZ_F = 6, OFF_F =OFF_O +SIZ_O ) + INTEGER NNN_F (8*SIZ_F ) + PARAMETER (SIZ_Ne= 6, OFF_Ne=OFF_F +SIZ_F ) + INTEGER NNN_Ne(8*SIZ_Ne) + PARAMETER (SIZ_Na= 6, OFF_Na=OFF_Ne+SIZ_Ne) + INTEGER NNN_Na(8*SIZ_Na) + PARAMETER (SIZ_Mg= 6, OFF_Mg=OFF_Na+SIZ_Na) + INTEGER NNN_Mg(8*SIZ_Mg) + PARAMETER (SIZ_Al= 6, OFF_Al=OFF_Mg+SIZ_Mg) + INTEGER NNN_Al(8*SIZ_Al) + PARAMETER (SIZ_Si= 6, OFF_Si=OFF_Al+SIZ_Al) + INTEGER NNN_Si(8*SIZ_Si) + PARAMETER (SIZ_P = 6, OFF_P =OFF_Si+SIZ_Si) + INTEGER NNN_P (8*SIZ_P ) + PARAMETER (SIZ_S = 6, OFF_S =OFF_P +SIZ_P ) + INTEGER NNN_S (8*SIZ_S ) + PARAMETER (SIZ_Cl= 5, OFF_Cl=OFF_S +SIZ_S ) + INTEGER NNN_Cl(8*SIZ_Cl) + PARAMETER (SIZ_Ar= 5, OFF_Ar=OFF_Cl+SIZ_Cl) + INTEGER NNN_Ar(8*SIZ_Ar) + PARAMETER (SIZ_K = 5, OFF_K =OFF_Ar+SIZ_Ar) + INTEGER NNN_K (8*SIZ_K ) + PARAMETER (SIZ_Ca= 5, OFF_Ca=OFF_K +SIZ_K ) + INTEGER NNN_Ca(8*SIZ_Ca) + PARAMETER (SIZ_Sc= 5, OFF_Sc=OFF_Ca+SIZ_Ca) + INTEGER NNN_Sc(8*SIZ_Sc) + PARAMETER (SIZ_Ti= 5, OFF_Ti=OFF_Sc+SIZ_Sc) + INTEGER NNN_Ti(8*SIZ_Ti) + PARAMETER (SIZ_V = 5, OFF_V =OFF_Ti+SIZ_Ti) + INTEGER NNN_V (8*SIZ_V ) + PARAMETER (SIZ_Cr= 5, OFF_Cr=OFF_V +SIZ_V ) + INTEGER NNN_Cr(8*SIZ_Cr) + PARAMETER (SIZ_Mn= 5, OFF_Mn=OFF_Cr+SIZ_Cr) + INTEGER NNN_Mn(8*SIZ_Mn) + PARAMETER (SIZ_Fe= 5, OFF_Fe=OFF_Mn+SIZ_Mn) + INTEGER NNN_Fe(8*SIZ_Fe) + PARAMETER (SIZ_Co= 5, OFF_Co=OFF_Fe+SIZ_Fe) + INTEGER NNN_Co(8*SIZ_Co) + PARAMETER (SIZ_Ni= 5, OFF_Ni=OFF_Co+SIZ_Co) + INTEGER NNN_Ni(8*SIZ_Ni) + PARAMETER (SIZ_Cu= 3, OFF_Cu=OFF_Ni+SIZ_Ni) + INTEGER NNN_Cu(8*SIZ_Cu) + PARAMETER (SIZ_Zn= 3, OFF_Zn=OFF_Cu+SIZ_Cu) + INTEGER NNN_Zn(8*SIZ_Zn) + PARAMETER (SIZ_Ga= 3, OFF_Ga=OFF_Zn+SIZ_Zn) + INTEGER NNN_Ga(8*SIZ_Ga) + PARAMETER (SIZ_Ge= 3, OFF_Ge=OFF_Ga+SIZ_Ga) + INTEGER NNN_Ge(8*SIZ_Ge) + PARAMETER (SIZ_As= 3, OFF_As=OFF_Ge+SIZ_Ge) + INTEGER NNN_As(8*SIZ_As) + PARAMETER (SIZ_Se= 3, OFF_Se=OFF_As+SIZ_As) + INTEGER NNN_Se(8*SIZ_Se) + PARAMETER (SIZ_Br= 3, OFF_Br=OFF_Se+SIZ_Se) + INTEGER NNN_Br(8*SIZ_Br) + PARAMETER (SIZ_Kr= 3, OFF_Kr=OFF_Br+SIZ_Br) + INTEGER NNN_Kr(8*SIZ_Kr) + PARAMETER (SIZ_Rb= 3, OFF_Rb=OFF_Kr+SIZ_Kr) + INTEGER NNN_Rb(8*SIZ_Rb) + PARAMETER (SIZ_Sr= 3, OFF_Sr=OFF_Rb+SIZ_Rb) + INTEGER NNN_Sr(8*SIZ_Sr) + PARAMETER (SIZ_Y = 3, OFF_Y =OFF_Sr+SIZ_Sr) + INTEGER NNN_Y (8*SIZ_Y ) + PARAMETER (SIZ_Zr= 3, OFF_Zr=OFF_Y +SIZ_Y ) + INTEGER NNN_Zr(8*SIZ_Zr) + PARAMETER (SIZ_Nb= 3, OFF_Nb=OFF_Zr+SIZ_Zr) + INTEGER NNN_Nb(8*SIZ_Nb) + PARAMETER (SIZ_Mo= 3, OFF_Mo=OFF_Nb+SIZ_Nb) + INTEGER NNN_Mo(8*SIZ_Mo) + PARAMETER (SIZ_Tc= 3, OFF_Tc=OFF_Mo+SIZ_Mo) + INTEGER NNN_Tc(8*SIZ_Tc) + PARAMETER (SIZ_Ru= 3, OFF_Ru=OFF_Tc+SIZ_Tc) + INTEGER NNN_Ru(8*SIZ_Ru) + PARAMETER (SIZ_Rh= 3, OFF_Rh=OFF_Ru+SIZ_Ru) + INTEGER NNN_Rh(8*SIZ_Rh) + PARAMETER (SIZ_Pd= 3, OFF_Pd=OFF_Rh+SIZ_Rh) + INTEGER NNN_Pd(8*SIZ_Pd) + PARAMETER (SIZ_Ag= 3, OFF_Ag=OFF_Pd+SIZ_Pd) + INTEGER NNN_Ag(8*SIZ_Ag) + PARAMETER (SIZ_Cd= 3, OFF_Cd=OFF_Ag+SIZ_Ag) + INTEGER NNN_Cd(8*SIZ_Cd) + PARAMETER (SIZ_In= 3, OFF_In=OFF_Cd+SIZ_Cd) + INTEGER NNN_In(8*SIZ_In) + PARAMETER (SIZ_Sn= 3, OFF_Sn=OFF_In+SIZ_In) + INTEGER NNN_Sn(8*SIZ_Sn) + PARAMETER (SIZ_Sb= 3, OFF_Sb=OFF_Sn+SIZ_Sn) + INTEGER NNN_Sb(8*SIZ_Sb) + PARAMETER (SIZ_Te= 3, OFF_Te=OFF_Sb+SIZ_Sb) + INTEGER NNN_Te(8*SIZ_Te) + PARAMETER (SIZ_I = 3, OFF_I =OFF_Te+SIZ_Te) + INTEGER NNN_I (8*SIZ_I ) + PARAMETER (SIZ_Xe= 3, OFF_Xe=OFF_I +SIZ_I ) + INTEGER NNN_Xe(8*SIZ_Xe) + PARAMETER (SIZ_Cs= 3, OFF_Cs=OFF_Xe+SIZ_Xe) + INTEGER NNN_Cs(8*SIZ_Cs) + PARAMETER (SIZ_Ba= 3, OFF_Ba=OFF_Cs+SIZ_Cs) + INTEGER NNN_Ba(8*SIZ_Ba) + PARAMETER (SIZ_La= 3, OFF_La=OFF_Ba+SIZ_Ba) + INTEGER NNN_La(8*SIZ_La) + PARAMETER (SIZ_Ce= 4, OFF_Ce=OFF_La+SIZ_La) + INTEGER NNN_Ce(8*SIZ_Ce) + PARAMETER (SIZ_Pr= 4, OFF_Pr=OFF_Ce+SIZ_Ce) + INTEGER NNN_Pr(8*SIZ_Pr) + PARAMETER (SIZ_Nd= 4, OFF_Nd=OFF_Pr+SIZ_Pr) + INTEGER NNN_Nd(8*SIZ_Nd) + PARAMETER (SIZ_Pm= 3, OFF_Pm=OFF_Nd+SIZ_Nd) + INTEGER NNN_Pm(8*SIZ_Pm) + PARAMETER (SIZ_Sm= 3, OFF_Sm=OFF_Pm+SIZ_Pm) + INTEGER NNN_Sm(8*SIZ_Sm) + PARAMETER (SIZ_Eu= 4, OFF_Eu=OFF_Sm+SIZ_Sm) + INTEGER NNN_Eu(8*SIZ_Eu) + PARAMETER (SIZ_Gd= 3, OFF_Gd=OFF_Eu+SIZ_Eu) + INTEGER NNN_Gd(8*SIZ_Gd) + PARAMETER (SIZ_Tb= 3, OFF_Tb=OFF_Gd+SIZ_Gd) + INTEGER NNN_Tb(8*SIZ_Tb) + PARAMETER (SIZ_Dy= 3, OFF_Dy=OFF_Tb+SIZ_Tb) + INTEGER NNN_Dy(8*SIZ_Dy) + PARAMETER (SIZ_Ho= 3, OFF_Ho=OFF_Dy+SIZ_Dy) + INTEGER NNN_Ho(8*SIZ_Ho) + PARAMETER (SIZ_Er= 3, OFF_Er=OFF_Ho+SIZ_Ho) + INTEGER NNN_Er(8*SIZ_Er) + PARAMETER (SIZ_Tm= 3, OFF_Tm=OFF_Er+SIZ_Er) + INTEGER NNN_Tm(8*SIZ_Tm) + PARAMETER (SIZ_Yb= 3, OFF_Yb=OFF_Tm+SIZ_Tm) + INTEGER NNN_Yb(8*SIZ_Yb) + PARAMETER (SIZ_Lu= 3, OFF_Lu=OFF_Yb+SIZ_Yb) + INTEGER NNN_Lu(8*SIZ_Lu) + PARAMETER (SIZ_Hf= 3, OFF_Hf=OFF_Lu+SIZ_Lu) + INTEGER NNN_Hf(8*SIZ_Hf) + PARAMETER (SIZ_Ta= 3, OFF_Ta=OFF_Hf+SIZ_Hf) + INTEGER NNN_Ta(8*SIZ_Ta) + PARAMETER (SIZ_W = 3, OFF_W =OFF_Ta+SIZ_Ta) + INTEGER NNN_W (8*SIZ_W ) + PARAMETER (SIZ_Re= 3, OFF_Re=OFF_W +SIZ_W ) + INTEGER NNN_Re(8*SIZ_Re) + PARAMETER (SIZ_Os= 3, OFF_Os=OFF_Re+SIZ_Re) + INTEGER NNN_Os(8*SIZ_Os) + PARAMETER (SIZ_Ir= 3, OFF_Ir=OFF_Os+SIZ_Os) + INTEGER NNN_Ir(8*SIZ_Ir) + PARAMETER (SIZ_Pt= 3, OFF_Pt=OFF_Ir+SIZ_Ir) + INTEGER NNN_Pt(8*SIZ_Pt) + PARAMETER (SIZ_Au= 3, OFF_Au=OFF_Pt+SIZ_Pt) + INTEGER NNN_Au(8*SIZ_Au) + PARAMETER (SIZ_Hg= 3, OFF_Hg=OFF_Au+SIZ_Au) + INTEGER NNN_Hg(8*SIZ_Hg) + PARAMETER (SIZ_Tl= 3, OFF_Tl=OFF_Hg+SIZ_Hg) + INTEGER NNN_Tl(8*SIZ_Tl) + PARAMETER (SIZ_Pb= 3, OFF_Pb=OFF_Tl+SIZ_Tl) + INTEGER NNN_Pb(8*SIZ_Pb) + PARAMETER (SIZ_Bi= 3, OFF_Bi=OFF_Pb+SIZ_Pb) + INTEGER NNN_Bi(8*SIZ_Bi) + PARAMETER (SIZ_Po= 3, OFF_Po=OFF_Bi+SIZ_Bi) + INTEGER NNN_Po(8*SIZ_Po) + PARAMETER (SIZ_At= 3, OFF_At=OFF_Po+SIZ_Po) + INTEGER NNN_At(8*SIZ_At) + PARAMETER (SIZ_Rn= 3, OFF_Rn=OFF_At+SIZ_At) + INTEGER NNN_Rn(8*SIZ_Rn) + PARAMETER (SIZ_Fr= 3, OFF_Fr=OFF_Rn+SIZ_Rn) + INTEGER NNN_Fr(8*SIZ_Fr) + PARAMETER (SIZ_Ra= 3, OFF_Ra=OFF_Fr+SIZ_Fr) + INTEGER NNN_Ra(8*SIZ_Ra) + PARAMETER (SIZ_Ac= 3, OFF_Ac=OFF_Ra+SIZ_Ra) + INTEGER NNN_Ac(8*SIZ_Ac) + PARAMETER (SIZ_Th= 3, OFF_Th=OFF_Ac+SIZ_Ac) + INTEGER NNN_Th(8*SIZ_Th) + PARAMETER (SIZ_Pa= 3, OFF_Pa=OFF_Th+SIZ_Th) + INTEGER NNN_Pa(8*SIZ_Pa) + PARAMETER (SIZ_U = 3, OFF_U =OFF_Pa+SIZ_Pa) + INTEGER NNN_U (8*SIZ_U ) + PARAMETER (SIZ_Np= 3, OFF_Np=OFF_U +SIZ_U ) + INTEGER NNN_Np(8*SIZ_Np) + PARAMETER (SIZ_Pu= 3, OFF_Pu=OFF_Np+SIZ_Np) + INTEGER NNN_Pu(8*SIZ_Pu) + PARAMETER (SIZ_Am= 3, OFF_Am=OFF_Pu+SIZ_Pu) + INTEGER NNN_Am(8*SIZ_Am) + PARAMETER (SIZ_Cm= 3, OFF_Cm=OFF_Am+SIZ_Am) + INTEGER NNN_Cm(8*SIZ_Cm) + PARAMETER (SIZ_Bk= 3, OFF_Bk=OFF_Cm+SIZ_Cm) + INTEGER NNN_Bk(8*SIZ_Bk) + PARAMETER (SIZ_Cf= 3, OFF_Cf=OFF_Bk+SIZ_Bk) + INTEGER NNN_Cf(8*SIZ_Cf) + PARAMETER (SIZ_Es= 3, OFF_Es=OFF_Cf+SIZ_Cf) + INTEGER NNN_Es(8*SIZ_Es) + + PARAMETER (NTABLE=OFF_Es+SIZ_Es-1) + INTEGER NNNPFN(8,NTABLE) + + EQUIVALENCE (NNNPFN(1,OFF_H ),NNN_H (1)) + EQUIVALENCE (NNNPFN(1,OFF_He),NNN_He(1)) + EQUIVALENCE (NNNPFN(1,OFF_Li),NNN_Li(1)) + EQUIVALENCE (NNNPFN(1,OFF_Be),NNN_Be(1)) + EQUIVALENCE (NNNPFN(1,OFF_B ),NNN_B (1)) + EQUIVALENCE (NNNPFN(1,OFF_C ),NNN_C (1)) + EQUIVALENCE (NNNPFN(1,OFF_N ),NNN_N (1)) + EQUIVALENCE (NNNPFN(1,OFF_O ),NNN_O (1)) + EQUIVALENCE (NNNPFN(1,OFF_F ),NNN_F (1)) + EQUIVALENCE (NNNPFN(1,OFF_Ne),NNN_Ne(1)) + EQUIVALENCE (NNNPFN(1,OFF_Na),NNN_Na(1)) + EQUIVALENCE (NNNPFN(1,OFF_Mg),NNN_Mg(1)) + EQUIVALENCE (NNNPFN(1,OFF_Al),NNN_Al(1)) + EQUIVALENCE (NNNPFN(1,OFF_Si),NNN_Si(1)) + EQUIVALENCE (NNNPFN(1,OFF_P ),NNN_P (1)) + EQUIVALENCE (NNNPFN(1,OFF_S ),NNN_S (1)) + EQUIVALENCE (NNNPFN(1,OFF_Cl),NNN_Cl(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ar),NNN_Ar(1)) + EQUIVALENCE (NNNPFN(1,OFF_K ),NNN_K (1)) + EQUIVALENCE (NNNPFN(1,OFF_Ca),NNN_Ca(1)) + EQUIVALENCE (NNNPFN(1,OFF_Sc),NNN_Sc(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ti),NNN_Ti(1)) + EQUIVALENCE (NNNPFN(1,OFF_V ),NNN_V (1)) + EQUIVALENCE (NNNPFN(1,OFF_Cr),NNN_Cr(1)) + EQUIVALENCE (NNNPFN(1,OFF_Mn),NNN_Mn(1)) + EQUIVALENCE (NNNPFN(1,OFF_Fe),NNN_Fe(1)) + EQUIVALENCE (NNNPFN(1,OFF_Co),NNN_Co(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ni),NNN_Ni(1)) + EQUIVALENCE (NNNPFN(1,OFF_Cu),NNN_Cu(1)) + EQUIVALENCE (NNNPFN(1,OFF_Zn),NNN_Zn(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ga),NNN_Ga(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ge),NNN_Ge(1)) + EQUIVALENCE (NNNPFN(1,OFF_As),NNN_As(1)) + EQUIVALENCE (NNNPFN(1,OFF_Se),NNN_Se(1)) + EQUIVALENCE (NNNPFN(1,OFF_Br),NNN_Br(1)) + EQUIVALENCE (NNNPFN(1,OFF_Kr),NNN_Kr(1)) + EQUIVALENCE (NNNPFN(1,OFF_Rb),NNN_Rb(1)) + EQUIVALENCE (NNNPFN(1,OFF_Sr),NNN_Sr(1)) + EQUIVALENCE (NNNPFN(1,OFF_Y ),NNN_Y (1)) + EQUIVALENCE (NNNPFN(1,OFF_Zr),NNN_Zr(1)) + EQUIVALENCE (NNNPFN(1,OFF_Nb),NNN_Nb(1)) + EQUIVALENCE (NNNPFN(1,OFF_Mo),NNN_Mo(1)) + EQUIVALENCE (NNNPFN(1,OFF_Tc),NNN_Tc(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ru),NNN_Ru(1)) + EQUIVALENCE (NNNPFN(1,OFF_Rh),NNN_Rh(1)) + EQUIVALENCE (NNNPFN(1,OFF_Pd),NNN_Pd(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ag),NNN_Ag(1)) + EQUIVALENCE (NNNPFN(1,OFF_Cd),NNN_Cd(1)) + EQUIVALENCE (NNNPFN(1,OFF_In),NNN_In(1)) + EQUIVALENCE (NNNPFN(1,OFF_Sn),NNN_Sn(1)) + EQUIVALENCE (NNNPFN(1,OFF_Sb),NNN_Sb(1)) + EQUIVALENCE (NNNPFN(1,OFF_Te),NNN_Te(1)) + EQUIVALENCE (NNNPFN(1,OFF_I ),NNN_I (1)) + EQUIVALENCE (NNNPFN(1,OFF_Xe),NNN_Xe(1)) + EQUIVALENCE (NNNPFN(1,OFF_Cs),NNN_Cs(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ba),NNN_Ba(1)) + EQUIVALENCE (NNNPFN(1,OFF_La),NNN_La(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ce),NNN_Ce(1)) + EQUIVALENCE (NNNPFN(1,OFF_Pr),NNN_Pr(1)) + EQUIVALENCE (NNNPFN(1,OFF_Nd),NNN_Nd(1)) + EQUIVALENCE (NNNPFN(1,OFF_Pm),NNN_Pm(1)) + EQUIVALENCE (NNNPFN(1,OFF_Sm),NNN_Sm(1)) + EQUIVALENCE (NNNPFN(1,OFF_Eu),NNN_Eu(1)) + EQUIVALENCE (NNNPFN(1,OFF_Gd),NNN_Gd(1)) + EQUIVALENCE (NNNPFN(1,OFF_Tb),NNN_Tb(1)) + EQUIVALENCE (NNNPFN(1,OFF_Dy),NNN_Dy(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ho),NNN_Ho(1)) + EQUIVALENCE (NNNPFN(1,OFF_Er),NNN_Er(1)) + EQUIVALENCE (NNNPFN(1,OFF_Tm),NNN_Tm(1)) + EQUIVALENCE (NNNPFN(1,OFF_Yb),NNN_Yb(1)) + EQUIVALENCE (NNNPFN(1,OFF_Lu),NNN_Lu(1)) + EQUIVALENCE (NNNPFN(1,OFF_Hf),NNN_Hf(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ta),NNN_Ta(1)) + EQUIVALENCE (NNNPFN(1,OFF_W ),NNN_W (1)) + EQUIVALENCE (NNNPFN(1,OFF_Re),NNN_Re(1)) + EQUIVALENCE (NNNPFN(1,OFF_Os),NNN_Os(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ir),NNN_Ir(1)) + EQUIVALENCE (NNNPFN(1,OFF_Pt),NNN_Pt(1)) + EQUIVALENCE (NNNPFN(1,OFF_Au),NNN_Au(1)) + EQUIVALENCE (NNNPFN(1,OFF_Hg),NNN_Hg(1)) + EQUIVALENCE (NNNPFN(1,OFF_Tl),NNN_Tl(1)) + EQUIVALENCE (NNNPFN(1,OFF_Pb),NNN_Pb(1)) + EQUIVALENCE (NNNPFN(1,OFF_Bi),NNN_Bi(1)) + EQUIVALENCE (NNNPFN(1,OFF_Po),NNN_Po(1)) + EQUIVALENCE (NNNPFN(1,OFF_At),NNN_At(1)) + EQUIVALENCE (NNNPFN(1,OFF_Rn),NNN_Rn(1)) + EQUIVALENCE (NNNPFN(1,OFF_Fr),NNN_Fr(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ra),NNN_Ra(1)) + EQUIVALENCE (NNNPFN(1,OFF_Ac),NNN_Ac(1)) + EQUIVALENCE (NNNPFN(1,OFF_Th),NNN_Th(1)) + EQUIVALENCE (NNNPFN(1,OFF_Pa),NNN_Pa(1)) + EQUIVALENCE (NNNPFN(1,OFF_U ),NNN_U (1)) + EQUIVALENCE (NNNPFN(1,OFF_Np),NNN_Np(1)) + EQUIVALENCE (NNNPFN(1,OFF_Pu),NNN_Pu(1)) + EQUIVALENCE (NNNPFN(1,OFF_Am),NNN_Am(1)) + EQUIVALENCE (NNNPFN(1,OFF_Cm),NNN_Cm(1)) + EQUIVALENCE (NNNPFN(1,OFF_Bk),NNN_Bk(1)) + EQUIVALENCE (NNNPFN(1,OFF_Cf),NNN_Cf(1)) + EQUIVALENCE (NNNPFN(1,OFF_Es),NNN_Es(1)) + SAVE NNNPFN,LOCZ,SCALE,FIRST,FFF +C ( 1)( 2) ( 3)( 4) ( 5)( 6) ( 7)( 8) ( 9)(10) ( IP ) G Ion REF + DATA NNN_H/ + 1 200020001,200020011,201620881,231228281,378953411, 1359502, 1,00,D+F H 1 + 2 100010001,100010001,100010001,100010001,100010001, 1359500, 1,01/G H 2 + DATA NNN_He/ + 1 100010001,100010011,102111241,145022061,363059451, 2458104, 2,00,D+F He 1 + 2 200020001,200020071,208524971,382669341,128222452, 5440302, 2,01,D+F He 2 + 3 100010001,100010001,100010001,100010001,100010001, 5440300, 2,02/G He 3 + DATA NNN_Li/ + 1 200020011,201220481,212922881,258731081,394251691, 538901, 3,00,D+F Li 1 + 2 100010001,100010201,126225521, 67216512,351165562, 7561907, 3,01,D+F Li 2 + 3 200020001,200020211,227936571, 69610342,137217102,12241800, 3,02,D+F Li 3 + 4 100010001,100010001,100010001,100010001,100010001,12241800, 3,03/G Li 4 + DATA NNN_Be/ + 1 100010051,104311441,131615641,190623681,298037691, 931900, 4,00,AEL Be 1 + 2 200120231,211422771,249627631,309034911,398545051, 1820600, 4,01,AEL Be 2 + 3 100010001,100010201,126225521, 67216512,351165562,15385000, 4,02,AEL Be 3 + 4 200020001,200020011,201220661,223426161,332644691,21765700, 4,03/AEL Be 4 + DATA NNN_B/ + 1 600060001,600560281,608761991,637466191,693973361, 829500, 5,00,AEL B 1 + 2 100310831,132016901,214226411,315736741,419147071, 2514900, 5,01,AEL B 2 + 3 200721061,233526401,297533311,369040481,440747651, 3792000, 5,02,AEL B 3 + 4 100010001,100010001,100010001,100010001,100010001,25929800, 5,03/G B 4 + DATA NNN_C/ + 1 893292271, 96110042,105311262,126315202,196126432, 1125508, 6,00,D+F C 1 + 2 595060251,620865751,713280191, 95712292,167623542, 2437501, 6,01,D+F C 2 + 3 105513201,180324851,341851341, 88416332,296550722, 4787101, 6,02,D+F C 3 + 4 204922771,262630421,350941931,494556971,644872001, 6447600, 6,03,D+F C 4 + 5 100010001,100010001,100010001,100010001,100010001,39207700, 6,04,G C 5 + 6 200020001,200020001,200020001,200020001,200020001,48998100, 6,05/G C 6 + DATA NNN_N/ + 1 403141851,457051681,594071181, 92913362,203331152, 1452915, 7,00,D+F N 1 + 2 919899541,107211512,124914302,182526232,403762662, 2959202, 7,01,D+F N 2 + 3 596862721,684177081, 88110342,128317062,239334312, 4742501, 7,02,D+F N 3 + 4 112816481,240733751,462068491,116419932,283736822, 7744900, 7,03,D+F N 4 + 5 210124681,293634211,391145791,539862151,703178471, 9786200, 7,04,D+F N 5 + 6 100010001,100010001,100010001,100010001,100010001,55205700, 7,05/G N 6 + DATA NNN_O/ + 1 874789691,924795711, 99410492,115213492,169022242, 1361307, 8,00,D+F O 1 + 2 424151091,622874781, 91312832,221842502, 79914013, 3510711, 8,01,D+F O 2 + 3 95610702,118113032,149619922,329761642,101914173, 5488500, 8,02,D+F O 3 + 4 603567171,775391141,106612482,143716252,181420032, 7739300, 8,03,D+F O 4 + 5 124420321,306943181,606281181,101712232,142916342,11387300, 8,04,D+F O 5 + 6 215026541,323137551,421546491,508255151,594863811,13807900, 8,05/AEL O 6 + DATA NNN_F/ + 1 575958511,589859231,595860671,636470031,815199581, 1741802, 9,00,D+F F 1 + 2 900296401,102610802,113912542,152921152,318348952, 3498003, 9,01,D+F F 2 + 3 469162651,791295541,121419552,402686872,154822203, 6264500, 9,02,D+F F 3 + 4 99511422,129214572,170523002,320140922,498458762, 8713900, 9,03,D+F F 4 + 5 615472711, 87710602,127215002,172919582,218624152,11421300, 9,04,D+F F 5 + 6 135324181,377252001,661580261, 94410852,122613672,15711700, 9,05/AEL F 6 + DATA NNN_Ne/ + 1 100010001,100010051,105313051,210239461, 74013022, 2155808,10,00,D+F Ne 1 + 2 580158751,591759741,642687101,159332652, 64111533, 4106907,10,01,D+F Ne 2 + 3 93510272,110411662,127116062,257647882, 75110223, 6350000,10,02,D+F Ne 3 + 4 529774371, 94611322,135816202,188221442,240626682, 9701900,10,03,D+F Ne 4 + 5 103312152,140616092,181320182,222224262,263128352,12630000,10,04,AEL Ne 5 + 6 629178711, 98311802,136715512,173619202,210422892,15790900,10,05/AEL Ne 6 + DATA NNN_Na/ + 1 200020001,200320211,207322131,253031421,417657451, 513802,11,00,D+F Na 1 + 2 100010001,100010161,119621261, 50711872,246445382, 4728901,11,01,D+F Na 2 + 3 580158751,591860351, 71813142,321968812,106014333, 7165000,11,02,D+F Na 3 + 4 96910772,116012242,130714232,153916552,177118872, 9888000,11,03,D+F Na 4 + 5 601386081,108812932,148916832,187820722,226624612,13836900,11,04,AEL Na 5 + 6 105712442,144616652,189221182,234425702,279630222,17209000,11,05/AEL Na 6 + DATA NNN_Mg/ + 1 100010011,101410621,118414581,204831781,509479731, 764404,12,00,D+F Mg 1 + 2 200120051,202921001,226926901,368457091, 92814872, 1503101,12,01,D+F Mg 2 + 3 100010001,100110611,177455431,176546012, 99718753, 8011905,12,02,D+F Mg 3 + 4 579758751,591459501,600560591,611461681,622362781,10928900,12,03,AEL Mg 4 + 5 100611232,120612752,134214102,147815462,161416822,14122900,12,04,AEL Mg 5 + 6 674896701,121814462,167018942,211723412,256527892,18648900,12,05/AEL Mg 6 + DATA NNN_Al/ + 1 558857701,583558761,593260591,635969541,796790971, 598400,13,00,D+F Al 1 + 2 100310211,110313021,172828201, 55311252,215637942, 1882203,13,01,D+F Al 2 + 3 200320201,208622331,250530971,410251081,611571211, 2844000,13,02,D+F Al 3 + 4 100010001,100210881,207436531,523168101,838999681,11996000,13,03,D+F Al 4 + 5 577758651,591259631,604461351,622563161,640764981,15377000,13,04,AEL Al 5 + 6 103511582,124713242,140014772,155316292,170517812,19042000,13,05/AEL Al 6 + DATA NNN_Si/ + 1 825189211, 95210052,106211532,134317202,237934082, 814913,14,00,D+F Si 1 + 2 563057761,588160311,631768671,791097651,127817282, 1634000,14,01,D+F Si 2 + 3 101110771,126716471,232438081, 71914052,262045302, 3346001,14,02,D+F Si 3 + 4 200720521,217224081,284439171,551370951, 86810262, 4513000,14,03,D+F Si 4 + 5 100010001,100210881,207436531,523168101,838999681,16672900,14,04,FAK Si 5 + 6 575458521,591459851,610063201,672674071,843698661,20510900,14,05/AEL Si 6 + DATA NNN_P/ + 1 402643441,496757481,658274401,833492941,103511532, 1048300,15,00,AEL P 1 + 2 874497931,106011282,119812802,138415142,164717802, 1972000,15,01,AEL P 2 + 3 564058061,604164611,709579551, 90410172,112912422, 3015500,15,02,AEL P 3 + 4 100811411,149720221,280936121,441552181,602168241, 5135400,15,03,AEL P 4 + 5 200420781,227025361,281430911,336936471,392542021, 6500700,15,04,AEL P 5 + 6 100010001,100010001,100010001,100010001,100010001,22041300,15,05/G P 6 + DATA NNN_S/ + 1 822887891,930697831,102610932,121614492,185124742, 1035708,16,00,D+F S 1 + 2 443056011,694982961, 96911522,144218572,227326892, 2339900,16,01,D+F S 2 + 3 91610392,113512242,136416942,233429882,364242962, 3500000,16,02,D+F S 3 + 4 560058861,633871081, 82410062,123314602,168619132, 4728900,16,03,D+F S 4 + 5 104512901,177025421,375163021,122420462,286036742, 7250000,16,04,D+F S 5 + 6 202321571,241428261,358355061, 78310152,124814802, 8802800,16,05/D+F S 6 + DATA NNN_Cl/ + 1 538155931,571657911,598067191, 89013782,227737172, 1300916,17,00,D+F Cl 1 + 2 873396771,104411072,118513532,175525872,406763932, 2379903,17,01,D+F Cl 2 + 3 506569571, 87610522,134421682,439092662,182132573, 3990006,17,02,D+F Cl 3 + 4 95110872,120013232,154921252,345149322,641378942, 5350000,17,03,D+F Cl 4 + 5 558960371,677779341, 95311692,138816082,182720472, 6780000,17,04/D+F Cl 5 + DATA NNN_Ar/ + 1 100010001,100010051,106913911,240147261, 90716112, 1575411,18,00,D+F Ar 1 + 2 550256831,578158781,636585461,151530162, 58010303, 2762007,18,01,D+F Ar 2 + 3 92110362,112412002,133216772,254443722, 76512833, 4090003,18,02,D+F Ar 3 + 4 582082081,103112292,149920212,309750502,720793642, 5978900,18,03,D+F Ar 4 + 5 97111072,123213982,172625622,463976582,106413633, 7500000,18,04/D+F Ar 5 + DATA NNN_K/ + 1 200020011,200720361,211923291,280137141,525575741, 433803,19,00,D+F K 1 + 2 100010001,100110341,135929551, 79119282,405274892, 3180905,19,01,D+F K 2 + 3 554657081,581260301, 73012702,285363872,129023363, 4600005,19,02,D+F K 3 + 4 96010862,118413212,180836632, 90321023,416863253, 6090000,19,03,D+F K 4 + 5 657793361,119515082,195826322,352944302,533162332, 8259900,19,04/D+F K 5 + DATA NNN_Ca/ + 1 100110061,104311741,145919971,294345051, 69010322, 611003,20,00,D+F Ca 1 + 2 205822781,279234761,427553061,688994901,136319772, 1186701,20,01,D+F Ca 2 + 3 100010001,100510821,168744821,130232522, 69012813, 5121003,20,02,D+F Ca 3 + 4 555157161,585662471, 82816862, 42510013,168423663, 6700000,20,03,D+F Ca 4 + 5 99411262,123814062,182930402,484766392, 84310223, 8438900,20,04/D+F Ca 5 + DATA NNN_Sc/ + 1 924696691,105212282,151219062,240530032,368944512, 653900,21,00,AEL Sc 1 + 2 190424662,297634542,391743752,482952832,573761912, 1280000,21,01,AEL Sc 2 + 3 976799291,101110322,105810882,111911502,118112122, 2475000,21,02,AEL Sc 3 + 4 100010001,100510821,168744821,130232522, 69012813, 7390000,21,03,FAK Sc 4 + 5 555157161,585662471, 82816862, 42510013,168423663, 9200000,21,04/FAK Sc 5 + DATA NNN_Ti/ + 1 181021172,260333222,430155582,710089242,110213293, 681900,22,00,D+F Ti 1 + 2 474659872,721284672, 98211413,134515623,177919963, 1356900,22,01,D+F Ti 2 + 3 228327012,308134272,381143862,534563472,734983512, 2747000,22,02,D+F Ti 3 + 4 971498311, 99210032,102610572,108711172,114711782, 4324000,22,03,D+F Ti 4 + 5 100010001,100510821,168744821,130232522, 69012813, 9980000,22,04/FAK Ti 5 + DATA NNN_V/ + 1 272835172,425851532,632278322, 97212013,146817723, 674000,23,00,AEL V 1 + 2 373954132,743597002,121414713,173920143,229225713, 1464900,23,01,AEL V 2 + 3 323142642,519660272,679975352,824789522, 96610363, 2930900,23,02,AEL V 3 + 4 248329302,324234952,373439752,421744582,469949412, 4800000,23,03,AEL V 4 + 5 970698231,990699881,100710152,102410322,104010482, 6500000,23,04/AEL V 5 + DATA NNN_Cr/ + 1 717277611, 92911652,152620872,295141952,550468122, 676400,24,00,D+F Cr 1 + 2 71611552,205635512,558281952,115315823,205625293, 1649000,24,01,D+F Cr 2 + 3 280639822,538369722, 87610823,129115003,170919183, 3095000,24,02,D+F Cr 3 + 4 377150952,616070292,791788382, 97610683,116012523, 5000000,24,03,D+F Cr 4 + 5 264730962,341436462,394042872,463549832,533056782, 7300000,24,04/D+F Cr 5 + DATA NNN_Mn/ + 1 600060321,629270891, 86911302,151020222,267534752, 743100,25,00,AEL Mn 1 + 2 739594821,139921212,309342852,567372412, 97112553, 1563600,25,01,AEL Mn 2 + 3 98417472,265535782,454754842,641973532,828792212, 3369000,25,02,AEL Mn 3 + 4 328847052,586668342,771785912, 94710343,112112093, 5300000,25,03,AEL Mn 4 + 5 422055132,636770792,779285062,921999322,106411363, 7600000,25,04/AEL Mn 5 + DATA NNN_Fe/ +C 1 197023222,274433302,416753952,723799822,139419053, 787038,26,00,D+F Fe 1 + 1 197023222,274433302,416753952,723799822,139419053, 790024,26,00,D+F Fe 1! Ion. potential from NIST J. Sugar and C. Corliss, J. Phys. Chem. Ref. Data 14, 1-664 (1985). + 2 409453722,686687452,110213823,174322233,286437043, 1618792,26,01,D+F Fe 2! Kurucz +c 2 409453722,686687452,110213823,174322233,286437043, 1617902,26,01,D+F Fe 2 +c 3 262136422,501167232, 87911303,138916483,190721673, 3064300,26,02,D+F Fe 3 + 3 262136422,501167232, 87911303,138916483,190721673, 3065200,26,02,D+F Fe 3 ! Kurucz + 4 98723522,420363072, 87011423,145117913,215925463, 5700000,26,03,AEL Fe 4 + 5 388854482,666275742,846693572,102511143,120312923, 7900000,26,04/D+F Fe 5 + DATA NNN_Co/ +c 1 199427202,335740022,474957182,708090462,118315403, 786000,27,00,D+F Co 1 + 1 199427202,335740022,474957182,708090462,118315403, 788100,27,00,D+F Co 1 + 2 279739202,490858232,684582472,104713233,159818733, 1704900,27,01,D+F Co 2 + 3 279836622,461857562,720693022,124915873,192522633, 3349000,27,02,D+F Co 3 + 4 262136422,501167232, 87911303,138916483,190821673, 5300000,27,03,FAK Co 4 + 5 98723522,420363072, 87011423,145117913,215925463, 8300000,27,04/FAK Co 5 + DATA NNN_Ni/ +c 1 227027622,306233052,356839222,446052912,652382292, 763314,28,00,D+F Ni 1 + 1 227027622,306233052,356839222,446052912,652382292, 763996,28,00,D+F Ni 1 + 2 108416342,222428472,353944332,577378932,110314303, 1814900,28,01,D+F Ni 2 + 3 198724282,293236452,468362702, 86511123,136016073, 3516000,28,02,D+F Ni 3 + 4 279836622,461857562,720693022,124915873,192522633, 5600000,28,03,FAK Ni 4 + 5 262136422,501167232, 87911303,138916483,190721673, 7900000,28,04/FAK Ni 5 + DATA NNN_Cu/ + 1 201620781,231026761,314737361,450555381,692386911, 772301,29,00,D+F Cu 1 + 2 109415761,247938311, 58910042,190937022, 68311693, 2028903,29,01,D+F Cu 2 + 3 897195961,107212972,165021182,260230862,356940532, 3682900,29,02/D+F Cu 3 + DATA NNN_Zn/ + 1 100010001,100410231,108712611,167124841,388460411, 939102,30,00,D+F Zn 1 + 2 200020021,201620761,223726341,351352061, 80812472, 1796001,30,01,D+F Zn 2 + 3 100610471,122617301,300566361,149924112,332342352, 3970000,30,02/D+F Zn 3 + DATA NNN_Ga/ + 1 403245601,493151431,529654331,559358091,611065171, 600000,31,00,AEL Ga 1 + 2 99710051,104511541,135016501,208226431,321837921, 2050900,31,01,AEL Ga 2 + 3 199820071,204521391,229124761,266028451,302932131, 3070000,31,02/AEL Ga 3 + DATA NNN_Ge/ + 1 502665261,755183501,901496201,102410942,117912812, 787900,32,00,AEL Ge 1 + 2 422848161,512153401,557458941,636270361,794489061, 1593000,32,01,AEL Ge 2 + 3 100010261,114613921,175221251,249828711,324436181, 3421000,32,02/AEL Ge 3 + DATA NNN_As/ + 1 403143241,491856701,649173781,840396751,113013392, 981000,33,00,AEL As 1 + 2 593676641,884697521,105911572,129515012,180322212, 1858700,33,01,AEL As 2 + 3 484470541, 91510972,125614082,157017612,199722912, 2829900,33,02/AEL As 3 + DATA NNN_Se/ + 1 630172361,799686381,919797221,102810942,117712832, 975000,34,00,AEL Se 1 + 2 438055511,691582151, 94510732,121413672,152016732, 2150000,34,01,AEL Se 2 + 3 651982921, 94610382,113212492,139515462,169718482, 3200000,34,02/AEL Se 3 + DATA NNN_Br/ + 1 437347431,498951671,538559501, 74710812,169126672, 1183910,35,00,D+F Br 1 + 2 705183611, 93510092,111614162,222932532,427652992, 2160000,35,01,D+F Br 2 + 3 510869921, 87410312,123116552,236530712,377744832, 3590000,35,02/D+F Br 3 + DATA NNN_Kr/ + 1 100010001,100010051,105012781,198535971, 65911422, 1399507,36,00,D+F Kr 1 + 2 461049811,522254261,609088131,168935052, 68612253, 2455908,36,01,D+F Kr 2 + 3 759990901,101911142,129017782,302856642, 99414333, 3690000,36,02/D+F Kr 3 + DATA NNN_Rb/ + 1 200020011,200720361,211523021,269434141,459163351, 417502,37,00,D+F Rb 1 + 2 100010001,100110321,129524961, 61014202,291753192, 2750004,37,01,D+F Rb 2 + 3 473650891,533156051, 66810932,232950852, 99915303, 4000000,37,02/D+F Rb 3 + DATA NNN_Sr/ + 1 100110041,104111741,146019721,281941411,607785251, 569202,38,00,D+F Sr 1 + 2 202621931,255331271,384347931,624085761,122417632, 1102600,38,01,D+F Sr 2 + 3 100010001,100110321,129524961, 61014202,291753192, 4300000,38,02/FAK Sr 3 + DATA NNN_Y/ +c 1 791587851,100012192,155119942,254031782,389946932, 637900,39,00,AEL Y 1 + 1 791587851,100012192,155119942,254031782,389946932, 621710,39,00,AEL Y 1 ! From Kurucz + 2 118217102,220827002,319036792,416646512,513256072, 1223000,39,01,AEL Y 2 + 3 92510012,104710862,112311612,120212472,132814282, 2050000,39,02/AEL Y 3 + DATA NNN_Zr/ + 1 141320802,291439702,531170262, 92712273,162521053, 663400,40,00,D+F Zr 1 ! Ion. potential from NIST P.A. Hackett, M.R. Humphries, S.A. Mitchell, and D.M. Rayner, J. Chem. Phys. 85, 3194-3197 (1986) + 2 354454352,724689652,107212643,148517093,193321573, 1312900,40,01,D+F Zr 2 + 3 209727032,324537052,415446282,510255752,604965222, 2298000,40,02/D+F Zr 3 + DATA NNN_Nb/ + 1 256636022,465759302,749693962,116514243,171520333, 687900,41,00,AEL Nb 1 +c 1 256636022,465759302,749693962,116514243,171520333, 675890,41,00,AEL Nb 1 ! From Kurucz + 2 335157222, 84511463,147718363,221826083,299933893, 1431900,41,01,AEL Nb 2 + 3 223725352,280830972,340937362,406844002,473150632, 2503900,41,02/AEL Nb 3 + DATA NNN_Mo/ +c 1 703972941, 82610822,154822682,327244912,571469372, 709900,42,00,D+F Mo 1 + 1 703972941, 82610822,154822682,327244912,571469372, 709250,42,00,D+F Mo 1 ! From Kurucz + 2 69113342,270146932, 71810043,131916543,200323603, 1614900,42,01,NPk Mo 2 ! PFs are calculated using energy levels from Nilsson & Pickering, 2003, Phys. Scr., 67, 223 + 3 267645462,669890262,115514323,173620673,242528083, 2714900,42,02/AEL Mo 3 + DATA NNN_Tc/ + 1 90113722,190525812,348647032,631684102,110714373, 728000,43,00,Pal Tc 1 ! PFs are taken from Palmeri et al. 2007, MNRAS, 374, 63 + 2 132521482,335250142, 72110033,135517843,229929083, 1525900,43,01,Pal Tc 2 ! PFs are taken from Palmeri et al. 2007, MNRAS, 374, 63 + 3 80117462,174618952,189518952,189518952,189518952, 3000000,43,02/Pal Tc 3 ! PFs are taken from Palmeri et al. 2007, MNRAS, 374, 63 + DATA NNN_Ru/ + 1 176824122,318941082,515263202,761790472,106112303, 736400,44,00,AEL Ru 1 + 2 221934642,501968372, 88911173,136316243,189221613, 1675900,44,01,AEL Ru 2 + 3 210622722,241025422,267928262,297731272,327834282, 2846000,44,02/AEL Ru 3 + DATA NNN_Rh/ + 1 148520202,255230902,364942462,489656082,638872352, 746000,45,00,AEL Rh 1 + 2 153421292,288137912,484660322,720187062,101011483, 1807000,45,01,AEL Rh 2 + 3 254537212,492362292,770592182,107312243,137615273, 3104900,45,02/AEL Rh 3 + DATA NNN_Pd/ + 1 115919651,320746011,607576761, 95011642,141817172, 832900,46,00,AEL Pd 1 + 2 755087211,105913442,173122222,282034722,412247732, 1941900,46,01,AEL Pd 2 + 3 180223462,289735212,414247632,538460052,662672472, 3292000,46,02/AEL Pd 3 + DATA NNN_Ag/ + 1 200020001,200220141,206422141,257633021,455164681, 757403,47,00,D+F Ag 1 + 2 100810581,125817401,260641031, 66210072,135316982, 2148000,47,01,D+F Ag 2 + 3 795887491, 97711762,156620252,248329422,340038582, 3481900,47,02/D+F Ag 3 + DATA NNN_Cd/ + 1 100010001,100410241,109212891,176827421,444268771, 899003,48,00,D+F Cd 1 + 2 200020021,201720921,233329881,451475371,127520782, 1690301,48,01,D+F Cd 2 + 3 100310281,114815371,246138311,519265531,791492761, 3747000,48,02/D+F Cd 3 + DATA NNN_In/ + 1 252431921,368440461,433746521,512259221,723389021, 578400,49,00,D+F In 1 + 2 100110071,104611651,146118581,225426511,304734431, 1886000,49,01,D+F In 2 + 3 200120111,205021611,243628031,317035371,390442701, 2802900,49,02/D+F In 3 + DATA NNN_Sn/ + 1 232637101,488058571,669074381,816189091, 97210632, 734200,50,00,AEL Sn 1 + 2 286335941,408144471,479351961,571862901,686274341, 1462700,50,01,AEL Sn 2 + 3 100010251,114013811,175321601,256829751,338337901, 3049000,50,02/AEL Sn 3 + DATA NNN_Sb/ + 1 404043481,494656811,646772781,813490751,101411372, 863900,51,00,AEL Sb 1 + 2 303147981,618472951,827392621,103711702,131214532, 1650000,51,01,AEL Sb 2 + 3 313037601,429347901,536260591,689477591,862494881, 2529900,51,02/AEL Sb 3 + DATA NNN_Te/ + 1 526258801,657372351,784284071,897095741,102711082, 900900,52,00,AEL Te 1 + 2 440855541,686481251, 93810792,125414792,176321132, 1860000,52,01,AEL Te 2 + 3 349054751,699883081, 96611302,134216202,197724212, 2800000,52,02/AEL Te 3 + DATA NNN_I/ + 1 405342041,438645621,475751071,587974491,102214572, 1045404,53,00,D+F I 1 + 2 568567471,773485861, 94510362,112712182,130914002, 1909000,53,01,D+F I 2 + 3 514269581, 86910562,130716652,215327742,351843662, 3200000,53,02/AEL I 3 + DATA NNN_Xe/ + 1 100010001,100010091,109515351,291060661,119621482, 1212716,54,00,D+F Xe 1 + 2 414844131,465649111,538464651, 87112232,158019362, 2120000,54,01,D+F Xe 2 + 3 615475101,867797531,112213462,157618062,203622662, 3209900,54,02/D+F Xe 3 + DATA NNN_Cs/ + 1 200020001,201020501,215623871,283536181,462756261, 389300,55,00,D+F Cs 1 + 2 100010001,100310371,119016501,269146361, 77912412, 2510000,55,01,D+F Cs 2 + 3 424445601,481750061,516953311,549356551,581759791, 3500000,55,02/D+F Cs 3 + DATA NNN_Ba/ + 1 101210791,135119351,282340571,574580391,111015062, 521002,56,00,D+F Ba 1 + 2 262638611,504160621,698579371, 91010692,129115952, 1000000,56,01,D+F Ba 2 + 3 100010001,100310351,118416321,264945521, 76512182, 3700000,56,02/FAK Ba 3 + DATA NNN_La/ + 1 71111992,172323592,312540402,510763182,765791012, 557700,57,00,AEL La 1 + 2 204529582,383647882,582469262,807992692,104911723, 1106000,57,01,AEL La 2 + 3 94712552,148416582,179819212,203621522,227424042, 1917700,57,02/AEL La 3 + DATA NNN_Ce/ + 1 516771922,101415733,230431963,422563713,661579353, 553870,58,00,AEL Ce 1 ! PFs are taken from Palmeri et al. 2000, Phys. Scr., 61, 323 + 2 71918863,305242193,538665523,771988853,100511224, 1085000,58,01,MZH Ce 2 ! PFs are taken from Palmeri et al. 2000, Phys. Scr., 61, 323 + 3 506183092,108612923,146416133,174418603,196520603, 2020000,58,02,CCB Ce 3 ! PFs are taken from Cowley & Barisciano 1994, Obs., 114, 308 + 4 118012722,134214202,152616852,191722342,264131332, 3690600,58,03/RW Ce 4 ! PFs are calculated using energy levels from Reader & Wyart 2009, Phys. Rev. A, 80, 042517 + DATA NNN_Pr/ + 1 146526632,508289352,142720943,287237333,465456163, 547300,59,00,Sne Pr 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html + 2 53615083,324256453, 86012064,159720354,251930474, 1055000,59,01,ISA Pr 2 ! PFs are calculated using energy levels from Mashonkina et al. 2009, A&A, 495, 297 + 3 421093902,165924663,331041793,507660143,700980743, 2162400,59,02,ISA Pr 3 ! PFs are calculated using energy levels from Mashonkina et al. 2009, A&A, 495, 297 + 4 373649462,593368882,785988552, 98810923,119813043, 3900000,59,03/AEL Pr 4 ! PFs are calculated using NIST energy levels + DATA NNN_Nd/ + 1 145623072,410172132,120218793,276138313,505263693, 552500,60,00,Sne Nd 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html + 2 47511303,223037433,559777223,100512564,151817894, 1073000,60,01,ISA Nd 2 ! PFs are calculated using energy levels from Mashonkina et al. 2005, A&A, 441, 309 + 3 432699302,204835193,525971403, 90710984,128314614, 2218000,60,02,ISA Nd 3 ! PFs are calculated using energy levels from Ryabchikova et al. 2006, A&A, 456, 329 + 4 104717683,241529543,339937663,407343323,455447453, 4042000,60,03/Wyt Nd 4 ! PFs are calculated using energy levels from Wyart et al. 2006, J. Phys. B39, L77 + DATA NNN_Pm/ + 1 293029302,339657372, 97415223,219529733,383647633, 558200,61,00,Fiv Pm 1 ! PFs are taken from Fivet at al. 2007, MNRAS, 380, 771 + 2 53611273,274552953, 86912833,176222974,288035004, 1090000,61,01,Fiv Pm 2 ! PFs are taken from Fivet at al. 2007, MNRAS, 380, 771 + 3 49012373,262048233,482348233,519661563,709279783, 2230000,61,02/Fiv Pm 3 ! PFs are taken from Fivet at al. 2007, MNRAS, 380, 771 + DATA NNN_Sm/ + 1 92915672,222431062,444763802, 89612173,159520253, 564370,62,00,AEL Sm 1 + 2 315059662, 97114563,204627093,342541693,490556383, 1106900,62,01,AEL Sm 2 + 3 269037812,520270372, 91111273,133915483,172719093, 2340000,62,02/AEL Sm 3 + DATA NNN_Eu/ + 1 800080571,851699301,127617362,240433032,444958442, 567045,63,00,AEL Eu 1 + 2 125416052,211828182,375549622,644381732,101112213, 1124100,63,01,AEL Eu 2 + 3 82514782, 47913863,315459503, 98114674,204226924, 2492000,63,02,ISA Eu 3 ! PFs are calculated using energy levels from Wyart et al. 2008, A&A, 483, 339 + 4 353543472,487852542,553557522,592460632,617962762, 4265000,63,03/AEL Eu 4 ! PFs are calculated using NIST energy levels + DATA NNN_Gd/ + 1 244232982,441460242, 82611223,149719523,247930643, 615000,64,00,Sne Gd 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html + 2 534793262,139219123,247730843,371043333,495055893, 1209000,64,01,AEL Gd 2 + 3 364145232,514756362,604864112,673870372,732276072, 2063000,64,02/AEL Gd 3 + DATA NNN_Tb/ + 1 546880382,113515623,209227313,347543173,524362333, 586390,65,00,Sne Tb 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html + 2 56510823,163922043,279234353,417550623,615575303, 1151900,65,01,Sne Tb 2 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html + 3 53713323,276551143, 85012894,181224014,304037114, 2191000,65,02/ISA Tb 3 ! PFs are calculated using Wyart & Ryabtsev extended energy levels analysis (Ryabtsev, private communication) + DATA NNN_Dy/ + 1 175219662,262038952,604693902,142320733,288338103, 593890,66,00,Sne Dy 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html + 2 347359162,108619003,300742453,533359923,606555733, 1167000,66,01,Sne Dy 2 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html + 3 320279972,191238513, 66810374,148019834,253331184, 2280000,66,02/ISA Dy 3 ! PFs are calculated using Wyart & Ryabtsev extended energy levels analysis (Ryabtsev, private communication) + DATA NNN_Ho/ + 1 222635002,542276772,100312353,145716713,187020703, 602160,67,00,FAK Ho 1 + 2 321455092,112322203,401966563,102014674,200226144, 1180000,67,01,Bor Ho 2 ! PFs are taken from Bord & Cowley 2002, Sol. Phys., 211, 3 + 3 222635002,542276772,100312353,145716713,187020703, 2284000,67,02/AEL Ho 3 + DATA NNN_Er/ + 1 131715322,213632462,504577482,115416533,226829683, 610780,68,00,Sne Er 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html + 2 282946962, 81713443,201827463,339638403,399938623, 1193000,68,01,Sne Er 2 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html + 3 801281851, 91511592,166126662,472591362,190642503, 2274000,68,02/Irw Er 3 ! PFs are calculated using polynomial approximation from Irwin 1981, ApJS, 45, 621 + DATA NNN_Tm/ + 1 800381111, 87510702,147621462,310343462,585475982, 618436,69,00,AEL Tm 1 + 2 156718872,279244452,678196342,128316243,197823443, 1205000,69,01,AEL Tm 2 + 3 93517192,364666132,103414613,192624193,293334613, 2368000,69,02/AEL Tm 3 + DATA NNN_Yb/ + 1 104410001,100011021,142920191,299545391, 68910342, 625394,70,00,Sne Yb 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html + 2 200120901,270345231, 81714042,223533112,461959862, 1218400,70,01,AEL Yb 2 + 3 100312561,250851931, 91914182,198626022,323638692, 2505000,70,02/AEL Yb 3 + DATA NNN_Lu/ + 1 514664441,759086851, 99211442,133315612,182721252, 542589,71,00,AEL Lu 1 + 2 125924831,438667801, 98714112,199727872,380850742, 1389900,71,01,AEL Lu 2 +C 2 112718911,335853801,742987841,895879721,626944081, 1389900,71,01,Sne Lu 2 + 3 323948621,661297271,158626482,426865032, 93712843, 2095960,71,02/AEL Lu 3 + DATA NNN_Hf/ + 1 659294081,128016962,222528952,372047062,585171462, 700000,72,00,AEL Hf 1 + 2 99117882,274638812,520867322, 84410313,123314453, 1489900,72,01,AEL Hf 2 + 3 187427702,343739872,448049452,539358282,625266642, 2329900,72,02/AEL Hf 3 + DATA NNN_Ta/ + 1 65210892,171325762,373552252,705192012,116414343, 787900,73,00,AEL Ta 1 + 2 192837842,600784802,111113823,165419233,218524383, 1620000,73,01,AEL Ta 2 + 3 99117872,274638812,520867312, 84410313,123314453, 2400000,73,02/FAK Ta 3 + DATA NNN_W/ + 1 398981651,130019172,273438022,516168382, 88411163, 797900,74,00,AEL W 1 + 2 131429482,523279952,111414623,183422233,262130233, 1770000,74,01,AEL W 2 + 3 192837842,600784792,111113823,165419233,218524383, 2500000,74,02/FAK W 3 + DATA NNN_Re/ + 1 600963001, 75910412,150121572,301940972,539168952, 787000,75,00,AEL Re 1 + 2 73710852,190731262,464964142, 83810503,127315053, 1660000,75,01,AEL Re 2 + 3 131429482,523279952,111414623,183422233,262130233, 2600000,75,02/FAK Re 3 + DATA NNN_Os/ + 1 110815502,216829732,398752322,672484682,104612673, 850000,76,00,AEL Os 1 + 2 168225972,362046562,566766422,757484612, 93010103, 1700000,76,01,AEL Os 2 + 3 73710852,190731262,464964142, 83810503,127315053, 2700000,76,02/FAK Os 3 + DATA NNN_Ir/ + 1 128117692,236030402,381847322,582671422, 87110533, 896700,77,00,AEL Ir 1 ! IP=8.96702 eV according to NIST + 2 216133402,476163702,811599542,118413753,156417503, 1691000,77,01,VKM Ir 2 ! PFs are calculated from energy levels of van Kleef & Metsch 1978, Physica C95, 251; IP=16.91 eV from Carlson et al. 1970, Atomic Data and Nuclear Data Table, 2, 63 + 3 168225972,362046562,566766422,757484612, 93010103, 2800000,77,02/FAK Ir 3 + DATA NNN_Pt/ + 1 158918512,207523002,254328242,316335762,407246582, 900000,78,00,AEL Pt 1 + 2 98115462,224930742,401150612,623475412, 89910583, 1855900,78,01,AEL Pt 2 + 3 110815502,216829732,398752322,672484682,104612673, 2900000,78,02/FAK Pt 3 + DATA NNN_Au/ + 1 203222611,265731251,364042301,494958601,702084731, 922000,79,00,AEL Au 1 + 2 120521331,357753801, 75310062,130516572,206925452, 2050000,79,01,AEL Au 2 + 3 651780821,108814772,195925252,316338622,460853882, 3000000,79,02/AEL Au 3 + DATA NNN_Hg/ + 1 100010001,100110111,105211851,152122101,341552811, 1043002,80,00,D+F Hg 1 + 2 200320211,210023021,268834231,480472341,111416912, 1875000,80,01,D+F Hg 2 + 3 104012871,186129471,458664151, 82410072,119013732, 3420000,80,02/D+F Hg 3 + DATA NNN_Tl/ + 1 200420711,222424271,265429161,325637371,442853911, 610500,81,00,AEL Tl 1 + 2 100010021,101910801,121414641,189525811,358949721, 2041900,81,01,AEL Tl 2 + 3 200020311,216624611,296337451,489064791, 85711212, 2979900,81,02/AEL Tl 3 + DATA NNN_Pb/ + 1 103411711,147819101,244331781,434862751, 93113762, 741404,82,00,D+F Pb 1 + 2 204122231,248227841,311535621,429153941,651976431, 1502800,82,01,D+F Pb 2 + 3 100210131,106812201,154522671,381665951, 95512512, 3192900,82,02/D+F Pb 3 + DATA NNN_Bi/ + 1 400140351,416944121,474851591,564362181,690477231, 728700,83,00,AEL Bi 1 + 2 106814451,204427341,350744811,586879131,108314772, 1667900,83,01,AEL Bi 2 + 3 205523051,264830231,345439921,469156001,675281671, 2555900,83,02/AEL Bi 3 + DATA NNN_Po/ + 1 500950661,518153561,559058941,628968071,748483501, 843000,84,00,AEL Po 1 + 2 443756241,696282451, 95411012,128615262,182922012, 1900000,84,01,FAK Po 2 + 3 336953201,682481011, 93810882,127915272,184622442, 2700000,84,02/FAK Po 3 + DATA NNN_At/ + 1 402841621,431544771,463148311,520059491,734896851, 930000,85,00,FAK At 1 + 2 576168741,788387631, 96910642,116012552,135014462, 2000000,85,01,FAK At 2 + 3 490265341,812797201,116614322,179622692,285035302, 2900000,85,02/FAK At 3 + DATA NNN_Rn/ + 1 100010001,100010031,102311051,133018071,264539391, 1074500,86,00,AEL Rn 1 + 2 402841621,431544771,463148311,520059491,734996851, 2000000,86,01,FAK Rn 2 + 3 576168741,788387631, 96910642,116012552,135014462, 3000000,86,02/FAK Rn 3 + DATA NNN_Fr/ + 1 200020011,201220591,218124481,296538611,488859141, 400000,87,00,FAK Fr 1 + 2 100010001,100010031,102311051,133018071,264539401, 2200000,87,01,FAK Fr 2 + 3 421645151,477449611,511852711,542455761,572958821, 3300000,87,02/FAK Fr 3 + DATA NNN_Ra/ + 1 104110411,105712431,155420871,293741981,596683361, 527800,88,00,Qui Ra 1 ! PFs are taken from Quinet et al. 2007, A&A, 474, 307 + 2 198321961,258631331,381946231,552565051,754486211, 1015000,88,01,Qui Ra 2 ! PFs are taken from Quinet et al. 2007, A&A, 474, 307 + 3 100010001,100010031,102311051,133018071,264539391, 3400000,88,02/FAK Ra 3 + DATA NNN_Ac/ + 1 441654441,664281721,101912862,163320772,263333182, 517000,89,00,Qui Ac 1 ! PFs are taken from Quinet et al. 2007, A&A, 474, 307 + 2 195142621, 72610952,153420412,261732632,397747612, 1175000,89,01,Qui Ac 2 ! PFs are taken from Quinet et al. 2007, A&A, 474, 307 + 3 723989131,103511752,130814352,155416652,177018682, 2000000,89,02/AEL Ac 3 + DATA NNN_Th/ + 1 63810522,177929162,457168312, 97513353,175722323, 630670,90,00,Sne Th 1 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html + 2 167142052, 79912843,186125143,322539763,475155383, 1190000,90,01,BWt Th 2 ! PFs are calculated from 508 energy levels of Blaise & Wyart 1992, Energy Levels and Atomic Spectra of Actinides, Paris + 3 491281082,108913303,154717483,193921253,230924903, 1830000,90,02/BWt Th 3 ! PFs are calculated from 175 energy levels of Blaise & Wyart 1992, Energy Levels and Atomic Spectra of Actinides, Paris + DATA NNN_Pa/ + 1 347877992,129318323,240730533,380546863,570368573, 600000,91,00,AEL Pa 1 + 2 347877992,129318323,240730533,380546863,570368573, 1200000,91,01,FAK Pa 2 + 3 347777992,129318323,240730533,380546863,570368573, 2000000,91,02/FAK Pa 3 + DATA NNN_U/ + 1 209530092,450866762, 96613623,186524763,318839893, 619400,92,00,AEL U 1 + 2 51311613,230239873,615986563,112513714,158317444, 1060000,92,01,Sne U 2 ! polynomial approximation from Batom.f subroutine of MOOG code: http://verdi.as.utexas.edu/moog.html + 3 211130612,456267402, 94912483,151817063,177417123, 2000000,92,02/Irw U 3 ! PFs are calculated using polynomial approximation from Irwin 1981, ApJS, 45, 621 + DATA NNN_Np/ + 1 209530092,450866762, 96613623,186524763,318839893, 600000,93,00,FAK Np 1 + 2 209530092,450866762, 96613623,186524763,318839893, 1200000,93,01,FAK Np 2 + 3 209530092,450866762, 96613623,186524763,318839893, 2000000,93,02/FAK Np 3 + DATA NNN_Pu/ + 1 209530092,450866762, 96613623,186524763,318839893, 600000,94,00,FAK Pu 1 + 2 209530092,450866762, 96613623,186524763,318839893, 1200000,94,01,FAK Pu 2 + 3 209530092,450866762, 96613623,186524763,318839893, 2000000,94,02/FAK Pu 3 + DATA NNN_Am/ + 1 209530092,450866762, 96613623,186524763,318839893, 600000,95,00,FAK Am 1 + 2 209530092,450866762, 96613623,186524763,318839893, 1200000,95,01,FAK Am 2 + 3 209530092,450866762, 96613623,186524763,318839893, 2000000,95,02/FAK Am 3 + DATA NNN_Cm/ + 1 209530092,450866762, 96613623,186524763,318839893, 600000,96,00,FAK Cm 1 + 2 209530092,450866762, 96613623,186524763,318839893, 1200000,96,01,FAK Cm 2 + 3 209530092,450866762, 96613623,186524763,318839893, 2000000,96,02/FAK Cm 3 + DATA NNN_Bk/ + 1 209530092,450866762, 96613623,186524763,318839893, 600000,97,00,FAK Bk 1 + 2 209530092,450866762, 96613623,186524763,318839893, 1200000,97,01,FAK Bk 2 + 3 209530092,450866762, 96613623,186524763,318839893, 2000000,97,02/FAK Bk 3 + DATA NNN_Cf/ + 1 209530092,450866762, 96613623,186524763,318839893, 600000,98,00,FAK Cf 1 + 2 209530092,450866762, 96613623,186524763,318839893, 1200000,98,01,FAK Cf 2 + 3 209530092,450866762, 96613623,186524763,318839893, 2000000,98,02/FAK Cf 3 + DATA NNN_Es/ + 1 209530092,450866762, 96613623,186524763,318839893, 600000,99,00,FAK Es 1 + 2 209530092,450866762, 96613623,186524763,318839893, 1200000,99,01,FAK Es 2 + 3 209530092,450866762, 96613623,186524763,318839893, 2000000,99,02/FAK Es 3 + DATA SCALE/0.001,0.01,0.1,1.0/,FIRST/.TRUE./ +C +C First time XSAHA is called find the starting locations for each element +C + IF(FIRST) THEN + FIRST=.FALSE. + IZ=0 + DO N=1,NTABLE + IF(NNNPFN(7,N).NE.IZ.AND.IZ.LE.ELESIZ) THEN + IZ=NNNPFN(7,N) + LOCZ(IZ)=N + ENDIF + END DO + LOCZ(IZ+1)=NTABLE+1 + ENDIF +C +C Find starting row in the partition table and the number of ionization +C stages available for a given element IEL +C + N=LOCZ(IEL) + NIONS=LOCZ(IEL+1)-N +C +C For MODE=5 return the number of ionizations available for IEL +C + IF(MODE.EQ.5) THEN + MAXION=NIONS + RETURN + ENDIF +C +C Compute T and kT in eV +C + TTKEV=8.6171E-5*TT + TV=TTKEV + TTK=1.38065E-16*TT +C +C Lowering of the ionization potential in Volts for unit Zeff +C + CHARGE=2.*XNELEC + EXCESS=XNELEC-XNATOM +C +C Special allowance for doubly ionized Helium +C + IF(EXCESS.GT.0.) CHARGE=CHARGE-EXCESS+4.*(2.*EXCESS) +C +C Original code: +C DEBYE=SQRT(TTK/(2.8965E-18*CHARGE)) +C POTLOW=MIN(1.,1.44E-7/DEBYE) +C +C Compute the inverse of Debye radius to avoid division by zero at low temperatures +C + DEBYE=SQRT(2.8965E-18*CHARGE/TTK) + POTLOW=MIN(1.,1.44E-7*DEBYE) +C +C Solve the Saha equation +C + NION2=NIONS + N=N-1 + DO IONN=1,NION2 + Z=IONN + POTLO(IONN)=POTLOW*Z +C write(*,*) IP(IONN)-POTLO(IONN) + N=N+1 + NNN100=NNNPFN(6,N)/100 + IP(IONN)=FLOAT(NNN100)/1000. + G=NNNPFN(6,N)-NNN100*100 + IF(N.EQ.1) THEN + PART(1)=2. +c IF(TT.LT.9000.) CONTINUE + PART(1)=PART(1)+8.*EXP(-10.196/TV)+18.*EXP(-12.084/TV)+32.* + * EXP(-12.745/TV)+50.*EXP(-13.051/TV)+72.*EXP(-13.217/TV) + D1=13.595/6.5/6.5/TV + D2=POTLO(1)/TV + ELSE + T2000=IP(IONN)*2000./11. + IT=MAX(1,MIN(9,INT(TT/T2000-.5))) + DT=TT/T2000-FLOAT(IT)-.5 + PMIN=1. + I=(IT+1)/2 + K1=NNNPFN(I,N)/100000 + K2=NNNPFN(I,N)-K1*100000 + K3=K2/10 + KSCALE=K2-K3*10 + IF(MOD(IT,2).EQ.0) THEN + P1=K3*SCALE(KSCALE) + K1=NNNPFN(I+1,N)/100000 + KSCALE=MOD(NNNPFN(I+1,N),10) + P2=K1*SCALE(KSCALE) + ELSE + P1=K1*SCALE(KSCALE) + P2=K3*SCALE(KSCALE) + IF(DT.LT.0.AND.KSCALE.LE.1) KP1=P1 + IF(DT.LT.0.AND.KSCALE.LE.1.AND.KP1.EQ.INT(P2+.5)) PMIN=KP1 + END IF + PART(IONN)=MAX(PMIN,P1+(P2-P1)*DT) +c write(*,*) (NNNPFN(I,N),I=1,6),PART(IONN),IP(IONN),G,IONN + IF(G.EQ.0.0.OR.POTLO(IONN).LT.0.1.OR.TT.LT.T2000*4.0) CONTINUE + IF(TT.GT.(T2000*11.)) TV=(T2000*11.)*8.6171E-5 + D1=0.1/TV + END IF + D2=POTLO(IONN)/TV + PART(IONN)=PART(IONN)+G*EXP(-IP(IONN)/TV)* + * (SQRT(13.595*Z*Z/TV/D2)**3* + * (1./3.+(1.-(.5+(1./18.+D2/120.)*D2)*D2)*D2)- + - SQRT(13.595*Z*Z/TV/D1)**3* + * (1./3.+(1.-(.5+(1./18.+D1/120.)*D1)*D1)*D1)) +c TV=TTKEV + END DO +C + IF(MODE.NE.3) THEN + CF=2.*2.4148D15*TT*SQRT(TT)/XNELEC + FFF(1)=1. + DO IONN=2,NION2 +C +C IF is to avoid annoying floating point underflows +C + FEXARG=(IP(IONN-1)-POTLO(IONN-1))/TV +c write(*,*) IONN,NION2,PART(IONN)/PART(IONN-1),FEXARG +c IF(FEXARG.GT.80.) THEN +c FFF(IONN)=0. +c ELSE + FFF(IONN)=CF*PART(IONN)/PART(IONN-1)*EXP(-FEXARG) +c END IF + END DO + DO IONN=NION2,2,-1 + FFF(1)=1.+FFF(IONN)*FFF(1) + END DO + FFF(1)=1./FFF(1) + DO IONN=2,NION2 + FFF(IONN)=FFF(IONN-1)*FFF(IONN) + END DO + DO IONN=1,MAXION + FRCT(IONN)=1. + END DO + ELSE + DO IONN=1,MAXION + FRCT(IONN)=0. + END DO + END IF +C +C Formulate the answer according to MODE +C + NIONS=MIN(MAXION,NION2) + IF(MODE.EQ.1) THEN + FRCT(1)=FFF(1)/PART(1) + POTI(1)=IP(1) + IF(NIONS.GT.1) THEN + DO IONN=2,NIONS + POTI(IONN)=IP(IONN) + FRCT(IONN)=FFF(IONN)/PART(IONN) + END DO + END IF + ELSE IF(MODE.EQ.2) THEN + FRCT(1)=FFF(1) + POTI(1)=IP(1) + IF(NIONS.GT.1) THEN + DO IONN=2,NIONS + POTI(IONN)=IP(IONN) + FRCT(IONN)=FFF(IONN) + END DO + END IF + ELSE IF(MODE.EQ.3) THEN + FRCT(1)=PART(1) + POTI(1)=IP(1) + IF(NIONS.GT.1) THEN + DO IONN=2,NIONS + POTI(IONN)=IP(IONN) + FRCT(IONN)=PART(IONN) + END DO + END IF + ELSE IF(MODE.EQ.4) THEN + FRCT(1)=0 + POTI(1)=IP(1) + IF(NIONS.GT.1) THEN + DO IONN=2,NIONS + POTI(IONN)=IP(IONN) + FRCT(1)=FRCT(1)+FFF(IONN)*(IONN-1) + END DO + END IF + END IF +C + RETURN + END diff --git a/src/eos/eos_eqns.f b/src/eos/eos_eqns.f index 9a9189c..b35f259 100644 --- a/src/eos/eos_eqns.f +++ b/src/eos/eos_eqns.f @@ -1,442 +1,442 @@ - SUBROUTINE EOSFCN(NEQ,P,RHS,A,IFLAG,PG,NCH,NLIST, - * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) - - IMPLICIT NONE - INCLUDE 'SIZES.EOS' -C - INTEGER NEQ,IFLAG,NCH(SPLSIZ-1),NLIST,IATOM(ELEDIM), - * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), - * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) - REAL ABUND(*) - REAL*8 P(NEQ),RHS(NEQ),A(ELEDIM+1,NEQ),PG,KT(*),IT(*) - INTEGER I,II,J,JJ,K,KK,KKK,JATOM,NQ,ISPEC,NELT - REAL*8 PE,CRATIO,PF,PENQ,PN,DUMMY,DPF(4),AT - REAL*8 AAA(ELEDIM+1),BBB -C================================================================ -C Method: We are solving a system of non-linear equations -C (the summation is always carried over all species) -C -C Particle conservation: -C -C F1 = P_total - Sum(P_species) - P_elec = 0 -C -C Abundance equations (for each atom "a"): -C -C F2 = Sum[P_species*(Z_a*N_species - N_a_species) = 0 -C F3 = ... -C -C where Z_a is the abundance of atom "a" -C N_species is the total number of atoms in a given species -C N_a_species is the number of atoms "a" in a given species -C -C Charge conservation: -C -C Fneq = P_elec - Sum(P_species * Q_species) = 0 -C -C where Q_species is the charge of a given species. -C -C The unknowns are the ficticious pressures for all atoms: -C P_a = N_a*kT and P_elec -C -C Newton-Raphson scheme is used for the solution: -C -C dF_j -C Sum( ---- * delta P_b ) = -F_i(P_a) -C dP_b -C -C The sytem of linear equations is solved with LU decomposition. -C -C It is not unusual that the rank of the Jacobian is huge and the -C system of linear equations is ill-defined. Instead of using SVD -C we verify that the new P_a actually reduce the absolute magnitude -C of Fi. If they don't we scale down the corrections until Fi are -C as close to zero as possible. -C================================================================ -C== RHS vector update == -C================================================================ - IF(IFLAG.EQ.1) THEN - JATOM=NEQ-1 - PE=P(NEQ) - DO K=2,JATOM - RHS(K)=0.D0 - ENDDO - RHS( 1)=-PG - RHS(NEQ)=-PE - BBB=0.D0 - - DO ISPEC=1,NLIST-1 - NQ=NCH(ISPEC) -C -C Compute PN - partial pressure of species ISPEC and it's partial -C derivatives in respect to all ficticious atomic parial pressures -C - PF=1.0D0 -C -C Loop through all constituent atoms -C - NELT=NEL(ISPEC) - DO I=1,NELT - J=INDZAT(ZAT(I,ISPEC)) - CRATIO=P(J)**NAT(I,ISPEC) - PF=PF*CRATIO - ENDDO -C -C Be careful with zero electron pressure -C - IF(PE.GT.0.0D0.AND.NQ.NE.0) THEN - PENQ=PE**NQ - CRATIO=IT(ISPEC)/PENQ/KT(ISPEC) - ELSE - CRATIO=IT(ISPEC)/KT(ISPEC) - ENDIF - PN=CRATIO*PF -C -C Fill the RHS vector -C - RHS(1)=RHS(1)+(NQ+1)*PN - BBB=BBB+NTOT(ISPEC)*PN - DO II=1,NELT - KKK=INDZAT(ZAT(II,ISPEC)) - IF(KKK.NE.1) RHS(KKK)=RHS(KKK)-NAT(II,ISPEC)*PN - ENDDO - RHS(NEQ)=RHS(NEQ)+NQ*PN - ENDDO - DO J=2,JATOM - RHS(J)=RHS(J)+ABUND(IATOM(J))*BBB -c RHS(J)=RHS(J)*(1.D0+1.D20*MIN(P(J),0.D0)**2) - ENDDO - RETURN -C================================================================ -C== Jacobian matrix update == -C================================================================ - ELSE IF(IFLAG.EQ.2) THEN - JATOM=NEQ-1 - PE=P(NEQ) - DO JJ=1,NEQ - DO J=1,NEQ - A(J,JJ)=0.0D0 - ENDDO - AAA(JJ)=0.D0 - ENDDO - A(NEQ,NEQ)=-1.0D0 - BBB=0.D0 -C -C Loop through every species, except the last (ISPEC=NLIST) which is "e-". -C Fill the matrix of linearized equations. -C - DO ISPEC=1,NLIST-1 - NQ=NCH(ISPEC) -C -C Compute PN - partial pressure of species ISPEC and it's partial -C derivatives DPF in respect to all ficticious atomic parial pressures -C - PF=1.0D0 - NELT=NEL(ISPEC) - DO I=1,NELT - DPF(I)=1.0D0 - ENDDO -C -C Loop through all constituent atoms -C - DO I=1,NELT - J=INDZAT(ZAT(I,ISPEC)) - CRATIO=P(J)**NAT(I,ISPEC) -C -C Compute the product -C - PF=PF*CRATIO - DUMMY=DPF(I) -C -C Update the factors for derivative over P(J) -C - DO K=1,NELT - DPF(K)=DPF(K)*CRATIO - ENDDO -C -C Correct the only factor dependent on P(J) -C - IF(NAT(I,ISPEC).GT.1) THEN - DPF(I)=DUMMY*P(J)**(NAT(I,ISPEC)-1)*NAT(I,ISPEC) - ELSE - DPF(I)=DUMMY - ENDIF - ENDDO -C -C Be careful with zero electron pressure -C - IF(PE.GT.0.0D0.AND.NQ.NE.0) THEN - PENQ=PE**NQ - CRATIO=IT(ISPEC)/PENQ/KT(ISPEC) - ELSE - CRATIO=IT(ISPEC)/KT(ISPEC) - ENDIF - PN=CRATIO*PF -C -C Fill in the Jacobian matrix -C - DO I=1,NELT - KK=INDZAT(ZAT(I,ISPEC)) - AT=CRATIO*DPF(I) - A(1,KK)=A(1,KK)+(NQ+1)*AT - AAA(KK)=AAA(KK)+NTOT(ISPEC)*AT - DO II=1,NELT - KKK=INDZAT(ZAT(II,ISPEC)) -c IF(KKK.NE.1) A(KKK,KK)=A(KKK,KK)+ -c * (NTOT(ISPEC)*DBLE(ABUND(IATOM(KKK)))-NAT(II,ISPEC))*AT - IF(KKK.NE.1) A(KKK,KK)=A(KKK,KK)-NAT(II,ISPEC)*AT - ENDDO - A(NEQ,KK)=A(NEQ,KK)+NQ*AT - ENDDO - AT=0.0D0 - IF(PE.GT.0.0D0.AND.NQ.NE.0) THEN - AT=NQ*PN/PE - A(1,NEQ)=A(1,NEQ)-(NQ+1)*AT - BBB=BBB-NTOT(ISPEC)*AT - DO II=1,NELT - KKK=INDZAT(ZAT(II,ISPEC)) -c IF(KKK.NE.1) A(KKK,NEQ)=A(KKK,NEQ)+ -c * (NAT(II,ISPEC)-NTOT(ISPEC)*DBLE(ABUND(IATOM(KKK))))*AT - IF(KKK.NE.1) A(KKK,NEQ)=A(KKK,NEQ)+NAT(II,ISPEC)*AT - ENDDO - A(NEQ,NEQ)=A(NEQ,NEQ)-NQ*AT - END IF - ENDDO - DO K=2,JATOM - DO KK=1,JATOM - A(K,KK)=A(K,KK)+DBLE(ABUND(IATOM(K)))*AAA(KK) - ENDDO - A(K,NEQ)=A(K,NEQ)+DBLE(ABUND(IATOM(K)))*BBB - ENDDO -C - RETURN - ENDIF -C - END - - SUBROUTINE lnEOSFCN(NEQ,P,RHS,A,IFLAG,PG,NCH,NLIST, - * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) - - IMPLICIT NONE - INCLUDE 'SIZES.EOS' -C - INTEGER NEQ,IFLAG,NCH(SPLSIZ-1),NLIST,IATOM(ELEDIM), - * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), - * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) - REAL ABUND(*) - DOUBLE PRECISION P(NEQ),RHS(NEQ),A(ELEDIM+1,NEQ),PG,KT(*),IT(*) - INTEGER I,II,J,JJ,K,KK,JATOM,NQ,ISPEC,NELT - DOUBLE PRECISION PE,CRATIO,PF,PENQ,PN,AT,AAA(ELEDIM+1) - DOUBLE PRECISION BBB,PENORM -C================================================================ -C Method: We are solving a system of non-linear equations -C (the summation is always carried over all species) -C -C Particle conservation: -C -C F1 = P_total - Sum(P_species) - P_elec = 0 -C -C Abundance equations (for each atom "a"): -C -C F2 = Sum[P_species*(Z_a*N_species - N_a_species) = 0 -C F3 = ... -C -C where Z_a is the abundance of atom "a" -C N_species is the total number of atoms in a given species -C N_a_species is the number of atoms "a" in a given species -C -C Charge conservation: -C -C Fneq = P_elec - Sum(P_species * Q_species) = 0 -C -C where Q_species is the charge of a given species. -C -C The unknowns are the ficticious pressures for all atoms: -C P_a = N_a*kT and P_elec -C -C Newton-Raphson scheme is used for the solution: -C -C dF_j -C Sum( ---- * delta P_b ) = -F_i(P_a) -C dP_b -C -C The sytem of linear equations is solved with LU decomposition. -C -C It is not unusual that the rank of the Jacobian is huge and the -C system of linear equations is ill-defined. Instead of using SVD -C we verify that the new P_a actually reduce the absolute magnitude -C of Fi. If they don't we scale down the corrections until Fi are -C as close to zero as possible. -C================================================================ -C== RHS vector update == -C================================================================ - IF(IFLAG.EQ.1) THEN - JATOM=NEQ-1 - PE=P(NEQ) - DO K=1,NEQ - RHS(K)=0.D0 - END DO - BBB=0.D0 - - DO ISPEC=1,NLIST-1 -c DO ISPEC=120,128 - NQ=NCH(ISPEC) -C -C Compute PN - partial pressure of species ISPEC and it's partial -C derivatives in respect to all ficticious atomic parial pressures -C - PF=-PE*NQ+LOG(IT(ISPEC))-LOG(KT(ISPEC)) -C -C Loop through all constituent atoms -C - NELT=NEL(ISPEC) - DO I=1,NELT - J=INDZAT(ZAT(I,ISPEC)) -c write(*,*) I,J,PF,NAT(I,ISPEC),JATOM -c if(j.lt.1.or.j.gt.JATOM) stop - PF=PF+P(J)*NAT(I,ISPEC) - END DO -c if(PF.gt.10.) then -c write(*,*) '1)',ISPEC,PF,PE,NQ,IT(ISPEC),KT(ISPEC) -c stop -c endif -C -C Add log of electron pressure and ionization, dissociation constants -C - IF(PF.GT.-100.d0) THEN - PN=EXP(PF) - ELSE - PN=0.d0 - ENDIF -C -C Fill the RHS vector -C - RHS(1)=RHS(1)+(NQ+1)*PN -c write(*,*) ISPEC,RHS(1),PG - BBB=BBB+NTOT(ISPEC)*PN - DO I=1,NELT - K=INDZAT(ZAT(I,ISPEC)) - IF(K.GT.1) RHS(K)=RHS(K)-NAT(I,ISPEC)*PN - END DO - RHS(NEQ)=RHS(NEQ)+NQ*PN - END DO -c write(*,*) RHS(1),PG - RHS(1)=RHS(1)-PG - DO J=2,JATOM - RHS(J)=RHS(J)+ABUND(IATOM(J))*BBB -c if(abs(RHS(J)).gt.1.d20) then -c write(*,*) j,rhs(1),rhs(j),RHS(NEQ)-EXP(PE) -c stop -c endif - ENDDO - RHS(NEQ)=RHS(NEQ)-EXP(PE) - RETURN -C================================================================ -C== Jacobian matrix update == -C================================================================ - ELSE IF(IFLAG.EQ.2) THEN - JATOM=NEQ-1 - PE=P(NEQ) - DO JJ=1,NEQ - DO J=1,NEQ - A(J,JJ)=0.0D0 - END DO - END DO -C -C Loop through every species, except the last (ISPEC=NLIST) which is "e-". -C Fill the matrix of linearized equations. -C - DO ISPEC=1,NLIST-1 -c DO ISPEC=317,317 - NQ=NCH(ISPEC) - NELT=NEL(ISPEC) - PF=-PE*NQ+LOG(IT(ISPEC))-LOG(KT(ISPEC)) - DO I=1,NELT - J=INDZAT(ZAT(I,ISPEC)) - PF=PF+P(J)*NAT(I,ISPEC) -c write(*,'(I5,2I2,2E12.4,I2,2E12.4)') -c * ISPEC,I,J,PF,P(J),NAT(I,ISPEC),IT(ISPEC),KT(ISPEC) - END DO -c write(*,'(I5,4E12.4)') ISPEC,PF,PE*NQ,LOG(IT(ISPEC)) -c * ,LOG(KT(ISPEC)) - IF(PF.GT.-250.d0) THEN - PN=EXP(PF) - ELSE - PN=0.d0 - ENDIF - PENORM=EXP(PE) -C -C Particle conservation equation (Eq. 1) -C Derivatives over log atomic partial pressures -C - DO I=1,NELT - K=INDZAT(ZAT(I,ISPEC)) - A(1,K)=A(1,K)+PN*(1+NQ)*NAT(I,ISPEC) - END DO -C -C Particle conservation equation (Eq. 1) -C Derivative over log electron partial pressures -C - A(1,NEQ)=A(1,NEQ)-PN*(1+NQ)*NQ -C -C Abundance equations (Eq. 2...NEQ-1) -C Derivatives over log atomic partial pressures -C - DO K=2,JATOM - DO II=1,NELT - KK=INDZAT(ZAT(II,ISPEC)) - A(K,KK)=A(K,KK)+PN*NTOT(ISPEC)*DBLE(ABUND(IATOM(K)))* - * NAT(II,ISPEC) -c if(K.eq.26) write(*,*) ISPEC,A(K,KK), -c * PN*NTOT(ISPEC)*DBLE(ABUND(IATOM(K))),NAT(II,ISPEC) - END DO - END DO -C - DO I=1,NELT - K=INDZAT(ZAT(I,ISPEC)) - IF(K.GT.1) THEN - DO II=1,NELT - KK=INDZAT(ZAT(II,ISPEC)) - A(K,KK)=A(K,KK)-PN*NAT(II,ISPEC)*NAT(I,ISPEC) -c if(K.eq.26) write(*,*) ISPEC,A(K,KK), -c * PN*NAT(II,ISPEC)*NAT(I,ISPEC),NAT(I,ISPEC),NAT(II,ISPEC) - END DO - END IF - END DO -C -C Abundance equations (Eq. 2...NEQ-1) -C Derivative over log electron partial pressures -C - DO K=2,JATOM - A(K,NEQ)=A(K,NEQ)-PN*NTOT(ISPEC)*DBLE(ABUND(IATOM(K)))*NQ - END DO -C - DO I=1,NELT - K=INDZAT(ZAT(I,ISPEC)) - IF(K.GT.1) A(K,NEQ)=A(K,NEQ)+PN*NAT(I,ISPEC)*NQ - END DO -C -C Charge neutrality equation (Eq. NEQ) -C Derivatives over log atomic partial pressures -C - DO I=1,NELT - K=INDZAT(ZAT(I,ISPEC)) - A(NEQ,K)=A(NEQ,K)+PN*NAT(I,ISPEC)*NQ - END DO -C -C Charge neutrality equation (Eq. NEQ) -C Derivative over log electron partial pressures -C - A(NEQ,NEQ)=A(NEQ,NEQ)-PN*NQ*NQ - END DO - A(NEQ,NEQ)=A(NEQ,NEQ)-PENORM -C -c write(*,'(''1)'',41e10.3)')(a(i,38),i=1,40),RHS(38) -c DO I=1,NEQ -c write(*,'(42(f5.0))') -c * (LOG10(MAX(abs(A(I,J)),1d-99)),J=1,NEQ),log10(abs(RHS(I))) -c enddo - RETURN - ENDIF -C - END - + SUBROUTINE EOSFCN(NEQ,P,RHS,A,IFLAG,PG,NCH,NLIST, + * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) + + IMPLICIT NONE + INCLUDE 'SIZES.EOS' +C + INTEGER NEQ,IFLAG,NCH(SPLSIZ-1),NLIST,IATOM(ELEDIM), + * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), + * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) + REAL ABUND(*) + REAL*8 P(NEQ),RHS(NEQ),A(ELEDIM+1,NEQ),PG,KT(*),IT(*) + INTEGER I,II,J,JJ,K,KK,KKK,JATOM,NQ,ISPEC,NELT + REAL*8 PE,CRATIO,PF,PENQ,PN,DUMMY,DPF(4),AT + REAL*8 AAA(ELEDIM+1),BBB +C================================================================ +C Method: We are solving a system of non-linear equations +C (the summation is always carried over all species) +C +C Particle conservation: +C +C F1 = P_total - Sum(P_species) - P_elec = 0 +C +C Abundance equations (for each atom "a"): +C +C F2 = Sum[P_species*(Z_a*N_species - N_a_species) = 0 +C F3 = ... +C +C where Z_a is the abundance of atom "a" +C N_species is the total number of atoms in a given species +C N_a_species is the number of atoms "a" in a given species +C +C Charge conservation: +C +C Fneq = P_elec - Sum(P_species * Q_species) = 0 +C +C where Q_species is the charge of a given species. +C +C The unknowns are the ficticious pressures for all atoms: +C P_a = N_a*kT and P_elec +C +C Newton-Raphson scheme is used for the solution: +C +C dF_j +C Sum( ---- * delta P_b ) = -F_i(P_a) +C dP_b +C +C The sytem of linear equations is solved with LU decomposition. +C +C It is not unusual that the rank of the Jacobian is huge and the +C system of linear equations is ill-defined. Instead of using SVD +C we verify that the new P_a actually reduce the absolute magnitude +C of Fi. If they don't we scale down the corrections until Fi are +C as close to zero as possible. +C================================================================ +C== RHS vector update == +C================================================================ + IF(IFLAG.EQ.1) THEN + JATOM=NEQ-1 + PE=P(NEQ) + DO K=2,JATOM + RHS(K)=0.D0 + ENDDO + RHS( 1)=-PG + RHS(NEQ)=-PE + BBB=0.D0 + + DO ISPEC=1,NLIST-1 + NQ=NCH(ISPEC) +C +C Compute PN - partial pressure of species ISPEC and it's partial +C derivatives in respect to all ficticious atomic parial pressures +C + PF=1.0D0 +C +C Loop through all constituent atoms +C + NELT=NEL(ISPEC) + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) + CRATIO=P(J)**NAT(I,ISPEC) + PF=PF*CRATIO + ENDDO +C +C Be careful with zero electron pressure +C + IF(PE.GT.0.0D0.AND.NQ.NE.0) THEN + PENQ=PE**NQ + CRATIO=IT(ISPEC)/PENQ/KT(ISPEC) + ELSE + CRATIO=IT(ISPEC)/KT(ISPEC) + ENDIF + PN=CRATIO*PF +C +C Fill the RHS vector +C + RHS(1)=RHS(1)+(NQ+1)*PN + BBB=BBB+NTOT(ISPEC)*PN + DO II=1,NELT + KKK=INDZAT(ZAT(II,ISPEC)) + IF(KKK.NE.1) RHS(KKK)=RHS(KKK)-NAT(II,ISPEC)*PN + ENDDO + RHS(NEQ)=RHS(NEQ)+NQ*PN + ENDDO + DO J=2,JATOM + RHS(J)=RHS(J)+ABUND(IATOM(J))*BBB +c RHS(J)=RHS(J)*(1.D0+1.D20*MIN(P(J),0.D0)**2) + ENDDO + RETURN +C================================================================ +C== Jacobian matrix update == +C================================================================ + ELSE IF(IFLAG.EQ.2) THEN + JATOM=NEQ-1 + PE=P(NEQ) + DO JJ=1,NEQ + DO J=1,NEQ + A(J,JJ)=0.0D0 + ENDDO + AAA(JJ)=0.D0 + ENDDO + A(NEQ,NEQ)=-1.0D0 + BBB=0.D0 +C +C Loop through every species, except the last (ISPEC=NLIST) which is "e-". +C Fill the matrix of linearized equations. +C + DO ISPEC=1,NLIST-1 + NQ=NCH(ISPEC) +C +C Compute PN - partial pressure of species ISPEC and it's partial +C derivatives DPF in respect to all ficticious atomic parial pressures +C + PF=1.0D0 + NELT=NEL(ISPEC) + DO I=1,NELT + DPF(I)=1.0D0 + ENDDO +C +C Loop through all constituent atoms +C + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) + CRATIO=P(J)**NAT(I,ISPEC) +C +C Compute the product +C + PF=PF*CRATIO + DUMMY=DPF(I) +C +C Update the factors for derivative over P(J) +C + DO K=1,NELT + DPF(K)=DPF(K)*CRATIO + ENDDO +C +C Correct the only factor dependent on P(J) +C + IF(NAT(I,ISPEC).GT.1) THEN + DPF(I)=DUMMY*P(J)**(NAT(I,ISPEC)-1)*NAT(I,ISPEC) + ELSE + DPF(I)=DUMMY + ENDIF + ENDDO +C +C Be careful with zero electron pressure +C + IF(PE.GT.0.0D0.AND.NQ.NE.0) THEN + PENQ=PE**NQ + CRATIO=IT(ISPEC)/PENQ/KT(ISPEC) + ELSE + CRATIO=IT(ISPEC)/KT(ISPEC) + ENDIF + PN=CRATIO*PF +C +C Fill in the Jacobian matrix +C + DO I=1,NELT + KK=INDZAT(ZAT(I,ISPEC)) + AT=CRATIO*DPF(I) + A(1,KK)=A(1,KK)+(NQ+1)*AT + AAA(KK)=AAA(KK)+NTOT(ISPEC)*AT + DO II=1,NELT + KKK=INDZAT(ZAT(II,ISPEC)) +c IF(KKK.NE.1) A(KKK,KK)=A(KKK,KK)+ +c * (NTOT(ISPEC)*DBLE(ABUND(IATOM(KKK)))-NAT(II,ISPEC))*AT + IF(KKK.NE.1) A(KKK,KK)=A(KKK,KK)-NAT(II,ISPEC)*AT + ENDDO + A(NEQ,KK)=A(NEQ,KK)+NQ*AT + ENDDO + AT=0.0D0 + IF(PE.GT.0.0D0.AND.NQ.NE.0) THEN + AT=NQ*PN/PE + A(1,NEQ)=A(1,NEQ)-(NQ+1)*AT + BBB=BBB-NTOT(ISPEC)*AT + DO II=1,NELT + KKK=INDZAT(ZAT(II,ISPEC)) +c IF(KKK.NE.1) A(KKK,NEQ)=A(KKK,NEQ)+ +c * (NAT(II,ISPEC)-NTOT(ISPEC)*DBLE(ABUND(IATOM(KKK))))*AT + IF(KKK.NE.1) A(KKK,NEQ)=A(KKK,NEQ)+NAT(II,ISPEC)*AT + ENDDO + A(NEQ,NEQ)=A(NEQ,NEQ)-NQ*AT + END IF + ENDDO + DO K=2,JATOM + DO KK=1,JATOM + A(K,KK)=A(K,KK)+DBLE(ABUND(IATOM(K)))*AAA(KK) + ENDDO + A(K,NEQ)=A(K,NEQ)+DBLE(ABUND(IATOM(K)))*BBB + ENDDO +C + RETURN + ENDIF +C + END + + SUBROUTINE lnEOSFCN(NEQ,P,RHS,A,IFLAG,PG,NCH,NLIST, + * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) + + IMPLICIT NONE + INCLUDE 'SIZES.EOS' +C + INTEGER NEQ,IFLAG,NCH(SPLSIZ-1),NLIST,IATOM(ELEDIM), + * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), + * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) + REAL ABUND(*) + DOUBLE PRECISION P(NEQ),RHS(NEQ),A(ELEDIM+1,NEQ),PG,KT(*),IT(*) + INTEGER I,II,J,JJ,K,KK,JATOM,NQ,ISPEC,NELT + DOUBLE PRECISION PE,CRATIO,PF,PENQ,PN,AT,AAA(ELEDIM+1) + DOUBLE PRECISION BBB,PENORM +C================================================================ +C Method: We are solving a system of non-linear equations +C (the summation is always carried over all species) +C +C Particle conservation: +C +C F1 = P_total - Sum(P_species) - P_elec = 0 +C +C Abundance equations (for each atom "a"): +C +C F2 = Sum[P_species*(Z_a*N_species - N_a_species) = 0 +C F3 = ... +C +C where Z_a is the abundance of atom "a" +C N_species is the total number of atoms in a given species +C N_a_species is the number of atoms "a" in a given species +C +C Charge conservation: +C +C Fneq = P_elec - Sum(P_species * Q_species) = 0 +C +C where Q_species is the charge of a given species. +C +C The unknowns are the ficticious pressures for all atoms: +C P_a = N_a*kT and P_elec +C +C Newton-Raphson scheme is used for the solution: +C +C dF_j +C Sum( ---- * delta P_b ) = -F_i(P_a) +C dP_b +C +C The sytem of linear equations is solved with LU decomposition. +C +C It is not unusual that the rank of the Jacobian is huge and the +C system of linear equations is ill-defined. Instead of using SVD +C we verify that the new P_a actually reduce the absolute magnitude +C of Fi. If they don't we scale down the corrections until Fi are +C as close to zero as possible. +C================================================================ +C== RHS vector update == +C================================================================ + IF(IFLAG.EQ.1) THEN + JATOM=NEQ-1 + PE=P(NEQ) + DO K=1,NEQ + RHS(K)=0.D0 + END DO + BBB=0.D0 + + DO ISPEC=1,NLIST-1 +c DO ISPEC=120,128 + NQ=NCH(ISPEC) +C +C Compute PN - partial pressure of species ISPEC and it's partial +C derivatives in respect to all ficticious atomic parial pressures +C + PF=-PE*NQ+LOG(IT(ISPEC))-LOG(KT(ISPEC)) +C +C Loop through all constituent atoms +C + NELT=NEL(ISPEC) + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) +c write(*,*) I,J,PF,NAT(I,ISPEC),JATOM +c if(j.lt.1.or.j.gt.JATOM) stop + PF=PF+P(J)*NAT(I,ISPEC) + END DO +c if(PF.gt.10.) then +c write(*,*) '1)',ISPEC,PF,PE,NQ,IT(ISPEC),KT(ISPEC) +c stop +c endif +C +C Add log of electron pressure and ionization, dissociation constants +C + IF(PF.GT.-100.d0) THEN + PN=EXP(PF) + ELSE + PN=0.d0 + ENDIF +C +C Fill the RHS vector +C + RHS(1)=RHS(1)+(NQ+1)*PN +c write(*,*) ISPEC,RHS(1),PG + BBB=BBB+NTOT(ISPEC)*PN + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + IF(K.GT.1) RHS(K)=RHS(K)-NAT(I,ISPEC)*PN + END DO + RHS(NEQ)=RHS(NEQ)+NQ*PN + END DO +c write(*,*) RHS(1),PG + RHS(1)=RHS(1)-PG + DO J=2,JATOM + RHS(J)=RHS(J)+ABUND(IATOM(J))*BBB +c if(abs(RHS(J)).gt.1.d20) then +c write(*,*) j,rhs(1),rhs(j),RHS(NEQ)-EXP(PE) +c stop +c endif + ENDDO + RHS(NEQ)=RHS(NEQ)-EXP(PE) + RETURN +C================================================================ +C== Jacobian matrix update == +C================================================================ + ELSE IF(IFLAG.EQ.2) THEN + JATOM=NEQ-1 + PE=P(NEQ) + DO JJ=1,NEQ + DO J=1,NEQ + A(J,JJ)=0.0D0 + END DO + END DO +C +C Loop through every species, except the last (ISPEC=NLIST) which is "e-". +C Fill the matrix of linearized equations. +C + DO ISPEC=1,NLIST-1 +c DO ISPEC=317,317 + NQ=NCH(ISPEC) + NELT=NEL(ISPEC) + PF=-PE*NQ+LOG(IT(ISPEC))-LOG(KT(ISPEC)) + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) + PF=PF+P(J)*NAT(I,ISPEC) +c write(*,'(I5,2I2,2E12.4,I2,2E12.4)') +c * ISPEC,I,J,PF,P(J),NAT(I,ISPEC),IT(ISPEC),KT(ISPEC) + END DO +c write(*,'(I5,4E12.4)') ISPEC,PF,PE*NQ,LOG(IT(ISPEC)) +c * ,LOG(KT(ISPEC)) + IF(PF.GT.-250.d0) THEN + PN=EXP(PF) + ELSE + PN=0.d0 + ENDIF + PENORM=EXP(PE) +C +C Particle conservation equation (Eq. 1) +C Derivatives over log atomic partial pressures +C + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + A(1,K)=A(1,K)+PN*(1+NQ)*NAT(I,ISPEC) + END DO +C +C Particle conservation equation (Eq. 1) +C Derivative over log electron partial pressures +C + A(1,NEQ)=A(1,NEQ)-PN*(1+NQ)*NQ +C +C Abundance equations (Eq. 2...NEQ-1) +C Derivatives over log atomic partial pressures +C + DO K=2,JATOM + DO II=1,NELT + KK=INDZAT(ZAT(II,ISPEC)) + A(K,KK)=A(K,KK)+PN*NTOT(ISPEC)*DBLE(ABUND(IATOM(K)))* + * NAT(II,ISPEC) +c if(K.eq.26) write(*,*) ISPEC,A(K,KK), +c * PN*NTOT(ISPEC)*DBLE(ABUND(IATOM(K))),NAT(II,ISPEC) + END DO + END DO +C + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + IF(K.GT.1) THEN + DO II=1,NELT + KK=INDZAT(ZAT(II,ISPEC)) + A(K,KK)=A(K,KK)-PN*NAT(II,ISPEC)*NAT(I,ISPEC) +c if(K.eq.26) write(*,*) ISPEC,A(K,KK), +c * PN*NAT(II,ISPEC)*NAT(I,ISPEC),NAT(I,ISPEC),NAT(II,ISPEC) + END DO + END IF + END DO +C +C Abundance equations (Eq. 2...NEQ-1) +C Derivative over log electron partial pressures +C + DO K=2,JATOM + A(K,NEQ)=A(K,NEQ)-PN*NTOT(ISPEC)*DBLE(ABUND(IATOM(K)))*NQ + END DO +C + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + IF(K.GT.1) A(K,NEQ)=A(K,NEQ)+PN*NAT(I,ISPEC)*NQ + END DO +C +C Charge neutrality equation (Eq. NEQ) +C Derivatives over log atomic partial pressures +C + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + A(NEQ,K)=A(NEQ,K)+PN*NAT(I,ISPEC)*NQ + END DO +C +C Charge neutrality equation (Eq. NEQ) +C Derivative over log electron partial pressures +C + A(NEQ,NEQ)=A(NEQ,NEQ)-PN*NQ*NQ + END DO + A(NEQ,NEQ)=A(NEQ,NEQ)-PENORM +C +c write(*,'(''1)'',41e10.3)')(a(i,38),i=1,40),RHS(38) +c DO I=1,NEQ +c write(*,'(42(f5.0))') +c * (LOG10(MAX(abs(A(I,J)),1d-99)),J=1,NEQ),log10(abs(RHS(I))) +c enddo + RETURN + ENDIF +C + END + diff --git a/src/eos/eos_eqns_ln.f b/src/eos/eos_eqns_ln.f new file mode 100644 index 0000000..fd4dfc1 --- /dev/null +++ b/src/eos/eos_eqns_ln.f @@ -0,0 +1,632 @@ + SUBROUTINE aEOSFCN(NEQ,P,RHS,A,IFLAG,PG,NCH,NLIST, + * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) + + IMPLICIT NONE + INCLUDE 'SIZES.EOS' +C + INTEGER NEQ,IFLAG,NCH(SPLSIZ-1),NLIST,IATOM(ELEDIM), + * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), + * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) + REAL ABUND(*) + DOUBLE PRECISION P(NEQ),RHS(NEQ),A(ELEDIM+1,*),PG,KT(*),IT(*) + INTEGER I,II,J,JJ,K,KK,JATOM,NQ,ISPEC,NELT + DOUBLE PRECISION PE,CRATIO,PF,PENQ,PN,AT,AAA(ELEDIM+1) + DOUBLE PRECISION PENORM +C================================================================ +C Method: We are solving a system of non-linear equations +C (the summation is always carried over all species) +C +C Particle conservation: +C +C F1 = P_total - Sum(P_species) - P_elec = 0 +C +C Abundance equations (for each atom "a"): +C +C F2 = P_a - Sum[P_species * N_a_species] = 0 +C F3 = ... +C +C where P_a is the ficticious pressure of atom "a" +C N_a_species is the number of atoms "a" in a given species +C +C Charge conservation: +C +C Fneq = P_elec - Sum(P_species * Q_species) = 0 +C +C where Q_species is the charge of a given species. +C +C The unknowns are the ficticious pressures for all atoms +C P_a = N_a*kT and electrons P_elec +C +C Newton-Raphson scheme is used for the solution: +C +C dF_j +C Sum( ---- * delta P_b ) = -F_i(P_a) +C dP_b +C +C The sytem of linear equations is solved with LU decomposition. +C +C It is not unusual that the rank of the Jacobian is huge and the +C system of linear equations is ill-defined. Instead of using SVD +C we verify that the new P_a actually reduce the absolute magnitude +C of Fi. If they don't we scale down the corrections until Fi are +C as close to zero as possible. +C================================================================ +C== RHS vector update == +C================================================================ + IF(IFLAG.EQ.1) THEN + JATOM=NEQ-1 + PE=P(NEQ) + DO K=1,NEQ + RHS(K)=0.D0 + END DO + + DO ISPEC=1,NLIST-1 +c DO ISPEC=53,55 + NQ=NCH(ISPEC) +C +C Compute PN - partial pressure of species ISPEC and it's partial +C derivatives in respect to all ficticious atomic parial pressures +C + PF=-PE*NQ+LOG(IT(ISPEC))-LOG(KT(ISPEC)) +c if(ISPEC.eq.128) write(*,*) PE,NQ,LOG(IT(ISPEC)),-LOG(KT(ISPEC)) +C +C Loop through all constituent atoms +C + NELT=NEL(ISPEC) + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) + PF=PF+P(J)*NAT(I,ISPEC) +c if(ISPEC.eq.55) write(*,*) PF,P(J),NAT(I,ISPEC), +c * NELT,ZAT(I,ISPEC),INDZAT(ZAT(I,ISPEC)) + END DO +c if(PF.gt.10.) then +c write(*,*) '1)',ISPEC,PF,PE,NQ,IT(ISPEC),KT(ISPEC) +c stop +c endif +C +C Add log of electron pressure and ionization, dissociation constants +C + IF(PF.GT.-115.d0) THEN + PN=EXP(PF)/PG + ELSE + PN=0.d0 + ENDIF +C +C Fill the RHS vector +C + RHS(1)=RHS(1)+PN +c write(*,*) 'iSPEC,RHS(1),PN:',ISPEC,RHS(1),PN + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + IF(K.GT.1) RHS(K)=RHS(K)+NAT(I,ISPEC)*PN + END DO + RHS(NEQ)=RHS(NEQ)+NQ*PN + END DO + DO K=2,JATOM + RHS(K)=RHS(K)-EXP(P(K))/PG + END DO + RHS(NEQ)=RHS(NEQ)-EXP(PE)/PG + RHS(1)=RHS(1)-1.D0+EXP(PE)/PG +c stop + RETURN +C================================================================ +C== Jacobian matrix update == +C================================================================ + ELSE IF(IFLAG.EQ.2) THEN + JATOM=NEQ-1 + PE=P(NEQ) + DO JJ=1,NEQ + DO J=1,NEQ + A(J,JJ)=0.0D0 + END DO + END DO +C +C Loop through every species, except the last (ISPEC=NLIST) which is "e-". +C Fill the matrix of linearized equations. +C + DO ISPEC=1,NLIST-1 +c DO ISPEC=53,55 + NQ=NCH(ISPEC) + NELT=NEL(ISPEC) + PF=-PE*NQ+LOG(IT(ISPEC))-LOG(KT(ISPEC)) + write(*,*) ispec,PF,PE,NQ,LOG(IT(ISPEC)),-LOG(KT(ISPEC)) + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) + PF=PF+P(J)*NAT(I,ISPEC) +c write(*,*) PF,P(J),NAT(I,ISPEC), +c * NELT,ZAT(I,ISPEC),INDZAT(ZAT(I,ISPEC)),PG + END DO +c if(PF.gt.10.) then +c write(*,*) '2)',ISPEC,PF,PE,NQ,IT(ISPEC),KT(ISPEC) +c stop +c endif + IF(PF.GT.-115.d0) THEN + PN=EXP(PF)/PG + ELSE + PN=0.d0 + ENDIF + PENORM=EXP(PE)/PG +C +C Particle conservation equation (Eq. 1) +C Derivatives over log atomic partial pressures +C + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + A(1,K)=A(1,K)+PN*NAT(I,ISPEC) +c if(K.eq.1) write(*,*) ZAT(I,ISPEC),A(1,K),PN,NAT(I,ISPEC),ISPEC + END DO +C +C Particle conservation equation (Eq. 1) +C Derivative over log electron partial pressures +C + A(1,NEQ)=A(1,NEQ)+PENORM-PN*NQ +C +C Abundance equations (Eq. 2...NEQ-1) +C Derivatives over log atomic partial pressures +C + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + IF(K.GT.1) THEN + DO II=1,NELT + KK=INDZAT(ZAT(II,ISPEC)) + A(K,KK)=A(K,KK)+PN*NAT(II,ISPEC)*NAT(I,ISPEC) + END DO + END IF + END DO +C +C Charge neutrality equation (Eq. NEQ) +C Derivatives over log atomic partial pressures +C + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + A(NEQ,K)=A(NEQ,K)-PN*NAT(I,ISPEC)*NQ + END DO + A(NEQ,NEQ)=A(NEQ,NEQ)-PN*NQ*NQ + END DO + DO J=2,JATOM + A(J,J)=A(J,J)-EXP(P(J))/PG + END DO + A(NEQ,NEQ)=A(NEQ,NEQ)-PENORM +C + RETURN + ENDIF +C + END + +C?????????????????????????????????????????????????????????????????????????? + SUBROUTINE EOSFCN(NEQ,P,RHS,A,IFLAG,PG,NCH,NLIST, + * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) + + IMPLICIT NONE + INCLUDE 'SIZES.EOS' +C + INTEGER NEQ,IFLAG,NCH(SPLSIZ-1),NLIST,IATOM(ELEDIM), + * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), + * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) + REAL ABUND(*) + DOUBLE PRECISION P(NEQ),RHS(NEQ),A(ELEDIM+1,*),PG,KT(*),IT(*) + INTEGER I,II,J,JJ,K,KK,JATOM,NQ,ISPEC,NELT + DOUBLE PRECISION PE,CRATIO,PF,PENQ,PN,AT,AAA(ELEDIM+1) + DOUBLE PRECISION BBB,PENORM +C================================================================ +C Method: We are solving a system of non-linear equations +C (the summation is always carried over all species) +C +C Particle conservation: +C +C F1 = P_total - Sum(P_species) - P_elec = 0 +C +C Abundance equations (for each atom "a"): +C +C F2 = Sum[P_species*(Z_a*N_species - N_a_species) = 0 +C F3 = ... +C +C where Z_a is the abundance of atom "a" +C N_species is the total number of atoms in a given species +C N_a_species is the number of atoms "a" in a given species +C +C Charge conservation: +C +C Fneq = P_elec - Sum(P_species * Q_species) = 0 +C +C where Q_species is the charge of a given species. +C +C The unknowns are the ficticious pressures for all atoms: +C P_a = N_a*kT and P_elec +C +C Newton-Raphson scheme is used for the solution: +C +C dF_j +C Sum( ---- * delta P_b ) = -F_i(P_a) +C dP_b +C +C The sytem of linear equations is solved with LU decomposition. +C +C It is not unusual that the rank of the Jacobian is huge and the +C system of linear equations is ill-defined. Instead of using SVD +C we verify that the new P_a actually reduce the absolute magnitude +C of Fi. If they don't we scale down the corrections until Fi are +C as close to zero as possible. +C================================================================ +C== RHS vector update == +C================================================================ + IF(IFLAG.EQ.1) THEN + JATOM=NEQ-1 + PE=P(NEQ) + DO K=1,NEQ + RHS(K)=0.D0 + END DO + BBB=0.D0 + + DO ISPEC=1,NLIST-1 +c DO ISPEC=120,128 + NQ=NCH(ISPEC) +C +C Compute PN - partial pressure of species ISPEC and it's partial +C derivatives in respect to all ficticious atomic parial pressures +C + PF=-PE*NQ+LOG(IT(ISPEC))-LOG(KT(ISPEC)) +C +C Loop through all constituent atoms +C + NELT=NEL(ISPEC) + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) +c write(*,*) I,J,PF,NAT(I,ISPEC),JATOM + if(j.lt.1.or.j.gt.JATOM) stop + PF=PF+P(J)*NAT(I,ISPEC) + END DO +c if(PF.gt.10.) then +c write(*,*) '1)',ISPEC,PF,PE,NQ,IT(ISPEC),KT(ISPEC) +c stop +c endif +C +C Add log of electron pressure and ionization, dissociation constants +C + IF(PF.GT.-115.d0) THEN + PN=EXP(PF) + ELSE + PN=0.d0 + ENDIF +C +C Fill the RHS vector +C + RHS(1)=RHS(1)+(NQ+1)*PN + BBB=BBB+NTOT(ISPEC)*PN + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + IF(K.GT.1) RHS(K)=RHS(K)-NAT(I,ISPEC)*PN + END DO + RHS(NEQ)=RHS(NEQ)+NQ*PN + END DO + RHS(1)=RHS(1)-PG + DO J=2,JATOM + RHS(J)=RHS(J)+ABUND(IATOM(J))*BBB +c if(abs(RHS(J)).gt.1.d20) then +c write(*,*) j,rhs(1),rhs(j),RHS(NEQ)-EXP(PE) +c stop +c endif + ENDDO + RHS(NEQ)=RHS(NEQ)-EXP(PE) + RETURN +C================================================================ +C== Jacobian matrix update == +C================================================================ + ELSE IF(IFLAG.EQ.2) THEN + JATOM=NEQ-1 + PE=P(NEQ) + DO JJ=1,NEQ + DO J=1,NEQ + A(J,JJ)=0.0D0 + END DO + END DO +C +C Loop through every species, except the last (ISPEC=NLIST) which is "e-". +C Fill the matrix of linearized equations. +C + DO ISPEC=1,NLIST-1 +c DO ISPEC=317,317 + NQ=NCH(ISPEC) + NELT=NEL(ISPEC) + PF=-PE*NQ+LOG(IT(ISPEC))-LOG(KT(ISPEC)) + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) + PF=PF+P(J)*NAT(I,ISPEC) +c if(j.eq.26) write(*,*) ISPEC,I,J,PF,P(J),NAT(I,ISPEC) + END DO + IF(PF.GT.-115.d0) THEN + PN=EXP(PF) + ELSE + PN=0.d0 + ENDIF + PENORM=EXP(PE) +C +C Particle conservation equation (Eq. 1) +C Derivatives over log atomic partial pressures +C + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + A(1,K)=A(1,K)+PN*(1+NQ)*NAT(I,ISPEC) + END DO +C +C Particle conservation equation (Eq. 1) +C Derivative over log electron partial pressures +C + A(1,NEQ)=A(1,NEQ)-PN*(1+NQ)*NQ +C +C Abundance equations (Eq. 2...NEQ-1) +C Derivatives over log atomic partial pressures +C + DO K=2,JATOM + DO II=1,NELT + KK=INDZAT(ZAT(II,ISPEC)) + A(K,KK)=A(K,KK)+PN*NTOT(ISPEC)*DBLE(ABUND(IATOM(K)))* + * NAT(II,ISPEC) +c if(K.eq.26) write(*,*) ISPEC,A(K,KK), +c * PN*NTOT(ISPEC)*DBLE(ABUND(IATOM(K))),NAT(II,ISPEC) + END DO + END DO +C + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + IF(K.GT.1) THEN + DO II=1,NELT + KK=INDZAT(ZAT(II,ISPEC)) + A(K,KK)=A(K,KK)-PN*NAT(II,ISPEC)*NAT(I,ISPEC) +c if(K.eq.26) write(*,*) ISPEC,A(K,KK), +c * PN*NAT(II,ISPEC)*NAT(I,ISPEC),NAT(I,ISPEC),NAT(II,ISPEC) + END DO + END IF + END DO +C +C Abundance equations (Eq. 2...NEQ-1) +C Derivative over log electron partial pressures +C + DO K=2,JATOM + A(K,NEQ)=A(K,NEQ)-PN*NTOT(ISPEC)*DBLE(ABUND(IATOM(K)))*NQ + END DO +C + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + IF(K.GT.1) A(K,NEQ)=A(K,NEQ)+PN*NAT(I,ISPEC)*NQ + END DO +C +C Charge neutrality equation (Eq. NEQ) +C Derivatives over log atomic partial pressures +C + DO I=1,NELT + K=INDZAT(ZAT(I,ISPEC)) + A(NEQ,K)=A(NEQ,K)+PN*NAT(I,ISPEC)*NQ + END DO +C +C Charge neutrality equation (Eq. NEQ) +C Derivative over log electron partial pressures +C + A(NEQ,NEQ)=A(NEQ,NEQ)-PN*NQ*NQ + END DO + A(NEQ,NEQ)=A(NEQ,NEQ)-PENORM +C +c write(*,'(''1)'',41e10.3)')(a(i,38),i=1,40),RHS(38) + RETURN + ENDIF +C + END + +C?????????????????????????????????????????????????????????????????????????? + SUBROUTINE cEOSFCN(NEQ,P,RHS,A,IFLAG,PG,NCH,NLIST, + * IATOM,INDSP,NAT,ZAT,NTOT,NEL,IAT,INDZAT,ABUND,KT,IT) + + IMPLICIT NONE + INCLUDE 'SIZES.EOS' +C + INTEGER NEQ,IFLAG,NCH(SPLSIZ-1),NLIST,IATOM(ELEDIM), + * INDSP(ELEDIM),NAT(4,SPLSIZ-1),ZAT(4,SPLSIZ-1),NTOT(SPLSIZ-1), + * NEL(SPLSIZ-1),IAT(SPLSIZ-1),INDZAT(99) + REAL ABUND(*) + REAL*8 P(NEQ),RHS(NEQ),A(ELEDIM+1,*),PG,KT(*),IT(*) + INTEGER I,II,J,JJ,K,KK,KKK,JATOM,NQ,ISPEC,NELT + REAL*8 PE,CRATIO,PF,PENQ,PN,DUMMY,DPF(4),AT + REAL*8 AAA(ELEDIM+1),BBB +C================================================================ +C Method: We are solving a system of non-linear equations +C (the summation is always carried over all species) +C +C Particle conservation: +C +C F1 = P_total - Sum(P_species) - P_elec = 0 +C +C Abundance equations (for each atom "a"): +C +C F2 = Sum[P_species*(Z_a*N_species - N_a_species) = 0 +C F3 = ... +C +C where Z_a is the abundance of atom "a" +C N_species is the total number of atoms in a given species +C N_a_species is the number of atoms "a" in a given species +C +C Charge conservation: +C +C Fneq = P_elec - Sum(P_species * Q_species) = 0 +C +C where Q_species is the charge of a given species. +C +C The unknowns are the ficticious pressures for all atoms: +C P_a = N_a*kT and P_elec +C +C Newton-Raphson scheme is used for the solution: +C +C dF_j +C Sum( ---- * delta P_b ) = -F_i(P_a) +C dP_b +C +C The sytem of linear equations is solved with LU decomposition. +C +C It is not unusual that the rank of the Jacobian is huge and the +C system of linear equations is ill-defined. Instead of using SVD +C we verify that the new P_a actually reduce the absolute magnitude +C of Fi. If they don't we scale down the corrections until Fi are +C as close to zero as possible. +C================================================================ +C== RHS vector update == +C================================================================ + IF(IFLAG.EQ.1) THEN + JATOM=NEQ-1 + PE=P(NEQ) + DO K=2,JATOM + RHS(K)=0.D0 + ENDDO + RHS( 1)=-PG + RHS(NEQ)=-PE + BBB=0.D0 + + DO ISPEC=1,NLIST-1 +c DO ISPEC=128,128 + NQ=NCH(ISPEC) +C +C Compute PN - partial pressure of species ISPEC and it's partial +C derivatives in respect to all ficticious atomic parial pressures +C + PF=1.0D0 +C +C Loop through all constituent atoms +C + NELT=NEL(ISPEC) + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) + CRATIO=P(J)**NAT(I,ISPEC) + PF=PF*CRATIO + ENDDO +C +C Be careful with zero electron pressure +C + IF(PE.GT.0.0D0.AND.NQ.NE.0) THEN + PENQ=PE**NQ + CRATIO=IT(ISPEC)/PENQ/KT(ISPEC) + ELSE + CRATIO=IT(ISPEC)/KT(ISPEC) + ENDIF + PN=CRATIO*PF +C +C Fill the RHS vector +C + RHS(1)=RHS(1)+(NQ+1)*PN + BBB=BBB+NTOT(ISPEC)*PN + DO II=1,NELT + KKK=INDZAT(ZAT(II,ISPEC)) + IF(KKK.NE.1) RHS(KKK)=RHS(KKK)-NAT(II,ISPEC)*PN + ENDDO + RHS(NEQ)=RHS(NEQ)+NQ*PN + ENDDO + DO J=2,JATOM + RHS(J)=RHS(J)+ABUND(IATOM(J))*BBB + ENDDO + RETURN +C================================================================ +C== Jacobian matrix update == +C================================================================ + ELSE IF(IFLAG.EQ.2) THEN + JATOM=NEQ-1 + PE=P(NEQ) + DO JJ=1,NEQ + DO J=1,NEQ + A(J,JJ)=0.0D0 + ENDDO + AAA(JJ)=0.D0 + ENDDO + A(NEQ,NEQ)=-1.0D0 + BBB=0.D0 +C +C Loop through every species, except the last (ISPEC=NLIST) which is "e-". +C Fill the matrix of linearized equations. +C + DO ISPEC=1,NLIST-1 +c DO ISPEC=128,128 + NQ=NCH(ISPEC) +C +C Compute PN - partial pressure of species ISPEC and it's partial +C derivatives DPF in respect to all ficticious atomic parial pressures +C + PF=1.0D0 + NELT=NEL(ISPEC) + DO I=1,NELT + DPF(I)=1.0D0 + ENDDO +C +C Loop through all constituent atoms +C + DO I=1,NELT + J=INDZAT(ZAT(I,ISPEC)) + CRATIO=P(J)**NAT(I,ISPEC) +C +C Compute the product +C + PF=PF*CRATIO + DUMMY=DPF(I) +C +C Update the factors for derivative over P(J) +C + DO K=1,NELT + DPF(K)=DPF(K)*CRATIO + ENDDO +C +C Correct the only factor dependent on P(J) +C + IF(NAT(I,ISPEC).GT.1) THEN + DPF(I)=DUMMY*P(J)**(NAT(I,ISPEC)-1)*NAT(I,ISPEC) + ELSE + DPF(I)=DUMMY + ENDIF + ENDDO +C +C Be careful with zero electron pressure +C + IF(PE.GT.0.0D0.AND.NQ.NE.0) THEN + PENQ=PE**NQ + CRATIO=IT(ISPEC)/PENQ/KT(ISPEC) + ELSE + CRATIO=IT(ISPEC)/KT(ISPEC) + ENDIF + PN=CRATIO*PF +c write(*,*) 'A',INDZAT(ZAT(1,ISPEC)),DPF,P(J), +c * PN,PF,CRATIO,KT(ISPEC) +C +C Fill in the Jacobian matrix +C + DO I=1,NELT + KK=INDZAT(ZAT(I,ISPEC)) + AT=CRATIO*DPF(I) + A(1,KK)=A(1,KK)+(NQ+1)*AT + AAA(KK)=AAA(KK)+NTOT(ISPEC)*AT + DO II=1,NELT + KKK=INDZAT(ZAT(II,ISPEC)) +c if(KKK.eq.2.and.KK.eq.7) then +c write(*,*) KKK,A(KKK,KK)*P(7),PN,NAT(II,ISPEC),AT*P(7) +c endif + IF(KKK.NE.1) A(KKK,KK)=A(KKK,KK)-NAT(II,ISPEC)*AT + ENDDO + A(NEQ,KK)=A(NEQ,KK)+NQ*AT + ENDDO + AT=0.0D0 + IF(PE.GT.0.0D0.AND.NQ.NE.0) THEN + AT=NQ*PN/PE + A(1,NEQ)=A(1,NEQ)-(NQ+1)*AT + BBB=BBB-NTOT(ISPEC)*AT + DO II=1,NELT + KKK=INDZAT(ZAT(II,ISPEC)) + IF(KKK.NE.1) A(KKK,NEQ)=A(KKK,NEQ)+NAT(II,ISPEC)*AT + ENDDO + A(NEQ,NEQ)=A(NEQ,NEQ)-NQ*AT + END IF + ENDDO + DO K=2,JATOM + DO KK=1,JATOM + A(K,KK)=A(K,KK)+DBLE(ABUND(IATOM(K)))*AAA(KK) + ENDDO + A(K,NEQ)=A(K,NEQ)+DBLE(ABUND(IATOM(K)))*BBB + ENDDO +c write(*,'(''2)'',41e10.3)')(a(i,38)*p(i),i=1,40),rhs(38) +C + RETURN + ENDIF +C + END diff --git a/src/eos/eos_math.f b/src/eos/eos_math.f new file mode 100644 index 0000000..b3c8e65 --- /dev/null +++ b/src/eos/eos_math.f @@ -0,0 +1,7025 @@ + double precision function dasum(n,dx,incx) +c +c takes the sum of the absolute values. +c jack dongarra, linpack, 3/11/78. +c modified 3/93 to return if incx .le. 0. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision dx(*),dtemp + integer i,incx,m,mp1,n,nincx +c + dasum = 0.0d0 + dtemp = 0.0d0 + if( n.le.0 .or. incx.le.0 )return + if(incx.eq.1)go to 20 +c +c code for increment not equal to 1 +c + nincx = n*incx + do 10 i = 1,nincx,incx + dtemp = dtemp + dabs(dx(i)) + 10 continue + dasum = dtemp + return +c +c code for increment equal to 1 +c +c +c clean-up loop +c + 20 m = mod(n,6) + if( m .eq. 0 ) go to 40 + do 30 i = 1,m + dtemp = dtemp + dabs(dx(i)) + 30 continue + if( n .lt. 6 ) go to 60 + 40 mp1 = m + 1 + do 50 i = mp1,n,6 + dtemp = dtemp + dabs(dx(i)) + dabs(dx(i + 1)) + dabs(dx(i + 2)) + * + dabs(dx(i + 3)) + dabs(dx(i + 4)) + dabs(dx(i + 5)) + 50 continue + 60 dasum = dtemp + return + end + subroutine daxpy(n,da,dx,incx,dy,incy) +c +c constant times a vector plus a vector. +c uses unrolled loops for increments equal to one. +c jack dongarra, linpack, 3/11/78. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision dx(*),dy(*),da + integer i,incx,incy,ix,iy,m,mp1,n +c + if(n.le.0)return + if (da .eq. 0.0d0) return + if(incx.eq.1.and.incy.eq.1)go to 20 +c +c code for unequal increments or equal increments +c not equal to 1 +c + ix = 1 + iy = 1 + if(incx.lt.0)ix = (-n+1)*incx + 1 + if(incy.lt.0)iy = (-n+1)*incy + 1 + do 10 i = 1,n + dy(iy) = dy(iy) + da*dx(ix) + ix = ix + incx + iy = iy + incy + 10 continue + return +c +c code for both increments equal to 1 +c +c +c clean-up loop +c + 20 m = mod(n,4) + if( m .eq. 0 ) go to 40 + do 30 i = 1,m + dy(i) = dy(i) + da*dx(i) + 30 continue + if( n .lt. 4 ) return + 40 mp1 = m + 1 + do 50 i = mp1,n,4 + dy(i) = dy(i) + da*dx(i) + dy(i + 1) = dy(i + 1) + da*dx(i + 1) + dy(i + 2) = dy(i + 2) + da*dx(i + 2) + dy(i + 3) = dy(i + 3) + da*dx(i + 3) + 50 continue + return + end + subroutine dcopy(n,dx,incx,dy,incy) +c +c copies a vector, x, to a vector, y. +c uses unrolled loops for increments equal to one. +c jack dongarra, linpack, 3/11/78. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision dx(*),dy(*) + integer i,incx,incy,ix,iy,m,mp1,n +c + if(n.le.0)return + if(incx.eq.1.and.incy.eq.1)go to 20 +c +c code for unequal increments or equal increments +c not equal to 1 +c + ix = 1 + iy = 1 + if(incx.lt.0)ix = (-n+1)*incx + 1 + if(incy.lt.0)iy = (-n+1)*incy + 1 + do 10 i = 1,n + dy(iy) = dx(ix) + ix = ix + incx + iy = iy + incy + 10 continue + return +c +c code for both increments equal to 1 +c +c +c clean-up loop +c + 20 m = mod(n,7) + if( m .eq. 0 ) go to 40 + do 30 i = 1,m + dy(i) = dx(i) + 30 continue + if( n .lt. 7 ) return + 40 mp1 = m + 1 + do 50 i = mp1,n,7 + dy(i) = dx(i) + dy(i + 1) = dx(i + 1) + dy(i + 2) = dx(i + 2) + dy(i + 3) = dx(i + 3) + dy(i + 4) = dx(i + 4) + dy(i + 5) = dx(i + 5) + dy(i + 6) = dx(i + 6) + 50 continue + return + end + double precision function ddot(n,dx,incx,dy,incy) +c +c forms the dot product of two vectors. +c uses unrolled loops for increments equal to one. +c jack dongarra, linpack, 3/11/78. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision dx(*),dy(*),dtemp + integer i,incx,incy,ix,iy,m,mp1,n +c + ddot = 0.0d0 + dtemp = 0.0d0 + if(n.le.0)return + if(incx.eq.1.and.incy.eq.1)go to 20 +c +c code for unequal increments or equal increments +c not equal to 1 +c + ix = 1 + iy = 1 + if(incx.lt.0)ix = (-n+1)*incx + 1 + if(incy.lt.0)iy = (-n+1)*incy + 1 + do 10 i = 1,n + dtemp = dtemp + dx(ix)*dy(iy) + ix = ix + incx + iy = iy + incy + 10 continue + ddot = dtemp + return +c +c code for both increments equal to 1 +c +c +c clean-up loop +c + 20 m = mod(n,5) + if( m .eq. 0 ) go to 40 + do 30 i = 1,m + dtemp = dtemp + dx(i)*dy(i) + 30 continue + if( n .lt. 5 ) go to 60 + 40 mp1 = m + 1 + do 50 i = mp1,n,5 + dtemp = dtemp + dx(i)*dy(i) + dx(i + 1)*dy(i + 1) + + * dx(i + 2)*dy(i + 2) + dx(i + 3)*dy(i + 3) + dx(i + 4)*dy(i + 4) + 50 continue + 60 ddot = dtemp + return + end + SUBROUTINE DGECON( NORM, N, A, LDA, ANORM, RCOND, WORK, IWORK, + $ INFO ) +* +* -- LAPACK routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* February 29, 1992 +* +* .. Scalar Arguments .. + CHARACTER NORM + INTEGER INFO, LDA, N + DOUBLE PRECISION ANORM, RCOND +* .. +* .. Array Arguments .. + INTEGER IWORK( * ) + DOUBLE PRECISION A( LDA, * ), WORK( * ) +* .. +* +* Purpose +* ======= +* +* DGECON estimates the reciprocal of the condition number of a general +* real matrix A, in either the 1-norm or the infinity-norm, using +* the LU factorization computed by DGETRF. +* +* An estimate is obtained for norm(inv(A)), and the reciprocal of the +* condition number is computed as +* RCOND = 1 / ( norm(A) * norm(inv(A)) ). +* +* Arguments +* ========= +* +* NORM (input) CHARACTER*1 +* Specifies whether the 1-norm condition number or the +* infinity-norm condition number is required: +* = '1' or 'O': 1-norm; +* = 'I': Infinity-norm. +* +* N (input) INTEGER +* The order of the matrix A. N >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The factors L and U from the factorization A = P*L*U +* as computed by DGETRF. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,N). +* +* ANORM (input) DOUBLE PRECISION +* If NORM = '1' or 'O', the 1-norm of the original matrix A. +* If NORM = 'I', the infinity-norm of the original matrix A. +* +* RCOND (output) DOUBLE PRECISION +* The reciprocal of the condition number of the matrix A, +* computed as RCOND = 1/(norm(A) * norm(inv(A))). +* +* WORK (workspace) DOUBLE PRECISION array, dimension (4*N) +* +* IWORK (workspace) INTEGER array, dimension (N) +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -i, the i-th argument had an illegal value +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL ONENRM + CHARACTER NORMIN + INTEGER IX, KASE, KASE1 + DOUBLE PRECISION AINVNM, SCALE, SL, SMLNUM, SU +* .. +* .. External Functions .. + LOGICAL LSAME + INTEGER IDAMAX + DOUBLE PRECISION DLAMCH + EXTERNAL LSAME, IDAMAX, DLAMCH +* .. +* .. External Subroutines .. + EXTERNAL DLACON, DLATRS, DRSCL, XERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + ONENRM = NORM.EQ.'1' .OR. LSAME( NORM, 'O' ) + IF( .NOT.ONENRM .AND. .NOT.LSAME( NORM, 'I' ) ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -4 + ELSE IF( ANORM.LT.ZERO ) THEN + INFO = -5 + END IF + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'DGECON', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + RCOND = ZERO + IF( N.EQ.0 ) THEN + RCOND = ONE + RETURN + ELSE IF( ANORM.EQ.ZERO ) THEN + RETURN + END IF +* + SMLNUM = DLAMCH( 'Safe minimum' ) +* +* Estimate the norm of inv(A). +* + AINVNM = ZERO + NORMIN = 'N' + IF( ONENRM ) THEN + KASE1 = 1 + ELSE + KASE1 = 2 + END IF + KASE = 0 + 10 CONTINUE + CALL DLACON( N, WORK( N+1 ), WORK, IWORK, AINVNM, KASE ) + IF( KASE.NE.0 ) THEN + IF( KASE.EQ.KASE1 ) THEN +* +* Multiply by inv(L). +* + CALL DLATRS( 'Lower', 'No transpose', 'Unit', NORMIN, N, A, + $ LDA, WORK, SL, WORK( 2*N+1 ), INFO ) +* +* Multiply by inv(U). +* + CALL DLATRS( 'Upper', 'No transpose', 'Non-unit', NORMIN, N, + $ A, LDA, WORK, SU, WORK( 3*N+1 ), INFO ) + ELSE +* +* Multiply by inv(U'). +* + CALL DLATRS( 'Upper', 'Transpose', 'Non-unit', NORMIN, N, A, + $ LDA, WORK, SU, WORK( 3*N+1 ), INFO ) +* +* Multiply by inv(L'). +* + CALL DLATRS( 'Lower', 'Transpose', 'Unit', NORMIN, N, A, + $ LDA, WORK, SL, WORK( 2*N+1 ), INFO ) + END IF +* +* Divide X by 1/(SL*SU) if doing so will not cause overflow. +* + SCALE = SL*SU + NORMIN = 'Y' + IF( SCALE.NE.ONE ) THEN + IX = IDAMAX( N, WORK, 1 ) + IF( SCALE.LT.ABS( WORK( IX ) )*SMLNUM .OR. SCALE.EQ.ZERO ) + $ GO TO 20 + CALL DRSCL( N, SCALE, WORK, 1 ) + END IF + GO TO 10 + END IF +* +* Compute the estimate of the reciprocal condition number. +* + IF( AINVNM.NE.ZERO ) + $ RCOND = ( ONE / AINVNM ) / ANORM +* + 20 CONTINUE + RETURN +* +* End of DGECON +* + END + SUBROUTINE DGEEQU( M, N, A, LDA, R, C, ROWCND, COLCND, AMAX, + $ INFO ) +* +* -- LAPACK routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* March 31, 1993 +* +* .. Scalar Arguments .. + INTEGER INFO, LDA, M, N + DOUBLE PRECISION AMAX, COLCND, ROWCND +* .. +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), C( * ), R( * ) +* .. +* +* Purpose +* ======= +* +* DGEEQU computes row and column scalings intended to equilibrate an +* M-by-N matrix A and reduce its condition number. R returns the row +* scale factors and C the column scale factors, chosen to try to make +* the largest element in each row and column of the matrix B with +* elements B(i,j)=R(i)*A(i,j)*C(j) have absolute value 1. +* +* R(i) and C(j) are restricted to be between SMLNUM = smallest safe +* number and BIGNUM = largest safe number. Use of these scaling +* factors is not guaranteed to reduce the condition number of A but +* works well in practice. +* +* Arguments +* ========= +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The M-by-N matrix whose equilibration factors are +* to be computed. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,M). +* +* R (output) DOUBLE PRECISION array, dimension (M) +* If INFO = 0 or INFO > M, R contains the row scale factors +* for A. +* +* C (output) DOUBLE PRECISION array, dimension (N) +* If INFO = 0, C contains the column scale factors for A. +* +* ROWCND (output) DOUBLE PRECISION +* If INFO = 0 or INFO > M, ROWCND contains the ratio of the +* smallest R(i) to the largest R(i). If ROWCND >= 0.1 and +* AMAX is neither too large nor too small, it is not worth +* scaling by R. +* +* COLCND (output) DOUBLE PRECISION +* If INFO = 0, COLCND contains the ratio of the smallest +* C(i) to the largest C(i). If COLCND >= 0.1, it is not +* worth scaling by C. +* +* AMAX (output) DOUBLE PRECISION +* Absolute value of largest matrix element. If AMAX is very +* close to overflow or very close to underflow, the matrix +* should be scaled. +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -i, the i-th argument had an illegal value +* > 0: if INFO = i, and i is +* <= M: the i-th row of A is exactly zero +* > M: the (i-M)-th column of A is exactly zero +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER I, J + DOUBLE PRECISION BIGNUM, RCMAX, RCMIN, SMLNUM +* .. +* .. External Functions .. + DOUBLE PRECISION DLAMCH + EXTERNAL DLAMCH +* .. +* .. External Subroutines .. + EXTERNAL XERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX, MIN +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + IF( M.LT.0 ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( LDA.LT.MAX( 1, M ) ) THEN + INFO = -4 + END IF + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'DGEEQU', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( M.EQ.0 .OR. N.EQ.0 ) THEN + ROWCND = ONE + COLCND = ONE + AMAX = ZERO + RETURN + END IF +* +* Get machine constants. +* + SMLNUM = DLAMCH( 'S' ) + BIGNUM = ONE / SMLNUM +* +* Compute row scale factors. +* + DO 10 I = 1, M + R( I ) = ZERO + 10 CONTINUE +* +* Find the maximum element in each row. +* + DO 30 J = 1, N + DO 20 I = 1, M + R( I ) = MAX( R( I ), ABS( A( I, J ) ) ) + 20 CONTINUE + 30 CONTINUE +* +* Find the maximum and minimum scale factors. +* + RCMIN = BIGNUM + RCMAX = ZERO + DO 40 I = 1, M + RCMAX = MAX( RCMAX, R( I ) ) + RCMIN = MIN( RCMIN, R( I ) ) + 40 CONTINUE + AMAX = RCMAX +* + IF( RCMIN.EQ.ZERO ) THEN +* +* Find the first zero scale factor and return an error code. +* + DO 50 I = 1, M + IF( R( I ).EQ.ZERO ) THEN + INFO = I + RETURN + END IF + 50 CONTINUE + ELSE +* +* Invert the scale factors. +* + DO 60 I = 1, M + R( I ) = ONE / MIN( MAX( R( I ), SMLNUM ), BIGNUM ) + 60 CONTINUE +* +* Compute ROWCND = min(R(I)) / max(R(I)) +* + ROWCND = MAX( RCMIN, SMLNUM ) / MIN( RCMAX, BIGNUM ) + END IF +* +* Compute column scale factors +* + DO 70 J = 1, N + C( J ) = ZERO + 70 CONTINUE +* +* Find the maximum element in each column, +* assuming the row scaling computed above. +* + DO 90 J = 1, N + DO 80 I = 1, M + C( J ) = MAX( C( J ), ABS( A( I, J ) )*R( I ) ) + 80 CONTINUE + 90 CONTINUE +* +* Find the maximum and minimum scale factors. +* + RCMIN = BIGNUM + RCMAX = ZERO + DO 100 J = 1, N + RCMIN = MIN( RCMIN, C( J ) ) + RCMAX = MAX( RCMAX, C( J ) ) + 100 CONTINUE +* + IF( RCMIN.EQ.ZERO ) THEN +* +* Find the first zero scale factor and return an error code. +* + DO 110 J = 1, N + IF( C( J ).EQ.ZERO ) THEN + INFO = M + J + RETURN + END IF + 110 CONTINUE + ELSE +* +* Invert the scale factors. +* + DO 120 J = 1, N + C( J ) = ONE / MIN( MAX( C( J ), SMLNUM ), BIGNUM ) + 120 CONTINUE +* +* Compute COLCND = min(C(J)) / max(C(J)) +* + COLCND = MAX( RCMIN, SMLNUM ) / MIN( RCMAX, BIGNUM ) + END IF +* + RETURN +* +* End of DGEEQU +* + END + SUBROUTINE DGEMM ( TRANSA, TRANSB, M, N, K, ALPHA, A, LDA, B, LDB, + $ BETA, C, LDC ) +* .. Scalar Arguments .. + CHARACTER*1 TRANSA, TRANSB + INTEGER M, N, K, LDA, LDB, LDC + DOUBLE PRECISION ALPHA, BETA +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), B( LDB, * ), C( LDC, * ) +* .. +* +* Purpose +* ======= +* +* DGEMM performs one of the matrix-matrix operations +* +* C := alpha*op( A )*op( B ) + beta*C, +* +* where op( X ) is one of +* +* op( X ) = X or op( X ) = X', +* +* alpha and beta are scalars, and A, B and C are matrices, with op( A ) +* an m by k matrix, op( B ) a k by n matrix and C an m by n matrix. +* +* Parameters +* ========== +* +* TRANSA - CHARACTER*1. +* On entry, TRANSA specifies the form of op( A ) to be used in +* the matrix multiplication as follows: +* +* TRANSA = 'N' or 'n', op( A ) = A. +* +* TRANSA = 'T' or 't', op( A ) = A'. +* +* TRANSA = 'C' or 'c', op( A ) = A'. +* +* Unchanged on exit. +* +* TRANSB - CHARACTER*1. +* On entry, TRANSB specifies the form of op( B ) to be used in +* the matrix multiplication as follows: +* +* TRANSB = 'N' or 'n', op( B ) = B. +* +* TRANSB = 'T' or 't', op( B ) = B'. +* +* TRANSB = 'C' or 'c', op( B ) = B'. +* +* Unchanged on exit. +* +* M - INTEGER. +* On entry, M specifies the number of rows of the matrix +* op( A ) and of the matrix C. M must be at least zero. +* Unchanged on exit. +* +* N - INTEGER. +* On entry, N specifies the number of columns of the matrix +* op( B ) and the number of columns of the matrix C. N must be +* at least zero. +* Unchanged on exit. +* +* K - INTEGER. +* On entry, K specifies the number of columns of the matrix +* op( A ) and the number of rows of the matrix op( B ). K must +* be at least zero. +* Unchanged on exit. +* +* ALPHA - DOUBLE PRECISION. +* On entry, ALPHA specifies the scalar alpha. +* Unchanged on exit. +* +* A - DOUBLE PRECISION array of DIMENSION ( LDA, ka ), where ka is +* k when TRANSA = 'N' or 'n', and is m otherwise. +* Before entry with TRANSA = 'N' or 'n', the leading m by k +* part of the array A must contain the matrix A, otherwise +* the leading k by m part of the array A must contain the +* matrix A. +* Unchanged on exit. +* +* LDA - INTEGER. +* On entry, LDA specifies the first dimension of A as declared +* in the calling (sub) program. When TRANSA = 'N' or 'n' then +* LDA must be at least max( 1, m ), otherwise LDA must be at +* least max( 1, k ). +* Unchanged on exit. +* +* B - DOUBLE PRECISION array of DIMENSION ( LDB, kb ), where kb is +* n when TRANSB = 'N' or 'n', and is k otherwise. +* Before entry with TRANSB = 'N' or 'n', the leading k by n +* part of the array B must contain the matrix B, otherwise +* the leading n by k part of the array B must contain the +* matrix B. +* Unchanged on exit. +* +* LDB - INTEGER. +* On entry, LDB specifies the first dimension of B as declared +* in the calling (sub) program. When TRANSB = 'N' or 'n' then +* LDB must be at least max( 1, k ), otherwise LDB must be at +* least max( 1, n ). +* Unchanged on exit. +* +* BETA - DOUBLE PRECISION. +* On entry, BETA specifies the scalar beta. When BETA is +* supplied as zero then C need not be set on input. +* Unchanged on exit. +* +* C - DOUBLE PRECISION array of DIMENSION ( LDC, n ). +* Before entry, the leading m by n part of the array C must +* contain the matrix C, except when beta is zero, in which +* case C need not be set on entry. +* On exit, the array C is overwritten by the m by n matrix +* ( alpha*op( A )*op( B ) + beta*C ). +* +* LDC - INTEGER. +* On entry, LDC specifies the first dimension of C as declared +* in the calling (sub) program. LDC must be at least +* max( 1, m ). +* Unchanged on exit. +* +* +* Level 3 Blas routine. +* +* -- Written on 8-February-1989. +* Jack Dongarra, Argonne National Laboratory. +* Iain Duff, AERE Harwell. +* Jeremy Du Croz, Numerical Algorithms Group Ltd. +* Sven Hammarling, Numerical Algorithms Group Ltd. +* +* +* .. External Functions .. + LOGICAL LSAME + EXTERNAL LSAME +* .. External Subroutines .. + EXTERNAL XERBLA +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. Local Scalars .. + LOGICAL NOTA, NOTB + INTEGER I, INFO, J, L, NCOLA, NROWA, NROWB + DOUBLE PRECISION TEMP +* .. Parameters .. + DOUBLE PRECISION ONE , ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Executable Statements .. +* +* Set NOTA and NOTB as true if A and B respectively are not +* transposed and set NROWA, NCOLA and NROWB as the number of rows +* and columns of A and the number of rows of B respectively. +* + NOTA = LSAME( TRANSA, 'N' ) + NOTB = LSAME( TRANSB, 'N' ) + IF( NOTA )THEN + NROWA = M + NCOLA = K + ELSE + NROWA = K + NCOLA = M + END IF + IF( NOTB )THEN + NROWB = K + ELSE + NROWB = N + END IF +* +* Test the input parameters. +* + INFO = 0 + IF( ( .NOT.NOTA ).AND. + $ ( .NOT.LSAME( TRANSA, 'C' ) ).AND. + $ ( .NOT.LSAME( TRANSA, 'T' ) ) )THEN + INFO = 1 + ELSE IF( ( .NOT.NOTB ).AND. + $ ( .NOT.LSAME( TRANSB, 'C' ) ).AND. + $ ( .NOT.LSAME( TRANSB, 'T' ) ) )THEN + INFO = 2 + ELSE IF( M .LT.0 )THEN + INFO = 3 + ELSE IF( N .LT.0 )THEN + INFO = 4 + ELSE IF( K .LT.0 )THEN + INFO = 5 + ELSE IF( LDA.LT.MAX( 1, NROWA ) )THEN + INFO = 8 + ELSE IF( LDB.LT.MAX( 1, NROWB ) )THEN + INFO = 10 + ELSE IF( LDC.LT.MAX( 1, M ) )THEN + INFO = 13 + END IF + IF( INFO.NE.0 )THEN + CALL XERBLA( 'DGEMM ', INFO ) + RETURN + END IF +* +* Quick return if possible. +* + IF( ( M.EQ.0 ).OR.( N.EQ.0 ).OR. + $ ( ( ( ALPHA.EQ.ZERO ).OR.( K.EQ.0 ) ).AND.( BETA.EQ.ONE ) ) ) + $ RETURN +* +* And if alpha.eq.zero. +* + IF( ALPHA.EQ.ZERO )THEN + IF( BETA.EQ.ZERO )THEN + DO 20, J = 1, N + DO 10, I = 1, M + C( I, J ) = ZERO + 10 CONTINUE + 20 CONTINUE + ELSE + DO 40, J = 1, N + DO 30, I = 1, M + C( I, J ) = BETA*C( I, J ) + 30 CONTINUE + 40 CONTINUE + END IF + RETURN + END IF +* +* Start the operations. +* + IF( NOTB )THEN + IF( NOTA )THEN +* +* Form C := alpha*A*B + beta*C. +* + DO 90, J = 1, N + IF( BETA.EQ.ZERO )THEN + DO 50, I = 1, M + C( I, J ) = ZERO + 50 CONTINUE + ELSE IF( BETA.NE.ONE )THEN + DO 60, I = 1, M + C( I, J ) = BETA*C( I, J ) + 60 CONTINUE + END IF + DO 80, L = 1, K + IF( B( L, J ).NE.ZERO )THEN + TEMP = ALPHA*B( L, J ) + DO 70, I = 1, M + C( I, J ) = C( I, J ) + TEMP*A( I, L ) + 70 CONTINUE + END IF + 80 CONTINUE + 90 CONTINUE + ELSE +* +* Form C := alpha*A'*B + beta*C +* + DO 120, J = 1, N + DO 110, I = 1, M + TEMP = ZERO + DO 100, L = 1, K + TEMP = TEMP + A( L, I )*B( L, J ) + 100 CONTINUE + IF( BETA.EQ.ZERO )THEN + C( I, J ) = ALPHA*TEMP + ELSE + C( I, J ) = ALPHA*TEMP + BETA*C( I, J ) + END IF + 110 CONTINUE + 120 CONTINUE + END IF + ELSE + IF( NOTA )THEN +* +* Form C := alpha*A*B' + beta*C +* + DO 170, J = 1, N + IF( BETA.EQ.ZERO )THEN + DO 130, I = 1, M + C( I, J ) = ZERO + 130 CONTINUE + ELSE IF( BETA.NE.ONE )THEN + DO 140, I = 1, M + C( I, J ) = BETA*C( I, J ) + 140 CONTINUE + END IF + DO 160, L = 1, K + IF( B( J, L ).NE.ZERO )THEN + TEMP = ALPHA*B( J, L ) + DO 150, I = 1, M + C( I, J ) = C( I, J ) + TEMP*A( I, L ) + 150 CONTINUE + END IF + 160 CONTINUE + 170 CONTINUE + ELSE +* +* Form C := alpha*A'*B' + beta*C +* + DO 200, J = 1, N + DO 190, I = 1, M + TEMP = ZERO + DO 180, L = 1, K + TEMP = TEMP + A( L, I )*B( J, L ) + 180 CONTINUE + IF( BETA.EQ.ZERO )THEN + C( I, J ) = ALPHA*TEMP + ELSE + C( I, J ) = ALPHA*TEMP + BETA*C( I, J ) + END IF + 190 CONTINUE + 200 CONTINUE + END IF + END IF +* + RETURN +* +* End of DGEMM . +* + END + SUBROUTINE DGEMV ( TRANS, M, N, ALPHA, A, LDA, X, INCX, + $ BETA, Y, INCY ) +* .. Scalar Arguments .. + DOUBLE PRECISION ALPHA, BETA + INTEGER INCX, INCY, LDA, M, N + CHARACTER*1 TRANS +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), X( * ), Y( * ) +* .. +* +* Purpose +* ======= +* +* DGEMV performs one of the matrix-vector operations +* +* y := alpha*A*x + beta*y, or y := alpha*A'*x + beta*y, +* +* where alpha and beta are scalars, x and y are vectors and A is an +* m by n matrix. +* +* Parameters +* ========== +* +* TRANS - CHARACTER*1. +* On entry, TRANS specifies the operation to be performed as +* follows: +* +* TRANS = 'N' or 'n' y := alpha*A*x + beta*y. +* +* TRANS = 'T' or 't' y := alpha*A'*x + beta*y. +* +* TRANS = 'C' or 'c' y := alpha*A'*x + beta*y. +* +* Unchanged on exit. +* +* M - INTEGER. +* On entry, M specifies the number of rows of the matrix A. +* M must be at least zero. +* Unchanged on exit. +* +* N - INTEGER. +* On entry, N specifies the number of columns of the matrix A. +* N must be at least zero. +* Unchanged on exit. +* +* ALPHA - DOUBLE PRECISION. +* On entry, ALPHA specifies the scalar alpha. +* Unchanged on exit. +* +* A - DOUBLE PRECISION array of DIMENSION ( LDA, n ). +* Before entry, the leading m by n part of the array A must +* contain the matrix of coefficients. +* Unchanged on exit. +* +* LDA - INTEGER. +* On entry, LDA specifies the first dimension of A as declared +* in the calling (sub) program. LDA must be at least +* max( 1, m ). +* Unchanged on exit. +* +* X - DOUBLE PRECISION array of DIMENSION at least +* ( 1 + ( n - 1 )*abs( INCX ) ) when TRANS = 'N' or 'n' +* and at least +* ( 1 + ( m - 1 )*abs( INCX ) ) otherwise. +* Before entry, the incremented array X must contain the +* vector x. +* Unchanged on exit. +* +* INCX - INTEGER. +* On entry, INCX specifies the increment for the elements of +* X. INCX must not be zero. +* Unchanged on exit. +* +* BETA - DOUBLE PRECISION. +* On entry, BETA specifies the scalar beta. When BETA is +* supplied as zero then Y need not be set on input. +* Unchanged on exit. +* +* Y - DOUBLE PRECISION array of DIMENSION at least +* ( 1 + ( m - 1 )*abs( INCY ) ) when TRANS = 'N' or 'n' +* and at least +* ( 1 + ( n - 1 )*abs( INCY ) ) otherwise. +* Before entry with BETA non-zero, the incremented array Y +* must contain the vector y. On exit, Y is overwritten by the +* updated vector y. +* +* INCY - INTEGER. +* On entry, INCY specifies the increment for the elements of +* Y. INCY must not be zero. +* Unchanged on exit. +* +* +* Level 2 Blas routine. +* +* -- Written on 22-October-1986. +* Jack Dongarra, Argonne National Lab. +* Jeremy Du Croz, Nag Central Office. +* Sven Hammarling, Nag Central Office. +* Richard Hanson, Sandia National Labs. +* +* +* .. Parameters .. + DOUBLE PRECISION ONE , ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. Local Scalars .. + DOUBLE PRECISION TEMP + INTEGER I, INFO, IX, IY, J, JX, JY, KX, KY, LENX, LENY +* .. External Functions .. + LOGICAL LSAME + EXTERNAL LSAME +* .. External Subroutines .. + EXTERNAL XERBLA +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + IF ( .NOT.LSAME( TRANS, 'N' ).AND. + $ .NOT.LSAME( TRANS, 'T' ).AND. + $ .NOT.LSAME( TRANS, 'C' ) )THEN + INFO = 1 + ELSE IF( M.LT.0 )THEN + INFO = 2 + ELSE IF( N.LT.0 )THEN + INFO = 3 + ELSE IF( LDA.LT.MAX( 1, M ) )THEN + INFO = 6 + ELSE IF( INCX.EQ.0 )THEN + INFO = 8 + ELSE IF( INCY.EQ.0 )THEN + INFO = 11 + END IF + IF( INFO.NE.0 )THEN + CALL XERBLA( 'DGEMV ', INFO ) + RETURN + END IF +* +* Quick return if possible. +* + IF( ( M.EQ.0 ).OR.( N.EQ.0 ).OR. + $ ( ( ALPHA.EQ.ZERO ).AND.( BETA.EQ.ONE ) ) ) + $ RETURN +* +* Set LENX and LENY, the lengths of the vectors x and y, and set +* up the start points in X and Y. +* + IF( LSAME( TRANS, 'N' ) )THEN + LENX = N + LENY = M + ELSE + LENX = M + LENY = N + END IF + IF( INCX.GT.0 )THEN + KX = 1 + ELSE + KX = 1 - ( LENX - 1 )*INCX + END IF + IF( INCY.GT.0 )THEN + KY = 1 + ELSE + KY = 1 - ( LENY - 1 )*INCY + END IF +* +* Start the operations. In this version the elements of A are +* accessed sequentially with one pass through A. +* +* First form y := beta*y. +* + IF( BETA.NE.ONE )THEN + IF( INCY.EQ.1 )THEN + IF( BETA.EQ.ZERO )THEN + DO 10, I = 1, LENY + Y( I ) = ZERO + 10 CONTINUE + ELSE + DO 20, I = 1, LENY + Y( I ) = BETA*Y( I ) + 20 CONTINUE + END IF + ELSE + IY = KY + IF( BETA.EQ.ZERO )THEN + DO 30, I = 1, LENY + Y( IY ) = ZERO + IY = IY + INCY + 30 CONTINUE + ELSE + DO 40, I = 1, LENY + Y( IY ) = BETA*Y( IY ) + IY = IY + INCY + 40 CONTINUE + END IF + END IF + END IF + IF( ALPHA.EQ.ZERO ) + $ RETURN + IF( LSAME( TRANS, 'N' ) )THEN +* +* Form y := alpha*A*x + y. +* + JX = KX + IF( INCY.EQ.1 )THEN + DO 60, J = 1, N + IF( X( JX ).NE.ZERO )THEN + TEMP = ALPHA*X( JX ) + DO 50, I = 1, M + Y( I ) = Y( I ) + TEMP*A( I, J ) + 50 CONTINUE + END IF + JX = JX + INCX + 60 CONTINUE + ELSE + DO 80, J = 1, N + IF( X( JX ).NE.ZERO )THEN + TEMP = ALPHA*X( JX ) + IY = KY + DO 70, I = 1, M + Y( IY ) = Y( IY ) + TEMP*A( I, J ) + IY = IY + INCY + 70 CONTINUE + END IF + JX = JX + INCX + 80 CONTINUE + END IF + ELSE +* +* Form y := alpha*A'*x + y. +* + JY = KY + IF( INCX.EQ.1 )THEN + DO 100, J = 1, N + TEMP = ZERO + DO 90, I = 1, M + TEMP = TEMP + A( I, J )*X( I ) + 90 CONTINUE + Y( JY ) = Y( JY ) + ALPHA*TEMP + JY = JY + INCY + 100 CONTINUE + ELSE + DO 120, J = 1, N + TEMP = ZERO + IX = KX + DO 110, I = 1, M + TEMP = TEMP + A( I, J )*X( IX ) + IX = IX + INCX + 110 CONTINUE + Y( JY ) = Y( JY ) + ALPHA*TEMP + JY = JY + INCY + 120 CONTINUE + END IF + END IF +* + RETURN +* +* End of DGEMV . +* + END + SUBROUTINE DGER ( M, N, ALPHA, X, INCX, Y, INCY, A, LDA ) +* .. Scalar Arguments .. + DOUBLE PRECISION ALPHA + INTEGER INCX, INCY, LDA, M, N +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), X( * ), Y( * ) +* .. +* +* Purpose +* ======= +* +* DGER performs the rank 1 operation +* +* A := alpha*x*y' + A, +* +* where alpha is a scalar, x is an m element vector, y is an n element +* vector and A is an m by n matrix. +* +* Parameters +* ========== +* +* M - INTEGER. +* On entry, M specifies the number of rows of the matrix A. +* M must be at least zero. +* Unchanged on exit. +* +* N - INTEGER. +* On entry, N specifies the number of columns of the matrix A. +* N must be at least zero. +* Unchanged on exit. +* +* ALPHA - DOUBLE PRECISION. +* On entry, ALPHA specifies the scalar alpha. +* Unchanged on exit. +* +* X - DOUBLE PRECISION array of dimension at least +* ( 1 + ( m - 1 )*abs( INCX ) ). +* Before entry, the incremented array X must contain the m +* element vector x. +* Unchanged on exit. +* +* INCX - INTEGER. +* On entry, INCX specifies the increment for the elements of +* X. INCX must not be zero. +* Unchanged on exit. +* +* Y - DOUBLE PRECISION array of dimension at least +* ( 1 + ( n - 1 )*abs( INCY ) ). +* Before entry, the incremented array Y must contain the n +* element vector y. +* Unchanged on exit. +* +* INCY - INTEGER. +* On entry, INCY specifies the increment for the elements of +* Y. INCY must not be zero. +* Unchanged on exit. +* +* A - DOUBLE PRECISION array of DIMENSION ( LDA, n ). +* Before entry, the leading m by n part of the array A must +* contain the matrix of coefficients. On exit, A is +* overwritten by the updated matrix. +* +* LDA - INTEGER. +* On entry, LDA specifies the first dimension of A as declared +* in the calling (sub) program. LDA must be at least +* max( 1, m ). +* Unchanged on exit. +* +* +* Level 2 Blas routine. +* +* -- Written on 22-October-1986. +* Jack Dongarra, Argonne National Lab. +* Jeremy Du Croz, Nag Central Office. +* Sven Hammarling, Nag Central Office. +* Richard Hanson, Sandia National Labs. +* +* +* .. Parameters .. + DOUBLE PRECISION ZERO + PARAMETER ( ZERO = 0.0D+0 ) +* .. Local Scalars .. + DOUBLE PRECISION TEMP + INTEGER I, INFO, IX, J, JY, KX +* .. External Subroutines .. + EXTERNAL XERBLA +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + IF ( M.LT.0 )THEN + INFO = 1 + ELSE IF( N.LT.0 )THEN + INFO = 2 + ELSE IF( INCX.EQ.0 )THEN + INFO = 5 + ELSE IF( INCY.EQ.0 )THEN + INFO = 7 + ELSE IF( LDA.LT.MAX( 1, M ) )THEN + INFO = 9 + END IF + IF( INFO.NE.0 )THEN + CALL XERBLA( 'DGER ', INFO ) + RETURN + END IF +* +* Quick return if possible. +* + IF( ( M.EQ.0 ).OR.( N.EQ.0 ).OR.( ALPHA.EQ.ZERO ) ) + $ RETURN +* +* Start the operations. In this version the elements of A are +* accessed sequentially with one pass through A. +* + IF( INCY.GT.0 )THEN + JY = 1 + ELSE + JY = 1 - ( N - 1 )*INCY + END IF + IF( INCX.EQ.1 )THEN + DO 20, J = 1, N + IF( Y( JY ).NE.ZERO )THEN + TEMP = ALPHA*Y( JY ) + DO 10, I = 1, M + A( I, J ) = A( I, J ) + X( I )*TEMP + 10 CONTINUE + END IF + JY = JY + INCY + 20 CONTINUE + ELSE + IF( INCX.GT.0 )THEN + KX = 1 + ELSE + KX = 1 - ( M - 1 )*INCX + END IF + DO 40, J = 1, N + IF( Y( JY ).NE.ZERO )THEN + TEMP = ALPHA*Y( JY ) + IX = KX + DO 30, I = 1, M + A( I, J ) = A( I, J ) + X( IX )*TEMP + IX = IX + INCX + 30 CONTINUE + END IF + JY = JY + INCY + 40 CONTINUE + END IF +* + RETURN +* +* End of DGER . +* + END + SUBROUTINE DGERFS( TRANS, N, NRHS, A, LDA, AF, LDAF, IPIV, B, LDB, + $ X, LDX, FERR, BERR, WORK, IWORK, INFO ) +* +* -- LAPACK routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* September 30, 1994 +* +* .. Scalar Arguments .. + CHARACTER TRANS + INTEGER INFO, LDA, LDAF, LDB, LDX, N, NRHS +* .. +* .. Array Arguments .. + INTEGER IPIV( * ), IWORK( * ) + DOUBLE PRECISION A( LDA, * ), AF( LDAF, * ), B( LDB, * ), + $ BERR( * ), FERR( * ), WORK( * ), X( LDX, * ) +* .. +* +* Purpose +* ======= +* +* DGERFS improves the computed solution to a system of linear +* equations and provides error bounds and backward error estimates for +* the solution. +* +* Arguments +* ========= +* +* TRANS (input) CHARACTER*1 +* Specifies the form of the system of equations: +* = 'N': A * X = B (No transpose) +* = 'T': A**T * X = B (Transpose) +* = 'C': A**H * X = B (Conjugate transpose = Transpose) +* +* N (input) INTEGER +* The order of the matrix A. N >= 0. +* +* NRHS (input) INTEGER +* The number of right hand sides, i.e., the number of columns +* of the matrices B and X. NRHS >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The original N-by-N matrix A. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,N). +* +* AF (input) DOUBLE PRECISION array, dimension (LDAF,N) +* The factors L and U from the factorization A = P*L*U +* as computed by DGETRF. +* +* LDAF (input) INTEGER +* The leading dimension of the array AF. LDAF >= max(1,N). +* +* IPIV (input) INTEGER array, dimension (N) +* The pivot indices from DGETRF; for 1<=i<=N, row i of the +* matrix was interchanged with row IPIV(i). +* +* B (input) DOUBLE PRECISION array, dimension (LDB,NRHS) +* The right hand side matrix B. +* +* LDB (input) INTEGER +* The leading dimension of the array B. LDB >= max(1,N). +* +* X (input/output) DOUBLE PRECISION array, dimension (LDX,NRHS) +* On entry, the solution matrix X, as computed by DGETRS. +* On exit, the improved solution matrix X. +* +* LDX (input) INTEGER +* The leading dimension of the array X. LDX >= max(1,N). +* +* FERR (output) DOUBLE PRECISION array, dimension (NRHS) +* The estimated forward error bound for each solution vector +* X(j) (the j-th column of the solution matrix X). +* If XTRUE is the true solution corresponding to X(j), FERR(j) +* is an estimated upper bound for the magnitude of the largest +* element in (X(j) - XTRUE) divided by the magnitude of the +* largest element in X(j). The estimate is as reliable as +* the estimate for RCOND, and is almost always a slight +* overestimate of the true error. +* +* BERR (output) DOUBLE PRECISION array, dimension (NRHS) +* The componentwise relative backward error of each solution +* vector X(j) (i.e., the smallest relative change in +* any element of A or B that makes X(j) an exact solution). +* +* WORK (workspace) DOUBLE PRECISION array, dimension (3*N) +* +* IWORK (workspace) INTEGER array, dimension (N) +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -i, the i-th argument had an illegal value +* +* Internal Parameters +* =================== +* +* ITMAX is the maximum number of steps of iterative refinement. +* +* ===================================================================== +* +* .. Parameters .. + INTEGER ITMAX + PARAMETER ( ITMAX = 5 ) + DOUBLE PRECISION ZERO + PARAMETER ( ZERO = 0.0D+0 ) + DOUBLE PRECISION ONE + PARAMETER ( ONE = 1.0D+0 ) + DOUBLE PRECISION TWO + PARAMETER ( TWO = 2.0D+0 ) + DOUBLE PRECISION THREE + PARAMETER ( THREE = 3.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL NOTRAN + CHARACTER TRANST + INTEGER COUNT, I, J, K, KASE, NZ + DOUBLE PRECISION EPS, LSTRES, S, SAFE1, SAFE2, SAFMIN, XK +* .. +* .. External Subroutines .. + EXTERNAL DAXPY, DCOPY, DGEMV, DGETRS, DLACON, XERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX +* .. +* .. External Functions .. + LOGICAL LSAME + DOUBLE PRECISION DLAMCH + EXTERNAL LSAME, DLAMCH +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + NOTRAN = LSAME( TRANS, 'N' ) + IF( .NOT.NOTRAN .AND. .NOT.LSAME( TRANS, 'T' ) .AND. .NOT. + $ LSAME( TRANS, 'C' ) ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( NRHS.LT.0 ) THEN + INFO = -3 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -5 + ELSE IF( LDAF.LT.MAX( 1, N ) ) THEN + INFO = -7 + ELSE IF( LDB.LT.MAX( 1, N ) ) THEN + INFO = -10 + ELSE IF( LDX.LT.MAX( 1, N ) ) THEN + INFO = -12 + END IF + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'DGERFS', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( N.EQ.0 .OR. NRHS.EQ.0 ) THEN + DO 10 J = 1, NRHS + FERR( J ) = ZERO + BERR( J ) = ZERO + 10 CONTINUE + RETURN + END IF +* + IF( NOTRAN ) THEN + TRANST = 'T' + ELSE + TRANST = 'N' + END IF +* +* NZ = maximum number of nonzero elements in each row of A, plus 1 +* + NZ = N + 1 + EPS = DLAMCH( 'Epsilon' ) + SAFMIN = DLAMCH( 'Safe minimum' ) + SAFE1 = NZ*SAFMIN + SAFE2 = SAFE1 / EPS +* +* Do for each right hand side +* + DO 140 J = 1, NRHS +* + COUNT = 1 + LSTRES = THREE + 20 CONTINUE +* +* Loop until stopping criterion is satisfied. +* +* Compute residual R = B - op(A) * X, +* where op(A) = A, A**T, or A**H, depending on TRANS. +* + CALL DCOPY( N, B( 1, J ), 1, WORK( N+1 ), 1 ) + CALL DGEMV( TRANS, N, N, -ONE, A, LDA, X( 1, J ), 1, ONE, + $ WORK( N+1 ), 1 ) +* +* Compute componentwise relative backward error from formula +* +* max(i) ( abs(R(i)) / ( abs(op(A))*abs(X) + abs(B) )(i) ) +* +* where abs(Z) is the componentwise absolute value of the matrix +* or vector Z. If the i-th component of the denominator is less +* than SAFE2, then SAFE1 is added to the i-th components of the +* numerator and denominator before dividing. +* + DO 30 I = 1, N + WORK( I ) = ABS( B( I, J ) ) + 30 CONTINUE +* +* Compute abs(op(A))*abs(X) + abs(B). +* + IF( NOTRAN ) THEN + DO 50 K = 1, N + XK = ABS( X( K, J ) ) + DO 40 I = 1, N + WORK( I ) = WORK( I ) + ABS( A( I, K ) )*XK + 40 CONTINUE + 50 CONTINUE + ELSE + DO 70 K = 1, N + S = ZERO + DO 60 I = 1, N + S = S + ABS( A( I, K ) )*ABS( X( I, J ) ) + 60 CONTINUE + WORK( K ) = WORK( K ) + S + 70 CONTINUE + END IF + S = ZERO + DO 80 I = 1, N + IF( WORK( I ).GT.SAFE2 ) THEN + S = MAX( S, ABS( WORK( N+I ) ) / WORK( I ) ) + ELSE + S = MAX( S, ( ABS( WORK( N+I ) )+SAFE1 ) / + $ ( WORK( I )+SAFE1 ) ) + END IF + 80 CONTINUE + BERR( J ) = S +* +* Test stopping criterion. Continue iterating if +* 1) The residual BERR(J) is larger than machine epsilon, and +* 2) BERR(J) decreased by at least a factor of 2 during the +* last iteration, and +* 3) At most ITMAX iterations tried. +* + IF( BERR( J ).GT.EPS .AND. TWO*BERR( J ).LE.LSTRES .AND. + $ COUNT.LE.ITMAX ) THEN +* +* Update solution and try again. +* + CALL DGETRS( TRANS, N, 1, AF, LDAF, IPIV, WORK( N+1 ), N, + $ INFO ) + CALL DAXPY( N, ONE, WORK( N+1 ), 1, X( 1, J ), 1 ) + LSTRES = BERR( J ) + COUNT = COUNT + 1 + GO TO 20 + END IF +* +* Bound error from formula +* +* norm(X - XTRUE) / norm(X) .le. FERR = +* norm( abs(inv(op(A)))* +* ( abs(R) + NZ*EPS*( abs(op(A))*abs(X)+abs(B) ))) / norm(X) +* +* where +* norm(Z) is the magnitude of the largest component of Z +* inv(op(A)) is the inverse of op(A) +* abs(Z) is the componentwise absolute value of the matrix or +* vector Z +* NZ is the maximum number of nonzeros in any row of A, plus 1 +* EPS is machine epsilon +* +* The i-th component of abs(R)+NZ*EPS*(abs(op(A))*abs(X)+abs(B)) +* is incremented by SAFE1 if the i-th component of +* abs(op(A))*abs(X) + abs(B) is less than SAFE2. +* +* Use DLACON to estimate the infinity-norm of the matrix +* inv(op(A)) * diag(W), +* where W = abs(R) + NZ*EPS*( abs(op(A))*abs(X)+abs(B) ))) +* + DO 90 I = 1, N + IF( WORK( I ).GT.SAFE2 ) THEN + WORK( I ) = ABS( WORK( N+I ) ) + NZ*EPS*WORK( I ) + ELSE + WORK( I ) = ABS( WORK( N+I ) ) + NZ*EPS*WORK( I ) + SAFE1 + END IF + 90 CONTINUE +* + KASE = 0 + 100 CONTINUE + CALL DLACON( N, WORK( 2*N+1 ), WORK( N+1 ), IWORK, FERR( J ), + $ KASE ) + IF( KASE.NE.0 ) THEN + IF( KASE.EQ.1 ) THEN +* +* Multiply by diag(W)*inv(op(A)**T). +* + CALL DGETRS( TRANST, N, 1, AF, LDAF, IPIV, WORK( N+1 ), + $ N, INFO ) + DO 110 I = 1, N + WORK( N+I ) = WORK( I )*WORK( N+I ) + 110 CONTINUE + ELSE +* +* Multiply by inv(op(A))*diag(W). +* + DO 120 I = 1, N + WORK( N+I ) = WORK( I )*WORK( N+I ) + 120 CONTINUE + CALL DGETRS( TRANS, N, 1, AF, LDAF, IPIV, WORK( N+1 ), N, + $ INFO ) + END IF + GO TO 100 + END IF +* +* Normalize error. +* + LSTRES = ZERO + DO 130 I = 1, N + LSTRES = MAX( LSTRES, ABS( X( I, J ) ) ) + 130 CONTINUE + IF( LSTRES.NE.ZERO ) + $ FERR( J ) = FERR( J ) / LSTRES +* + 140 CONTINUE +* + RETURN +* +* End of DGERFS +* + END + SUBROUTINE DGESVX( FACT, TRANS, N, NRHS, A, LDA, AF, LDAF, IPIV, + $ EQUED, R, C, B, LDB, X, LDX, RCOND, FERR, BERR, + $ WORK, IWORK, INFO ) +* +* -- LAPACK driver routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1999 +* +* .. Scalar Arguments .. + CHARACTER EQUED, FACT, TRANS + INTEGER INFO, LDA, LDAF, LDB, LDX, N, NRHS + DOUBLE PRECISION RCOND +* .. +* .. Array Arguments .. + INTEGER IPIV( * ), IWORK( * ) + DOUBLE PRECISION A( LDA, * ), AF( LDAF, * ), B( LDB, * ), + $ BERR( * ), C( * ), FERR( * ), R( * ), + $ WORK( * ), X( LDX, * ) +* .. +* +* Purpose +* ======= +* +* DGESVX uses the LU factorization to compute the solution to a real +* system of linear equations +* A * X = B, +* where A is an N-by-N matrix and X and B are N-by-NRHS matrices. +* +* Error bounds on the solution and a condition estimate are also +* provided. +* +* Description +* =========== +* +* The following steps are performed: +* +* 1. If FACT = 'E', real scaling factors are computed to equilibrate +* the system: +* TRANS = 'N': diag(R)*A*diag(C) *inv(diag(C))*X = diag(R)*B +* TRANS = 'T': (diag(R)*A*diag(C))**T *inv(diag(R))*X = diag(C)*B +* TRANS = 'C': (diag(R)*A*diag(C))**H *inv(diag(R))*X = diag(C)*B +* Whether or not the system will be equilibrated depends on the +* scaling of the matrix A, but if equilibration is used, A is +* overwritten by diag(R)*A*diag(C) and B by diag(R)*B (if TRANS='N') +* or diag(C)*B (if TRANS = 'T' or 'C'). +* +* 2. If FACT = 'N' or 'E', the LU decomposition is used to factor the +* matrix A (after equilibration if FACT = 'E') as +* A = P * L * U, +* where P is a permutation matrix, L is a unit lower triangular +* matrix, and U is upper triangular. +* +* 3. If some U(i,i)=0, so that U is exactly singular, then the routine +* returns with INFO = i. Otherwise, the factored form of A is used +* to estimate the condition number of the matrix A. If the +* reciprocal of the condition number is less than machine precision, +* INFO = N+1 is returned as a warning, but the routine still goes on +* to solve for X and compute error bounds as described below. +* +* 4. The system of equations is solved for X using the factored form +* of A. +* +* 5. Iterative refinement is applied to improve the computed solution +* matrix and calculate error bounds and backward error estimates +* for it. +* +* 6. If equilibration was used, the matrix X is premultiplied by +* diag(C) (if TRANS = 'N') or diag(R) (if TRANS = 'T' or 'C') so +* that it solves the original system before equilibration. +* +* Arguments +* ========= +* +* FACT (input) CHARACTER*1 +* Specifies whether or not the factored form of the matrix A is +* supplied on entry, and if not, whether the matrix A should be +* equilibrated before it is factored. +* = 'F': On entry, AF and IPIV contain the factored form of A. +* If EQUED is not 'N', the matrix A has been +* equilibrated with scaling factors given by R and C. +* A, AF, and IPIV are not modified. +* = 'N': The matrix A will be copied to AF and factored. +* = 'E': The matrix A will be equilibrated if necessary, then +* copied to AF and factored. +* +* TRANS (input) CHARACTER*1 +* Specifies the form of the system of equations: +* = 'N': A * X = B (No transpose) +* = 'T': A**T * X = B (Transpose) +* = 'C': A**H * X = B (Transpose) +* +* N (input) INTEGER +* The number of linear equations, i.e., the order of the +* matrix A. N >= 0. +* +* NRHS (input) INTEGER +* The number of right hand sides, i.e., the number of columns +* of the matrices B and X. NRHS >= 0. +* +* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) +* On entry, the N-by-N matrix A. If FACT = 'F' and EQUED is +* not 'N', then A must have been equilibrated by the scaling +* factors in R and/or C. A is not modified if FACT = 'F' or +* 'N', or if FACT = 'E' and EQUED = 'N' on exit. +* +* On exit, if EQUED .ne. 'N', A is scaled as follows: +* EQUED = 'R': A := diag(R) * A +* EQUED = 'C': A := A * diag(C) +* EQUED = 'B': A := diag(R) * A * diag(C). +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,N). +* +* AF (input or output) DOUBLE PRECISION array, dimension (LDAF,N) +* If FACT = 'F', then AF is an input argument and on entry +* contains the factors L and U from the factorization +* A = P*L*U as computed by DGETRF. If EQUED .ne. 'N', then +* AF is the factored form of the equilibrated matrix A. +* +* If FACT = 'N', then AF is an output argument and on exit +* returns the factors L and U from the factorization A = P*L*U +* of the original matrix A. +* +* If FACT = 'E', then AF is an output argument and on exit +* returns the factors L and U from the factorization A = P*L*U +* of the equilibrated matrix A (see the description of A for +* the form of the equilibrated matrix). +* +* LDAF (input) INTEGER +* The leading dimension of the array AF. LDAF >= max(1,N). +* +* IPIV (input or output) INTEGER array, dimension (N) +* If FACT = 'F', then IPIV is an input argument and on entry +* contains the pivot indices from the factorization A = P*L*U +* as computed by DGETRF; row i of the matrix was interchanged +* with row IPIV(i). +* +* If FACT = 'N', then IPIV is an output argument and on exit +* contains the pivot indices from the factorization A = P*L*U +* of the original matrix A. +* +* If FACT = 'E', then IPIV is an output argument and on exit +* contains the pivot indices from the factorization A = P*L*U +* of the equilibrated matrix A. +* +* EQUED (input or output) CHARACTER*1 +* Specifies the form of equilibration that was done. +* = 'N': No equilibration (always true if FACT = 'N'). +* = 'R': Row equilibration, i.e., A has been premultiplied by +* diag(R). +* = 'C': Column equilibration, i.e., A has been postmultiplied +* by diag(C). +* = 'B': Both row and column equilibration, i.e., A has been +* replaced by diag(R) * A * diag(C). +* EQUED is an input argument if FACT = 'F'; otherwise, it is an +* output argument. +* +* R (input or output) DOUBLE PRECISION array, dimension (N) +* The row scale factors for A. If EQUED = 'R' or 'B', A is +* multiplied on the left by diag(R); if EQUED = 'N' or 'C', R +* is not accessed. R is an input argument if FACT = 'F'; +* otherwise, R is an output argument. If FACT = 'F' and +* EQUED = 'R' or 'B', each element of R must be positive. +* +* C (input or output) DOUBLE PRECISION array, dimension (N) +* The column scale factors for A. If EQUED = 'C' or 'B', A is +* multiplied on the right by diag(C); if EQUED = 'N' or 'R', C +* is not accessed. C is an input argument if FACT = 'F'; +* otherwise, C is an output argument. If FACT = 'F' and +* EQUED = 'C' or 'B', each element of C must be positive. +* +* B (input/output) DOUBLE PRECISION array, dimension (LDB,NRHS) +* On entry, the N-by-NRHS right hand side matrix B. +* On exit, +* if EQUED = 'N', B is not modified; +* if TRANS = 'N' and EQUED = 'R' or 'B', B is overwritten by +* diag(R)*B; +* if TRANS = 'T' or 'C' and EQUED = 'C' or 'B', B is +* overwritten by diag(C)*B. +* +* LDB (input) INTEGER +* The leading dimension of the array B. LDB >= max(1,N). +* +* X (output) DOUBLE PRECISION array, dimension (LDX,NRHS) +* If INFO = 0 or INFO = N+1, the N-by-NRHS solution matrix X +* to the original system of equations. Note that A and B are +* modified on exit if EQUED .ne. 'N', and the solution to the +* equilibrated system is inv(diag(C))*X if TRANS = 'N' and +* EQUED = 'C' or 'B', or inv(diag(R))*X if TRANS = 'T' or 'C' +* and EQUED = 'R' or 'B'. +* +* LDX (input) INTEGER +* The leading dimension of the array X. LDX >= max(1,N). +* +* RCOND (output) DOUBLE PRECISION +* The estimate of the reciprocal condition number of the matrix +* A after equilibration (if done). If RCOND is less than the +* machine precision (in particular, if RCOND = 0), the matrix +* is singular to working precision. This condition is +* indicated by a return code of INFO > 0. +* +* FERR (output) DOUBLE PRECISION array, dimension (NRHS) +* The estimated forward error bound for each solution vector +* X(j) (the j-th column of the solution matrix X). +* If XTRUE is the true solution corresponding to X(j), FERR(j) +* is an estimated upper bound for the magnitude of the largest +* element in (X(j) - XTRUE) divided by the magnitude of the +* largest element in X(j). The estimate is as reliable as +* the estimate for RCOND, and is almost always a slight +* overestimate of the true error. +* +* BERR (output) DOUBLE PRECISION array, dimension (NRHS) +* The componentwise relative backward error of each solution +* vector X(j) (i.e., the smallest relative change in +* any element of A or B that makes X(j) an exact solution). +* +* WORK (workspace/output) DOUBLE PRECISION array, dimension (4*N) +* On exit, WORK(1) contains the reciprocal pivot growth +* factor norm(A)/norm(U). The "max absolute element" norm is +* used. If WORK(1) is much less than 1, then the stability +* of the LU factorization of the (equilibrated) matrix A +* could be poor. This also means that the solution X, condition +* estimator RCOND, and forward error bound FERR could be +* unreliable. If factorization fails with 0 0: if INFO = i, and i is +* <= N: U(i,i) is exactly zero. The factorization has +* been completed, but the factor U is exactly +* singular, so the solution and error bounds +* could not be computed. RCOND = 0 is returned. +* = N+1: U is nonsingular, but RCOND is less than machine +* precision, meaning that the matrix is singular +* to working precision. Nevertheless, the +* solution and error bounds are computed because +* there are a number of situations where the +* computed solution can be more accurate than the +* value of RCOND would suggest. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ZERO, ONE + PARAMETER ( ZERO = 0.0D+0, ONE = 1.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL COLEQU, EQUIL, NOFACT, NOTRAN, ROWEQU + CHARACTER NORM + INTEGER I, INFEQU, J + DOUBLE PRECISION AMAX, ANORM, BIGNUM, COLCND, RCMAX, RCMIN, + $ ROWCND, RPVGRW, SMLNUM +* .. +* .. External Functions .. + LOGICAL LSAME + DOUBLE PRECISION DLAMCH, DLANGE, DLANTR + EXTERNAL LSAME, DLAMCH, DLANGE, DLANTR +* .. +* .. External Subroutines .. + EXTERNAL DGECON, DGEEQU, DGERFS, DGETRF, DGETRS, DLACPY, + $ DLAQGE, XERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC MAX, MIN +* .. +* .. Executable Statements .. +* + INFO = 0 + NOFACT = LSAME( FACT, 'N' ) + EQUIL = LSAME( FACT, 'E' ) + NOTRAN = LSAME( TRANS, 'N' ) + IF( NOFACT .OR. EQUIL ) THEN + EQUED = 'N' + ROWEQU = .FALSE. + COLEQU = .FALSE. + ELSE + ROWEQU = LSAME( EQUED, 'R' ) .OR. LSAME( EQUED, 'B' ) + COLEQU = LSAME( EQUED, 'C' ) .OR. LSAME( EQUED, 'B' ) + SMLNUM = DLAMCH( 'Safe minimum' ) + BIGNUM = ONE / SMLNUM + END IF +* +* Test the input parameters. +* + IF( .NOT.NOFACT .AND. .NOT.EQUIL .AND. .NOT.LSAME( FACT, 'F' ) ) + $ THEN + INFO = -1 + ELSE IF( .NOT.NOTRAN .AND. .NOT.LSAME( TRANS, 'T' ) .AND. .NOT. + $ LSAME( TRANS, 'C' ) ) THEN + INFO = -2 + ELSE IF( N.LT.0 ) THEN + INFO = -3 + ELSE IF( NRHS.LT.0 ) THEN + INFO = -4 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -6 + ELSE IF( LDAF.LT.MAX( 1, N ) ) THEN + INFO = -8 + ELSE IF( LSAME( FACT, 'F' ) .AND. .NOT. + $ ( ROWEQU .OR. COLEQU .OR. LSAME( EQUED, 'N' ) ) ) THEN + INFO = -10 + ELSE + IF( ROWEQU ) THEN + RCMIN = BIGNUM + RCMAX = ZERO + DO 10 J = 1, N + RCMIN = MIN( RCMIN, R( J ) ) + RCMAX = MAX( RCMAX, R( J ) ) + 10 CONTINUE + IF( RCMIN.LE.ZERO ) THEN + INFO = -11 + ELSE IF( N.GT.0 ) THEN + ROWCND = MAX( RCMIN, SMLNUM ) / MIN( RCMAX, BIGNUM ) + ELSE + ROWCND = ONE + END IF + END IF + IF( COLEQU .AND. INFO.EQ.0 ) THEN + RCMIN = BIGNUM + RCMAX = ZERO + DO 20 J = 1, N + RCMIN = MIN( RCMIN, C( J ) ) + RCMAX = MAX( RCMAX, C( J ) ) + 20 CONTINUE + IF( RCMIN.LE.ZERO ) THEN + INFO = -12 + ELSE IF( N.GT.0 ) THEN + COLCND = MAX( RCMIN, SMLNUM ) / MIN( RCMAX, BIGNUM ) + ELSE + COLCND = ONE + END IF + END IF + IF( INFO.EQ.0 ) THEN + IF( LDB.LT.MAX( 1, N ) ) THEN + INFO = -14 + ELSE IF( LDX.LT.MAX( 1, N ) ) THEN + INFO = -16 + END IF + END IF + END IF +* + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'DGESVX', -INFO ) + RETURN + END IF +* + IF( EQUIL ) THEN +* +* Compute row and column scalings to equilibrate the matrix A. +* + CALL DGEEQU( N, N, A, LDA, R, C, ROWCND, COLCND, AMAX, INFEQU ) + IF( INFEQU.EQ.0 ) THEN +* +* Equilibrate the matrix. +* + CALL DLAQGE( N, N, A, LDA, R, C, ROWCND, COLCND, AMAX, + $ EQUED ) + ROWEQU = LSAME( EQUED, 'R' ) .OR. LSAME( EQUED, 'B' ) + COLEQU = LSAME( EQUED, 'C' ) .OR. LSAME( EQUED, 'B' ) + END IF + END IF +* +* Scale the right hand side. +* + IF( NOTRAN ) THEN + IF( ROWEQU ) THEN + DO 40 J = 1, NRHS + DO 30 I = 1, N + B( I, J ) = R( I )*B( I, J ) + 30 CONTINUE + 40 CONTINUE + END IF + ELSE IF( COLEQU ) THEN + DO 60 J = 1, NRHS + DO 50 I = 1, N + B( I, J ) = C( I )*B( I, J ) + 50 CONTINUE + 60 CONTINUE + END IF +* + IF( NOFACT .OR. EQUIL ) THEN +* +* Compute the LU factorization of A. +* + CALL DLACPY( 'Full', N, N, A, LDA, AF, LDAF ) + CALL DGETRF( N, N, AF, LDAF, IPIV, INFO ) +* +* Return if INFO is non-zero. +* + IF( INFO.NE.0 ) THEN + IF( INFO.GT.0 ) THEN +* +* Compute the reciprocal pivot growth factor of the +* leading rank-deficient INFO columns of A. +* + RPVGRW = DLANTR( 'M', 'U', 'N', INFO, INFO, AF, LDAF, + $ WORK ) + IF( RPVGRW.EQ.ZERO ) THEN + RPVGRW = ONE + ELSE + RPVGRW = DLANGE( 'M', N, INFO, A, LDA, WORK ) / RPVGRW + END IF + WORK( 1 ) = RPVGRW + RCOND = ZERO + END IF + RETURN + END IF + END IF +* +* Compute the norm of the matrix A and the +* reciprocal pivot growth factor RPVGRW. +* + IF( NOTRAN ) THEN + NORM = '1' + ELSE + NORM = 'I' + END IF + ANORM = DLANGE( NORM, N, N, A, LDA, WORK ) + RPVGRW = DLANTR( 'M', 'U', 'N', N, N, AF, LDAF, WORK ) + IF( RPVGRW.EQ.ZERO ) THEN + RPVGRW = ONE + ELSE + RPVGRW = DLANGE( 'M', N, N, A, LDA, WORK ) / RPVGRW + END IF +* +* Compute the reciprocal of the condition number of A. +* + CALL DGECON( NORM, N, AF, LDAF, ANORM, RCOND, WORK, IWORK, INFO ) +* +* Set INFO = N+1 if the matrix is singular to working precision. +* + IF( RCOND.LT.DLAMCH( 'Epsilon' ) ) + $ INFO = N + 1 +* +* Compute the solution matrix X. +* + CALL DLACPY( 'Full', N, NRHS, B, LDB, X, LDX ) + CALL DGETRS( TRANS, N, NRHS, AF, LDAF, IPIV, X, LDX, INFO ) +* +* Use iterative refinement to improve the computed solution and +* compute error bounds and backward error estimates for it. +* + CALL DGERFS( TRANS, N, NRHS, A, LDA, AF, LDAF, IPIV, B, LDB, X, + $ LDX, FERR, BERR, WORK, IWORK, INFO ) +* +* Transform the solution matrix X to a solution of the original +* system. +* + IF( NOTRAN ) THEN + IF( COLEQU ) THEN + DO 80 J = 1, NRHS + DO 70 I = 1, N + X( I, J ) = C( I )*X( I, J ) + 70 CONTINUE + 80 CONTINUE + DO 90 J = 1, NRHS + FERR( J ) = FERR( J ) / COLCND + 90 CONTINUE + END IF + ELSE IF( ROWEQU ) THEN + DO 110 J = 1, NRHS + DO 100 I = 1, N + X( I, J ) = R( I )*X( I, J ) + 100 CONTINUE + 110 CONTINUE + DO 120 J = 1, NRHS + FERR( J ) = FERR( J ) / ROWCND + 120 CONTINUE + END IF +* + WORK( 1 ) = RPVGRW + RETURN +* +* End of DGESVX +* + END + SUBROUTINE DGETF2( M, N, A, LDA, IPIV, INFO ) +* +* -- LAPACK routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1992 +* +* .. Scalar Arguments .. + INTEGER INFO, LDA, M, N +* .. +* .. Array Arguments .. + INTEGER IPIV( * ) + DOUBLE PRECISION A( LDA, * ) +* .. +* +* Purpose +* ======= +* +* DGETF2 computes an LU factorization of a general m-by-n matrix A +* using partial pivoting with row interchanges. +* +* The factorization has the form +* A = P * L * U +* where P is a permutation matrix, L is lower triangular with unit +* diagonal elements (lower trapezoidal if m > n), and U is upper +* triangular (upper trapezoidal if m < n). +* +* This is the right-looking Level 2 BLAS version of the algorithm. +* +* Arguments +* ========= +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0. +* +* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) +* On entry, the m by n matrix to be factored. +* On exit, the factors L and U from the factorization +* A = P*L*U; the unit diagonal elements of L are not stored. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,M). +* +* IPIV (output) INTEGER array, dimension (min(M,N)) +* The pivot indices; for 1 <= i <= min(M,N), row i of the +* matrix was interchanged with row IPIV(i). +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -k, the k-th argument had an illegal value +* > 0: if INFO = k, U(k,k) is exactly zero. The factorization +* has been completed, but the factor U is exactly +* singular, and division by zero will occur if it is used +* to solve a system of equations. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER J, JP +* .. +* .. External Functions .. + INTEGER IDAMAX + EXTERNAL IDAMAX +* .. +* .. External Subroutines .. + EXTERNAL DGER, DSCAL, DSWAP, XERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC MAX, MIN +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + IF( M.LT.0 ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( LDA.LT.MAX( 1, M ) ) THEN + INFO = -4 + END IF + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'DGETF2', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( M.EQ.0 .OR. N.EQ.0 ) + $ RETURN +* + DO 10 J = 1, MIN( M, N ) +* +* Find pivot and test for singularity. +* + JP = J - 1 + IDAMAX( M-J+1, A( J, J ), 1 ) + IPIV( J ) = JP + IF( A( JP, J ).NE.ZERO ) THEN +* +* Apply the interchange to columns 1:N. +* + IF( JP.NE.J ) + $ CALL DSWAP( N, A( J, 1 ), LDA, A( JP, 1 ), LDA ) +* +* Compute elements J+1:M of J-th column. +* + IF( J.LT.M ) + $ CALL DSCAL( M-J, ONE / A( J, J ), A( J+1, J ), 1 ) +* + ELSE IF( INFO.EQ.0 ) THEN +* + INFO = J + END IF +* + IF( J.LT.MIN( M, N ) ) THEN +* +* Update trailing submatrix. +* + CALL DGER( M-J, N-J, -ONE, A( J+1, J ), 1, A( J, J+1 ), LDA, + $ A( J+1, J+1 ), LDA ) + END IF + 10 CONTINUE + RETURN +* +* End of DGETF2 +* + END + SUBROUTINE DGETRF( M, N, A, LDA, IPIV, INFO ) +* +* -- LAPACK routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* March 31, 1993 +* +* .. Scalar Arguments .. + INTEGER INFO, LDA, M, N +* .. +* .. Array Arguments .. + INTEGER IPIV( * ) + DOUBLE PRECISION A( LDA, * ) +* .. +* +* Purpose +* ======= +* +* DGETRF computes an LU factorization of a general M-by-N matrix A +* using partial pivoting with row interchanges. +* +* The factorization has the form +* A = P * L * U +* where P is a permutation matrix, L is lower triangular with unit +* diagonal elements (lower trapezoidal if m > n), and U is upper +* triangular (upper trapezoidal if m < n). +* +* This is the right-looking Level 3 BLAS version of the algorithm. +* +* Arguments +* ========= +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0. +* +* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) +* On entry, the M-by-N matrix to be factored. +* On exit, the factors L and U from the factorization +* A = P*L*U; the unit diagonal elements of L are not stored. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,M). +* +* IPIV (output) INTEGER array, dimension (min(M,N)) +* The pivot indices; for 1 <= i <= min(M,N), row i of the +* matrix was interchanged with row IPIV(i). +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -i, the i-th argument had an illegal value +* > 0: if INFO = i, U(i,i) is exactly zero. The factorization +* has been completed, but the factor U is exactly +* singular, and division by zero will occur if it is used +* to solve a system of equations. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE + PARAMETER ( ONE = 1.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER I, IINFO, J, JB, NB +* .. +* .. External Subroutines .. + EXTERNAL DGEMM, DGETF2, DLASWP, DTRSM, XERBLA +* .. +* .. External Functions .. + INTEGER ILAENV + EXTERNAL ILAENV +* .. +* .. Intrinsic Functions .. + INTRINSIC MAX, MIN +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + IF( M.LT.0 ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( LDA.LT.MAX( 1, M ) ) THEN + INFO = -4 + END IF + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'DGETRF', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( M.EQ.0 .OR. N.EQ.0 ) + $ RETURN +* +* Determine the block size for this environment. +* + NB = ILAENV( 1, 'DGETRF', ' ', M, N, -1, -1 ) + IF( NB.LE.1 .OR. NB.GE.MIN( M, N ) ) THEN +* +* Use unblocked code. +* + CALL DGETF2( M, N, A, LDA, IPIV, INFO ) + ELSE +* +* Use blocked code. +* + DO 20 J = 1, MIN( M, N ), NB + JB = MIN( MIN( M, N )-J+1, NB ) +* +* Factor diagonal and subdiagonal blocks and test for exact +* singularity. +* + CALL DGETF2( M-J+1, JB, A( J, J ), LDA, IPIV( J ), IINFO ) +* +* Adjust INFO and the pivot indices. +* + IF( INFO.EQ.0 .AND. IINFO.GT.0 ) + $ INFO = IINFO + J - 1 + DO 10 I = J, MIN( M, J+JB-1 ) + IPIV( I ) = J - 1 + IPIV( I ) + 10 CONTINUE +* +* Apply interchanges to columns 1:J-1. +* + CALL DLASWP( J-1, A, LDA, J, J+JB-1, IPIV, 1 ) +* + IF( J+JB.LE.N ) THEN +* +* Apply interchanges to columns J+JB:N. +* + CALL DLASWP( N-J-JB+1, A( 1, J+JB ), LDA, J, J+JB-1, + $ IPIV, 1 ) +* +* Compute block row of U. +* + CALL DTRSM( 'Left', 'Lower', 'No transpose', 'Unit', JB, + $ N-J-JB+1, ONE, A( J, J ), LDA, A( J, J+JB ), + $ LDA ) + IF( J+JB.LE.M ) THEN +* +* Update trailing submatrix. +* + CALL DGEMM( 'No transpose', 'No transpose', M-J-JB+1, + $ N-J-JB+1, JB, -ONE, A( J+JB, J ), LDA, + $ A( J, J+JB ), LDA, ONE, A( J+JB, J+JB ), + $ LDA ) + END IF + END IF + 20 CONTINUE + END IF + RETURN +* +* End of DGETRF +* + END + SUBROUTINE DGETRS( TRANS, N, NRHS, A, LDA, IPIV, B, LDB, INFO ) +* +* -- LAPACK routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* March 31, 1993 +* +* .. Scalar Arguments .. + CHARACTER TRANS + INTEGER INFO, LDA, LDB, N, NRHS +* .. +* .. Array Arguments .. + INTEGER IPIV( * ) + DOUBLE PRECISION A( LDA, * ), B( LDB, * ) +* .. +* +* Purpose +* ======= +* +* DGETRS solves a system of linear equations +* A * X = B or A' * X = B +* with a general N-by-N matrix A using the LU factorization computed +* by DGETRF. +* +* Arguments +* ========= +* +* TRANS (input) CHARACTER*1 +* Specifies the form of the system of equations: +* = 'N': A * X = B (No transpose) +* = 'T': A'* X = B (Transpose) +* = 'C': A'* X = B (Conjugate transpose = Transpose) +* +* N (input) INTEGER +* The order of the matrix A. N >= 0. +* +* NRHS (input) INTEGER +* The number of right hand sides, i.e., the number of columns +* of the matrix B. NRHS >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The factors L and U from the factorization A = P*L*U +* as computed by DGETRF. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,N). +* +* IPIV (input) INTEGER array, dimension (N) +* The pivot indices from DGETRF; for 1<=i<=N, row i of the +* matrix was interchanged with row IPIV(i). +* +* B (input/output) DOUBLE PRECISION array, dimension (LDB,NRHS) +* On entry, the right hand side matrix B. +* On exit, the solution matrix X. +* +* LDB (input) INTEGER +* The leading dimension of the array B. LDB >= max(1,N). +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -i, the i-th argument had an illegal value +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE + PARAMETER ( ONE = 1.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL NOTRAN +* .. +* .. External Functions .. + LOGICAL LSAME + EXTERNAL LSAME +* .. +* .. External Subroutines .. + EXTERNAL DLASWP, DTRSM, XERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + NOTRAN = LSAME( TRANS, 'N' ) + IF( .NOT.NOTRAN .AND. .NOT.LSAME( TRANS, 'T' ) .AND. .NOT. + $ LSAME( TRANS, 'C' ) ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( NRHS.LT.0 ) THEN + INFO = -3 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -5 + ELSE IF( LDB.LT.MAX( 1, N ) ) THEN + INFO = -8 + END IF + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'DGETRS', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( N.EQ.0 .OR. NRHS.EQ.0 ) + $ RETURN +* + IF( NOTRAN ) THEN +* +* Solve A * X = B. +* +* Apply row interchanges to the right hand sides. +* + CALL DLASWP( NRHS, B, LDB, 1, N, IPIV, 1 ) +* +* Solve L*X = B, overwriting B with X. +* + CALL DTRSM( 'Left', 'Lower', 'No transpose', 'Unit', N, NRHS, + $ ONE, A, LDA, B, LDB ) +* +* Solve U*X = B, overwriting B with X. +* + CALL DTRSM( 'Left', 'Upper', 'No transpose', 'Non-unit', N, + $ NRHS, ONE, A, LDA, B, LDB ) + ELSE +* +* Solve A' * X = B. +* +* Solve U'*X = B, overwriting B with X. +* + CALL DTRSM( 'Left', 'Upper', 'Transpose', 'Non-unit', N, NRHS, + $ ONE, A, LDA, B, LDB ) +* +* Solve L'*X = B, overwriting B with X. +* + CALL DTRSM( 'Left', 'Lower', 'Transpose', 'Unit', N, NRHS, ONE, + $ A, LDA, B, LDB ) +* +* Apply row interchanges to the solution vectors. +* + CALL DLASWP( NRHS, B, LDB, 1, N, IPIV, -1 ) + END IF +* + RETURN +* +* End of DGETRS +* + END + SUBROUTINE DLABAD( SMALL, LARGE ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + DOUBLE PRECISION LARGE, SMALL +* .. +* +* Purpose +* ======= +* +* DLABAD takes as input the values computed by DLAMCH for underflow and +* overflow, and returns the square root of each of these values if the +* log of LARGE is sufficiently large. This subroutine is intended to +* identify machines with a large exponent range, such as the Crays, and +* redefine the underflow and overflow limits to be the square roots of +* the values computed by DLAMCH. This subroutine is needed because +* DLAMCH does not compensate for poor arithmetic in the upper half of +* the exponent range, as is found on a Cray. +* +* Arguments +* ========= +* +* SMALL (input/output) DOUBLE PRECISION +* On entry, the underflow threshold as computed by DLAMCH. +* On exit, if LOG10(LARGE) is sufficiently large, the square +* root of SMALL, otherwise unchanged. +* +* LARGE (input/output) DOUBLE PRECISION +* On entry, the overflow threshold as computed by DLAMCH. +* On exit, if LOG10(LARGE) is sufficiently large, the square +* root of LARGE, otherwise unchanged. +* +* ===================================================================== +* +* .. Intrinsic Functions .. + INTRINSIC LOG10, SQRT +* .. +* .. Executable Statements .. +* +* If it looks like we're on a Cray, take the square root of +* SMALL and LARGE to avoid overflow and underflow problems. +* + IF( LOG10( LARGE ).GT.2000.D0 ) THEN + SMALL = SQRT( SMALL ) + LARGE = SQRT( LARGE ) + END IF +* + RETURN +* +* End of DLABAD +* + END + SUBROUTINE DLACON( N, V, X, ISGN, EST, KASE ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* February 29, 1992 +* +* .. Scalar Arguments .. + INTEGER KASE, N + DOUBLE PRECISION EST +* .. +* .. Array Arguments .. + INTEGER ISGN( * ) + DOUBLE PRECISION V( * ), X( * ) +* .. +* +* Purpose +* ======= +* +* DLACON estimates the 1-norm of a square, real matrix A. +* Reverse communication is used for evaluating matrix-vector products. +* +* Arguments +* ========= +* +* N (input) INTEGER +* The order of the matrix. N >= 1. +* +* V (workspace) DOUBLE PRECISION array, dimension (N) +* On the final return, V = A*W, where EST = norm(V)/norm(W) +* (W is not returned). +* +* X (input/output) DOUBLE PRECISION array, dimension (N) +* On an intermediate return, X should be overwritten by +* A * X, if KASE=1, +* A' * X, if KASE=2, +* and DLACON must be re-called with all the other parameters +* unchanged. +* +* ISGN (workspace) INTEGER array, dimension (N) +* +* EST (output) DOUBLE PRECISION +* An estimate (a lower bound) for norm(A). +* +* KASE (input/output) INTEGER +* On the initial call to DLACON, KASE should be 0. +* On an intermediate return, KASE will be 1 or 2, indicating +* whether X should be overwritten by A * X or A' * X. +* On the final return from DLACON, KASE will again be 0. +* +* Further Details +* ======= ======= +* +* Contributed by Nick Higham, University of Manchester. +* Originally named SONEST, dated March 16, 1988. +* +* Reference: N.J. Higham, "FORTRAN codes for estimating the one-norm of +* a real or complex matrix, with applications to condition estimation", +* ACM Trans. Math. Soft., vol. 14, no. 4, pp. 381-396, December 1988. +* +* ===================================================================== +* +* .. Parameters .. + INTEGER ITMAX + PARAMETER ( ITMAX = 5 ) + DOUBLE PRECISION ZERO, ONE, TWO + PARAMETER ( ZERO = 0.0D+0, ONE = 1.0D+0, TWO = 2.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER I, ITER, J, JLAST, JUMP + DOUBLE PRECISION ALTSGN, ESTOLD, TEMP +* .. +* .. External Functions .. + INTEGER IDAMAX + DOUBLE PRECISION DASUM + EXTERNAL IDAMAX, DASUM +* .. +* .. External Subroutines .. + EXTERNAL DCOPY +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, DBLE, NINT, SIGN +* .. +* .. Save statement .. + SAVE +* .. +* .. Executable Statements .. +* + IF( KASE.EQ.0 ) THEN + DO 10 I = 1, N + X( I ) = ONE / DBLE( N ) + 10 CONTINUE + KASE = 1 + JUMP = 1 + RETURN + END IF +* + GO TO ( 20, 40, 70, 110, 140 )JUMP +* +* ................ ENTRY (JUMP = 1) +* FIRST ITERATION. X HAS BEEN OVERWRITTEN BY A*X. +* + 20 CONTINUE + IF( N.EQ.1 ) THEN + V( 1 ) = X( 1 ) + EST = ABS( V( 1 ) ) +* ... QUIT + GO TO 150 + END IF + EST = DASUM( N, X, 1 ) +* + DO 30 I = 1, N + X( I ) = SIGN( ONE, X( I ) ) + ISGN( I ) = NINT( X( I ) ) + 30 CONTINUE + KASE = 2 + JUMP = 2 + RETURN +* +* ................ ENTRY (JUMP = 2) +* FIRST ITERATION. X HAS BEEN OVERWRITTEN BY TRANDPOSE(A)*X. +* + 40 CONTINUE + J = IDAMAX( N, X, 1 ) + ITER = 2 +* +* MAIN LOOP - ITERATIONS 2,3,...,ITMAX. +* + 50 CONTINUE + DO 60 I = 1, N + X( I ) = ZERO + 60 CONTINUE + X( J ) = ONE + KASE = 1 + JUMP = 3 + RETURN +* +* ................ ENTRY (JUMP = 3) +* X HAS BEEN OVERWRITTEN BY A*X. +* + 70 CONTINUE + CALL DCOPY( N, X, 1, V, 1 ) + ESTOLD = EST + EST = DASUM( N, V, 1 ) + DO 80 I = 1, N + IF( NINT( SIGN( ONE, X( I ) ) ).NE.ISGN( I ) ) + $ GO TO 90 + 80 CONTINUE +* REPEATED SIGN VECTOR DETECTED, HENCE ALGORITHM HAS CONVERGED. + GO TO 120 +* + 90 CONTINUE +* TEST FOR CYCLING. + IF( EST.LE.ESTOLD ) + $ GO TO 120 +* + DO 100 I = 1, N + X( I ) = SIGN( ONE, X( I ) ) + ISGN( I ) = NINT( X( I ) ) + 100 CONTINUE + KASE = 2 + JUMP = 4 + RETURN +* +* ................ ENTRY (JUMP = 4) +* X HAS BEEN OVERWRITTEN BY TRANDPOSE(A)*X. +* + 110 CONTINUE + JLAST = J + J = IDAMAX( N, X, 1 ) + IF( ( X( JLAST ).NE.ABS( X( J ) ) ) .AND. ( ITER.LT.ITMAX ) ) THEN + ITER = ITER + 1 + GO TO 50 + END IF +* +* ITERATION COMPLETE. FINAL STAGE. +* + 120 CONTINUE + ALTSGN = ONE + DO 130 I = 1, N + X( I ) = ALTSGN*( ONE+DBLE( I-1 ) / DBLE( N-1 ) ) + ALTSGN = -ALTSGN + 130 CONTINUE + KASE = 1 + JUMP = 5 + RETURN +* +* ................ ENTRY (JUMP = 5) +* X HAS BEEN OVERWRITTEN BY A*X. +* + 140 CONTINUE + TEMP = TWO*( DASUM( N, X, 1 ) / DBLE( 3*N ) ) + IF( TEMP.GT.EST ) THEN + CALL DCOPY( N, X, 1, V, 1 ) + EST = TEMP + END IF +* + 150 CONTINUE + KASE = 0 + RETURN +* +* End of DLACON +* + END + SUBROUTINE DLACPY( UPLO, M, N, A, LDA, B, LDB ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* February 29, 1992 +* +* .. Scalar Arguments .. + CHARACTER UPLO + INTEGER LDA, LDB, M, N +* .. +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), B( LDB, * ) +* .. +* +* Purpose +* ======= +* +* DLACPY copies all or part of a two-dimensional matrix A to another +* matrix B. +* +* Arguments +* ========= +* +* UPLO (input) CHARACTER*1 +* Specifies the part of the matrix A to be copied to B. +* = 'U': Upper triangular part +* = 'L': Lower triangular part +* Otherwise: All of the matrix A +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The m by n matrix A. If UPLO = 'U', only the upper triangle +* or trapezoid is accessed; if UPLO = 'L', only the lower +* triangle or trapezoid is accessed. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,M). +* +* B (output) DOUBLE PRECISION array, dimension (LDB,N) +* On exit, B = A in the locations specified by UPLO. +* +* LDB (input) INTEGER +* The leading dimension of the array B. LDB >= max(1,M). +* +* ===================================================================== +* +* .. Local Scalars .. + INTEGER I, J +* .. +* .. External Functions .. + LOGICAL LSAME + EXTERNAL LSAME +* .. +* .. Intrinsic Functions .. + INTRINSIC MIN +* .. +* .. Executable Statements .. +* + IF( LSAME( UPLO, 'U' ) ) THEN + DO 20 J = 1, N + DO 10 I = 1, MIN( J, M ) + B( I, J ) = A( I, J ) + 10 CONTINUE + 20 CONTINUE + ELSE IF( LSAME( UPLO, 'L' ) ) THEN + DO 40 J = 1, N + DO 30 I = J, M + B( I, J ) = A( I, J ) + 30 CONTINUE + 40 CONTINUE + ELSE + DO 60 J = 1, N + DO 50 I = 1, M + B( I, J ) = A( I, J ) + 50 CONTINUE + 60 CONTINUE + END IF + RETURN +* +* End of DLACPY +* + END + DOUBLE PRECISION FUNCTION DLAMCH( CMACH ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + CHARACTER CMACH +* .. +* +* Purpose +* ======= +* +* DLAMCH determines double precision machine parameters. +* +* Arguments +* ========= +* +* CMACH (input) CHARACTER*1 +* Specifies the value to be returned by DLAMCH: +* = 'E' or 'e', DLAMCH := eps +* = 'S' or 's , DLAMCH := sfmin +* = 'B' or 'b', DLAMCH := base +* = 'P' or 'p', DLAMCH := eps*base +* = 'N' or 'n', DLAMCH := t +* = 'R' or 'r', DLAMCH := rnd +* = 'M' or 'm', DLAMCH := emin +* = 'U' or 'u', DLAMCH := rmin +* = 'L' or 'l', DLAMCH := emax +* = 'O' or 'o', DLAMCH := rmax +* +* where +* +* eps = relative machine precision +* sfmin = safe minimum, such that 1/sfmin does not overflow +* base = base of the machine +* prec = eps*base +* t = number of (base) digits in the mantissa +* rnd = 1.0 when rounding occurs in addition, 0.0 otherwise +* emin = minimum exponent before (gradual) underflow +* rmin = underflow threshold - base**(emin-1) +* emax = largest exponent before overflow +* rmax = overflow threshold - (base**emax)*(1-eps) +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL FIRST, LRND + INTEGER BETA, IMAX, IMIN, IT + DOUBLE PRECISION BASE, EMAX, EMIN, EPS, PREC, RMACH, RMAX, RMIN, + $ RND, SFMIN, SMALL, T +* .. +* .. External Functions .. + LOGICAL LSAME + EXTERNAL LSAME +* .. +* .. External Subroutines .. + EXTERNAL DLAMC2 +* .. +* .. Save statement .. + SAVE FIRST, EPS, SFMIN, BASE, T, RND, EMIN, RMIN, + $ EMAX, RMAX, PREC +* .. +* .. Data statements .. + DATA FIRST / .TRUE. / +* .. +* .. Executable Statements .. +* + IF( FIRST ) THEN + FIRST = .FALSE. + CALL DLAMC2( BETA, IT, LRND, EPS, IMIN, RMIN, IMAX, RMAX ) + BASE = BETA + T = IT + IF( LRND ) THEN + RND = ONE + EPS = ( BASE**( 1-IT ) ) / 2 + ELSE + RND = ZERO + EPS = BASE**( 1-IT ) + END IF + PREC = EPS*BASE + EMIN = IMIN + EMAX = IMAX + SFMIN = RMIN + SMALL = ONE / RMAX + IF( SMALL.GE.SFMIN ) THEN +* +* Use SMALL plus a bit, to avoid the possibility of rounding +* causing overflow when computing 1/sfmin. +* + SFMIN = SMALL*( ONE+EPS ) + END IF + END IF +* + IF( LSAME( CMACH, 'E' ) ) THEN + RMACH = EPS + ELSE IF( LSAME( CMACH, 'S' ) ) THEN + RMACH = SFMIN + ELSE IF( LSAME( CMACH, 'B' ) ) THEN + RMACH = BASE + ELSE IF( LSAME( CMACH, 'P' ) ) THEN + RMACH = PREC + ELSE IF( LSAME( CMACH, 'N' ) ) THEN + RMACH = T + ELSE IF( LSAME( CMACH, 'R' ) ) THEN + RMACH = RND + ELSE IF( LSAME( CMACH, 'M' ) ) THEN + RMACH = EMIN + ELSE IF( LSAME( CMACH, 'U' ) ) THEN + RMACH = RMIN + ELSE IF( LSAME( CMACH, 'L' ) ) THEN + RMACH = EMAX + ELSE IF( LSAME( CMACH, 'O' ) ) THEN + RMACH = RMAX + END IF +* + DLAMCH = RMACH + RETURN +* +* End of DLAMCH +* + END +* +************************************************************************ +* + SUBROUTINE DLAMC1( BETA, T, RND, IEEE1 ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + LOGICAL IEEE1, RND + INTEGER BETA, T +* .. +* +* Purpose +* ======= +* +* DLAMC1 determines the machine parameters given by BETA, T, RND, and +* IEEE1. +* +* Arguments +* ========= +* +* BETA (output) INTEGER +* The base of the machine. +* +* T (output) INTEGER +* The number of ( BETA ) digits in the mantissa. +* +* RND (output) LOGICAL +* Specifies whether proper rounding ( RND = .TRUE. ) or +* chopping ( RND = .FALSE. ) occurs in addition. This may not +* be a reliable guide to the way in which the machine performs +* its arithmetic. +* +* IEEE1 (output) LOGICAL +* Specifies whether rounding appears to be done in the IEEE +* 'round to nearest' style. +* +* Further Details +* =============== +* +* The routine is based on the routine ENVRON by Malcolm and +* incorporates suggestions by Gentleman and Marovich. See +* +* Malcolm M. A. (1972) Algorithms to reveal properties of +* floating-point arithmetic. Comms. of the ACM, 15, 949-951. +* +* Gentleman W. M. and Marovich S. B. (1974) More on algorithms +* that reveal properties of floating point arithmetic units. +* Comms. of the ACM, 17, 276-277. +* +* ===================================================================== +* +* .. Local Scalars .. + LOGICAL FIRST, LIEEE1, LRND + INTEGER LBETA, LT + DOUBLE PRECISION A, B, C, F, ONE, QTR, SAVEC, T1, T2 +* .. +* .. External Functions .. + DOUBLE PRECISION DLAMC3 + EXTERNAL DLAMC3 +* .. +* .. Save statement .. + SAVE FIRST, LIEEE1, LBETA, LRND, LT +* .. +* .. Data statements .. + DATA FIRST / .TRUE. / +* .. +* .. Executable Statements .. +* + IF( FIRST ) THEN + FIRST = .FALSE. + ONE = 1 +* +* LBETA, LIEEE1, LT and LRND are the local values of BETA, +* IEEE1, T and RND. +* +* Throughout this routine we use the function DLAMC3 to ensure +* that relevant values are stored and not held in registers, or +* are not affected by optimizers. +* +* Compute a = 2.0**m with the smallest positive integer m such +* that +* +* fl( a + 1.0 ) = a. +* + A = 1 + C = 1 +* +*+ WHILE( C.EQ.ONE )LOOP + 10 CONTINUE + IF( C.EQ.ONE ) THEN + A = 2*A + C = DLAMC3( A, ONE ) + C = DLAMC3( C, -A ) + GO TO 10 + END IF +*+ END WHILE +* +* Now compute b = 2.0**m with the smallest positive integer m +* such that +* +* fl( a + b ) .gt. a. +* + B = 1 + C = DLAMC3( A, B ) +* +*+ WHILE( C.EQ.A )LOOP + 20 CONTINUE + IF( C.EQ.A ) THEN + B = 2*B + C = DLAMC3( A, B ) + GO TO 20 + END IF +*+ END WHILE +* +* Now compute the base. a and c are neighbouring floating point +* numbers in the interval ( beta**t, beta**( t + 1 ) ) and so +* their difference is beta. Adding 0.25 to c is to ensure that it +* is truncated to beta and not ( beta - 1 ). +* + QTR = ONE / 4 + SAVEC = C + C = DLAMC3( C, -A ) + LBETA = C + QTR +* +* Now determine whether rounding or chopping occurs, by adding a +* bit less than beta/2 and a bit more than beta/2 to a. +* + B = LBETA + F = DLAMC3( B / 2, -B / 100 ) + C = DLAMC3( F, A ) + IF( C.EQ.A ) THEN + LRND = .TRUE. + ELSE + LRND = .FALSE. + END IF + F = DLAMC3( B / 2, B / 100 ) + C = DLAMC3( F, A ) + IF( ( LRND ) .AND. ( C.EQ.A ) ) + $ LRND = .FALSE. +* +* Try and decide whether rounding is done in the IEEE 'round to +* nearest' style. B/2 is half a unit in the last place of the two +* numbers A and SAVEC. Furthermore, A is even, i.e. has last bit +* zero, and SAVEC is odd. Thus adding B/2 to A should not change +* A, but adding B/2 to SAVEC should change SAVEC. +* + T1 = DLAMC3( B / 2, A ) + T2 = DLAMC3( B / 2, SAVEC ) + LIEEE1 = ( T1.EQ.A ) .AND. ( T2.GT.SAVEC ) .AND. LRND +* +* Now find the mantissa, t. It should be the integer part of +* log to the base beta of a, however it is safer to determine t +* by powering. So we find t as the smallest positive integer for +* which +* +* fl( beta**t + 1.0 ) = 1.0. +* + LT = 0 + A = 1 + C = 1 +* +*+ WHILE( C.EQ.ONE )LOOP + 30 CONTINUE + IF( C.EQ.ONE ) THEN + LT = LT + 1 + A = A*LBETA + C = DLAMC3( A, ONE ) + C = DLAMC3( C, -A ) + GO TO 30 + END IF +*+ END WHILE +* + END IF +* + BETA = LBETA + T = LT + RND = LRND + IEEE1 = LIEEE1 + RETURN +* +* End of DLAMC1 +* + END +* +************************************************************************ +* + SUBROUTINE DLAMC2( BETA, T, RND, EPS, EMIN, RMIN, EMAX, RMAX ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + LOGICAL RND + INTEGER BETA, EMAX, EMIN, T + DOUBLE PRECISION EPS, RMAX, RMIN +* .. +* +* Purpose +* ======= +* +* DLAMC2 determines the machine parameters specified in its argument +* list. +* +* Arguments +* ========= +* +* BETA (output) INTEGER +* The base of the machine. +* +* T (output) INTEGER +* The number of ( BETA ) digits in the mantissa. +* +* RND (output) LOGICAL +* Specifies whether proper rounding ( RND = .TRUE. ) or +* chopping ( RND = .FALSE. ) occurs in addition. This may not +* be a reliable guide to the way in which the machine performs +* its arithmetic. +* +* EPS (output) DOUBLE PRECISION +* The smallest positive number such that +* +* fl( 1.0 - EPS ) .LT. 1.0, +* +* where fl denotes the computed value. +* +* EMIN (output) INTEGER +* The minimum exponent before (gradual) underflow occurs. +* +* RMIN (output) DOUBLE PRECISION +* The smallest normalized number for the machine, given by +* BASE**( EMIN - 1 ), where BASE is the floating point value +* of BETA. +* +* EMAX (output) INTEGER +* The maximum exponent before overflow occurs. +* +* RMAX (output) DOUBLE PRECISION +* The largest positive number for the machine, given by +* BASE**EMAX * ( 1 - EPS ), where BASE is the floating point +* value of BETA. +* +* Further Details +* =============== +* +* The computation of EPS is based on a routine PARANOIA by +* W. Kahan of the University of California at Berkeley. +* +* ===================================================================== +* +* .. Local Scalars .. + LOGICAL FIRST, IEEE, IWARN, LIEEE1, LRND + INTEGER GNMIN, GPMIN, I, LBETA, LEMAX, LEMIN, LT, + $ NGNMIN, NGPMIN + DOUBLE PRECISION A, B, C, HALF, LEPS, LRMAX, LRMIN, ONE, RBASE, + $ SIXTH, SMALL, THIRD, TWO, ZERO +* .. +* .. External Functions .. + DOUBLE PRECISION DLAMC3 + EXTERNAL DLAMC3 +* .. +* .. External Subroutines .. + EXTERNAL DLAMC1, DLAMC4, DLAMC5 +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX, MIN +* .. +* .. Save statement .. + SAVE FIRST, IWARN, LBETA, LEMAX, LEMIN, LEPS, LRMAX, + $ LRMIN, LT +* .. +* .. Data statements .. + DATA FIRST / .TRUE. / , IWARN / .FALSE. / +* .. +* .. Executable Statements .. +* + IF( FIRST ) THEN + FIRST = .FALSE. + ZERO = 0 + ONE = 1 + TWO = 2 +* +* LBETA, LT, LRND, LEPS, LEMIN and LRMIN are the local values of +* BETA, T, RND, EPS, EMIN and RMIN. +* +* Throughout this routine we use the function DLAMC3 to ensure +* that relevant values are stored and not held in registers, or +* are not affected by optimizers. +* +* DLAMC1 returns the parameters LBETA, LT, LRND and LIEEE1. +* + CALL DLAMC1( LBETA, LT, LRND, LIEEE1 ) +* +* Start to find EPS. +* + B = LBETA + A = B**( -LT ) + LEPS = A +* +* Try some tricks to see whether or not this is the correct EPS. +* + B = TWO / 3 + HALF = ONE / 2 + SIXTH = DLAMC3( B, -HALF ) + THIRD = DLAMC3( SIXTH, SIXTH ) + B = DLAMC3( THIRD, -HALF ) + B = DLAMC3( B, SIXTH ) + B = ABS( B ) + IF( B.LT.LEPS ) + $ B = LEPS +* + LEPS = 1 +* +*+ WHILE( ( LEPS.GT.B ).AND.( B.GT.ZERO ) )LOOP + 10 CONTINUE + IF( ( LEPS.GT.B ) .AND. ( B.GT.ZERO ) ) THEN + LEPS = B + C = DLAMC3( HALF*LEPS, ( TWO**5 )*( LEPS**2 ) ) + C = DLAMC3( HALF, -C ) + B = DLAMC3( HALF, C ) + C = DLAMC3( HALF, -B ) + B = DLAMC3( HALF, C ) + GO TO 10 + END IF +*+ END WHILE +* + IF( A.LT.LEPS ) + $ LEPS = A +* +* Computation of EPS complete. +* +* Now find EMIN. Let A = + or - 1, and + or - (1 + BASE**(-3)). +* Keep dividing A by BETA until (gradual) underflow occurs. This +* is detected when we cannot recover the previous A. +* + RBASE = ONE / LBETA + SMALL = ONE + DO 20 I = 1, 3 + SMALL = DLAMC3( SMALL*RBASE, ZERO ) + 20 CONTINUE + A = DLAMC3( ONE, SMALL ) + CALL DLAMC4( NGPMIN, ONE, LBETA ) + CALL DLAMC4( NGNMIN, -ONE, LBETA ) + CALL DLAMC4( GPMIN, A, LBETA ) + CALL DLAMC4( GNMIN, -A, LBETA ) + IEEE = .FALSE. +* + IF( ( NGPMIN.EQ.NGNMIN ) .AND. ( GPMIN.EQ.GNMIN ) ) THEN + IF( NGPMIN.EQ.GPMIN ) THEN + LEMIN = NGPMIN +* ( Non twos-complement machines, no gradual underflow; +* e.g., VAX ) + ELSE IF( ( GPMIN-NGPMIN ).EQ.3 ) THEN + LEMIN = NGPMIN - 1 + LT + IEEE = .TRUE. +* ( Non twos-complement machines, with gradual underflow; +* e.g., IEEE standard followers ) + ELSE + LEMIN = MIN( NGPMIN, GPMIN ) +* ( A guess; no known machine ) + IWARN = .TRUE. + END IF +* + ELSE IF( ( NGPMIN.EQ.GPMIN ) .AND. ( NGNMIN.EQ.GNMIN ) ) THEN + IF( ABS( NGPMIN-NGNMIN ).EQ.1 ) THEN + LEMIN = MAX( NGPMIN, NGNMIN ) +* ( Twos-complement machines, no gradual underflow; +* e.g., CYBER 205 ) + ELSE + LEMIN = MIN( NGPMIN, NGNMIN ) +* ( A guess; no known machine ) + IWARN = .TRUE. + END IF +* + ELSE IF( ( ABS( NGPMIN-NGNMIN ).EQ.1 ) .AND. + $ ( GPMIN.EQ.GNMIN ) ) THEN + IF( ( GPMIN-MIN( NGPMIN, NGNMIN ) ).EQ.3 ) THEN + LEMIN = MAX( NGPMIN, NGNMIN ) - 1 + LT +* ( Twos-complement machines with gradual underflow; +* no known machine ) + ELSE + LEMIN = MIN( NGPMIN, NGNMIN ) +* ( A guess; no known machine ) + IWARN = .TRUE. + END IF +* + ELSE + LEMIN = MIN( NGPMIN, NGNMIN, GPMIN, GNMIN ) +* ( A guess; no known machine ) + IWARN = .TRUE. + END IF +*** +* Comment out this if block if EMIN is ok + IF( IWARN ) THEN + FIRST = .TRUE. + WRITE( 6, FMT = 9999 )LEMIN + END IF +*** +* +* Assume IEEE arithmetic if we found denormalised numbers above, +* or if arithmetic seems to round in the IEEE style, determined +* in routine DLAMC1. A true IEEE machine should have both things +* true; however, faulty machines may have one or the other. +* + IEEE = IEEE .OR. LIEEE1 +* +* Compute RMIN by successive division by BETA. We could compute +* RMIN as BASE**( EMIN - 1 ), but some machines underflow during +* this computation. +* + LRMIN = 1 + DO 30 I = 1, 1 - LEMIN + LRMIN = DLAMC3( LRMIN*RBASE, ZERO ) + 30 CONTINUE +* +* Finally, call DLAMC5 to compute EMAX and RMAX. +* + CALL DLAMC5( LBETA, LT, LEMIN, IEEE, LEMAX, LRMAX ) + END IF +* + BETA = LBETA + T = LT + RND = LRND + EPS = LEPS + EMIN = LEMIN + RMIN = LRMIN + EMAX = LEMAX + RMAX = LRMAX +* + RETURN +* + 9999 FORMAT( / / ' WARNING. The value EMIN may be incorrect:-', + $ ' EMIN = ', I8, / + $ ' If, after inspection, the value EMIN looks', + $ ' acceptable please comment out ', + $ / ' the IF block as marked within the code of routine', + $ ' DLAMC2,', / ' otherwise supply EMIN explicitly.', / ) +* +* End of DLAMC2 +* + END +* +************************************************************************ +* + DOUBLE PRECISION FUNCTION DLAMC3( A, B ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + DOUBLE PRECISION A, B +* .. +* +* Purpose +* ======= +* +* DLAMC3 is intended to force A and B to be stored prior to doing +* the addition of A and B , for use in situations where optimizers +* might hold one of these in a register. +* +* Arguments +* ========= +* +* A, B (input) DOUBLE PRECISION +* The values A and B. +* +* ===================================================================== +* +* .. Executable Statements .. +* + DLAMC3 = A + B +* + RETURN +* +* End of DLAMC3 +* + END +* +************************************************************************ +* + SUBROUTINE DLAMC4( EMIN, START, BASE ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + INTEGER BASE, EMIN + DOUBLE PRECISION START +* .. +* +* Purpose +* ======= +* +* DLAMC4 is a service routine for DLAMC2. +* +* Arguments +* ========= +* +* EMIN (output) EMIN +* The minimum exponent before (gradual) underflow, computed by +* setting A = START and dividing by BASE until the previous A +* can not be recovered. +* +* START (input) DOUBLE PRECISION +* The starting point for determining EMIN. +* +* BASE (input) INTEGER +* The base of the machine. +* +* ===================================================================== +* +* .. Local Scalars .. + INTEGER I + DOUBLE PRECISION A, B1, B2, C1, C2, D1, D2, ONE, RBASE, ZERO +* .. +* .. External Functions .. + DOUBLE PRECISION DLAMC3 + EXTERNAL DLAMC3 +* .. +* .. Executable Statements .. +* + A = START + ONE = 1 + RBASE = ONE / BASE + ZERO = 0 + EMIN = 1 + B1 = DLAMC3( A*RBASE, ZERO ) + C1 = A + C2 = A + D1 = A + D2 = A +*+ WHILE( ( C1.EQ.A ).AND.( C2.EQ.A ).AND. +* $ ( D1.EQ.A ).AND.( D2.EQ.A ) )LOOP + 10 CONTINUE + IF( ( C1.EQ.A ) .AND. ( C2.EQ.A ) .AND. ( D1.EQ.A ) .AND. + $ ( D2.EQ.A ) ) THEN + EMIN = EMIN - 1 + A = B1 + B1 = DLAMC3( A / BASE, ZERO ) + C1 = DLAMC3( B1*BASE, ZERO ) + D1 = ZERO + DO 20 I = 1, BASE + D1 = D1 + B1 + 20 CONTINUE + B2 = DLAMC3( A*RBASE, ZERO ) + C2 = DLAMC3( B2 / RBASE, ZERO ) + D2 = ZERO + DO 30 I = 1, BASE + D2 = D2 + B2 + 30 CONTINUE + GO TO 10 + END IF +*+ END WHILE +* + RETURN +* +* End of DLAMC4 +* + END +* +************************************************************************ +* + SUBROUTINE DLAMC5( BETA, P, EMIN, IEEE, EMAX, RMAX ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + LOGICAL IEEE + INTEGER BETA, EMAX, EMIN, P + DOUBLE PRECISION RMAX +* .. +* +* Purpose +* ======= +* +* DLAMC5 attempts to compute RMAX, the largest machine floating-point +* number, without overflow. It assumes that EMAX + abs(EMIN) sum +* approximately to a power of 2. It will fail on machines where this +* assumption does not hold, for example, the Cyber 205 (EMIN = -28625, +* EMAX = 28718). It will also fail if the value supplied for EMIN is +* too large (i.e. too close to zero), probably with overflow. +* +* Arguments +* ========= +* +* BETA (input) INTEGER +* The base of floating-point arithmetic. +* +* P (input) INTEGER +* The number of base BETA digits in the mantissa of a +* floating-point value. +* +* EMIN (input) INTEGER +* The minimum exponent before (gradual) underflow. +* +* IEEE (input) LOGICAL +* A logical flag specifying whether or not the arithmetic +* system is thought to comply with the IEEE standard. +* +* EMAX (output) INTEGER +* The largest exponent before overflow +* +* RMAX (output) DOUBLE PRECISION +* The largest machine floating-point number. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ZERO, ONE + PARAMETER ( ZERO = 0.0D0, ONE = 1.0D0 ) +* .. +* .. Local Scalars .. + INTEGER EXBITS, EXPSUM, I, LEXP, NBITS, TRY, UEXP + DOUBLE PRECISION OLDY, RECBAS, Y, Z +* .. +* .. External Functions .. + DOUBLE PRECISION DLAMC3 + EXTERNAL DLAMC3 +* .. +* .. Intrinsic Functions .. + INTRINSIC MOD +* .. +* .. Executable Statements .. +* +* First compute LEXP and UEXP, two powers of 2 that bound +* abs(EMIN). We then assume that EMAX + abs(EMIN) will sum +* approximately to the bound that is closest to abs(EMIN). +* (EMAX is the exponent of the required number RMAX). +* + LEXP = 1 + EXBITS = 1 + 10 CONTINUE + TRY = LEXP*2 + IF( TRY.LE.( -EMIN ) ) THEN + LEXP = TRY + EXBITS = EXBITS + 1 + GO TO 10 + END IF + IF( LEXP.EQ.-EMIN ) THEN + UEXP = LEXP + ELSE + UEXP = TRY + EXBITS = EXBITS + 1 + END IF +* +* Now -LEXP is less than or equal to EMIN, and -UEXP is greater +* than or equal to EMIN. EXBITS is the number of bits needed to +* store the exponent. +* + IF( ( UEXP+EMIN ).GT.( -LEXP-EMIN ) ) THEN + EXPSUM = 2*LEXP + ELSE + EXPSUM = 2*UEXP + END IF +* +* EXPSUM is the exponent range, approximately equal to +* EMAX - EMIN + 1 . +* + EMAX = EXPSUM + EMIN - 1 + NBITS = 1 + EXBITS + P +* +* NBITS is the total number of bits needed to store a +* floating-point number. +* + IF( ( MOD( NBITS, 2 ).EQ.1 ) .AND. ( BETA.EQ.2 ) ) THEN +* +* Either there are an odd number of bits used to store a +* floating-point number, which is unlikely, or some bits are +* not used in the representation of numbers, which is possible, +* (e.g. Cray machines) or the mantissa has an implicit bit, +* (e.g. IEEE machines, Dec Vax machines), which is perhaps the +* most likely. We have to assume the last alternative. +* If this is true, then we need to reduce EMAX by one because +* there must be some way of representing zero in an implicit-bit +* system. On machines like Cray, we are reducing EMAX by one +* unnecessarily. +* + EMAX = EMAX - 1 + END IF +* + IF( IEEE ) THEN +* +* Assume we are on an IEEE machine which reserves one exponent +* for infinity and NaN. +* + EMAX = EMAX - 1 + END IF +* +* Now create RMAX, the largest machine number, which should +* be equal to (1.0 - BETA**(-P)) * BETA**EMAX . +* +* First compute 1.0 - BETA**(-P), being careful that the +* result is less than 1.0 . +* + RECBAS = ONE / BETA + Z = BETA - ONE + Y = ZERO + DO 20 I = 1, P + Z = Z*RECBAS + IF( Y.LT.ONE ) + $ OLDY = Y + Y = DLAMC3( Y, Z ) + 20 CONTINUE + IF( Y.GE.ONE ) + $ Y = OLDY +* +* Now multiply by BETA**EMAX to get RMAX. +* + DO 30 I = 1, EMAX + Y = DLAMC3( Y*BETA, ZERO ) + 30 CONTINUE +* + RMAX = Y + RETURN +* +* End of DLAMC5 +* + END + DOUBLE PRECISION FUNCTION DLANGE( NORM, M, N, A, LDA, WORK ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + CHARACTER NORM + INTEGER LDA, M, N +* .. +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), WORK( * ) +* .. +* +* Purpose +* ======= +* +* DLANGE returns the value of the one norm, or the Frobenius norm, or +* the infinity norm, or the element of largest absolute value of a +* real matrix A. +* +* Description +* =========== +* +* DLANGE returns the value +* +* DLANGE = ( max(abs(A(i,j))), NORM = 'M' or 'm' +* ( +* ( norm1(A), NORM = '1', 'O' or 'o' +* ( +* ( normI(A), NORM = 'I' or 'i' +* ( +* ( normF(A), NORM = 'F', 'f', 'E' or 'e' +* +* where norm1 denotes the one norm of a matrix (maximum column sum), +* normI denotes the infinity norm of a matrix (maximum row sum) and +* normF denotes the Frobenius norm of a matrix (square root of sum of +* squares). Note that max(abs(A(i,j))) is not a matrix norm. +* +* Arguments +* ========= +* +* NORM (input) CHARACTER*1 +* Specifies the value to be returned in DLANGE as described +* above. +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0. When M = 0, +* DLANGE is set to zero. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0. When N = 0, +* DLANGE is set to zero. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The m by n matrix A. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(M,1). +* +* WORK (workspace) DOUBLE PRECISION array, dimension (LWORK), +* where LWORK >= M when NORM = 'I'; otherwise, WORK is not +* referenced. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER I, J + DOUBLE PRECISION SCALE, SUM, VALUE +* .. +* .. External Subroutines .. + EXTERNAL DLASSQ +* .. +* .. External Functions .. + LOGICAL LSAME + EXTERNAL LSAME +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX, MIN, SQRT +* .. +* .. Executable Statements .. +* + IF( MIN( M, N ).EQ.0 ) THEN + VALUE = ZERO + ELSE IF( LSAME( NORM, 'M' ) ) THEN +* +* Find max(abs(A(i,j))). +* + VALUE = ZERO + DO 20 J = 1, N + DO 10 I = 1, M + VALUE = MAX( VALUE, ABS( A( I, J ) ) ) + 10 CONTINUE + 20 CONTINUE + ELSE IF( ( LSAME( NORM, 'O' ) ) .OR. ( NORM.EQ.'1' ) ) THEN +* +* Find norm1(A). +* + VALUE = ZERO + DO 40 J = 1, N + SUM = ZERO + DO 30 I = 1, M + SUM = SUM + ABS( A( I, J ) ) + 30 CONTINUE + VALUE = MAX( VALUE, SUM ) + 40 CONTINUE + ELSE IF( LSAME( NORM, 'I' ) ) THEN +* +* Find normI(A). +* + DO 50 I = 1, M + WORK( I ) = ZERO + 50 CONTINUE + DO 70 J = 1, N + DO 60 I = 1, M + WORK( I ) = WORK( I ) + ABS( A( I, J ) ) + 60 CONTINUE + 70 CONTINUE + VALUE = ZERO + DO 80 I = 1, M + VALUE = MAX( VALUE, WORK( I ) ) + 80 CONTINUE + ELSE IF( ( LSAME( NORM, 'F' ) ) .OR. ( LSAME( NORM, 'E' ) ) ) THEN +* +* Find normF(A). +* + SCALE = ZERO + SUM = ONE + DO 90 J = 1, N + CALL DLASSQ( M, A( 1, J ), 1, SCALE, SUM ) + 90 CONTINUE + VALUE = SCALE*SQRT( SUM ) + END IF +* + DLANGE = VALUE + RETURN +* +* End of DLANGE +* + END + DOUBLE PRECISION FUNCTION DLANTR( NORM, UPLO, DIAG, M, N, A, LDA, + $ WORK ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + CHARACTER DIAG, NORM, UPLO + INTEGER LDA, M, N +* .. +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), WORK( * ) +* .. +* +* Purpose +* ======= +* +* DLANTR returns the value of the one norm, or the Frobenius norm, or +* the infinity norm, or the element of largest absolute value of a +* trapezoidal or triangular matrix A. +* +* Description +* =========== +* +* DLANTR returns the value +* +* DLANTR = ( max(abs(A(i,j))), NORM = 'M' or 'm' +* ( +* ( norm1(A), NORM = '1', 'O' or 'o' +* ( +* ( normI(A), NORM = 'I' or 'i' +* ( +* ( normF(A), NORM = 'F', 'f', 'E' or 'e' +* +* where norm1 denotes the one norm of a matrix (maximum column sum), +* normI denotes the infinity norm of a matrix (maximum row sum) and +* normF denotes the Frobenius norm of a matrix (square root of sum of +* squares). Note that max(abs(A(i,j))) is not a matrix norm. +* +* Arguments +* ========= +* +* NORM (input) CHARACTER*1 +* Specifies the value to be returned in DLANTR as described +* above. +* +* UPLO (input) CHARACTER*1 +* Specifies whether the matrix A is upper or lower trapezoidal. +* = 'U': Upper trapezoidal +* = 'L': Lower trapezoidal +* Note that A is triangular instead of trapezoidal if M = N. +* +* DIAG (input) CHARACTER*1 +* Specifies whether or not the matrix A has unit diagonal. +* = 'N': Non-unit diagonal +* = 'U': Unit diagonal +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0, and if +* UPLO = 'U', M <= N. When M = 0, DLANTR is set to zero. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0, and if +* UPLO = 'L', N <= M. When N = 0, DLANTR is set to zero. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The trapezoidal matrix A (A is triangular if M = N). +* If UPLO = 'U', the leading m by n upper trapezoidal part of +* the array A contains the upper trapezoidal matrix, and the +* strictly lower triangular part of A is not referenced. +* If UPLO = 'L', the leading m by n lower trapezoidal part of +* the array A contains the lower trapezoidal matrix, and the +* strictly upper triangular part of A is not referenced. Note +* that when DIAG = 'U', the diagonal elements of A are not +* referenced and are assumed to be one. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(M,1). +* +* WORK (workspace) DOUBLE PRECISION array, dimension (LWORK), +* where LWORK >= M when NORM = 'I'; otherwise, WORK is not +* referenced. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL UDIAG + INTEGER I, J + DOUBLE PRECISION SCALE, SUM, VALUE +* .. +* .. External Subroutines .. + EXTERNAL DLASSQ +* .. +* .. External Functions .. + LOGICAL LSAME + EXTERNAL LSAME +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX, MIN, SQRT +* .. +* .. Executable Statements .. +* + IF( MIN( M, N ).EQ.0 ) THEN + VALUE = ZERO + ELSE IF( LSAME( NORM, 'M' ) ) THEN +* +* Find max(abs(A(i,j))). +* + IF( LSAME( DIAG, 'U' ) ) THEN + VALUE = ONE + IF( LSAME( UPLO, 'U' ) ) THEN + DO 20 J = 1, N + DO 10 I = 1, MIN( M, J-1 ) + VALUE = MAX( VALUE, ABS( A( I, J ) ) ) + 10 CONTINUE + 20 CONTINUE + ELSE + DO 40 J = 1, N + DO 30 I = J + 1, M + VALUE = MAX( VALUE, ABS( A( I, J ) ) ) + 30 CONTINUE + 40 CONTINUE + END IF + ELSE + VALUE = ZERO + IF( LSAME( UPLO, 'U' ) ) THEN + DO 60 J = 1, N + DO 50 I = 1, MIN( M, J ) + VALUE = MAX( VALUE, ABS( A( I, J ) ) ) + 50 CONTINUE + 60 CONTINUE + ELSE + DO 80 J = 1, N + DO 70 I = J, M + VALUE = MAX( VALUE, ABS( A( I, J ) ) ) + 70 CONTINUE + 80 CONTINUE + END IF + END IF + ELSE IF( ( LSAME( NORM, 'O' ) ) .OR. ( NORM.EQ.'1' ) ) THEN +* +* Find norm1(A). +* + VALUE = ZERO + UDIAG = LSAME( DIAG, 'U' ) + IF( LSAME( UPLO, 'U' ) ) THEN + DO 110 J = 1, N + IF( ( UDIAG ) .AND. ( J.LE.M ) ) THEN + SUM = ONE + DO 90 I = 1, J - 1 + SUM = SUM + ABS( A( I, J ) ) + 90 CONTINUE + ELSE + SUM = ZERO + DO 100 I = 1, MIN( M, J ) + SUM = SUM + ABS( A( I, J ) ) + 100 CONTINUE + END IF + VALUE = MAX( VALUE, SUM ) + 110 CONTINUE + ELSE + DO 140 J = 1, N + IF( UDIAG ) THEN + SUM = ONE + DO 120 I = J + 1, M + SUM = SUM + ABS( A( I, J ) ) + 120 CONTINUE + ELSE + SUM = ZERO + DO 130 I = J, M + SUM = SUM + ABS( A( I, J ) ) + 130 CONTINUE + END IF + VALUE = MAX( VALUE, SUM ) + 140 CONTINUE + END IF + ELSE IF( LSAME( NORM, 'I' ) ) THEN +* +* Find normI(A). +* + IF( LSAME( UPLO, 'U' ) ) THEN + IF( LSAME( DIAG, 'U' ) ) THEN + DO 150 I = 1, M + WORK( I ) = ONE + 150 CONTINUE + DO 170 J = 1, N + DO 160 I = 1, MIN( M, J-1 ) + WORK( I ) = WORK( I ) + ABS( A( I, J ) ) + 160 CONTINUE + 170 CONTINUE + ELSE + DO 180 I = 1, M + WORK( I ) = ZERO + 180 CONTINUE + DO 200 J = 1, N + DO 190 I = 1, MIN( M, J ) + WORK( I ) = WORK( I ) + ABS( A( I, J ) ) + 190 CONTINUE + 200 CONTINUE + END IF + ELSE + IF( LSAME( DIAG, 'U' ) ) THEN + DO 210 I = 1, N + WORK( I ) = ONE + 210 CONTINUE + DO 220 I = N + 1, M + WORK( I ) = ZERO + 220 CONTINUE + DO 240 J = 1, N + DO 230 I = J + 1, M + WORK( I ) = WORK( I ) + ABS( A( I, J ) ) + 230 CONTINUE + 240 CONTINUE + ELSE + DO 250 I = 1, M + WORK( I ) = ZERO + 250 CONTINUE + DO 270 J = 1, N + DO 260 I = J, M + WORK( I ) = WORK( I ) + ABS( A( I, J ) ) + 260 CONTINUE + 270 CONTINUE + END IF + END IF + VALUE = ZERO + DO 280 I = 1, M + VALUE = MAX( VALUE, WORK( I ) ) + 280 CONTINUE + ELSE IF( ( LSAME( NORM, 'F' ) ) .OR. ( LSAME( NORM, 'E' ) ) ) THEN +* +* Find normF(A). +* + IF( LSAME( UPLO, 'U' ) ) THEN + IF( LSAME( DIAG, 'U' ) ) THEN + SCALE = ONE + SUM = MIN( M, N ) + DO 290 J = 2, N + CALL DLASSQ( MIN( M, J-1 ), A( 1, J ), 1, SCALE, SUM ) + 290 CONTINUE + ELSE + SCALE = ZERO + SUM = ONE + DO 300 J = 1, N + CALL DLASSQ( MIN( M, J ), A( 1, J ), 1, SCALE, SUM ) + 300 CONTINUE + END IF + ELSE + IF( LSAME( DIAG, 'U' ) ) THEN + SCALE = ONE + SUM = MIN( M, N ) + DO 310 J = 1, N + CALL DLASSQ( M-J, A( MIN( M, J+1 ), J ), 1, SCALE, + $ SUM ) + 310 CONTINUE + ELSE + SCALE = ZERO + SUM = ONE + DO 320 J = 1, N + CALL DLASSQ( M-J+1, A( J, J ), 1, SCALE, SUM ) + 320 CONTINUE + END IF + END IF + VALUE = SCALE*SQRT( SUM ) + END IF +* + DLANTR = VALUE + RETURN +* +* End of DLANTR +* + END + SUBROUTINE DLAQGE( M, N, A, LDA, R, C, ROWCND, COLCND, AMAX, + $ EQUED ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* February 29, 1992 +* +* .. Scalar Arguments .. + CHARACTER EQUED + INTEGER LDA, M, N + DOUBLE PRECISION AMAX, COLCND, ROWCND +* .. +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), C( * ), R( * ) +* .. +* +* Purpose +* ======= +* +* DLAQGE equilibrates a general M by N matrix A using the row and +* scaling factors in the vectors R and C. +* +* Arguments +* ========= +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0. +* +* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) +* On entry, the M by N matrix A. +* On exit, the equilibrated matrix. See EQUED for the form of +* the equilibrated matrix. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(M,1). +* +* R (input) DOUBLE PRECISION array, dimension (M) +* The row scale factors for A. +* +* C (input) DOUBLE PRECISION array, dimension (N) +* The column scale factors for A. +* +* ROWCND (input) DOUBLE PRECISION +* Ratio of the smallest R(i) to the largest R(i). +* +* COLCND (input) DOUBLE PRECISION +* Ratio of the smallest C(i) to the largest C(i). +* +* AMAX (input) DOUBLE PRECISION +* Absolute value of largest matrix entry. +* +* EQUED (output) CHARACTER*1 +* Specifies the form of equilibration that was done. +* = 'N': No equilibration +* = 'R': Row equilibration, i.e., A has been premultiplied by +* diag(R). +* = 'C': Column equilibration, i.e., A has been postmultiplied +* by diag(C). +* = 'B': Both row and column equilibration, i.e., A has been +* replaced by diag(R) * A * diag(C). +* +* Internal Parameters +* =================== +* +* THRESH is a threshold value used to decide if row or column scaling +* should be done based on the ratio of the row or column scaling +* factors. If ROWCND < THRESH, row scaling is done, and if +* COLCND < THRESH, column scaling is done. +* +* LARGE and SMALL are threshold values used to decide if row scaling +* should be done based on the absolute size of the largest matrix +* element. If AMAX > LARGE or AMAX < SMALL, row scaling is done. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, THRESH + PARAMETER ( ONE = 1.0D+0, THRESH = 0.1D+0 ) +* .. +* .. Local Scalars .. + INTEGER I, J + DOUBLE PRECISION CJ, LARGE, SMALL +* .. +* .. External Functions .. + DOUBLE PRECISION DLAMCH + EXTERNAL DLAMCH +* .. +* .. Executable Statements .. +* +* Quick return if possible +* + IF( M.LE.0 .OR. N.LE.0 ) THEN + EQUED = 'N' + RETURN + END IF +* +* Initialize LARGE and SMALL. +* + SMALL = DLAMCH( 'Safe minimum' ) / DLAMCH( 'Precision' ) + LARGE = ONE / SMALL +* + IF( ROWCND.GE.THRESH .AND. AMAX.GE.SMALL .AND. AMAX.LE.LARGE ) + $ THEN +* +* No row scaling +* + IF( COLCND.GE.THRESH ) THEN +* +* No column scaling +* + EQUED = 'N' + ELSE +* +* Column scaling +* + DO 20 J = 1, N + CJ = C( J ) + DO 10 I = 1, M + A( I, J ) = CJ*A( I, J ) + 10 CONTINUE + 20 CONTINUE + EQUED = 'C' + END IF + ELSE IF( COLCND.GE.THRESH ) THEN +* +* Row scaling, no column scaling +* + DO 40 J = 1, N + DO 30 I = 1, M + A( I, J ) = R( I )*A( I, J ) + 30 CONTINUE + 40 CONTINUE + EQUED = 'R' + ELSE +* +* Row and column scaling +* + DO 60 J = 1, N + CJ = C( J ) + DO 50 I = 1, M + A( I, J ) = CJ*R( I )*A( I, J ) + 50 CONTINUE + 60 CONTINUE + EQUED = 'B' + END IF +* + RETURN +* +* End of DLAQGE +* + END + SUBROUTINE DLASSQ( N, X, INCX, SCALE, SUMSQ ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1999 +* +* .. Scalar Arguments .. + INTEGER INCX, N + DOUBLE PRECISION SCALE, SUMSQ +* .. +* .. Array Arguments .. + DOUBLE PRECISION X( * ) +* .. +* +* Purpose +* ======= +* +* DLASSQ returns the values scl and smsq such that +* +* ( scl**2 )*smsq = x( 1 )**2 +...+ x( n )**2 + ( scale**2 )*sumsq, +* +* where x( i ) = X( 1 + ( i - 1 )*INCX ). The value of sumsq is +* assumed to be non-negative and scl returns the value +* +* scl = max( scale, abs( x( i ) ) ). +* +* scale and sumsq must be supplied in SCALE and SUMSQ and +* scl and smsq are overwritten on SCALE and SUMSQ respectively. +* +* The routine makes only one pass through the vector x. +* +* Arguments +* ========= +* +* N (input) INTEGER +* The number of elements to be used from the vector X. +* +* X (input) DOUBLE PRECISION array, dimension (N) +* The vector for which a scaled sum of squares is computed. +* x( i ) = X( 1 + ( i - 1 )*INCX ), 1 <= i <= n. +* +* INCX (input) INTEGER +* The increment between successive values of the vector X. +* INCX > 0. +* +* SCALE (input/output) DOUBLE PRECISION +* On entry, the value scale in the equation above. +* On exit, SCALE is overwritten with scl , the scaling factor +* for the sum of squares. +* +* SUMSQ (input/output) DOUBLE PRECISION +* On entry, the value sumsq in the equation above. +* On exit, SUMSQ is overwritten with smsq , the basic sum of +* squares from which scl has been factored out. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ZERO + PARAMETER ( ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER IX + DOUBLE PRECISION ABSXI +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS +* .. +* .. Executable Statements .. +* + IF( N.GT.0 ) THEN + DO 10 IX = 1, 1 + ( N-1 )*INCX, INCX + IF( X( IX ).NE.ZERO ) THEN + ABSXI = ABS( X( IX ) ) + IF( SCALE.LT.ABSXI ) THEN + SUMSQ = 1 + SUMSQ*( SCALE / ABSXI )**2 + SCALE = ABSXI + ELSE + SUMSQ = SUMSQ + ( ABSXI / SCALE )**2 + END IF + END IF + 10 CONTINUE + END IF + RETURN +* +* End of DLASSQ +* + END + SUBROUTINE DLASWP( N, A, LDA, K1, K2, IPIV, INCX ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1999 +* +* .. Scalar Arguments .. + INTEGER INCX, K1, K2, LDA, N +* .. +* .. Array Arguments .. + INTEGER IPIV( * ) + DOUBLE PRECISION A( LDA, * ) +* .. +* +* Purpose +* ======= +* +* DLASWP performs a series of row interchanges on the matrix A. +* One row interchange is initiated for each of rows K1 through K2 of A. +* +* Arguments +* ========= +* +* N (input) INTEGER +* The number of columns of the matrix A. +* +* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) +* On entry, the matrix of column dimension N to which the row +* interchanges will be applied. +* On exit, the permuted matrix. +* +* LDA (input) INTEGER +* The leading dimension of the array A. +* +* K1 (input) INTEGER +* The first element of IPIV for which a row interchange will +* be done. +* +* K2 (input) INTEGER +* The last element of IPIV for which a row interchange will +* be done. +* +* IPIV (input) INTEGER array, dimension (M*abs(INCX)) +* The vector of pivot indices. Only the elements in positions +* K1 through K2 of IPIV are accessed. +* IPIV(K) = L implies rows K and L are to be interchanged. +* +* INCX (input) INTEGER +* The increment between successive values of IPIV. If IPIV +* is negative, the pivots are applied in reverse order. +* +* Further Details +* =============== +* +* Modified by +* R. C. Whaley, Computer Science Dept., Univ. of Tenn., Knoxville, USA +* +* ===================================================================== +* +* .. Local Scalars .. + INTEGER I, I1, I2, INC, IP, IX, IX0, J, K, N32 + DOUBLE PRECISION TEMP +* .. +* .. Executable Statements .. +* +* Interchange row I with row IPIV(I) for each of rows K1 through K2. +* + IF( INCX.GT.0 ) THEN + IX0 = K1 + I1 = K1 + I2 = K2 + INC = 1 + ELSE IF( INCX.LT.0 ) THEN + IX0 = 1 + ( 1-K2 )*INCX + I1 = K2 + I2 = K1 + INC = -1 + ELSE + RETURN + END IF +* + N32 = ( N / 32 )*32 + IF( N32.NE.0 ) THEN + DO 30 J = 1, N32, 32 + IX = IX0 + DO 20 I = I1, I2, INC + IP = IPIV( IX ) + IF( IP.NE.I ) THEN + DO 10 K = J, J + 31 + TEMP = A( I, K ) + A( I, K ) = A( IP, K ) + A( IP, K ) = TEMP + 10 CONTINUE + END IF + IX = IX + INCX + 20 CONTINUE + 30 CONTINUE + END IF + IF( N32.NE.N ) THEN + N32 = N32 + 1 + IX = IX0 + DO 50 I = I1, I2, INC + IP = IPIV( IX ) + IF( IP.NE.I ) THEN + DO 40 K = N32, N + TEMP = A( I, K ) + A( I, K ) = A( IP, K ) + A( IP, K ) = TEMP + 40 CONTINUE + END IF + IX = IX + INCX + 50 CONTINUE + END IF +* + RETURN +* +* End of DLASWP +* + END + SUBROUTINE DLATRS( UPLO, TRANS, DIAG, NORMIN, N, A, LDA, X, SCALE, + $ CNORM, INFO ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1992 +* +* .. Scalar Arguments .. + CHARACTER DIAG, NORMIN, TRANS, UPLO + INTEGER INFO, LDA, N + DOUBLE PRECISION SCALE +* .. +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), CNORM( * ), X( * ) +* .. +* +* Purpose +* ======= +* +* DLATRS solves one of the triangular systems +* +* A *x = s*b or A'*x = s*b +* +* with scaling to prevent overflow. Here A is an upper or lower +* triangular matrix, A' denotes the transpose of A, x and b are +* n-element vectors, and s is a scaling factor, usually less than +* or equal to 1, chosen so that the components of x will be less than +* the overflow threshold. If the unscaled problem will not cause +* overflow, the Level 2 BLAS routine DTRSV is called. If the matrix A +* is singular (A(j,j) = 0 for some j), then s is set to 0 and a +* non-trivial solution to A*x = 0 is returned. +* +* Arguments +* ========= +* +* UPLO (input) CHARACTER*1 +* Specifies whether the matrix A is upper or lower triangular. +* = 'U': Upper triangular +* = 'L': Lower triangular +* +* TRANS (input) CHARACTER*1 +* Specifies the operation applied to A. +* = 'N': Solve A * x = s*b (No transpose) +* = 'T': Solve A'* x = s*b (Transpose) +* = 'C': Solve A'* x = s*b (Conjugate transpose = Transpose) +* +* DIAG (input) CHARACTER*1 +* Specifies whether or not the matrix A is unit triangular. +* = 'N': Non-unit triangular +* = 'U': Unit triangular +* +* NORMIN (input) CHARACTER*1 +* Specifies whether CNORM has been set or not. +* = 'Y': CNORM contains the column norms on entry +* = 'N': CNORM is not set on entry. On exit, the norms will +* be computed and stored in CNORM. +* +* N (input) INTEGER +* The order of the matrix A. N >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The triangular matrix A. If UPLO = 'U', the leading n by n +* upper triangular part of the array A contains the upper +* triangular matrix, and the strictly lower triangular part of +* A is not referenced. If UPLO = 'L', the leading n by n lower +* triangular part of the array A contains the lower triangular +* matrix, and the strictly upper triangular part of A is not +* referenced. If DIAG = 'U', the diagonal elements of A are +* also not referenced and are assumed to be 1. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max (1,N). +* +* X (input/output) DOUBLE PRECISION array, dimension (N) +* On entry, the right hand side b of the triangular system. +* On exit, X is overwritten by the solution vector x. +* +* SCALE (output) DOUBLE PRECISION +* The scaling factor s for the triangular system +* A * x = s*b or A'* x = s*b. +* If SCALE = 0, the matrix A is singular or badly scaled, and +* the vector x is an exact or approximate solution to A*x = 0. +* +* CNORM (input or output) DOUBLE PRECISION array, dimension (N) +* +* If NORMIN = 'Y', CNORM is an input argument and CNORM(j) +* contains the norm of the off-diagonal part of the j-th column +* of A. If TRANS = 'N', CNORM(j) must be greater than or equal +* to the infinity-norm, and if TRANS = 'T' or 'C', CNORM(j) +* must be greater than or equal to the 1-norm. +* +* If NORMIN = 'N', CNORM is an output argument and CNORM(j) +* returns the 1-norm of the offdiagonal part of the j-th column +* of A. +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -k, the k-th argument had an illegal value +* +* Further Details +* ======= ======= +* +* A rough bound on x is computed; if that is less than overflow, DTRSV +* is called, otherwise, specific code is used which checks for possible +* overflow or divide-by-zero at every operation. +* +* A columnwise scheme is used for solving A*x = b. The basic algorithm +* if A is lower triangular is +* +* x[1:n] := b[1:n] +* for j = 1, ..., n +* x(j) := x(j) / A(j,j) +* x[j+1:n] := x[j+1:n] - x(j) * A[j+1:n,j] +* end +* +* Define bounds on the components of x after j iterations of the loop: +* M(j) = bound on x[1:j] +* G(j) = bound on x[j+1:n] +* Initially, let M(0) = 0 and G(0) = max{x(i), i=1,...,n}. +* +* Then for iteration j+1 we have +* M(j+1) <= G(j) / | A(j+1,j+1) | +* G(j+1) <= G(j) + M(j+1) * | A[j+2:n,j+1] | +* <= G(j) ( 1 + CNORM(j+1) / | A(j+1,j+1) | ) +* +* where CNORM(j+1) is greater than or equal to the infinity-norm of +* column j+1 of A, not counting the diagonal. Hence +* +* G(j) <= G(0) product ( 1 + CNORM(i) / | A(i,i) | ) +* 1<=i<=j +* and +* +* |x(j)| <= ( G(0) / |A(j,j)| ) product ( 1 + CNORM(i) / |A(i,i)| ) +* 1<=i< j +* +* Since |x(j)| <= M(j), we use the Level 2 BLAS routine DTRSV if the +* reciprocal of the largest M(j), j=1,..,n, is larger than +* max(underflow, 1/overflow). +* +* The bound on x(j) is also used to determine when a step in the +* columnwise method can be performed without fear of overflow. If +* the computed bound is greater than a large constant, x is scaled to +* prevent overflow, but if the bound overflows, x is set to 0, x(j) to +* 1, and scale to 0, and a non-trivial solution to A*x = 0 is found. +* +* Similarly, a row-wise scheme is used to solve A'*x = b. The basic +* algorithm for A upper triangular is +* +* for j = 1, ..., n +* x(j) := ( b(j) - A[1:j-1,j]' * x[1:j-1] ) / A(j,j) +* end +* +* We simultaneously compute two bounds +* G(j) = bound on ( b(i) - A[1:i-1,i]' * x[1:i-1] ), 1<=i<=j +* M(j) = bound on x(i), 1<=i<=j +* +* The initial values are G(0) = 0, M(0) = max{b(i), i=1,..,n}, and we +* add the constraint G(j) >= G(j-1) and M(j) >= M(j-1) for j >= 1. +* Then the bound on x(j) is +* +* M(j) <= M(j-1) * ( 1 + CNORM(j) ) / | A(j,j) | +* +* <= M(0) * product ( ( 1 + CNORM(i) ) / |A(i,i)| ) +* 1<=i<=j +* +* and we can safely call DTRSV if 1/M(n) and 1/G(n) are both greater +* than max(underflow, 1/overflow). +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ZERO, HALF, ONE + PARAMETER ( ZERO = 0.0D+0, HALF = 0.5D+0, ONE = 1.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL NOTRAN, NOUNIT, UPPER + INTEGER I, IMAX, J, JFIRST, JINC, JLAST + DOUBLE PRECISION BIGNUM, GROW, REC, SMLNUM, SUMJ, TJJ, TJJS, + $ TMAX, TSCAL, USCAL, XBND, XJ, XMAX +* .. +* .. External Functions .. + LOGICAL LSAME + INTEGER IDAMAX + DOUBLE PRECISION DASUM, DDOT, DLAMCH + EXTERNAL LSAME, IDAMAX, DASUM, DDOT, DLAMCH +* .. +* .. External Subroutines .. + EXTERNAL DAXPY, DSCAL, DTRSV, XERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX, MIN +* .. +* .. Executable Statements .. +* + INFO = 0 + UPPER = LSAME( UPLO, 'U' ) + NOTRAN = LSAME( TRANS, 'N' ) + NOUNIT = LSAME( DIAG, 'N' ) +* +* Test the input parameters. +* + IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN + INFO = -1 + ELSE IF( .NOT.NOTRAN .AND. .NOT.LSAME( TRANS, 'T' ) .AND. .NOT. + $ LSAME( TRANS, 'C' ) ) THEN + INFO = -2 + ELSE IF( .NOT.NOUNIT .AND. .NOT.LSAME( DIAG, 'U' ) ) THEN + INFO = -3 + ELSE IF( .NOT.LSAME( NORMIN, 'Y' ) .AND. .NOT. + $ LSAME( NORMIN, 'N' ) ) THEN + INFO = -4 + ELSE IF( N.LT.0 ) THEN + INFO = -5 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -7 + END IF + IF( INFO.NE.0 ) THEN + CALL XERBLA( 'DLATRS', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( N.EQ.0 ) + $ RETURN +* +* Determine machine dependent parameters to control overflow. +* + SMLNUM = DLAMCH( 'Safe minimum' ) / DLAMCH( 'Precision' ) + BIGNUM = ONE / SMLNUM + SCALE = ONE +* + IF( LSAME( NORMIN, 'N' ) ) THEN +* +* Compute the 1-norm of each column, not including the diagonal. +* + IF( UPPER ) THEN +* +* A is upper triangular. +* + DO 10 J = 1, N + CNORM( J ) = DASUM( J-1, A( 1, J ), 1 ) + 10 CONTINUE + ELSE +* +* A is lower triangular. +* + DO 20 J = 1, N - 1 + CNORM( J ) = DASUM( N-J, A( J+1, J ), 1 ) + 20 CONTINUE + CNORM( N ) = ZERO + END IF + END IF +* +* Scale the column norms by TSCAL if the maximum element in CNORM is +* greater than BIGNUM. +* + IMAX = IDAMAX( N, CNORM, 1 ) + TMAX = CNORM( IMAX ) + IF( TMAX.LE.BIGNUM ) THEN + TSCAL = ONE + ELSE + TSCAL = ONE / ( SMLNUM*TMAX ) + CALL DSCAL( N, TSCAL, CNORM, 1 ) + END IF +* +* Compute a bound on the computed solution vector to see if the +* Level 2 BLAS routine DTRSV can be used. +* + J = IDAMAX( N, X, 1 ) + XMAX = ABS( X( J ) ) + XBND = XMAX + IF( NOTRAN ) THEN +* +* Compute the growth in A * x = b. +* + IF( UPPER ) THEN + JFIRST = N + JLAST = 1 + JINC = -1 + ELSE + JFIRST = 1 + JLAST = N + JINC = 1 + END IF +* + IF( TSCAL.NE.ONE ) THEN + GROW = ZERO + GO TO 50 + END IF +* + IF( NOUNIT ) THEN +* +* A is non-unit triangular. +* +* Compute GROW = 1/G(j) and XBND = 1/M(j). +* Initially, G(0) = max{x(i), i=1,...,n}. +* + GROW = ONE / MAX( XBND, SMLNUM ) + XBND = GROW + DO 30 J = JFIRST, JLAST, JINC +* +* Exit the loop if the growth factor is too small. +* + IF( GROW.LE.SMLNUM ) + $ GO TO 50 +* +* M(j) = G(j-1) / abs(A(j,j)) +* + TJJ = ABS( A( J, J ) ) + XBND = MIN( XBND, MIN( ONE, TJJ )*GROW ) + IF( TJJ+CNORM( J ).GE.SMLNUM ) THEN +* +* G(j) = G(j-1)*( 1 + CNORM(j) / abs(A(j,j)) ) +* + GROW = GROW*( TJJ / ( TJJ+CNORM( J ) ) ) + ELSE +* +* G(j) could overflow, set GROW to 0. +* + GROW = ZERO + END IF + 30 CONTINUE + GROW = XBND + ELSE +* +* A is unit triangular. +* +* Compute GROW = 1/G(j), where G(0) = max{x(i), i=1,...,n}. +* + GROW = MIN( ONE, ONE / MAX( XBND, SMLNUM ) ) + DO 40 J = JFIRST, JLAST, JINC +* +* Exit the loop if the growth factor is too small. +* + IF( GROW.LE.SMLNUM ) + $ GO TO 50 +* +* G(j) = G(j-1)*( 1 + CNORM(j) ) +* + GROW = GROW*( ONE / ( ONE+CNORM( J ) ) ) + 40 CONTINUE + END IF + 50 CONTINUE +* + ELSE +* +* Compute the growth in A' * x = b. +* + IF( UPPER ) THEN + JFIRST = 1 + JLAST = N + JINC = 1 + ELSE + JFIRST = N + JLAST = 1 + JINC = -1 + END IF +* + IF( TSCAL.NE.ONE ) THEN + GROW = ZERO + GO TO 80 + END IF +* + IF( NOUNIT ) THEN +* +* A is non-unit triangular. +* +* Compute GROW = 1/G(j) and XBND = 1/M(j). +* Initially, M(0) = max{x(i), i=1,...,n}. +* + GROW = ONE / MAX( XBND, SMLNUM ) + XBND = GROW + DO 60 J = JFIRST, JLAST, JINC +* +* Exit the loop if the growth factor is too small. +* + IF( GROW.LE.SMLNUM ) + $ GO TO 80 +* +* G(j) = max( G(j-1), M(j-1)*( 1 + CNORM(j) ) ) +* + XJ = ONE + CNORM( J ) + GROW = MIN( GROW, XBND / XJ ) +* +* M(j) = M(j-1)*( 1 + CNORM(j) ) / abs(A(j,j)) +* + TJJ = ABS( A( J, J ) ) + IF( XJ.GT.TJJ ) + $ XBND = XBND*( TJJ / XJ ) + 60 CONTINUE + GROW = MIN( GROW, XBND ) + ELSE +* +* A is unit triangular. +* +* Compute GROW = 1/G(j), where G(0) = max{x(i), i=1,...,n}. +* + GROW = MIN( ONE, ONE / MAX( XBND, SMLNUM ) ) + DO 70 J = JFIRST, JLAST, JINC +* +* Exit the loop if the growth factor is too small. +* + IF( GROW.LE.SMLNUM ) + $ GO TO 80 +* +* G(j) = ( 1 + CNORM(j) )*G(j-1) +* + XJ = ONE + CNORM( J ) + GROW = GROW / XJ + 70 CONTINUE + END IF + 80 CONTINUE + END IF +* + IF( ( GROW*TSCAL ).GT.SMLNUM ) THEN +* +* Use the Level 2 BLAS solve if the reciprocal of the bound on +* elements of X is not too small. +* + CALL DTRSV( UPLO, TRANS, DIAG, N, A, LDA, X, 1 ) + ELSE +* +* Use a Level 1 BLAS solve, scaling intermediate results. +* + IF( XMAX.GT.BIGNUM ) THEN +* +* Scale X so that its components are less than or equal to +* BIGNUM in absolute value. +* + SCALE = BIGNUM / XMAX + CALL DSCAL( N, SCALE, X, 1 ) + XMAX = BIGNUM + END IF +* + IF( NOTRAN ) THEN +* +* Solve A * x = b +* + DO 110 J = JFIRST, JLAST, JINC +* +* Compute x(j) = b(j) / A(j,j), scaling x if necessary. +* + XJ = ABS( X( J ) ) + IF( NOUNIT ) THEN + TJJS = A( J, J )*TSCAL + ELSE + TJJS = TSCAL + IF( TSCAL.EQ.ONE ) + $ GO TO 100 + END IF + TJJ = ABS( TJJS ) + IF( TJJ.GT.SMLNUM ) THEN +* +* abs(A(j,j)) > SMLNUM: +* + IF( TJJ.LT.ONE ) THEN + IF( XJ.GT.TJJ*BIGNUM ) THEN +* +* Scale x by 1/b(j). +* + REC = ONE / XJ + CALL DSCAL( N, REC, X, 1 ) + SCALE = SCALE*REC + XMAX = XMAX*REC + END IF + END IF + X( J ) = X( J ) / TJJS + XJ = ABS( X( J ) ) + ELSE IF( TJJ.GT.ZERO ) THEN +* +* 0 < abs(A(j,j)) <= SMLNUM: +* + IF( XJ.GT.TJJ*BIGNUM ) THEN +* +* Scale x by (1/abs(x(j)))*abs(A(j,j))*BIGNUM +* to avoid overflow when dividing by A(j,j). +* + REC = ( TJJ*BIGNUM ) / XJ + IF( CNORM( J ).GT.ONE ) THEN +* +* Scale by 1/CNORM(j) to avoid overflow when +* multiplying x(j) times column j. +* + REC = REC / CNORM( J ) + END IF + CALL DSCAL( N, REC, X, 1 ) + SCALE = SCALE*REC + XMAX = XMAX*REC + END IF + X( J ) = X( J ) / TJJS + XJ = ABS( X( J ) ) + ELSE +* +* A(j,j) = 0: Set x(1:n) = 0, x(j) = 1, and +* scale = 0, and compute a solution to A*x = 0. +* + DO 90 I = 1, N + X( I ) = ZERO + 90 CONTINUE + X( J ) = ONE + XJ = ONE + SCALE = ZERO + XMAX = ZERO + END IF + 100 CONTINUE +* +* Scale x if necessary to avoid overflow when adding a +* multiple of column j of A. +* + IF( XJ.GT.ONE ) THEN + REC = ONE / XJ + IF( CNORM( J ).GT.( BIGNUM-XMAX )*REC ) THEN +* +* Scale x by 1/(2*abs(x(j))). +* + REC = REC*HALF + CALL DSCAL( N, REC, X, 1 ) + SCALE = SCALE*REC + END IF + ELSE IF( XJ*CNORM( J ).GT.( BIGNUM-XMAX ) ) THEN +* +* Scale x by 1/2. +* + CALL DSCAL( N, HALF, X, 1 ) + SCALE = SCALE*HALF + END IF +* + IF( UPPER ) THEN + IF( J.GT.1 ) THEN +* +* Compute the update +* x(1:j-1) := x(1:j-1) - x(j) * A(1:j-1,j) +* + CALL DAXPY( J-1, -X( J )*TSCAL, A( 1, J ), 1, X, + $ 1 ) + I = IDAMAX( J-1, X, 1 ) + XMAX = ABS( X( I ) ) + END IF + ELSE + IF( J.LT.N ) THEN +* +* Compute the update +* x(j+1:n) := x(j+1:n) - x(j) * A(j+1:n,j) +* + CALL DAXPY( N-J, -X( J )*TSCAL, A( J+1, J ), 1, + $ X( J+1 ), 1 ) + I = J + IDAMAX( N-J, X( J+1 ), 1 ) + XMAX = ABS( X( I ) ) + END IF + END IF + 110 CONTINUE +* + ELSE +* +* Solve A' * x = b +* + DO 160 J = JFIRST, JLAST, JINC +* +* Compute x(j) = b(j) - sum A(k,j)*x(k). +* k<>j +* + XJ = ABS( X( J ) ) + USCAL = TSCAL + REC = ONE / MAX( XMAX, ONE ) + IF( CNORM( J ).GT.( BIGNUM-XJ )*REC ) THEN +* +* If x(j) could overflow, scale x by 1/(2*XMAX). +* + REC = REC*HALF + IF( NOUNIT ) THEN + TJJS = A( J, J )*TSCAL + ELSE + TJJS = TSCAL + END IF + TJJ = ABS( TJJS ) + IF( TJJ.GT.ONE ) THEN +* +* Divide by A(j,j) when scaling x if A(j,j) > 1. +* + REC = MIN( ONE, REC*TJJ ) + USCAL = USCAL / TJJS + END IF + IF( REC.LT.ONE ) THEN + CALL DSCAL( N, REC, X, 1 ) + SCALE = SCALE*REC + XMAX = XMAX*REC + END IF + END IF +* + SUMJ = ZERO + IF( USCAL.EQ.ONE ) THEN +* +* If the scaling needed for A in the dot product is 1, +* call DDOT to perform the dot product. +* + IF( UPPER ) THEN + SUMJ = DDOT( J-1, A( 1, J ), 1, X, 1 ) + ELSE IF( J.LT.N ) THEN + SUMJ = DDOT( N-J, A( J+1, J ), 1, X( J+1 ), 1 ) + END IF + ELSE +* +* Otherwise, use in-line code for the dot product. +* + IF( UPPER ) THEN + DO 120 I = 1, J - 1 + SUMJ = SUMJ + ( A( I, J )*USCAL )*X( I ) + 120 CONTINUE + ELSE IF( J.LT.N ) THEN + DO 130 I = J + 1, N + SUMJ = SUMJ + ( A( I, J )*USCAL )*X( I ) + 130 CONTINUE + END IF + END IF +* + IF( USCAL.EQ.TSCAL ) THEN +* +* Compute x(j) := ( x(j) - sumj ) / A(j,j) if 1/A(j,j) +* was not used to scale the dotproduct. +* + X( J ) = X( J ) - SUMJ + XJ = ABS( X( J ) ) + IF( NOUNIT ) THEN + TJJS = A( J, J )*TSCAL + ELSE + TJJS = TSCAL + IF( TSCAL.EQ.ONE ) + $ GO TO 150 + END IF +* +* Compute x(j) = x(j) / A(j,j), scaling if necessary. +* + TJJ = ABS( TJJS ) + IF( TJJ.GT.SMLNUM ) THEN +* +* abs(A(j,j)) > SMLNUM: +* + IF( TJJ.LT.ONE ) THEN + IF( XJ.GT.TJJ*BIGNUM ) THEN +* +* Scale X by 1/abs(x(j)). +* + REC = ONE / XJ + CALL DSCAL( N, REC, X, 1 ) + SCALE = SCALE*REC + XMAX = XMAX*REC + END IF + END IF + X( J ) = X( J ) / TJJS + ELSE IF( TJJ.GT.ZERO ) THEN +* +* 0 < abs(A(j,j)) <= SMLNUM: +* + IF( XJ.GT.TJJ*BIGNUM ) THEN +* +* Scale x by (1/abs(x(j)))*abs(A(j,j))*BIGNUM. +* + REC = ( TJJ*BIGNUM ) / XJ + CALL DSCAL( N, REC, X, 1 ) + SCALE = SCALE*REC + XMAX = XMAX*REC + END IF + X( J ) = X( J ) / TJJS + ELSE +* +* A(j,j) = 0: Set x(1:n) = 0, x(j) = 1, and +* scale = 0, and compute a solution to A'*x = 0. +* + DO 140 I = 1, N + X( I ) = ZERO + 140 CONTINUE + X( J ) = ONE + SCALE = ZERO + XMAX = ZERO + END IF + 150 CONTINUE + ELSE +* +* Compute x(j) := x(j) / A(j,j) - sumj if the dot +* product has already been divided by 1/A(j,j). +* + X( J ) = X( J ) / TJJS - SUMJ + END IF + XMAX = MAX( XMAX, ABS( X( J ) ) ) + 160 CONTINUE + END IF + SCALE = SCALE / TSCAL + END IF +* +* Scale the column norms by 1/TSCAL for return. +* + IF( TSCAL.NE.ONE ) THEN + CALL DSCAL( N, ONE / TSCAL, CNORM, 1 ) + END IF +* + RETURN +* +* End of DLATRS +* + END + SUBROUTINE DRSCL( N, SA, SX, INCX ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* September 30, 1994 +* +* .. Scalar Arguments .. + INTEGER INCX, N + DOUBLE PRECISION SA +* .. +* .. Array Arguments .. + DOUBLE PRECISION SX( * ) +* .. +* +* Purpose +* ======= +* +* DRSCL multiplies an n-element real vector x by the real scalar 1/a. +* This is done without overflow or underflow as long as +* the final result x/a does not overflow or underflow. +* +* Arguments +* ========= +* +* N (input) INTEGER +* The number of components of the vector x. +* +* SA (input) DOUBLE PRECISION +* The scalar a which is used to divide each component of x. +* SA must be >= 0, or the subroutine will divide by zero. +* +* SX (input/output) DOUBLE PRECISION array, dimension +* (1+(N-1)*abs(INCX)) +* The n-element vector x. +* +* INCX (input) INTEGER +* The increment between successive values of the vector SX. +* > 0: SX(1) = X(1) and SX(1+(i-1)*INCX) = x(i), 1< i<= n +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL DONE + DOUBLE PRECISION BIGNUM, CDEN, CDEN1, CNUM, CNUM1, MUL, SMLNUM +* .. +* .. External Functions .. + DOUBLE PRECISION DLAMCH + EXTERNAL DLAMCH +* .. +* .. External Subroutines .. + EXTERNAL DSCAL +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS +* .. +* .. Executable Statements .. +* +* Quick return if possible +* + IF( N.LE.0 ) + $ RETURN +* +* Get machine parameters +* + SMLNUM = DLAMCH( 'S' ) + BIGNUM = ONE / SMLNUM + CALL DLABAD( SMLNUM, BIGNUM ) +* +* Initialize the denominator to SA and the numerator to 1. +* + CDEN = SA + CNUM = ONE +* + 10 CONTINUE + CDEN1 = CDEN*SMLNUM + CNUM1 = CNUM / BIGNUM + IF( ABS( CDEN1 ).GT.ABS( CNUM ) .AND. CNUM.NE.ZERO ) THEN +* +* Pre-multiply X by SMLNUM if CDEN is large compared to CNUM. +* + MUL = SMLNUM + DONE = .FALSE. + CDEN = CDEN1 + ELSE IF( ABS( CNUM1 ).GT.ABS( CDEN ) ) THEN +* +* Pre-multiply X by BIGNUM if CDEN is small compared to CNUM. +* + MUL = BIGNUM + DONE = .FALSE. + CNUM = CNUM1 + ELSE +* +* Multiply X by CNUM / CDEN and return. +* + MUL = CNUM / CDEN + DONE = .TRUE. + END IF +* +* Scale the vector X by MUL +* + CALL DSCAL( N, MUL, SX, INCX ) +* + IF( .NOT.DONE ) + $ GO TO 10 +* + RETURN +* +* End of DRSCL +* + END + subroutine dscal(n,da,dx,incx) +c +c scales a vector by a constant. +c uses unrolled loops for increment equal to one. +c jack dongarra, linpack, 3/11/78. +c modified 3/93 to return if incx .le. 0. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision da,dx(*) + integer i,incx,m,mp1,n,nincx +c + if( n.le.0 .or. incx.le.0 )return + if(incx.eq.1)go to 20 +c +c code for increment not equal to 1 +c + nincx = n*incx + do 10 i = 1,nincx,incx + dx(i) = da*dx(i) + 10 continue + return +c +c code for increment equal to 1 +c +c +c clean-up loop +c + 20 m = mod(n,5) + if( m .eq. 0 ) go to 40 + do 30 i = 1,m + dx(i) = da*dx(i) + 30 continue + if( n .lt. 5 ) return + 40 mp1 = m + 1 + do 50 i = mp1,n,5 + dx(i) = da*dx(i) + dx(i + 1) = da*dx(i + 1) + dx(i + 2) = da*dx(i + 2) + dx(i + 3) = da*dx(i + 3) + dx(i + 4) = da*dx(i + 4) + 50 continue + return + end + subroutine dswap (n,dx,incx,dy,incy) +c +c interchanges two vectors. +c uses unrolled loops for increments equal one. +c jack dongarra, linpack, 3/11/78. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision dx(*),dy(*),dtemp + integer i,incx,incy,ix,iy,m,mp1,n +c + if(n.le.0)return + if(incx.eq.1.and.incy.eq.1)go to 20 +c +c code for unequal increments or equal increments not equal +c to 1 +c + ix = 1 + iy = 1 + if(incx.lt.0)ix = (-n+1)*incx + 1 + if(incy.lt.0)iy = (-n+1)*incy + 1 + do 10 i = 1,n + dtemp = dx(ix) + dx(ix) = dy(iy) + dy(iy) = dtemp + ix = ix + incx + iy = iy + incy + 10 continue + return +c +c code for both increments equal to 1 +c +c +c clean-up loop +c + 20 m = mod(n,3) + if( m .eq. 0 ) go to 40 + do 30 i = 1,m + dtemp = dx(i) + dx(i) = dy(i) + dy(i) = dtemp + 30 continue + if( n .lt. 3 ) return + 40 mp1 = m + 1 + do 50 i = mp1,n,3 + dtemp = dx(i) + dx(i) = dy(i) + dy(i) = dtemp + dtemp = dx(i + 1) + dx(i + 1) = dy(i + 1) + dy(i + 1) = dtemp + dtemp = dx(i + 2) + dx(i + 2) = dy(i + 2) + dy(i + 2) = dtemp + 50 continue + return + end + SUBROUTINE DTRSM ( SIDE, UPLO, TRANSA, DIAG, M, N, ALPHA, A, LDA, + $ B, LDB ) +* .. Scalar Arguments .. + CHARACTER*1 SIDE, UPLO, TRANSA, DIAG + INTEGER M, N, LDA, LDB + DOUBLE PRECISION ALPHA +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), B( LDB, * ) +* .. +* +* Purpose +* ======= +* +* DTRSM solves one of the matrix equations +* +* op( A )*X = alpha*B, or X*op( A ) = alpha*B, +* +* where alpha is a scalar, X and B are m by n matrices, A is a unit, or +* non-unit, upper or lower triangular matrix and op( A ) is one of +* +* op( A ) = A or op( A ) = A'. +* +* The matrix X is overwritten on B. +* +* Parameters +* ========== +* +* SIDE - CHARACTER*1. +* On entry, SIDE specifies whether op( A ) appears on the left +* or right of X as follows: +* +* SIDE = 'L' or 'l' op( A )*X = alpha*B. +* +* SIDE = 'R' or 'r' X*op( A ) = alpha*B. +* +* Unchanged on exit. +* +* UPLO - CHARACTER*1. +* On entry, UPLO specifies whether the matrix A is an upper or +* lower triangular matrix as follows: +* +* UPLO = 'U' or 'u' A is an upper triangular matrix. +* +* UPLO = 'L' or 'l' A is a lower triangular matrix. +* +* Unchanged on exit. +* +* TRANSA - CHARACTER*1. +* On entry, TRANSA specifies the form of op( A ) to be used in +* the matrix multiplication as follows: +* +* TRANSA = 'N' or 'n' op( A ) = A. +* +* TRANSA = 'T' or 't' op( A ) = A'. +* +* TRANSA = 'C' or 'c' op( A ) = A'. +* +* Unchanged on exit. +* +* DIAG - CHARACTER*1. +* On entry, DIAG specifies whether or not A is unit triangular +* as follows: +* +* DIAG = 'U' or 'u' A is assumed to be unit triangular. +* +* DIAG = 'N' or 'n' A is not assumed to be unit +* triangular. +* +* Unchanged on exit. +* +* M - INTEGER. +* On entry, M specifies the number of rows of B. M must be at +* least zero. +* Unchanged on exit. +* +* N - INTEGER. +* On entry, N specifies the number of columns of B. N must be +* at least zero. +* Unchanged on exit. +* +* ALPHA - DOUBLE PRECISION. +* On entry, ALPHA specifies the scalar alpha. When alpha is +* zero then A is not referenced and B need not be set before +* entry. +* Unchanged on exit. +* +* A - DOUBLE PRECISION array of DIMENSION ( LDA, k ), where k is m +* when SIDE = 'L' or 'l' and is n when SIDE = 'R' or 'r'. +* Before entry with UPLO = 'U' or 'u', the leading k by k +* upper triangular part of the array A must contain the upper +* triangular matrix and the strictly lower triangular part of +* A is not referenced. +* Before entry with UPLO = 'L' or 'l', the leading k by k +* lower triangular part of the array A must contain the lower +* triangular matrix and the strictly upper triangular part of +* A is not referenced. +* Note that when DIAG = 'U' or 'u', the diagonal elements of +* A are not referenced either, but are assumed to be unity. +* Unchanged on exit. +* +* LDA - INTEGER. +* On entry, LDA specifies the first dimension of A as declared +* in the calling (sub) program. When SIDE = 'L' or 'l' then +* LDA must be at least max( 1, m ), when SIDE = 'R' or 'r' +* then LDA must be at least max( 1, n ). +* Unchanged on exit. +* +* B - DOUBLE PRECISION array of DIMENSION ( LDB, n ). +* Before entry, the leading m by n part of the array B must +* contain the right-hand side matrix B, and on exit is +* overwritten by the solution matrix X. +* +* LDB - INTEGER. +* On entry, LDB specifies the first dimension of B as declared +* in the calling (sub) program. LDB must be at least +* max( 1, m ). +* Unchanged on exit. +* +* +* Level 3 Blas routine. +* +* +* -- Written on 8-February-1989. +* Jack Dongarra, Argonne National Laboratory. +* Iain Duff, AERE Harwell. +* Jeremy Du Croz, Numerical Algorithms Group Ltd. +* Sven Hammarling, Numerical Algorithms Group Ltd. +* +* +* .. External Functions .. + LOGICAL LSAME + EXTERNAL LSAME +* .. External Subroutines .. + EXTERNAL XERBLA +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. Local Scalars .. + LOGICAL LSIDE, NOUNIT, UPPER + INTEGER I, INFO, J, K, NROWA + DOUBLE PRECISION TEMP +* .. Parameters .. + DOUBLE PRECISION ONE , ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + LSIDE = LSAME( SIDE , 'L' ) + IF( LSIDE )THEN + NROWA = M + ELSE + NROWA = N + END IF + NOUNIT = LSAME( DIAG , 'N' ) + UPPER = LSAME( UPLO , 'U' ) +* + INFO = 0 + IF( ( .NOT.LSIDE ).AND. + $ ( .NOT.LSAME( SIDE , 'R' ) ) )THEN + INFO = 1 + ELSE IF( ( .NOT.UPPER ).AND. + $ ( .NOT.LSAME( UPLO , 'L' ) ) )THEN + INFO = 2 + ELSE IF( ( .NOT.LSAME( TRANSA, 'N' ) ).AND. + $ ( .NOT.LSAME( TRANSA, 'T' ) ).AND. + $ ( .NOT.LSAME( TRANSA, 'C' ) ) )THEN + INFO = 3 + ELSE IF( ( .NOT.LSAME( DIAG , 'U' ) ).AND. + $ ( .NOT.LSAME( DIAG , 'N' ) ) )THEN + INFO = 4 + ELSE IF( M .LT.0 )THEN + INFO = 5 + ELSE IF( N .LT.0 )THEN + INFO = 6 + ELSE IF( LDA.LT.MAX( 1, NROWA ) )THEN + INFO = 9 + ELSE IF( LDB.LT.MAX( 1, M ) )THEN + INFO = 11 + END IF + IF( INFO.NE.0 )THEN + CALL XERBLA( 'DTRSM ', INFO ) + RETURN + END IF +* +* Quick return if possible. +* + IF( N.EQ.0 ) + $ RETURN +* +* And when alpha.eq.zero. +* + IF( ALPHA.EQ.ZERO )THEN + DO 20, J = 1, N + DO 10, I = 1, M + B( I, J ) = ZERO + 10 CONTINUE + 20 CONTINUE + RETURN + END IF +* +* Start the operations. +* + IF( LSIDE )THEN + IF( LSAME( TRANSA, 'N' ) )THEN +* +* Form B := alpha*inv( A )*B. +* + IF( UPPER )THEN + DO 60, J = 1, N + IF( ALPHA.NE.ONE )THEN + DO 30, I = 1, M + B( I, J ) = ALPHA*B( I, J ) + 30 CONTINUE + END IF + DO 50, K = M, 1, -1 + IF( B( K, J ).NE.ZERO )THEN + IF( NOUNIT ) + $ B( K, J ) = B( K, J )/A( K, K ) + DO 40, I = 1, K - 1 + B( I, J ) = B( I, J ) - B( K, J )*A( I, K ) + 40 CONTINUE + END IF + 50 CONTINUE + 60 CONTINUE + ELSE + DO 100, J = 1, N + IF( ALPHA.NE.ONE )THEN + DO 70, I = 1, M + B( I, J ) = ALPHA*B( I, J ) + 70 CONTINUE + END IF + DO 90 K = 1, M + IF( B( K, J ).NE.ZERO )THEN + IF( NOUNIT ) + $ B( K, J ) = B( K, J )/A( K, K ) + DO 80, I = K + 1, M + B( I, J ) = B( I, J ) - B( K, J )*A( I, K ) + 80 CONTINUE + END IF + 90 CONTINUE + 100 CONTINUE + END IF + ELSE +* +* Form B := alpha*inv( A' )*B. +* + IF( UPPER )THEN + DO 130, J = 1, N + DO 120, I = 1, M + TEMP = ALPHA*B( I, J ) + DO 110, K = 1, I - 1 + TEMP = TEMP - A( K, I )*B( K, J ) + 110 CONTINUE + IF( NOUNIT ) + $ TEMP = TEMP/A( I, I ) + B( I, J ) = TEMP + 120 CONTINUE + 130 CONTINUE + ELSE + DO 160, J = 1, N + DO 150, I = M, 1, -1 + TEMP = ALPHA*B( I, J ) + DO 140, K = I + 1, M + TEMP = TEMP - A( K, I )*B( K, J ) + 140 CONTINUE + IF( NOUNIT ) + $ TEMP = TEMP/A( I, I ) + B( I, J ) = TEMP + 150 CONTINUE + 160 CONTINUE + END IF + END IF + ELSE + IF( LSAME( TRANSA, 'N' ) )THEN +* +* Form B := alpha*B*inv( A ). +* + IF( UPPER )THEN + DO 210, J = 1, N + IF( ALPHA.NE.ONE )THEN + DO 170, I = 1, M + B( I, J ) = ALPHA*B( I, J ) + 170 CONTINUE + END IF + DO 190, K = 1, J - 1 + IF( A( K, J ).NE.ZERO )THEN + DO 180, I = 1, M + B( I, J ) = B( I, J ) - A( K, J )*B( I, K ) + 180 CONTINUE + END IF + 190 CONTINUE + IF( NOUNIT )THEN + TEMP = ONE/A( J, J ) + DO 200, I = 1, M + B( I, J ) = TEMP*B( I, J ) + 200 CONTINUE + END IF + 210 CONTINUE + ELSE + DO 260, J = N, 1, -1 + IF( ALPHA.NE.ONE )THEN + DO 220, I = 1, M + B( I, J ) = ALPHA*B( I, J ) + 220 CONTINUE + END IF + DO 240, K = J + 1, N + IF( A( K, J ).NE.ZERO )THEN + DO 230, I = 1, M + B( I, J ) = B( I, J ) - A( K, J )*B( I, K ) + 230 CONTINUE + END IF + 240 CONTINUE + IF( NOUNIT )THEN + TEMP = ONE/A( J, J ) + DO 250, I = 1, M + B( I, J ) = TEMP*B( I, J ) + 250 CONTINUE + END IF + 260 CONTINUE + END IF + ELSE +* +* Form B := alpha*B*inv( A' ). +* + IF( UPPER )THEN + DO 310, K = N, 1, -1 + IF( NOUNIT )THEN + TEMP = ONE/A( K, K ) + DO 270, I = 1, M + B( I, K ) = TEMP*B( I, K ) + 270 CONTINUE + END IF + DO 290, J = 1, K - 1 + IF( A( J, K ).NE.ZERO )THEN + TEMP = A( J, K ) + DO 280, I = 1, M + B( I, J ) = B( I, J ) - TEMP*B( I, K ) + 280 CONTINUE + END IF + 290 CONTINUE + IF( ALPHA.NE.ONE )THEN + DO 300, I = 1, M + B( I, K ) = ALPHA*B( I, K ) + 300 CONTINUE + END IF + 310 CONTINUE + ELSE + DO 360, K = 1, N + IF( NOUNIT )THEN + TEMP = ONE/A( K, K ) + DO 320, I = 1, M + B( I, K ) = TEMP*B( I, K ) + 320 CONTINUE + END IF + DO 340, J = K + 1, N + IF( A( J, K ).NE.ZERO )THEN + TEMP = A( J, K ) + DO 330, I = 1, M + B( I, J ) = B( I, J ) - TEMP*B( I, K ) + 330 CONTINUE + END IF + 340 CONTINUE + IF( ALPHA.NE.ONE )THEN + DO 350, I = 1, M + B( I, K ) = ALPHA*B( I, K ) + 350 CONTINUE + END IF + 360 CONTINUE + END IF + END IF + END IF +* + RETURN +* +* End of DTRSM . +* + END + SUBROUTINE DTRSV ( UPLO, TRANS, DIAG, N, A, LDA, X, INCX ) +* .. Scalar Arguments .. + INTEGER INCX, LDA, N + CHARACTER*1 DIAG, TRANS, UPLO +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), X( * ) +* .. +* +* Purpose +* ======= +* +* DTRSV solves one of the systems of equations +* +* A*x = b, or A'*x = b, +* +* where b and x are n element vectors and A is an n by n unit, or +* non-unit, upper or lower triangular matrix. +* +* No test for singularity or near-singularity is included in this +* routine. Such tests must be performed before calling this routine. +* +* Parameters +* ========== +* +* UPLO - CHARACTER*1. +* On entry, UPLO specifies whether the matrix is an upper or +* lower triangular matrix as follows: +* +* UPLO = 'U' or 'u' A is an upper triangular matrix. +* +* UPLO = 'L' or 'l' A is a lower triangular matrix. +* +* Unchanged on exit. +* +* TRANS - CHARACTER*1. +* On entry, TRANS specifies the equations to be solved as +* follows: +* +* TRANS = 'N' or 'n' A*x = b. +* +* TRANS = 'T' or 't' A'*x = b. +* +* TRANS = 'C' or 'c' A'*x = b. +* +* Unchanged on exit. +* +* DIAG - CHARACTER*1. +* On entry, DIAG specifies whether or not A is unit +* triangular as follows: +* +* DIAG = 'U' or 'u' A is assumed to be unit triangular. +* +* DIAG = 'N' or 'n' A is not assumed to be unit +* triangular. +* +* Unchanged on exit. +* +* N - INTEGER. +* On entry, N specifies the order of the matrix A. +* N must be at least zero. +* Unchanged on exit. +* +* A - DOUBLE PRECISION array of DIMENSION ( LDA, n ). +* Before entry with UPLO = 'U' or 'u', the leading n by n +* upper triangular part of the array A must contain the upper +* triangular matrix and the strictly lower triangular part of +* A is not referenced. +* Before entry with UPLO = 'L' or 'l', the leading n by n +* lower triangular part of the array A must contain the lower +* triangular matrix and the strictly upper triangular part of +* A is not referenced. +* Note that when DIAG = 'U' or 'u', the diagonal elements of +* A are not referenced either, but are assumed to be unity. +* Unchanged on exit. +* +* LDA - INTEGER. +* On entry, LDA specifies the first dimension of A as declared +* in the calling (sub) program. LDA must be at least +* max( 1, n ). +* Unchanged on exit. +* +* X - DOUBLE PRECISION array of dimension at least +* ( 1 + ( n - 1 )*abs( INCX ) ). +* Before entry, the incremented array X must contain the n +* element right-hand side vector b. On exit, X is overwritten +* with the solution vector x. +* +* INCX - INTEGER. +* On entry, INCX specifies the increment for the elements of +* X. INCX must not be zero. +* Unchanged on exit. +* +* +* Level 2 Blas routine. +* +* -- Written on 22-October-1986. +* Jack Dongarra, Argonne National Lab. +* Jeremy Du Croz, Nag Central Office. +* Sven Hammarling, Nag Central Office. +* Richard Hanson, Sandia National Labs. +* +* +* .. Parameters .. + DOUBLE PRECISION ZERO + PARAMETER ( ZERO = 0.0D+0 ) +* .. Local Scalars .. + DOUBLE PRECISION TEMP + INTEGER I, INFO, IX, J, JX, KX + LOGICAL NOUNIT +* .. External Functions .. + LOGICAL LSAME + EXTERNAL LSAME +* .. External Subroutines .. + EXTERNAL XERBLA +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + IF ( .NOT.LSAME( UPLO , 'U' ).AND. + $ .NOT.LSAME( UPLO , 'L' ) )THEN + INFO = 1 + ELSE IF( .NOT.LSAME( TRANS, 'N' ).AND. + $ .NOT.LSAME( TRANS, 'T' ).AND. + $ .NOT.LSAME( TRANS, 'C' ) )THEN + INFO = 2 + ELSE IF( .NOT.LSAME( DIAG , 'U' ).AND. + $ .NOT.LSAME( DIAG , 'N' ) )THEN + INFO = 3 + ELSE IF( N.LT.0 )THEN + INFO = 4 + ELSE IF( LDA.LT.MAX( 1, N ) )THEN + INFO = 6 + ELSE IF( INCX.EQ.0 )THEN + INFO = 8 + END IF + IF( INFO.NE.0 )THEN + CALL XERBLA( 'DTRSV ', INFO ) + RETURN + END IF +* +* Quick return if possible. +* + IF( N.EQ.0 ) + $ RETURN +* + NOUNIT = LSAME( DIAG, 'N' ) +* +* Set up the start point in X if the increment is not unity. This +* will be ( N - 1 )*INCX too small for descending loops. +* + IF( INCX.LE.0 )THEN + KX = 1 - ( N - 1 )*INCX + ELSE IF( INCX.NE.1 )THEN + KX = 1 + END IF +* +* Start the operations. In this version the elements of A are +* accessed sequentially with one pass through A. +* + IF( LSAME( TRANS, 'N' ) )THEN +* +* Form x := inv( A )*x. +* + IF( LSAME( UPLO, 'U' ) )THEN + IF( INCX.EQ.1 )THEN + DO 20, J = N, 1, -1 + IF( X( J ).NE.ZERO )THEN + IF( NOUNIT ) + $ X( J ) = X( J )/A( J, J ) + TEMP = X( J ) + DO 10, I = J - 1, 1, -1 + X( I ) = X( I ) - TEMP*A( I, J ) + 10 CONTINUE + END IF + 20 CONTINUE + ELSE + JX = KX + ( N - 1 )*INCX + DO 40, J = N, 1, -1 + IF( X( JX ).NE.ZERO )THEN + IF( NOUNIT ) + $ X( JX ) = X( JX )/A( J, J ) + TEMP = X( JX ) + IX = JX + DO 30, I = J - 1, 1, -1 + IX = IX - INCX + X( IX ) = X( IX ) - TEMP*A( I, J ) + 30 CONTINUE + END IF + JX = JX - INCX + 40 CONTINUE + END IF + ELSE + IF( INCX.EQ.1 )THEN + DO 60, J = 1, N + IF( X( J ).NE.ZERO )THEN + IF( NOUNIT ) + $ X( J ) = X( J )/A( J, J ) + TEMP = X( J ) + DO 50, I = J + 1, N + X( I ) = X( I ) - TEMP*A( I, J ) + 50 CONTINUE + END IF + 60 CONTINUE + ELSE + JX = KX + DO 80, J = 1, N + IF( X( JX ).NE.ZERO )THEN + IF( NOUNIT ) + $ X( JX ) = X( JX )/A( J, J ) + TEMP = X( JX ) + IX = JX + DO 70, I = J + 1, N + IX = IX + INCX + X( IX ) = X( IX ) - TEMP*A( I, J ) + 70 CONTINUE + END IF + JX = JX + INCX + 80 CONTINUE + END IF + END IF + ELSE +* +* Form x := inv( A' )*x. +* + IF( LSAME( UPLO, 'U' ) )THEN + IF( INCX.EQ.1 )THEN + DO 100, J = 1, N + TEMP = X( J ) + DO 90, I = 1, J - 1 + TEMP = TEMP - A( I, J )*X( I ) + 90 CONTINUE + IF( NOUNIT ) + $ TEMP = TEMP/A( J, J ) + X( J ) = TEMP + 100 CONTINUE + ELSE + JX = KX + DO 120, J = 1, N + TEMP = X( JX ) + IX = KX + DO 110, I = 1, J - 1 + TEMP = TEMP - A( I, J )*X( IX ) + IX = IX + INCX + 110 CONTINUE + IF( NOUNIT ) + $ TEMP = TEMP/A( J, J ) + X( JX ) = TEMP + JX = JX + INCX + 120 CONTINUE + END IF + ELSE + IF( INCX.EQ.1 )THEN + DO 140, J = N, 1, -1 + TEMP = X( J ) + DO 130, I = N, J + 1, -1 + TEMP = TEMP - A( I, J )*X( I ) + 130 CONTINUE + IF( NOUNIT ) + $ TEMP = TEMP/A( J, J ) + X( J ) = TEMP + 140 CONTINUE + ELSE + KX = KX + ( N - 1 )*INCX + JX = KX + DO 160, J = N, 1, -1 + TEMP = X( JX ) + IX = KX + DO 150, I = N, J + 1, -1 + TEMP = TEMP - A( I, J )*X( IX ) + IX = IX - INCX + 150 CONTINUE + IF( NOUNIT ) + $ TEMP = TEMP/A( J, J ) + X( JX ) = TEMP + JX = JX - INCX + 160 CONTINUE + END IF + END IF + END IF +* + RETURN +* +* End of DTRSV . +* + END + integer function idamax(n,dx,incx) +c +c finds the index of element having max. absolute value. +c jack dongarra, linpack, 3/11/78. +c modified 3/93 to return if incx .le. 0. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision dx(*),dmax + integer i,incx,ix,n +c + idamax = 0 + if( n.lt.1 .or. incx.le.0 ) return + idamax = 1 + if(n.eq.1)return + if(incx.eq.1)go to 20 +c +c code for increment not equal to 1 +c + ix = 1 + dmax = dabs(dx(1)) + ix = ix + incx + do 10 i = 2,n + if(dabs(dx(ix)).le.dmax) go to 5 + idamax = i + dmax = dabs(dx(ix)) + 5 ix = ix + incx + 10 continue + return +c +c code for increment equal to 1 +c + 20 dmax = dabs(dx(1)) + do 30 i = 2,n + if(dabs(dx(i)).le.dmax) go to 30 + idamax = i + dmax = dabs(dx(i)) + 30 continue + return + end + INTEGER FUNCTION IEEECK( ISPEC, ZERO, ONE ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1998 +* +* .. Scalar Arguments .. + INTEGER ISPEC + REAL ONE, ZERO +* .. +* +* Purpose +* ======= +* +* IEEECK is called from the ILAENV to verify that Infinity and +* possibly NaN arithmetic is safe (i.e. will not trap). +* +* Arguments +* ========= +* +* ISPEC (input) INTEGER +* Specifies whether to test just for inifinity arithmetic +* or whether to test for infinity and NaN arithmetic. +* = 0: Verify infinity arithmetic only. +* = 1: Verify infinity and NaN arithmetic. +* +* ZERO (input) REAL +* Must contain the value 0.0 +* This is passed to prevent the compiler from optimizing +* away this code. +* +* ONE (input) REAL +* Must contain the value 1.0 +* This is passed to prevent the compiler from optimizing +* away this code. +* +* RETURN VALUE: INTEGER +* = 0: Arithmetic failed to produce the correct answers +* = 1: Arithmetic produced the correct answers +* +* .. Local Scalars .. + REAL NAN1, NAN2, NAN3, NAN4, NAN5, NAN6, NEGINF, + $ NEGZRO, NEWZRO, POSINF +* .. +* .. Executable Statements .. + IEEECK = 1 +* + POSINF = ONE / ZERO + IF( POSINF.LE.ONE ) THEN + IEEECK = 0 + RETURN + END IF +* + NEGINF = -ONE / ZERO + IF( NEGINF.GE.ZERO ) THEN + IEEECK = 0 + RETURN + END IF +* + NEGZRO = ONE / ( NEGINF+ONE ) + IF( NEGZRO.NE.ZERO ) THEN + IEEECK = 0 + RETURN + END IF +* + NEGINF = ONE / NEGZRO + IF( NEGINF.GE.ZERO ) THEN + IEEECK = 0 + RETURN + END IF +* + NEWZRO = NEGZRO + ZERO + IF( NEWZRO.NE.ZERO ) THEN + IEEECK = 0 + RETURN + END IF +* + POSINF = ONE / NEWZRO + IF( POSINF.LE.ONE ) THEN + IEEECK = 0 + RETURN + END IF +* + NEGINF = NEGINF*POSINF + IF( NEGINF.GE.ZERO ) THEN + IEEECK = 0 + RETURN + END IF +* + POSINF = POSINF*POSINF + IF( POSINF.LE.ONE ) THEN + IEEECK = 0 + RETURN + END IF +* +* +* +* +* Return if we were only asked to check infinity arithmetic +* + IF( ISPEC.EQ.0 ) + $ RETURN +* + NAN1 = POSINF + NEGINF +* + NAN2 = POSINF / NEGINF +* + NAN3 = POSINF / POSINF +* + NAN4 = POSINF*ZERO +* + NAN5 = NEGINF*NEGZRO +* + NAN6 = NAN5*0.0 +* + IF( NAN1.EQ.NAN1 ) THEN + IEEECK = 0 + RETURN + END IF +* + IF( NAN2.EQ.NAN2 ) THEN + IEEECK = 0 + RETURN + END IF +* + IF( NAN3.EQ.NAN3 ) THEN + IEEECK = 0 + RETURN + END IF +* + IF( NAN4.EQ.NAN4 ) THEN + IEEECK = 0 + RETURN + END IF +* + IF( NAN5.EQ.NAN5 ) THEN + IEEECK = 0 + RETURN + END IF +* + IF( NAN6.EQ.NAN6 ) THEN + IEEECK = 0 + RETURN + END IF +* + RETURN + END + INTEGER FUNCTION ILAENV( ISPEC, NAME, OPTS, N1, N2, N3, + $ N4 ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1999 +* +* .. Scalar Arguments .. + CHARACTER*( * ) NAME, OPTS + INTEGER ISPEC, N1, N2, N3, N4 +* .. +* +* Purpose +* ======= +* +* ILAENV is called from the LAPACK routines to choose problem-dependent +* parameters for the local environment. See ISPEC for a description of +* the parameters. +* +* This version provides a set of parameters which should give good, +* but not optimal, performance on many of the currently available +* computers. Users are encouraged to modify this subroutine to set +* the tuning parameters for their particular machine using the option +* and problem size information in the arguments. +* +* This routine will not function correctly if it is converted to all +* lower case. Converting it to all upper case is allowed. +* +* Arguments +* ========= +* +* ISPEC (input) INTEGER +* Specifies the parameter to be returned as the value of +* ILAENV. +* = 1: the optimal blocksize; if this value is 1, an unblocked +* algorithm will give the best performance. +* = 2: the minimum block size for which the block routine +* should be used; if the usable block size is less than +* this value, an unblocked routine should be used. +* = 3: the crossover point (in a block routine, for N less +* than this value, an unblocked routine should be used) +* = 4: the number of shifts, used in the nonsymmetric +* eigenvalue routines +* = 5: the minimum column dimension for blocking to be used; +* rectangular blocks must have dimension at least k by m, +* where k is given by ILAENV(2,...) and m by ILAENV(5,...) +* = 6: the crossover point for the SVD (when reducing an m by n +* matrix to bidiagonal form, if max(m,n)/min(m,n) exceeds +* this value, a QR factorization is used first to reduce +* the matrix to a triangular form.) +* = 7: the number of processors +* = 8: the crossover point for the multishift QR and QZ methods +* for nonsymmetric eigenvalue problems. +* = 9: maximum size of the subproblems at the bottom of the +* computation tree in the divide-and-conquer algorithm +* (used by xGELSD and xGESDD) +* =10: ieee NaN arithmetic can be trusted not to trap +* =11: infinity arithmetic can be trusted not to trap +* +* NAME (input) CHARACTER*(*) +* The name of the calling subroutine, in either upper case or +* lower case. +* +* OPTS (input) CHARACTER*(*) +* The character options to the subroutine NAME, concatenated +* into a single character string. For example, UPLO = 'U', +* TRANS = 'T', and DIAG = 'N' for a triangular routine would +* be specified as OPTS = 'UTN'. +* +* N1 (input) INTEGER +* N2 (input) INTEGER +* N3 (input) INTEGER +* N4 (input) INTEGER +* Problem dimensions for the subroutine NAME; these may not all +* be required. +* +* (ILAENV) (output) INTEGER +* >= 0: the value of the parameter specified by ISPEC +* < 0: if ILAENV = -k, the k-th argument had an illegal value. +* +* Further Details +* =============== +* +* The following conventions have been used when calling ILAENV from the +* LAPACK routines: +* 1) OPTS is a concatenation of all of the character options to +* subroutine NAME, in the same order that they appear in the +* argument list for NAME, even if they are not used in determining +* the value of the parameter specified by ISPEC. +* 2) The problem dimensions N1, N2, N3, N4 are specified in the order +* that they appear in the argument list for NAME. N1 is used +* first, N2 second, and so on, and unused problem dimensions are +* passed a value of -1. +* 3) The parameter value returned by ILAENV is checked for validity in +* the calling subroutine. For example, ILAENV is used to retrieve +* the optimal blocksize for STRTRI as follows: +* +* NB = ILAENV( 1, 'STRTRI', UPLO // DIAG, N, -1, -1, -1 ) +* IF( NB.LE.1 ) NB = MAX( 1, N ) +* +* ===================================================================== +* +* .. Local Scalars .. + LOGICAL CNAME, SNAME + CHARACTER*1 C1 + CHARACTER*2 C2, C4 + CHARACTER*3 C3 + CHARACTER*6 SUBNAM + INTEGER I, IC, IZ, NB, NBMIN, NX +* .. +* .. Intrinsic Functions .. + INTRINSIC CHAR, ICHAR, INT, MIN, REAL +* .. +* .. External Functions .. + INTEGER IEEECK + EXTERNAL IEEECK +* .. +* .. Executable Statements .. +* + GO TO ( 100, 100, 100, 400, 500, 600, 700, 800, 900, 1000, + $ 1100 ) ISPEC +* +* Invalid value for ISPEC +* + ILAENV = -1 + RETURN +* + 100 CONTINUE +* +* Convert NAME to upper case if the first character is lower case. +* + ILAENV = 1 + SUBNAM = NAME + IC = ICHAR( SUBNAM( 1:1 ) ) + IZ = ICHAR( 'Z' ) + IF( IZ.EQ.90 .OR. IZ.EQ.122 ) THEN +* +* ASCII character set +* + IF( IC.GE.97 .AND. IC.LE.122 ) THEN + SUBNAM( 1:1 ) = CHAR( IC-32 ) + DO 10 I = 2, 6 + IC = ICHAR( SUBNAM( I:I ) ) + IF( IC.GE.97 .AND. IC.LE.122 ) + $ SUBNAM( I:I ) = CHAR( IC-32 ) + 10 CONTINUE + END IF +* + ELSE IF( IZ.EQ.233 .OR. IZ.EQ.169 ) THEN +* +* EBCDIC character set +* + IF( ( IC.GE.129 .AND. IC.LE.137 ) .OR. + $ ( IC.GE.145 .AND. IC.LE.153 ) .OR. + $ ( IC.GE.162 .AND. IC.LE.169 ) ) THEN + SUBNAM( 1:1 ) = CHAR( IC+64 ) + DO 20 I = 2, 6 + IC = ICHAR( SUBNAM( I:I ) ) + IF( ( IC.GE.129 .AND. IC.LE.137 ) .OR. + $ ( IC.GE.145 .AND. IC.LE.153 ) .OR. + $ ( IC.GE.162 .AND. IC.LE.169 ) ) + $ SUBNAM( I:I ) = CHAR( IC+64 ) + 20 CONTINUE + END IF +* + ELSE IF( IZ.EQ.218 .OR. IZ.EQ.250 ) THEN +* +* Prime machines: ASCII+128 +* + IF( IC.GE.225 .AND. IC.LE.250 ) THEN + SUBNAM( 1:1 ) = CHAR( IC-32 ) + DO 30 I = 2, 6 + IC = ICHAR( SUBNAM( I:I ) ) + IF( IC.GE.225 .AND. IC.LE.250 ) + $ SUBNAM( I:I ) = CHAR( IC-32 ) + 30 CONTINUE + END IF + END IF +* + C1 = SUBNAM( 1:1 ) + SNAME = C1.EQ.'S' .OR. C1.EQ.'D' + CNAME = C1.EQ.'C' .OR. C1.EQ.'Z' + IF( .NOT.( CNAME .OR. SNAME ) ) + $ RETURN + C2 = SUBNAM( 2:3 ) + C3 = SUBNAM( 4:6 ) + C4 = C3( 2:3 ) +* + GO TO ( 110, 200, 300 ) ISPEC +* + 110 CONTINUE +* +* ISPEC = 1: block size +* +* In these examples, separate code is provided for setting NB for +* real and complex. We assume that NB will take the same value in +* single or double precision. +* + NB = 1 +* + IF( C2.EQ.'GE' ) THEN + IF( C3.EQ.'TRF' ) THEN + IF( SNAME ) THEN + NB = 64 + ELSE + NB = 64 + END IF + ELSE IF( C3.EQ.'QRF' .OR. C3.EQ.'RQF' .OR. C3.EQ.'LQF' .OR. + $ C3.EQ.'QLF' ) THEN + IF( SNAME ) THEN + NB = 32 + ELSE + NB = 32 + END IF + ELSE IF( C3.EQ.'HRD' ) THEN + IF( SNAME ) THEN + NB = 32 + ELSE + NB = 32 + END IF + ELSE IF( C3.EQ.'BRD' ) THEN + IF( SNAME ) THEN + NB = 32 + ELSE + NB = 32 + END IF + ELSE IF( C3.EQ.'TRI' ) THEN + IF( SNAME ) THEN + NB = 64 + ELSE + NB = 64 + END IF + END IF + ELSE IF( C2.EQ.'PO' ) THEN + IF( C3.EQ.'TRF' ) THEN + IF( SNAME ) THEN + NB = 64 + ELSE + NB = 64 + END IF + END IF + ELSE IF( C2.EQ.'SY' ) THEN + IF( C3.EQ.'TRF' ) THEN + IF( SNAME ) THEN + NB = 64 + ELSE + NB = 64 + END IF + ELSE IF( SNAME .AND. C3.EQ.'TRD' ) THEN + NB = 32 + ELSE IF( SNAME .AND. C3.EQ.'GST' ) THEN + NB = 64 + END IF + ELSE IF( CNAME .AND. C2.EQ.'HE' ) THEN + IF( C3.EQ.'TRF' ) THEN + NB = 64 + ELSE IF( C3.EQ.'TRD' ) THEN + NB = 32 + ELSE IF( C3.EQ.'GST' ) THEN + NB = 64 + END IF + ELSE IF( SNAME .AND. C2.EQ.'OR' ) THEN + IF( C3( 1:1 ).EQ.'G' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NB = 32 + END IF + ELSE IF( C3( 1:1 ).EQ.'M' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NB = 32 + END IF + END IF + ELSE IF( CNAME .AND. C2.EQ.'UN' ) THEN + IF( C3( 1:1 ).EQ.'G' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NB = 32 + END IF + ELSE IF( C3( 1:1 ).EQ.'M' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NB = 32 + END IF + END IF + ELSE IF( C2.EQ.'GB' ) THEN + IF( C3.EQ.'TRF' ) THEN + IF( SNAME ) THEN + IF( N4.LE.64 ) THEN + NB = 1 + ELSE + NB = 32 + END IF + ELSE + IF( N4.LE.64 ) THEN + NB = 1 + ELSE + NB = 32 + END IF + END IF + END IF + ELSE IF( C2.EQ.'PB' ) THEN + IF( C3.EQ.'TRF' ) THEN + IF( SNAME ) THEN + IF( N2.LE.64 ) THEN + NB = 1 + ELSE + NB = 32 + END IF + ELSE + IF( N2.LE.64 ) THEN + NB = 1 + ELSE + NB = 32 + END IF + END IF + END IF + ELSE IF( C2.EQ.'TR' ) THEN + IF( C3.EQ.'TRI' ) THEN + IF( SNAME ) THEN + NB = 64 + ELSE + NB = 64 + END IF + END IF + ELSE IF( C2.EQ.'LA' ) THEN + IF( C3.EQ.'UUM' ) THEN + IF( SNAME ) THEN + NB = 64 + ELSE + NB = 64 + END IF + END IF + ELSE IF( SNAME .AND. C2.EQ.'ST' ) THEN + IF( C3.EQ.'EBZ' ) THEN + NB = 1 + END IF + END IF + ILAENV = NB + RETURN +* + 200 CONTINUE +* +* ISPEC = 2: minimum block size +* + NBMIN = 2 + IF( C2.EQ.'GE' ) THEN + IF( C3.EQ.'QRF' .OR. C3.EQ.'RQF' .OR. C3.EQ.'LQF' .OR. + $ C3.EQ.'QLF' ) THEN + IF( SNAME ) THEN + NBMIN = 2 + ELSE + NBMIN = 2 + END IF + ELSE IF( C3.EQ.'HRD' ) THEN + IF( SNAME ) THEN + NBMIN = 2 + ELSE + NBMIN = 2 + END IF + ELSE IF( C3.EQ.'BRD' ) THEN + IF( SNAME ) THEN + NBMIN = 2 + ELSE + NBMIN = 2 + END IF + ELSE IF( C3.EQ.'TRI' ) THEN + IF( SNAME ) THEN + NBMIN = 2 + ELSE + NBMIN = 2 + END IF + END IF + ELSE IF( C2.EQ.'SY' ) THEN + IF( C3.EQ.'TRF' ) THEN + IF( SNAME ) THEN + NBMIN = 8 + ELSE + NBMIN = 8 + END IF + ELSE IF( SNAME .AND. C3.EQ.'TRD' ) THEN + NBMIN = 2 + END IF + ELSE IF( CNAME .AND. C2.EQ.'HE' ) THEN + IF( C3.EQ.'TRD' ) THEN + NBMIN = 2 + END IF + ELSE IF( SNAME .AND. C2.EQ.'OR' ) THEN + IF( C3( 1:1 ).EQ.'G' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NBMIN = 2 + END IF + ELSE IF( C3( 1:1 ).EQ.'M' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NBMIN = 2 + END IF + END IF + ELSE IF( CNAME .AND. C2.EQ.'UN' ) THEN + IF( C3( 1:1 ).EQ.'G' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NBMIN = 2 + END IF + ELSE IF( C3( 1:1 ).EQ.'M' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NBMIN = 2 + END IF + END IF + END IF + ILAENV = NBMIN + RETURN +* + 300 CONTINUE +* +* ISPEC = 3: crossover point +* + NX = 0 + IF( C2.EQ.'GE' ) THEN + IF( C3.EQ.'QRF' .OR. C3.EQ.'RQF' .OR. C3.EQ.'LQF' .OR. + $ C3.EQ.'QLF' ) THEN + IF( SNAME ) THEN + NX = 128 + ELSE + NX = 128 + END IF + ELSE IF( C3.EQ.'HRD' ) THEN + IF( SNAME ) THEN + NX = 128 + ELSE + NX = 128 + END IF + ELSE IF( C3.EQ.'BRD' ) THEN + IF( SNAME ) THEN + NX = 128 + ELSE + NX = 128 + END IF + END IF + ELSE IF( C2.EQ.'SY' ) THEN + IF( SNAME .AND. C3.EQ.'TRD' ) THEN + NX = 32 + END IF + ELSE IF( CNAME .AND. C2.EQ.'HE' ) THEN + IF( C3.EQ.'TRD' ) THEN + NX = 32 + END IF + ELSE IF( SNAME .AND. C2.EQ.'OR' ) THEN + IF( C3( 1:1 ).EQ.'G' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NX = 128 + END IF + END IF + ELSE IF( CNAME .AND. C2.EQ.'UN' ) THEN + IF( C3( 1:1 ).EQ.'G' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NX = 128 + END IF + END IF + END IF + ILAENV = NX + RETURN +* + 400 CONTINUE +* +* ISPEC = 4: number of shifts (used by xHSEQR) +* + ILAENV = 6 + RETURN +* + 500 CONTINUE +* +* ISPEC = 5: minimum column dimension (not used) +* + ILAENV = 2 + RETURN +* + 600 CONTINUE +* +* ISPEC = 6: crossover point for SVD (used by xGELSS and xGESVD) +* + ILAENV = INT( REAL( MIN( N1, N2 ) )*1.6E0 ) + RETURN +* + 700 CONTINUE +* +* ISPEC = 7: number of processors (not used) +* + ILAENV = 1 + RETURN +* + 800 CONTINUE +* +* ISPEC = 8: crossover point for multishift (used by xHSEQR) +* + ILAENV = 50 + RETURN +* + 900 CONTINUE +* +* ISPEC = 9: maximum size of the subproblems at the bottom of the +* computation tree in the divide-and-conquer algorithm +* (used by xGELSD and xGESDD) +* + ILAENV = 25 + RETURN +* + 1000 CONTINUE +* +* ISPEC = 10: ieee NaN arithmetic can be trusted not to trap +* +C ILAENV = 0 + ILAENV = 1 + IF( ILAENV.EQ.1 ) THEN + ILAENV = IEEECK( 0, 0.0, 1.0 ) + END IF + RETURN +* + 1100 CONTINUE +* +* ISPEC = 11: infinity arithmetic can be trusted not to trap +* +C ILAENV = 0 + ILAENV = 1 + IF( ILAENV.EQ.1 ) THEN + ILAENV = IEEECK( 1, 0.0, 1.0 ) + END IF + RETURN +* +* End of ILAENV +* + END + LOGICAL FUNCTION LSAME( CA, CB ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* September 30, 1994 +* +* .. Scalar Arguments .. + CHARACTER CA, CB +* .. +* +* Purpose +* ======= +* +* LSAME returns .TRUE. if CA is the same letter as CB regardless of +* case. +* +* Arguments +* ========= +* +* CA (input) CHARACTER*1 +* CB (input) CHARACTER*1 +* CA and CB specify the single characters to be compared. +* +* ===================================================================== +* +* .. Intrinsic Functions .. + INTRINSIC ICHAR +* .. +* .. Local Scalars .. + INTEGER INTA, INTB, ZCODE +* .. +* .. Executable Statements .. +* +* Test if the characters are equal +* + LSAME = CA.EQ.CB + IF( LSAME ) + $ RETURN +* +* Now test for equivalence if both characters are alphabetic. +* + ZCODE = ICHAR( 'Z' ) +* +* Use 'Z' rather than 'A' so that ASCII can be detected on Prime +* machines, on which ICHAR returns a value with bit 8 set. +* ICHAR('A') on Prime machines returns 193 which is the same as +* ICHAR('A') on an EBCDIC machine. +* + INTA = ICHAR( CA ) + INTB = ICHAR( CB ) +* + IF( ZCODE.EQ.90 .OR. ZCODE.EQ.122 ) THEN +* +* ASCII is assumed - ZCODE is the ASCII code of either lower or +* upper case 'Z'. +* + IF( INTA.GE.97 .AND. INTA.LE.122 ) INTA = INTA - 32 + IF( INTB.GE.97 .AND. INTB.LE.122 ) INTB = INTB - 32 +* + ELSE IF( ZCODE.EQ.233 .OR. ZCODE.EQ.169 ) THEN +* +* EBCDIC is assumed - ZCODE is the EBCDIC code of either lower or +* upper case 'Z'. +* + IF( INTA.GE.129 .AND. INTA.LE.137 .OR. + $ INTA.GE.145 .AND. INTA.LE.153 .OR. + $ INTA.GE.162 .AND. INTA.LE.169 ) INTA = INTA + 64 + IF( INTB.GE.129 .AND. INTB.LE.137 .OR. + $ INTB.GE.145 .AND. INTB.LE.153 .OR. + $ INTB.GE.162 .AND. INTB.LE.169 ) INTB = INTB + 64 +* + ELSE IF( ZCODE.EQ.218 .OR. ZCODE.EQ.250 ) THEN +* +* ASCII is assumed, on Prime machines - ZCODE is the ASCII code +* plus 128 of either lower or upper case 'Z'. +* + IF( INTA.GE.225 .AND. INTA.LE.250 ) INTA = INTA - 32 + IF( INTB.GE.225 .AND. INTB.LE.250 ) INTB = INTB - 32 + END IF + LSAME = INTA.EQ.INTB +* +* RETURN +* +* End of LSAME +* + END + SUBROUTINE XERBLA( SRNAME, INFO ) +* +* -- LAPACK auxiliary routine (preliminary version) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* February 29, 1992 +* +* .. Scalar Arguments .. + CHARACTER*6 SRNAME + INTEGER INFO +* .. +* +* Purpose +* ======= +* +* XERBLA is an error handler for the LAPACK routines. +* It is called by an LAPACK routine if an input parameter has an +* invalid value. A message is printed and execution stops. +* +* Installers may consider modifying the STOP statement in order to +* call system-specific exception-handling facilities. +* +* Arguments +* ========= +* +* SRNAME (input) CHARACTER*6 +* The name of the routine which called XERBLA. +* +* INFO (input) INTEGER +* The position of the invalid parameter in the parameter list +* of the calling routine. +* +* + WRITE( *, FMT = 9999 )SRNAME, INFO +* + STOP +* + 9999 FORMAT( ' ** On entry to ', A6, ' parameter number ', I2, ' had ', + $ 'an illegal value' ) +* +* End of XERBLA +* + END diff --git a/src/eos/eos_math_special.f b/src/eos/eos_math_special.f index 911d005..007a516 100644 --- a/src/eos/eos_math_special.f +++ b/src/eos/eos_math_special.f @@ -1,7042 +1,7042 @@ - double precision function myDASUM(n,dx,incx) -c -c takes the sum of the absolute values. -c jack dongarra, linpack, 3/11/78. -c modified 3/93 to return if incx .le. 0. -c modified 12/3/93, array(1) declarations changed to array(*) -c - double precision dx(*),dtemp - integer i,incx,m,mp1,n,nincx -c - myDASUM = 0.0d0 - dtemp = 0.0d0 - if( n.le.0 .or. incx.le.0 )return - if(incx.eq.1)go to 20 -c -c code for increment not equal to 1 -c - nincx = n*incx - do 10 i = 1,nincx,incx - dtemp = dtemp + dabs(dx(i)) - 10 continue - myDASUM = dtemp - return -c -c code for increment equal to 1 -c -c -c clean-up loop -c - 20 m = mod(n,6) - if( m .eq. 0 ) go to 40 - do 30 i = 1,m - dtemp = dtemp + dabs(dx(i)) - 30 continue - if( n .lt. 6 ) go to 60 - 40 mp1 = m + 1 - do 50 i = mp1,n,6 - dtemp = dtemp + dabs(dx(i)) + dabs(dx(i + 1)) + dabs(dx(i + 2)) - * + dabs(dx(i + 3)) + dabs(dx(i + 4)) + dabs(dx(i + 5)) - 50 continue - 60 myDASUM = dtemp - return - end - subroutine xDAXPY(n,da,dx,incx,dy,incy) -c -c constant times a vector plus a vector. -c uses unrolled loops for increments equal to one. -c jack dongarra, linpack, 3/11/78. -c modified 12/3/93, array(1) declarations changed to array(*) -c - double precision dx(*),dy(*),da - integer i,incx,incy,ix,iy,m,mp1,n -c - if(n.le.0)return - if (da .eq. 0.0d0) return - if(incx.eq.1.and.incy.eq.1)go to 20 -c -c code for unequal increments or equal increments -c not equal to 1 -c - ix = 1 - iy = 1 - if(incx.lt.0)ix = (-n+1)*incx + 1 - if(incy.lt.0)iy = (-n+1)*incy + 1 - do 10 i = 1,n - dy(iy) = dy(iy) + da*dx(ix) - ix = ix + incx - iy = iy + incy - 10 continue - return -c -c code for both increments equal to 1 -c -c -c clean-up loop -c - 20 m = mod(n,4) - if( m .eq. 0 ) go to 40 - do 30 i = 1,m - dy(i) = dy(i) + da*dx(i) - 30 continue - if( n .lt. 4 ) return - 40 mp1 = m + 1 - do 50 i = mp1,n,4 - dy(i) = dy(i) + da*dx(i) - dy(i + 1) = dy(i + 1) + da*dx(i + 1) - dy(i + 2) = dy(i + 2) + da*dx(i + 2) - dy(i + 3) = dy(i + 3) + da*dx(i + 3) - 50 continue - return - end - subroutine xDCOPY(n,dx,incx,dy,incy) -c -c copies a vector, x, to a vector, y. -c uses unrolled loops for increments equal to one. -c jack dongarra, linpack, 3/11/78. -c modified 12/3/93, array(1) declarations changed to array(*) -c - double precision dx(*),dy(*) - integer i,incx,incy,ix,iy,m,mp1,n -c - if(n.le.0)return - if(incx.eq.1.and.incy.eq.1)go to 20 -c -c code for unequal increments or equal increments -c not equal to 1 -c - ix = 1 - iy = 1 - if(incx.lt.0)ix = (-n+1)*incx + 1 - if(incy.lt.0)iy = (-n+1)*incy + 1 - do 10 i = 1,n - dy(iy) = dx(ix) - ix = ix + incx - iy = iy + incy - 10 continue - return -c -c code for both increments equal to 1 -c -c -c clean-up loop -c - 20 m = mod(n,7) - if( m .eq. 0 ) go to 40 - do 30 i = 1,m - dy(i) = dx(i) - 30 continue - if( n .lt. 7 ) return - 40 mp1 = m + 1 - do 50 i = mp1,n,7 - dy(i) = dx(i) - dy(i + 1) = dx(i + 1) - dy(i + 2) = dx(i + 2) - dy(i + 3) = dx(i + 3) - dy(i + 4) = dx(i + 4) - dy(i + 5) = dx(i + 5) - dy(i + 6) = dx(i + 6) - 50 continue - return - end - double precision function myDDOT(n,dx,incx,dy,incy) -c -c forms the dot product of two vectors. -c uses unrolled loops for increments equal to one. -c jack dongarra, linpack, 3/11/78. -c modified 12/3/93, array(1) declarations changed to array(*) -c - double precision dx(*),dy(*),dtemp - integer i,incx,incy,ix,iy,m,mp1,n -c - myDDOT = 0.0d0 - dtemp = 0.0d0 - if(n.le.0)return - if(incx.eq.1.and.incy.eq.1)go to 20 -c -c code for unequal increments or equal increments -c not equal to 1 -c - ix = 1 - iy = 1 - if(incx.lt.0)ix = (-n+1)*incx + 1 - if(incy.lt.0)iy = (-n+1)*incy + 1 - do 10 i = 1,n - dtemp = dtemp + dx(ix)*dy(iy) - ix = ix + incx - iy = iy + incy - 10 continue - myDDOT = dtemp - return -c -c code for both increments equal to 1 -c -c -c clean-up loop -c - 20 m = mod(n,5) - if( m .eq. 0 ) go to 40 - do 30 i = 1,m - dtemp = dtemp + dx(i)*dy(i) - 30 continue - if( n .lt. 5 ) go to 60 - 40 mp1 = m + 1 - do 50 i = mp1,n,5 - dtemp = dtemp + dx(i)*dy(i) + dx(i + 1)*dy(i + 1) + - * dx(i + 2)*dy(i + 2) + dx(i + 3)*dy(i + 3) + dx(i + 4)*dy(i + 4) - 50 continue - 60 myDDOT = dtemp - return - end - - SUBROUTINE myDGECON( NORM, N, A, LDA, ANORM, RCOND, WORK, IWORK, - $ INFO ) -* -* -- LAPACK routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* February 29, 1992 -* -* .. Scalar Arguments .. - CHARACTER NORM - INTEGER INFO, LDA, N - DOUBLE PRECISION ANORM, RCOND -* .. -* .. Array Arguments .. - INTEGER IWORK( * ) - DOUBLE PRECISION A( LDA, * ), WORK( * ) -* .. -* -* Purpose -* ======= -* -* DGECON estimates the reciprocal of the condition number of a general -* real matrix A, in either the 1-norm or the infinity-norm, using -* the LU factorization computed by DGETRF. -* -* An estimate is obtained for norm(inv(A)), and the reciprocal of the -* condition number is computed as -* RCOND = 1 / ( norm(A) * norm(inv(A)) ). -* -* Arguments -* ========= -* -* NORM (input) CHARACTER*1 -* Specifies whether the 1-norm condition number or the -* infinity-norm condition number is required: -* = '1' or 'O': 1-norm; -* = 'I': Infinity-norm. -* -* N (input) INTEGER -* The order of the matrix A. N >= 0. -* -* A (input) DOUBLE PRECISION array, dimension (LDA,N) -* The factors L and U from the factorization A = P*L*U -* as computed by DGETRF. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(1,N). -* -* ANORM (input) DOUBLE PRECISION -* If NORM = '1' or 'O', the 1-norm of the original matrix A. -* If NORM = 'I', the infinity-norm of the original matrix A. -* -* RCOND (output) DOUBLE PRECISION -* The reciprocal of the condition number of the matrix A, -* computed as RCOND = 1/(norm(A) * norm(inv(A))). -* -* WORK (workspace) DOUBLE PRECISION array, dimension (4*N) -* -* IWORK (workspace) INTEGER array, dimension (N) -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE, ZERO - PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) -* .. -* .. Local Scalars .. - LOGICAL ONENRM - CHARACTER NORMIN - INTEGER IX, KASE, KASE1 - DOUBLE PRECISION AINVNM, SCALE, SL, SMLNUM, SU -* .. -* .. External Functions .. - LOGICAL myLSAME - INTEGER JDAMAX - DOUBLE PRECISION myDLAMCH - EXTERNAL myLSAME, JDAMAX, myDLAMCH -* .. -* .. External Subroutines .. - EXTERNAL myDLACON, myDLATRS, myDRSCL, myXERBLA -* .. -* .. Intrinsic Functions .. - INTRINSIC ABS, MAX -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - ONENRM = NORM.EQ.'1' .OR. myLSAME( NORM, 'O' ) - IF( .NOT.ONENRM .AND. .NOT.myLSAME( NORM, 'I' ) ) THEN - INFO = -1 - ELSE IF( N.LT.0 ) THEN - INFO = -2 - ELSE IF( LDA.LT.MAX( 1, N ) ) THEN - INFO = -4 - ELSE IF( ANORM.LT.ZERO ) THEN - INFO = -5 - END IF - IF( INFO.NE.0 ) THEN - CALL myXERBLA( 'DGECON', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - RCOND = ZERO - IF( N.EQ.0 ) THEN - RCOND = ONE - RETURN - ELSE IF( ANORM.EQ.ZERO ) THEN - RETURN - END IF -* - SMLNUM = myDLAMCH( 'Safe minimum' ) -* -* Estimate the norm of inv(A). -* - AINVNM = ZERO - NORMIN = 'N' - IF( ONENRM ) THEN - KASE1 = 1 - ELSE - KASE1 = 2 - END IF - KASE = 0 - 10 CONTINUE - CALL myDLACON( N, WORK( N+1 ), WORK, IWORK, AINVNM, KASE ) - IF( KASE.NE.0 ) THEN - IF( KASE.EQ.KASE1 ) THEN -* -* Multiply by inv(L). -* - CALL myDLATRS( 'Lower', 'No transpose', 'Unit', NORMIN,N,A, - $ LDA, WORK, SL, WORK( 2*N+1 ), INFO ) -* -* Multiply by inv(U). -* - CALL myDLATRS( 'Upper', 'No transpose', 'Non-unit',NORMIN,N, - $ A, LDA, WORK, SU, WORK( 3*N+1 ), INFO ) - ELSE -* -* Multiply by inv(U'). -* - CALL myDLATRS( 'Upper', 'Transpose', 'Non-unit',NORMIN,N,A, - $ LDA, WORK, SU, WORK( 3*N+1 ), INFO ) -* -* Multiply by inv(L'). -* - CALL myDLATRS( 'Lower', 'Transpose', 'Unit', NORMIN, N, A, - $ LDA, WORK, SL, WORK( 2*N+1 ), INFO ) - END IF -* -* Divide X by 1/(SL*SU) if doing so will not cause overflow. -* - SCALE = SL*SU - NORMIN = 'Y' - IF( SCALE.NE.ONE ) THEN - IX = JDAMAX( N, WORK, 1 ) - IF( SCALE.LT.ABS( WORK( IX ) )*SMLNUM .OR. SCALE.EQ.ZERO ) - $ GO TO 20 - CALL myDRSCL( N, SCALE, WORK, 1 ) - END IF - GO TO 10 - END IF -* -* Compute the estimate of the reciprocal condition number. -* - IF( AINVNM.NE.ZERO ) - $ RCOND = ( ONE / AINVNM ) / ANORM -* - 20 CONTINUE - RETURN -* -* End of DGECON -* - END - SUBROUTINE myDGEEQU( M, N, A, LDA, R, C, ROWCND, COLCND, AMAX, - $ INFO ) -* -* -- LAPACK routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* March 31, 1993 -* -* .. Scalar Arguments .. - INTEGER INFO, LDA, M, N - DOUBLE PRECISION AMAX, COLCND, ROWCND -* .. -* .. Array Arguments .. - DOUBLE PRECISION A( LDA, * ), C( * ), R( * ) -* .. -* -* Purpose -* ======= -* -* DGEEQU computes row and column scalings intended to equilibrate an -* M-by-N matrix A and reduce its condition number. R returns the row -* scale factors and C the column scale factors, chosen to try to make -* the largest element in each row and column of the matrix B with -* elements B(i,j)=R(i)*A(i,j)*C(j) have absolute value 1. -* -* R(i) and C(j) are restricted to be between SMLNUM = smallest safe -* number and BIGNUM = largest safe number. Use of these scaling -* factors is not guaranteed to reduce the condition number of A but -* works well in practice. -* -* Arguments -* ========= -* -* M (input) INTEGER -* The number of rows of the matrix A. M >= 0. -* -* N (input) INTEGER -* The number of columns of the matrix A. N >= 0. -* -* A (input) DOUBLE PRECISION array, dimension (LDA,N) -* The M-by-N matrix whose equilibration factors are -* to be computed. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(1,M). -* -* R (output) DOUBLE PRECISION array, dimension (M) -* If INFO = 0 or INFO > M, R contains the row scale factors -* for A. -* -* C (output) DOUBLE PRECISION array, dimension (N) -* If INFO = 0, C contains the column scale factors for A. -* -* ROWCND (output) DOUBLE PRECISION -* If INFO = 0 or INFO > M, ROWCND contains the ratio of the -* smallest R(i) to the largest R(i). If ROWCND >= 0.1 and -* AMAX is neither too large nor too small, it is not worth -* scaling by R. -* -* COLCND (output) DOUBLE PRECISION -* If INFO = 0, COLCND contains the ratio of the smallest -* C(i) to the largest C(i). If COLCND >= 0.1, it is not -* worth scaling by C. -* -* AMAX (output) DOUBLE PRECISION -* Absolute value of largest matrix element. If AMAX is very -* close to overflow or very close to underflow, the matrix -* should be scaled. -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* > 0: if INFO = i, and i is -* <= M: the i-th row of A is exactly zero -* > M: the (i-M)-th column of A is exactly zero -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE, ZERO - PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) -* .. -* .. Local Scalars .. - INTEGER I, J - DOUBLE PRECISION BIGNUM, RCMAX, RCMIN, SMLNUM -* .. -* .. External Functions .. - DOUBLE PRECISION myDLAMCH - EXTERNAL myDLAMCH -* .. -* .. External Subroutines .. - EXTERNAL myXERBLA -* .. -* .. Intrinsic Functions .. - INTRINSIC ABS, MAX, MIN -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - IF( M.LT.0 ) THEN - INFO = -1 - ELSE IF( N.LT.0 ) THEN - INFO = -2 - ELSE IF( LDA.LT.MAX( 1, M ) ) THEN - INFO = -4 - END IF - IF( INFO.NE.0 ) THEN - CALL myXERBLA( 'DGEEQU', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - IF( M.EQ.0 .OR. N.EQ.0 ) THEN - ROWCND = ONE - COLCND = ONE - AMAX = ZERO - RETURN - END IF -* -* Get machine constants. -* - SMLNUM = myDLAMCH( 'S' ) - BIGNUM = ONE / SMLNUM -* -* Compute row scale factors. -* - DO 10 I = 1, M - R( I ) = ZERO - 10 CONTINUE -* -* Find the maximum element in each row. -* - DO 30 J = 1, N - DO 20 I = 1, M - R( I ) = MAX( R( I ), ABS( A( I, J ) ) ) - 20 CONTINUE - 30 CONTINUE -* -* Find the maximum and minimum scale factors. -* - RCMIN = BIGNUM - RCMAX = ZERO - DO 40 I = 1, M - RCMAX = MAX( RCMAX, R( I ) ) - RCMIN = MIN( RCMIN, R( I ) ) - 40 CONTINUE - AMAX = RCMAX -* - IF( RCMIN.EQ.ZERO ) THEN -* -* Find the first zero scale factor and return an error code. -* - DO 50 I = 1, M - IF( R( I ).EQ.ZERO ) THEN - INFO = I - RETURN - END IF - 50 CONTINUE - ELSE -* -* Invert the scale factors. -* - DO 60 I = 1, M - R( I ) = ONE / MIN( MAX( R( I ), SMLNUM ), BIGNUM ) - 60 CONTINUE -* -* Compute ROWCND = min(R(I)) / max(R(I)) -* - ROWCND = MAX( RCMIN, SMLNUM ) / MIN( RCMAX, BIGNUM ) - END IF -* -* Compute column scale factors -* - DO 70 J = 1, N - C( J ) = ZERO - 70 CONTINUE -* -* Find the maximum element in each column, -* assuming the row scaling computed above. -* - DO 90 J = 1, N - DO 80 I = 1, M - C( J ) = MAX( C( J ), ABS( A( I, J ) )*R( I ) ) - 80 CONTINUE - 90 CONTINUE -* -* Find the maximum and minimum scale factors. -* - RCMIN = BIGNUM - RCMAX = ZERO - DO 100 J = 1, N - RCMIN = MIN( RCMIN, C( J ) ) - RCMAX = MAX( RCMAX, C( J ) ) - 100 CONTINUE -* - IF( RCMIN.EQ.ZERO ) THEN -* -* Find the first zero scale factor and return an error code. -* - DO 110 J = 1, N - IF( C( J ).EQ.ZERO ) THEN - INFO = M + J - RETURN - END IF - 110 CONTINUE - ELSE -* -* Invert the scale factors. -* - DO 120 J = 1, N - C( J ) = ONE / MIN( MAX( C( J ), SMLNUM ), BIGNUM ) - 120 CONTINUE -* -* Compute COLCND = min(C(J)) / max(C(J)) -* - COLCND = MAX( RCMIN, SMLNUM ) / MIN( RCMAX, BIGNUM ) - END IF -* - RETURN -* -* End of DGEEQU -* - END - SUBROUTINE myDGEMM (TRANSA,TRANSB,M,N,K,ALPHA,A,LDA,B,LDB, - $ BETA,C,LDC) -* .. Scalar Arguments .. - CHARACTER*1 TRANSA, TRANSB - INTEGER M, N, K, LDA, LDB, LDC - DOUBLE PRECISION ALPHA, BETA -* .. Array Arguments .. - DOUBLE PRECISION A( LDA, * ), B( LDB, * ), C( LDC, * ) -* .. -* -* Purpose -* ======= -* -* myDGEMM performs one of the matrix-matrix operations -* -* C := alpha*op( A )*op( B ) + beta*C, -* -* where op( X ) is one of -* -* op( X ) = X or op( X ) = X', -* -* alpha and beta are scalars, and A, B and C are matrices, with op( A ) -* an m by k matrix, op( B ) a k by n matrix and C an m by n matrix. -* -* Parameters -* ========== -* -* TRANSA - CHARACTER*1. -* On entry, TRANSA specifies the form of op( A ) to be used in -* the matrix multiplication as follows: -* -* TRANSA = 'N' or 'n', op( A ) = A. -* -* TRANSA = 'T' or 't', op( A ) = A'. -* -* TRANSA = 'C' or 'c', op( A ) = A'. -* -* Unchanged on exit. -* -* TRANSB - CHARACTER*1. -* On entry, TRANSB specifies the form of op( B ) to be used in -* the matrix multiplication as follows: -* -* TRANSB = 'N' or 'n', op( B ) = B. -* -* TRANSB = 'T' or 't', op( B ) = B'. -* -* TRANSB = 'C' or 'c', op( B ) = B'. -* -* Unchanged on exit. -* -* M - INTEGER. -* On entry, M specifies the number of rows of the matrix -* op( A ) and of the matrix C. M must be at least zero. -* Unchanged on exit. -* -* N - INTEGER. -* On entry, N specifies the number of columns of the matrix -* op( B ) and the number of columns of the matrix C. N must be -* at least zero. -* Unchanged on exit. -* -* K - INTEGER. -* On entry, K specifies the number of columns of the matrix -* op( A ) and the number of rows of the matrix op( B ). K must -* be at least zero. -* Unchanged on exit. -* -* ALPHA - DOUBLE PRECISION. -* On entry, ALPHA specifies the scalar alpha. -* Unchanged on exit. -* -* A - DOUBLE PRECISION array of DIMENSION ( LDA, ka ), where ka is -* k when TRANSA = 'N' or 'n', and is m otherwise. -* Before entry with TRANSA = 'N' or 'n', the leading m by k -* part of the array A must contain the matrix A, otherwise -* the leading k by m part of the array A must contain the -* matrix A. -* Unchanged on exit. -* -* LDA - INTEGER. -* On entry, LDA specifies the first dimension of A as declared -* in the calling (sub) program. When TRANSA = 'N' or 'n' then -* LDA must be at least max( 1, m ), otherwise LDA must be at -* least max( 1, k ). -* Unchanged on exit. -* -* B - DOUBLE PRECISION array of DIMENSION ( LDB, kb ), where kb is -* n when TRANSB = 'N' or 'n', and is k otherwise. -* Before entry with TRANSB = 'N' or 'n', the leading k by n -* part of the array B must contain the matrix B, otherwise -* the leading n by k part of the array B must contain the -* matrix B. -* Unchanged on exit. -* -* LDB - INTEGER. -* On entry, LDB specifies the first dimension of B as declared -* in the calling (sub) program. When TRANSB = 'N' or 'n' then -* LDB must be at least max( 1, k ), otherwise LDB must be at -* least max( 1, n ). -* Unchanged on exit. -* -* BETA - DOUBLE PRECISION. -* On entry, BETA specifies the scalar beta. When BETA is -* supplied as zero then C need not be set on input. -* Unchanged on exit. -* -* C - DOUBLE PRECISION array of DIMENSION ( LDC, n ). -* Before entry, the leading m by n part of the array C must -* contain the matrix C, except when beta is zero, in which -* case C need not be set on entry. -* On exit, the array C is overwritten by the m by n matrix -* ( alpha*op( A )*op( B ) + beta*C ). -* -* LDC - INTEGER. -* On entry, LDC specifies the first dimension of C as declared -* in the calling (sub) program. LDC must be at least -* max( 1, m ). -* Unchanged on exit. -* -* -* Level 3 Blas routine. -* -* -- Written on 8-February-1989. -* Jack Dongarra, Argonne National Laboratory. -* Iain Duff, AERE Harwell. -* Jeremy Du Croz, Numerical Algorithms Group Ltd. -* Sven Hammarling, Numerical Algorithms Group Ltd. -* -* -* .. External Functions .. - LOGICAL myLSAME - EXTERNAL myLSAME -* .. External Subroutines .. - EXTERNAL myXERBLA -* .. Intrinsic Functions .. - INTRINSIC MAX -* .. Local Scalars .. - LOGICAL NOTA, NOTB - INTEGER I, INFO, J, L, NCOLA, NROWA, NROWB - DOUBLE PRECISION TEMP -* .. Parameters .. - DOUBLE PRECISION ONE , ZERO - PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) -* .. -* .. Executable Statements .. -* -* Set NOTA and NOTB as true if A and B respectively are not -* transposed and set NROWA, NCOLA and NROWB as the number of rows -* and columns of A and the number of rows of B respectively. -* - NOTA = myLSAME( TRANSA, 'N' ) - NOTB = myLSAME( TRANSB, 'N' ) - IF( NOTA )THEN - NROWA = M - NCOLA = K - ELSE - NROWA = K - NCOLA = M - END IF - IF( NOTB )THEN - NROWB = K - ELSE - NROWB = N - END IF -* -* Test the input parameters. -* - INFO = 0 - IF( ( .NOT.NOTA ).AND. - $ ( .NOT.myLSAME( TRANSA, 'C' ) ).AND. - $ ( .NOT.myLSAME( TRANSA, 'T' ) ) )THEN - INFO = 1 - ELSE IF( ( .NOT.NOTB ).AND. - $ ( .NOT.myLSAME( TRANSB, 'C' ) ).AND. - $ ( .NOT.myLSAME( TRANSB, 'T' ) ) )THEN - INFO = 2 - ELSE IF( M .LT.0 )THEN - INFO = 3 - ELSE IF( N .LT.0 )THEN - INFO = 4 - ELSE IF( K .LT.0 )THEN - INFO = 5 - ELSE IF( LDA.LT.MAX( 1, NROWA ) )THEN - INFO = 8 - ELSE IF( LDB.LT.MAX( 1, NROWB ) )THEN - INFO = 10 - ELSE IF( LDC.LT.MAX( 1, M ) )THEN - INFO = 13 - END IF - IF( INFO.NE.0 )THEN - CALL myXERBLA( 'DGEMM ', INFO ) - RETURN - END IF -* -* Quick return if possible. -* - IF( ( M.EQ.0 ).OR.( N.EQ.0 ).OR. - $ ( ( ( ALPHA.EQ.ZERO ).OR.( K.EQ.0 ) ).AND.( BETA.EQ.ONE ) ) ) - $ RETURN -* -* And if alpha.eq.zero. -* - IF( ALPHA.EQ.ZERO )THEN - IF( BETA.EQ.ZERO )THEN - DO 20, J = 1, N - DO 10, I = 1, M - C( I, J ) = ZERO - 10 CONTINUE - 20 CONTINUE - ELSE - DO 40, J = 1, N - DO 30, I = 1, M - C( I, J ) = BETA*C( I, J ) - 30 CONTINUE - 40 CONTINUE - END IF - RETURN - END IF -* -* Start the operations. -* - IF( NOTB )THEN - IF( NOTA )THEN -* -* Form C := alpha*A*B + beta*C. -* - DO 90, J = 1, N - IF( BETA.EQ.ZERO )THEN - DO 50, I = 1, M - C( I, J ) = ZERO - 50 CONTINUE - ELSE IF( BETA.NE.ONE )THEN - DO 60, I = 1, M - C( I, J ) = BETA*C( I, J ) - 60 CONTINUE - END IF - DO 80, L = 1, K - IF( B( L, J ).NE.ZERO )THEN - TEMP = ALPHA*B( L, J ) - DO 70, I = 1, M - C( I, J ) = C( I, J ) + TEMP*A( I, L ) - 70 CONTINUE - END IF - 80 CONTINUE - 90 CONTINUE - ELSE -* -* Form C := alpha*A'*B + beta*C -* - DO 120, J = 1, N - DO 110, I = 1, M - TEMP = ZERO - DO 100, L = 1, K - TEMP = TEMP + A( L, I )*B( L, J ) - 100 CONTINUE - IF( BETA.EQ.ZERO )THEN - C( I, J ) = ALPHA*TEMP - ELSE - C( I, J ) = ALPHA*TEMP + BETA*C( I, J ) - END IF - 110 CONTINUE - 120 CONTINUE - END IF - ELSE - IF( NOTA )THEN -* -* Form C := alpha*A*B' + beta*C -* - DO 170, J = 1, N - IF( BETA.EQ.ZERO )THEN - DO 130, I = 1, M - C( I, J ) = ZERO - 130 CONTINUE - ELSE IF( BETA.NE.ONE )THEN - DO 140, I = 1, M - C( I, J ) = BETA*C( I, J ) - 140 CONTINUE - END IF - DO 160, L = 1, K - IF( B( J, L ).NE.ZERO )THEN - TEMP = ALPHA*B( J, L ) - DO 150, I = 1, M - C( I, J ) = C( I, J ) + TEMP*A( I, L ) - 150 CONTINUE - END IF - 160 CONTINUE - 170 CONTINUE - ELSE -* -* Form C := alpha*A'*B' + beta*C -* - DO 200, J = 1, N - DO 190, I = 1, M - TEMP = ZERO - DO 180, L = 1, K - TEMP = TEMP + A( L, I )*B( J, L ) - 180 CONTINUE - IF( BETA.EQ.ZERO )THEN - C( I, J ) = ALPHA*TEMP - ELSE - C( I, J ) = ALPHA*TEMP + BETA*C( I, J ) - END IF - 190 CONTINUE - 200 CONTINUE - END IF - END IF -* - RETURN -* -* End of myDGEMM . -* - END - SUBROUTINE myDGEMV(TRANS,M,N,ALPHA,A,LDA,X,INCX, - $ BETA,Y,INCY) -* .. Scalar Arguments .. - DOUBLE PRECISION ALPHA, BETA - INTEGER INCX, INCY, LDA, M, N - CHARACTER*1 TRANS -* .. Array Arguments .. - DOUBLE PRECISION A( LDA, * ), X( * ), Y( * ) -* .. -* -* Purpose -* ======= -* -* DGEMV performs one of the matrix-vector operations -* -* y := alpha*A*x + beta*y, or y := alpha*A'*x + beta*y, -* -* where alpha and beta are scalars, x and y are vectors and A is an -* m by n matrix. -* -* Parameters -* ========== -* -* TRANS - CHARACTER*1. -* On entry, TRANS specifies the operation to be performed as -* follows: -* -* TRANS = 'N' or 'n' y := alpha*A*x + beta*y. -* -* TRANS = 'T' or 't' y := alpha*A'*x + beta*y. -* -* TRANS = 'C' or 'c' y := alpha*A'*x + beta*y. -* -* Unchanged on exit. -* -* M - INTEGER. -* On entry, M specifies the number of rows of the matrix A. -* M must be at least zero. -* Unchanged on exit. -* -* N - INTEGER. -* On entry, N specifies the number of columns of the matrix A. -* N must be at least zero. -* Unchanged on exit. -* -* ALPHA - DOUBLE PRECISION. -* On entry, ALPHA specifies the scalar alpha. -* Unchanged on exit. -* -* A - DOUBLE PRECISION array of DIMENSION ( LDA, n ). -* Before entry, the leading m by n part of the array A must -* contain the matrix of coefficients. -* Unchanged on exit. -* -* LDA - INTEGER. -* On entry, LDA specifies the first dimension of A as declared -* in the calling (sub) program. LDA must be at least -* max( 1, m ). -* Unchanged on exit. -* -* X - DOUBLE PRECISION array of DIMENSION at least -* ( 1 + ( n - 1 )*abs( INCX ) ) when TRANS = 'N' or 'n' -* and at least -* ( 1 + ( m - 1 )*abs( INCX ) ) otherwise. -* Before entry, the incremented array X must contain the -* vector x. -* Unchanged on exit. -* -* INCX - INTEGER. -* On entry, INCX specifies the increment for the elements of -* X. INCX must not be zero. -* Unchanged on exit. -* -* BETA - DOUBLE PRECISION. -* On entry, BETA specifies the scalar beta. When BETA is -* supplied as zero then Y need not be set on input. -* Unchanged on exit. -* -* Y - DOUBLE PRECISION array of DIMENSION at least -* ( 1 + ( m - 1 )*abs( INCY ) ) when TRANS = 'N' or 'n' -* and at least -* ( 1 + ( n - 1 )*abs( INCY ) ) otherwise. -* Before entry with BETA non-zero, the incremented array Y -* must contain the vector y. On exit, Y is overwritten by the -* updated vector y. -* -* INCY - INTEGER. -* On entry, INCY specifies the increment for the elements of -* Y. INCY must not be zero. -* Unchanged on exit. -* -* -* Level 2 Blas routine. -* -* -- Written on 22-October-1986. -* Jack Dongarra, Argonne National Lab. -* Jeremy Du Croz, Nag Central Office. -* Sven Hammarling, Nag Central Office. -* Richard Hanson, Sandia National Labs. -* -* -* .. Parameters .. - DOUBLE PRECISION ONE , ZERO - PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) -* .. Local Scalars .. - DOUBLE PRECISION TEMP - INTEGER I, INFO, IX, IY, J, JX, JY, KX, KY, LENX, LENY -* .. External Functions .. - LOGICAL myLSAME - EXTERNAL myLSAME -* .. External Subroutines .. - EXTERNAL myXERBLA -* .. Intrinsic Functions .. - INTRINSIC MAX -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - IF ( .NOT.myLSAME( TRANS, 'N' ).AND. - $ .NOT.myLSAME( TRANS, 'T' ).AND. - $ .NOT.myLSAME( TRANS, 'C' ) )THEN - INFO = 1 - ELSE IF( M.LT.0 )THEN - INFO = 2 - ELSE IF( N.LT.0 )THEN - INFO = 3 - ELSE IF( LDA.LT.MAX( 1, M ) )THEN - INFO = 6 - ELSE IF( INCX.EQ.0 )THEN - INFO = 8 - ELSE IF( INCY.EQ.0 )THEN - INFO = 11 - END IF - IF( INFO.NE.0 )THEN - CALL myXERBLA( 'DGEMV ', INFO ) - RETURN - END IF -* -* Quick return if possible. -* - IF( ( M.EQ.0 ).OR.( N.EQ.0 ).OR. - $ ( ( ALPHA.EQ.ZERO ).AND.( BETA.EQ.ONE ) ) ) - $ RETURN -* -* Set LENX and LENY, the lengths of the vectors x and y, and set -* up the start points in X and Y. -* - IF( myLSAME( TRANS, 'N' ) )THEN - LENX = N - LENY = M - ELSE - LENX = M - LENY = N - END IF - IF( INCX.GT.0 )THEN - KX = 1 - ELSE - KX = 1 - ( LENX - 1 )*INCX - END IF - IF( INCY.GT.0 )THEN - KY = 1 - ELSE - KY = 1 - ( LENY - 1 )*INCY - END IF -* -* Start the operations. In this version the elements of A are -* accessed sequentially with one pass through A. -* -* First form y := beta*y. -* - IF( BETA.NE.ONE )THEN - IF( INCY.EQ.1 )THEN - IF( BETA.EQ.ZERO )THEN - DO 10, I = 1, LENY - Y( I ) = ZERO - 10 CONTINUE - ELSE - DO 20, I = 1, LENY - Y( I ) = BETA*Y( I ) - 20 CONTINUE - END IF - ELSE - IY = KY - IF( BETA.EQ.ZERO )THEN - DO 30, I = 1, LENY - Y( IY ) = ZERO - IY = IY + INCY - 30 CONTINUE - ELSE - DO 40, I = 1, LENY - Y( IY ) = BETA*Y( IY ) - IY = IY + INCY - 40 CONTINUE - END IF - END IF - END IF - IF( ALPHA.EQ.ZERO ) - $ RETURN - IF( myLSAME( TRANS, 'N' ) )THEN -* -* Form y := alpha*A*x + y. -* - JX = KX - IF( INCY.EQ.1 )THEN - DO 60, J = 1, N - IF( X( JX ).NE.ZERO )THEN - TEMP = ALPHA*X( JX ) - DO 50, I = 1, M - Y( I ) = Y( I ) + TEMP*A( I, J ) - 50 CONTINUE - END IF - JX = JX + INCX - 60 CONTINUE - ELSE - DO 80, J = 1, N - IF( X( JX ).NE.ZERO )THEN - TEMP = ALPHA*X( JX ) - IY = KY - DO 70, I = 1, M - Y( IY ) = Y( IY ) + TEMP*A( I, J ) - IY = IY + INCY - 70 CONTINUE - END IF - JX = JX + INCX - 80 CONTINUE - END IF - ELSE -* -* Form y := alpha*A'*x + y. -* - JY = KY - IF( INCX.EQ.1 )THEN - DO 100, J = 1, N - TEMP = ZERO - DO 90, I = 1, M - TEMP = TEMP + A( I, J )*X( I ) - 90 CONTINUE - Y( JY ) = Y( JY ) + ALPHA*TEMP - JY = JY + INCY - 100 CONTINUE - ELSE - DO 120, J = 1, N - TEMP = ZERO - IX = KX - DO 110, I = 1, M - TEMP = TEMP + A( I, J )*X( IX ) - IX = IX + INCX - 110 CONTINUE - Y( JY ) = Y( JY ) + ALPHA*TEMP - JY = JY + INCY - 120 CONTINUE - END IF - END IF -* - RETURN -* -* End of DGEMV . -* - END - SUBROUTINE myDGER( M, N, ALPHA, X, INCX, Y, INCY, A, LDA ) -* .. Scalar Arguments .. - DOUBLE PRECISION ALPHA - INTEGER INCX, INCY, LDA, M, N -* .. Array Arguments .. - DOUBLE PRECISION A( LDA, * ), X( * ), Y( * ) -* .. -* -* Purpose -* ======= -* -* DGER performs the rank 1 operation -* -* A := alpha*x*y' + A, -* -* where alpha is a scalar, x is an m element vector, y is an n element -* vector and A is an m by n matrix. -* -* Parameters -* ========== -* -* M - INTEGER. -* On entry, M specifies the number of rows of the matrix A. -* M must be at least zero. -* Unchanged on exit. -* -* N - INTEGER. -* On entry, N specifies the number of columns of the matrix A. -* N must be at least zero. -* Unchanged on exit. -* -* ALPHA - DOUBLE PRECISION. -* On entry, ALPHA specifies the scalar alpha. -* Unchanged on exit. -* -* X - DOUBLE PRECISION array of dimension at least -* ( 1 + ( m - 1 )*abs( INCX ) ). -* Before entry, the incremented array X must contain the m -* element vector x. -* Unchanged on exit. -* -* INCX - INTEGER. -* On entry, INCX specifies the increment for the elements of -* X. INCX must not be zero. -* Unchanged on exit. -* -* Y - DOUBLE PRECISION array of dimension at least -* ( 1 + ( n - 1 )*abs( INCY ) ). -* Before entry, the incremented array Y must contain the n -* element vector y. -* Unchanged on exit. -* -* INCY - INTEGER. -* On entry, INCY specifies the increment for the elements of -* Y. INCY must not be zero. -* Unchanged on exit. -* -* A - DOUBLE PRECISION array of DIMENSION ( LDA, n ). -* Before entry, the leading m by n part of the array A must -* contain the matrix of coefficients. On exit, A is -* overwritten by the updated matrix. -* -* LDA - INTEGER. -* On entry, LDA specifies the first dimension of A as declared -* in the calling (sub) program. LDA must be at least -* max( 1, m ). -* Unchanged on exit. -* -* -* Level 2 Blas routine. -* -* -- Written on 22-October-1986. -* Jack Dongarra, Argonne National Lab. -* Jeremy Du Croz, Nag Central Office. -* Sven Hammarling, Nag Central Office. -* Richard Hanson, Sandia National Labs. -* -* -* .. Parameters .. - DOUBLE PRECISION ZERO - PARAMETER ( ZERO = 0.0D+0 ) -* .. Local Scalars .. - DOUBLE PRECISION TEMP - INTEGER I, INFO, IX, J, JY, KX -* .. External Subroutines .. - EXTERNAL myXERBLA -* .. Intrinsic Functions .. - INTRINSIC MAX -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - IF ( M.LT.0 )THEN - INFO = 1 - ELSE IF( N.LT.0 )THEN - INFO = 2 - ELSE IF( INCX.EQ.0 )THEN - INFO = 5 - ELSE IF( INCY.EQ.0 )THEN - INFO = 7 - ELSE IF( LDA.LT.MAX( 1, M ) )THEN - INFO = 9 - END IF - IF( INFO.NE.0 )THEN - CALL myXERBLA( 'DGER ', INFO ) - RETURN - END IF -* -* Quick return if possible. -* - IF( ( M.EQ.0 ).OR.( N.EQ.0 ).OR.( ALPHA.EQ.ZERO ) ) - $ RETURN -* -* Start the operations. In this version the elements of A are -* accessed sequentially with one pass through A. -* - IF( INCY.GT.0 )THEN - JY = 1 - ELSE - JY = 1 - ( N - 1 )*INCY - END IF - IF( INCX.EQ.1 )THEN - DO 20, J = 1, N - IF( Y( JY ).NE.ZERO )THEN - TEMP = ALPHA*Y( JY ) - DO 10, I = 1, M - A( I, J ) = A( I, J ) + X( I )*TEMP - 10 CONTINUE - END IF - JY = JY + INCY - 20 CONTINUE - ELSE - IF( INCX.GT.0 )THEN - KX = 1 - ELSE - KX = 1 - ( M - 1 )*INCX - END IF - DO 40, J = 1, N - IF( Y( JY ).NE.ZERO )THEN - TEMP = ALPHA*Y( JY ) - IX = KX - DO 30, I = 1, M - A( I, J ) = A( I, J ) + X( IX )*TEMP - IX = IX + INCX - 30 CONTINUE - END IF - JY = JY + INCY - 40 CONTINUE - END IF -* - RETURN -* -* End of DGER . -* - END - SUBROUTINE myDGERFS(TRANS,N,NRHS,A,LDA,AF,LDAF,IPIV,B,LDB, - $ X, LDX, FERR, BERR, WORK, IWORK, INFO ) -* -* -- LAPACK routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* September 30, 1994 -* -* .. Scalar Arguments .. - CHARACTER TRANS - INTEGER INFO, LDA, LDAF, LDB, LDX, N, NRHS -* .. -* .. Array Arguments .. - INTEGER IPIV( * ), IWORK( * ) - DOUBLE PRECISION A( LDA, * ), AF( LDAF, * ), B( LDB, * ), - $ BERR( * ), FERR( * ), WORK( * ), X( LDX, * ) -* .. -* -* Purpose -* ======= -* -* DGERFS improves the computed solution to a system of linear -* equations and provides error bounds and backward error estimates for -* the solution. -* -* Arguments -* ========= -* -* TRANS (input) CHARACTER*1 -* Specifies the form of the system of equations: -* = 'N': A * X = B (No transpose) -* = 'T': A**T * X = B (Transpose) -* = 'C': A**H * X = B (Conjugate transpose = Transpose) -* -* N (input) INTEGER -* The order of the matrix A. N >= 0. -* -* NRHS (input) INTEGER -* The number of right hand sides, i.e., the number of columns -* of the matrices B and X. NRHS >= 0. -* -* A (input) DOUBLE PRECISION array, dimension (LDA,N) -* The original N-by-N matrix A. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(1,N). -* -* AF (input) DOUBLE PRECISION array, dimension (LDAF,N) -* The factors L and U from the factorization A = P*L*U -* as computed by DGETRF. -* -* LDAF (input) INTEGER -* The leading dimension of the array AF. LDAF >= max(1,N). -* -* IPIV (input) INTEGER array, dimension (N) -* The pivot indices from DGETRF; for 1<=i<=N, row i of the -* matrix was interchanged with row IPIV(i). -* -* B (input) DOUBLE PRECISION array, dimension (LDB,NRHS) -* The right hand side matrix B. -* -* LDB (input) INTEGER -* The leading dimension of the array B. LDB >= max(1,N). -* -* X (input/output) DOUBLE PRECISION array, dimension (LDX,NRHS) -* On entry, the solution matrix X, as computed by DGETRS. -* On exit, the improved solution matrix X. -* -* LDX (input) INTEGER -* The leading dimension of the array X. LDX >= max(1,N). -* -* FERR (output) DOUBLE PRECISION array, dimension (NRHS) -* The estimated forward error bound for each solution vector -* X(j) (the j-th column of the solution matrix X). -* If XTRUE is the true solution corresponding to X(j), FERR(j) -* is an estimated upper bound for the magnitude of the largest -* element in (X(j) - XTRUE) divided by the magnitude of the -* largest element in X(j). The estimate is as reliable as -* the estimate for RCOND, and is almost always a slight -* overestimate of the true error. -* -* BERR (output) DOUBLE PRECISION array, dimension (NRHS) -* The componentwise relative backward error of each solution -* vector X(j) (i.e., the smallest relative change in -* any element of A or B that makes X(j) an exact solution). -* -* WORK (workspace) DOUBLE PRECISION array, dimension (3*N) -* -* IWORK (workspace) INTEGER array, dimension (N) -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* -* Internal Parameters -* =================== -* -* ITMAX is the maximum number of steps of iterative refinement. -* -* ===================================================================== -* -* .. Parameters .. - INTEGER ITMAX - PARAMETER ( ITMAX = 5 ) - DOUBLE PRECISION ZERO - PARAMETER ( ZERO = 0.0D+0 ) - DOUBLE PRECISION ONE - PARAMETER ( ONE = 1.0D+0 ) - DOUBLE PRECISION TWO - PARAMETER ( TWO = 2.0D+0 ) - DOUBLE PRECISION THREE - PARAMETER ( THREE = 3.0D+0 ) -* .. -* .. Local Scalars .. - LOGICAL NOTRAN - CHARACTER TRANST - INTEGER COUNT, I, J, K, KASE, NZ - DOUBLE PRECISION EPS, LSTRES, S, SAFE1, SAFE2, SAFMIN, XK -* .. -* .. External Subroutines .. - EXTERNAL xDAXPY, xDCOPY, myDGEMV, myDGETRS, myDLACON, - $ myXERBLA -* .. -* .. Intrinsic Functions .. - INTRINSIC ABS, MAX -* .. -* .. External Functions .. - LOGICAL myLSAME - DOUBLE PRECISION myDLAMCH - EXTERNAL myLSAME, myDLAMCH -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - NOTRAN = myLSAME( TRANS, 'N' ) - IF( .NOT.NOTRAN .AND. .NOT.myLSAME( TRANS, 'T' ) .AND. .NOT. - $ myLSAME( TRANS, 'C' ) ) THEN - INFO = -1 - ELSE IF( N.LT.0 ) THEN - INFO = -2 - ELSE IF( NRHS.LT.0 ) THEN - INFO = -3 - ELSE IF( LDA.LT.MAX( 1, N ) ) THEN - INFO = -5 - ELSE IF( LDAF.LT.MAX( 1, N ) ) THEN - INFO = -7 - ELSE IF( LDB.LT.MAX( 1, N ) ) THEN - INFO = -10 - ELSE IF( LDX.LT.MAX( 1, N ) ) THEN - INFO = -12 - END IF - IF( INFO.NE.0 ) THEN - CALL myXERBLA( 'myDGERFS', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - IF( N.EQ.0 .OR. NRHS.EQ.0 ) THEN - DO 10 J = 1, NRHS - FERR( J ) = ZERO - BERR( J ) = ZERO - 10 CONTINUE - RETURN - END IF -* - IF( NOTRAN ) THEN - TRANST = 'T' - ELSE - TRANST = 'N' - END IF -* -* NZ = maximum number of nonzero elements in each row of A, plus 1 -* - NZ = N + 1 - EPS = myDLAMCH( 'Epsilon' ) - SAFMIN = myDLAMCH( 'Safe minimum' ) - SAFE1 = NZ*SAFMIN - SAFE2 = SAFE1 / EPS -* -* Do for each right hand side -* - DO 140 J = 1, NRHS -* - COUNT = 1 - LSTRES = THREE - 20 CONTINUE -* -* Loop until stopping criterion is satisfied. -* -* Compute residual R = B - op(A) * X, -* where op(A) = A, A**T, or A**H, depending on TRANS. -* - CALL xDCOPY( N, B( 1, J ), 1, WORK( N+1 ), 1 ) - CALL myDGEMV( TRANS, N, N, -ONE, A, LDA, X( 1, J ), 1, ONE, - $ WORK( N+1 ), 1 ) -* -* Compute componentwise relative backward error from formula -* -* max(i) ( abs(R(i)) / ( abs(op(A))*abs(X) + abs(B) )(i) ) -* -* where abs(Z) is the componentwise absolute value of the matrix -* or vector Z. If the i-th component of the denominator is less -* than SAFE2, then SAFE1 is added to the i-th components of the -* numerator and denominator before dividing. -* - DO 30 I = 1, N - WORK( I ) = ABS( B( I, J ) ) - 30 CONTINUE -* -* Compute abs(op(A))*abs(X) + abs(B). -* - IF( NOTRAN ) THEN - DO 50 K = 1, N - XK = ABS( X( K, J ) ) - DO 40 I = 1, N - WORK( I ) = WORK( I ) + ABS( A( I, K ) )*XK - 40 CONTINUE - 50 CONTINUE - ELSE - DO 70 K = 1, N - S = ZERO - DO 60 I = 1, N - S = S + ABS( A( I, K ) )*ABS( X( I, J ) ) - 60 CONTINUE - WORK( K ) = WORK( K ) + S - 70 CONTINUE - END IF - S = ZERO - DO 80 I = 1, N - IF( WORK( I ).GT.SAFE2 ) THEN - S = MAX( S, ABS( WORK( N+I ) ) / WORK( I ) ) - ELSE - S = MAX( S, ( ABS( WORK( N+I ) )+SAFE1 ) / - $ ( WORK( I )+SAFE1 ) ) - END IF - 80 CONTINUE - BERR( J ) = S -* -* Test stopping criterion. Continue iterating if -* 1) The residual BERR(J) is larger than machine epsilon, and -* 2) BERR(J) decreased by at least a factor of 2 during the -* last iteration, and -* 3) At most ITMAX iterations tried. -* - IF( BERR( J ).GT.EPS .AND. TWO*BERR( J ).LE.LSTRES .AND. - $ COUNT.LE.ITMAX ) THEN -* -* Update solution and try again. -* - CALL myDGETRS( TRANS, N, 1, AF, LDAF, IPIV, WORK( N+1 ), N, - $ INFO ) - CALL xDAXPY( N, ONE, WORK( N+1 ), 1, X( 1, J ), 1 ) - LSTRES = BERR( J ) - COUNT = COUNT + 1 - GO TO 20 - END IF -* -* Bound error from formula -* -* norm(X - XTRUE) / norm(X) .le. FERR = -* norm( abs(inv(op(A)))* -* ( abs(R) + NZ*EPS*( abs(op(A))*abs(X)+abs(B) ))) / norm(X) -* -* where -* norm(Z) is the magnitude of the largest component of Z -* inv(op(A)) is the inverse of op(A) -* abs(Z) is the componentwise absolute value of the matrix or -* vector Z -* NZ is the maximum number of nonzeros in any row of A, plus 1 -* EPS is machine epsilon -* -* The i-th component of abs(R)+NZ*EPS*(abs(op(A))*abs(X)+abs(B)) -* is incremented by SAFE1 if the i-th component of -* abs(op(A))*abs(X) + abs(B) is less than SAFE2. -* -* Use myDLACON to estimate the infinity-norm of the matrix -* inv(op(A)) * diag(W), -* where W = abs(R) + NZ*EPS*( abs(op(A))*abs(X)+abs(B) ))) -* - DO 90 I = 1, N - IF( WORK( I ).GT.SAFE2 ) THEN - WORK( I ) = ABS( WORK( N+I ) ) + NZ*EPS*WORK( I ) - ELSE - WORK( I ) = ABS( WORK( N+I ) ) + NZ*EPS*WORK( I ) + SAFE1 - END IF - 90 CONTINUE -* - KASE = 0 - 100 CONTINUE - CALL myDLACON( N, WORK( 2*N+1 ), WORK( N+1 ), IWORK, FERR( J ), - $ KASE ) - IF( KASE.NE.0 ) THEN - IF( KASE.EQ.1 ) THEN -* -* Multiply by diag(W)*inv(op(A)**T). -* - CALL myDGETRS( TRANST, N, 1, AF, LDAF, IPIV, WORK( N+1 ), - $ N, INFO ) - DO 110 I = 1, N - WORK( N+I ) = WORK( I )*WORK( N+I ) - 110 CONTINUE - ELSE -* -* Multiply by inv(op(A))*diag(W). -* - DO 120 I = 1, N - WORK( N+I ) = WORK( I )*WORK( N+I ) - 120 CONTINUE - CALL myDGETRS( TRANS, N, 1, AF, LDAF, IPIV, WORK( N+1 ), - $ N, INFO ) - END IF - GO TO 100 - END IF -* -* Normalize error. -* - LSTRES = ZERO - DO 130 I = 1, N - LSTRES = MAX( LSTRES, ABS( X( I, J ) ) ) - 130 CONTINUE - IF( LSTRES.NE.ZERO ) - $ FERR( J ) = FERR( J ) / LSTRES -* - 140 CONTINUE -* - RETURN -* -* End of DGERFS -* - END - SUBROUTINE myDGESVX( FACT, TRANS, N, NRHS, A, LDA, AF, LDAF, IPIV, - $ EQUED, R, C, B, LDB, X, LDX, RCOND, FERR, BERR, - $ WORK, IWORK, INFO ) -* -* -- LAPACK driver routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* June 30, 1999 -* -* .. Scalar Arguments .. - CHARACTER EQUED, FACT, TRANS - INTEGER INFO, LDA, LDAF, LDB, LDX, N, NRHS - DOUBLE PRECISION RCOND -* .. -* .. Array Arguments .. - INTEGER IPIV( * ), IWORK( * ) - DOUBLE PRECISION A( LDA, * ), AF( LDAF, * ), B( LDB, * ), - $ BERR( * ), C( * ), FERR( * ), R( * ), - $ WORK( * ), X( LDX, * ) -* .. -* -* Purpose -* ======= -* -* DGESVX uses the LU factorization to compute the solution to a real -* system of linear equations -* A * X = B, -* where A is an N-by-N matrix and X and B are N-by-NRHS matrices. -* -* Error bounds on the solution and a condition estimate are also -* provided. -* -* Description -* =========== -* -* The following steps are performed: -* -* 1. If FACT = 'E', real scaling factors are computed to equilibrate -* the system: -* TRANS = 'N': diag(R)*A*diag(C) *inv(diag(C))*X = diag(R)*B -* TRANS = 'T': (diag(R)*A*diag(C))**T *inv(diag(R))*X = diag(C)*B -* TRANS = 'C': (diag(R)*A*diag(C))**H *inv(diag(R))*X = diag(C)*B -* Whether or not the system will be equilibrated depends on the -* scaling of the matrix A, but if equilibration is used, A is -* overwritten by diag(R)*A*diag(C) and B by diag(R)*B (if TRANS='N') -* or diag(C)*B (if TRANS = 'T' or 'C'). -* -* 2. If FACT = 'N' or 'E', the LU decomposition is used to factor the -* matrix A (after equilibration if FACT = 'E') as -* A = P * L * U, -* where P is a permutation matrix, L is a unit lower triangular -* matrix, and U is upper triangular. -* -* 3. If some U(i,i)=0, so that U is exactly singular, then the routine -* returns with INFO = i. Otherwise, the factored form of A is used -* to estimate the condition number of the matrix A. If the -* reciprocal of the condition number is less than machine precision, -* INFO = N+1 is returned as a warning, but the routine still goes on -* to solve for X and compute error bounds as described below. -* -* 4. The system of equations is solved for X using the factored form -* of A. -* -* 5. Iterative refinement is applied to improve the computed solution -* matrix and calculate error bounds and backward error estimates -* for it. -* -* 6. If equilibration was used, the matrix X is premultiplied by -* diag(C) (if TRANS = 'N') or diag(R) (if TRANS = 'T' or 'C') so -* that it solves the original system before equilibration. -* -* Arguments -* ========= -* -* FACT (input) CHARACTER*1 -* Specifies whether or not the factored form of the matrix A is -* supplied on entry, and if not, whether the matrix A should be -* equilibrated before it is factored. -* = 'F': On entry, AF and IPIV contain the factored form of A. -* If EQUED is not 'N', the matrix A has been -* equilibrated with scaling factors given by R and C. -* A, AF, and IPIV are not modified. -* = 'N': The matrix A will be copied to AF and factored. -* = 'E': The matrix A will be equilibrated if necessary, then -* copied to AF and factored. -* -* TRANS (input) CHARACTER*1 -* Specifies the form of the system of equations: -* = 'N': A * X = B (No transpose) -* = 'T': A**T * X = B (Transpose) -* = 'C': A**H * X = B (Transpose) -* -* N (input) INTEGER -* The number of linear equations, i.e., the order of the -* matrix A. N >= 0. -* -* NRHS (input) INTEGER -* The number of right hand sides, i.e., the number of columns -* of the matrices B and X. NRHS >= 0. -* -* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) -* On entry, the N-by-N matrix A. If FACT = 'F' and EQUED is -* not 'N', then A must have been equilibrated by the scaling -* factors in R and/or C. A is not modified if FACT = 'F' or -* 'N', or if FACT = 'E' and EQUED = 'N' on exit. -* -* On exit, if EQUED .ne. 'N', A is scaled as follows: -* EQUED = 'R': A := diag(R) * A -* EQUED = 'C': A := A * diag(C) -* EQUED = 'B': A := diag(R) * A * diag(C). -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(1,N). -* -* AF (input or output) DOUBLE PRECISION array, dimension (LDAF,N) -* If FACT = 'F', then AF is an input argument and on entry -* contains the factors L and U from the factorization -* A = P*L*U as computed by DGETRF. If EQUED .ne. 'N', then -* AF is the factored form of the equilibrated matrix A. -* -* If FACT = 'N', then AF is an output argument and on exit -* returns the factors L and U from the factorization A = P*L*U -* of the original matrix A. -* -* If FACT = 'E', then AF is an output argument and on exit -* returns the factors L and U from the factorization A = P*L*U -* of the equilibrated matrix A (see the description of A for -* the form of the equilibrated matrix). -* -* LDAF (input) INTEGER -* The leading dimension of the array AF. LDAF >= max(1,N). -* -* IPIV (input or output) INTEGER array, dimension (N) -* If FACT = 'F', then IPIV is an input argument and on entry -* contains the pivot indices from the factorization A = P*L*U -* as computed by DGETRF; row i of the matrix was interchanged -* with row IPIV(i). -* -* If FACT = 'N', then IPIV is an output argument and on exit -* contains the pivot indices from the factorization A = P*L*U -* of the original matrix A. -* -* If FACT = 'E', then IPIV is an output argument and on exit -* contains the pivot indices from the factorization A = P*L*U -* of the equilibrated matrix A. -* -* EQUED (input or output) CHARACTER*1 -* Specifies the form of equilibration that was done. -* = 'N': No equilibration (always true if FACT = 'N'). -* = 'R': Row equilibration, i.e., A has been premultiplied by -* diag(R). -* = 'C': Column equilibration, i.e., A has been postmultiplied -* by diag(C). -* = 'B': Both row and column equilibration, i.e., A has been -* replaced by diag(R) * A * diag(C). -* EQUED is an input argument if FACT = 'F'; otherwise, it is an -* output argument. -* -* R (input or output) DOUBLE PRECISION array, dimension (N) -* The row scale factors for A. If EQUED = 'R' or 'B', A is -* multiplied on the left by diag(R); if EQUED = 'N' or 'C', R -* is not accessed. R is an input argument if FACT = 'F'; -* otherwise, R is an output argument. If FACT = 'F' and -* EQUED = 'R' or 'B', each element of R must be positive. -* -* C (input or output) DOUBLE PRECISION array, dimension (N) -* The column scale factors for A. If EQUED = 'C' or 'B', A is -* multiplied on the right by diag(C); if EQUED = 'N' or 'R', C -* is not accessed. C is an input argument if FACT = 'F'; -* otherwise, C is an output argument. If FACT = 'F' and -* EQUED = 'C' or 'B', each element of C must be positive. -* -* B (input/output) DOUBLE PRECISION array, dimension (LDB,NRHS) -* On entry, the N-by-NRHS right hand side matrix B. -* On exit, -* if EQUED = 'N', B is not modified; -* if TRANS = 'N' and EQUED = 'R' or 'B', B is overwritten by -* diag(R)*B; -* if TRANS = 'T' or 'C' and EQUED = 'C' or 'B', B is -* overwritten by diag(C)*B. -* -* LDB (input) INTEGER -* The leading dimension of the array B. LDB >= max(1,N). -* -* X (output) DOUBLE PRECISION array, dimension (LDX,NRHS) -* If INFO = 0 or INFO = N+1, the N-by-NRHS solution matrix X -* to the original system of equations. Note that A and B are -* modified on exit if EQUED .ne. 'N', and the solution to the -* equilibrated system is inv(diag(C))*X if TRANS = 'N' and -* EQUED = 'C' or 'B', or inv(diag(R))*X if TRANS = 'T' or 'C' -* and EQUED = 'R' or 'B'. -* -* LDX (input) INTEGER -* The leading dimension of the array X. LDX >= max(1,N). -* -* RCOND (output) DOUBLE PRECISION -* The estimate of the reciprocal condition number of the matrix -* A after equilibration (if done). If RCOND is less than the -* machine precision (in particular, if RCOND = 0), the matrix -* is singular to working precision. This condition is -* indicated by a return code of INFO > 0. -* -* FERR (output) DOUBLE PRECISION array, dimension (NRHS) -* The estimated forward error bound for each solution vector -* X(j) (the j-th column of the solution matrix X). -* If XTRUE is the true solution corresponding to X(j), FERR(j) -* is an estimated upper bound for the magnitude of the largest -* element in (X(j) - XTRUE) divided by the magnitude of the -* largest element in X(j). The estimate is as reliable as -* the estimate for RCOND, and is almost always a slight -* overestimate of the true error. -* -* BERR (output) DOUBLE PRECISION array, dimension (NRHS) -* The componentwise relative backward error of each solution -* vector X(j) (i.e., the smallest relative change in -* any element of A or B that makes X(j) an exact solution). -* -* WORK (workspace/output) DOUBLE PRECISION array, dimension (4*N) -* On exit, WORK(1) contains the reciprocal pivot growth -* factor norm(A)/norm(U). The "max absolute element" norm is -* used. If WORK(1) is much less than 1, then the stability -* of the LU factorization of the (equilibrated) matrix A -* could be poor. This also means that the solution X, condition -* estimator RCOND, and forward error bound FERR could be -* unreliable. If factorization fails with 0 0: if INFO = i, and i is -* <= N: U(i,i) is exactly zero. The factorization has -* been completed, but the factor U is exactly -* singular, so the solution and error bounds -* could not be computed. RCOND = 0 is returned. -* = N+1: U is nonsingular, but RCOND is less than machine -* precision, meaning that the matrix is singular -* to working precision. Nevertheless, the -* solution and error bounds are computed because -* there are a number of situations where the -* computed solution can be more accurate than the -* value of RCOND would suggest. -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ZERO, ONE - PARAMETER ( ZERO = 0.0D+0, ONE = 1.0D+0 ) -* .. -* .. Local Scalars .. - LOGICAL COLEQU, EQUIL, NOFACT, NOTRAN, ROWEQU - CHARACTER NORM - INTEGER I, INFEQU, J - DOUBLE PRECISION AMAX, ANORM, BIGNUM, COLCND, RCMAX, RCMIN, - $ ROWCND, RPVGRW, SMLNUM -* .. -* .. External Functions .. - LOGICAL myLSAME - DOUBLE PRECISION myDLAMCH, myDLANGE, myDLANTR - EXTERNAL myLSAME, myDLAMCH, myDLANGE, myDLANTR -* .. -* .. External Subroutines .. - EXTERNAL myDGECON, myDGEEQU, myDGERFS, myDGETRF, - $ myDGETRS, myDLACPY, myDLAQGE, myXERBLA -* .. -* .. Intrinsic Functions .. - INTRINSIC MAX, MIN -* .. -* .. Executable Statements .. -* - INFO = 0 - NOFACT = myLSAME( FACT, 'N' ) - EQUIL = myLSAME( FACT, 'E' ) - NOTRAN = myLSAME( TRANS, 'N' ) - IF( NOFACT .OR. EQUIL ) THEN - EQUED = 'N' - ROWEQU = .FALSE. - COLEQU = .FALSE. - ELSE - ROWEQU = myLSAME( EQUED, 'R' ) .OR. myLSAME( EQUED, 'B' ) - COLEQU = myLSAME( EQUED, 'C' ) .OR. myLSAME( EQUED, 'B' ) - SMLNUM = myDLAMCH( 'Safe minimum' ) - BIGNUM = ONE / SMLNUM - END IF -* -* Test the input parameters. -* - IF( .NOT.NOFACT .AND. .NOT.EQUIL .AND. .NOT.myLSAME( FACT, 'F' ) ) - $ THEN - INFO = -1 - ELSE IF( .NOT.NOTRAN .AND. .NOT.myLSAME( TRANS, 'T' ) .AND. .NOT. - $ myLSAME( TRANS, 'C' ) ) THEN - INFO = -2 - ELSE IF( N.LT.0 ) THEN - INFO = -3 - ELSE IF( NRHS.LT.0 ) THEN - INFO = -4 - ELSE IF( LDA.LT.MAX( 1, N ) ) THEN - INFO = -6 - ELSE IF( LDAF.LT.MAX( 1, N ) ) THEN - INFO = -8 - ELSE IF( myLSAME( FACT, 'F' ) .AND. .NOT. - $ ( ROWEQU .OR. COLEQU .OR. myLSAME( EQUED, 'N' ) ) ) THEN - INFO = -10 - ELSE - IF( ROWEQU ) THEN - RCMIN = BIGNUM - RCMAX = ZERO - DO 10 J = 1, N - RCMIN = MIN( RCMIN, R( J ) ) - RCMAX = MAX( RCMAX, R( J ) ) - 10 CONTINUE - IF( RCMIN.LE.ZERO ) THEN - INFO = -11 - ELSE IF( N.GT.0 ) THEN - ROWCND = MAX( RCMIN, SMLNUM ) / MIN( RCMAX, BIGNUM ) - ELSE - ROWCND = ONE - END IF - END IF - IF( COLEQU .AND. INFO.EQ.0 ) THEN - RCMIN = BIGNUM - RCMAX = ZERO - DO 20 J = 1, N - RCMIN = MIN( RCMIN, C( J ) ) - RCMAX = MAX( RCMAX, C( J ) ) - 20 CONTINUE - IF( RCMIN.LE.ZERO ) THEN - INFO = -12 - ELSE IF( N.GT.0 ) THEN - COLCND = MAX( RCMIN, SMLNUM ) / MIN( RCMAX, BIGNUM ) - ELSE - COLCND = ONE - END IF - END IF - IF( INFO.EQ.0 ) THEN - IF( LDB.LT.MAX( 1, N ) ) THEN - INFO = -14 - ELSE IF( LDX.LT.MAX( 1, N ) ) THEN - INFO = -16 - END IF - END IF - END IF -* - IF( INFO.NE.0 ) THEN - CALL myXERBLA( 'DGESVX', -INFO ) - RETURN - END IF -* - IF( EQUIL ) THEN -* -* Compute row and column scalings to equilibrate the matrix A. -* - CALL myDGEEQU(N,N,A,LDA,R,C,ROWCND,COLCND,AMAX,INFEQU) - IF( INFEQU.EQ.0 ) THEN -* -* Equilibrate the matrix. -* - CALL myDLAQGE( N, N, A, LDA, R, C, ROWCND, COLCND, AMAX, - $ EQUED ) - ROWEQU = myLSAME( EQUED, 'R' ) .OR. myLSAME( EQUED, 'B' ) - COLEQU = myLSAME( EQUED, 'C' ) .OR. myLSAME( EQUED, 'B' ) - END IF - END IF -* -* Scale the right hand side. -* - IF( NOTRAN ) THEN - IF( ROWEQU ) THEN - DO 40 J = 1, NRHS - DO 30 I = 1, N - B( I, J ) = R( I )*B( I, J ) - 30 CONTINUE - 40 CONTINUE - END IF - ELSE IF( COLEQU ) THEN - DO 60 J = 1, NRHS - DO 50 I = 1, N - B( I, J ) = C( I )*B( I, J ) - 50 CONTINUE - 60 CONTINUE - END IF -* - IF( NOFACT .OR. EQUIL ) THEN -* -* Compute the LU factorization of A. -* - CALL myDLACPY( 'Full', N, N, A, LDA, AF, LDAF ) - CALL myDGETRF( N, N, AF, LDAF, IPIV, INFO ) -* -* Return if INFO is non-zero. -* - IF( INFO.NE.0 ) THEN - IF( INFO.GT.0 ) THEN -* -* Compute the reciprocal pivot growth factor of the -* leading rank-deficient INFO columns of A. -* - RPVGRW = myDLANTR( 'M', 'U', 'N', INFO, INFO, AF, LDAF, - $ WORK ) - IF( RPVGRW.EQ.ZERO ) THEN - RPVGRW = ONE - ELSE - RPVGRW = myDLANGE( 'M', N, INFO, A, LDA, WORK )/RPVGRW - END IF - WORK( 1 ) = RPVGRW - RCOND = ZERO - END IF - RETURN - END IF - END IF -* -* Compute the norm of the matrix A and the -* reciprocal pivot growth factor RPVGRW. -* - IF( NOTRAN ) THEN - NORM = '1' - ELSE - NORM = 'I' - END IF - ANORM = myDLANGE( NORM, N, N, A, LDA, WORK ) - RPVGRW = myDLANTR( 'M', 'U', 'N', N, N, AF, LDAF, WORK ) - IF( RPVGRW.EQ.ZERO ) THEN - RPVGRW = ONE - ELSE - RPVGRW = myDLANGE( 'M', N, N, A, LDA, WORK ) / RPVGRW - END IF -* -* Compute the reciprocal of the condition number of A. -* - CALL myDGECON( NORM, N, AF, LDAF, ANORM, RCOND, WORK, IWORK, INFO) -* -* Set INFO = N+1 if the matrix is singular to working precision. -* - IF( RCOND.LT.myDLAMCH( 'Epsilon' ) ) - $ INFO = N + 1 -* -* Compute the solution matrix X. -* - CALL myDLACPY( 'Full', N, NRHS, B, LDB, X, LDX ) - CALL myDGETRS( TRANS, N, NRHS, AF, LDAF, IPIV, X, LDX, INFO ) -* -* Use iterative refinement to improve the computed solution and -* compute error bounds and backward error estimates for it. -* - CALL myDGERFS( TRANS, N, NRHS, A, LDA, AF, LDAF, IPIV, B, LDB, X, - $ LDX, FERR, BERR, WORK, IWORK, INFO ) -* -* Transform the solution matrix X to a solution of the original -* system. -* - IF( NOTRAN ) THEN - IF( COLEQU ) THEN - DO 80 J = 1, NRHS - DO 70 I = 1, N - X( I, J ) = C( I )*X( I, J ) - 70 CONTINUE - 80 CONTINUE - DO 90 J = 1, NRHS - FERR( J ) = FERR( J ) / COLCND - 90 CONTINUE - END IF - ELSE IF( ROWEQU ) THEN - DO 110 J = 1, NRHS - DO 100 I = 1, N - X( I, J ) = R( I )*X( I, J ) - 100 CONTINUE - 110 CONTINUE - DO 120 J = 1, NRHS - FERR( J ) = FERR( J ) / ROWCND - 120 CONTINUE - END IF -* - WORK( 1 ) = RPVGRW - RETURN -* -* End of DGESVX -* - END - SUBROUTINE myDGETF2( M, N, A, LDA, IPIV, INFO ) -* -* -- LAPACK routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* June 30, 1992 -* -* .. Scalar Arguments .. - INTEGER INFO, LDA, M, N -* .. -* .. Array Arguments .. - INTEGER IPIV( * ) - DOUBLE PRECISION A( LDA, * ) -* .. -* -* Purpose -* ======= -* -* myDGETF2 computes an LU factorization of a general m-by-n matrix A -* using partial pivoting with row interchanges. -* -* The factorization has the form -* A = P * L * U -* where P is a permutation matrix, L is lower triangular with unit -* diagonal elements (lower trapezoidal if m > n), and U is upper -* triangular (upper trapezoidal if m < n). -* -* This is the right-looking Level 2 BLAS version of the algorithm. -* -* Arguments -* ========= -* -* M (input) INTEGER -* The number of rows of the matrix A. M >= 0. -* -* N (input) INTEGER -* The number of columns of the matrix A. N >= 0. -* -* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) -* On entry, the m by n matrix to be factored. -* On exit, the factors L and U from the factorization -* A = P*L*U; the unit diagonal elements of L are not stored. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(1,M). -* -* IPIV (output) INTEGER array, dimension (min(M,N)) -* The pivot indices; for 1 <= i <= min(M,N), row i of the -* matrix was interchanged with row IPIV(i). -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -k, the k-th argument had an illegal value -* > 0: if INFO = k, U(k,k) is exactly zero. The factorization -* has been completed, but the factor U is exactly -* singular, and division by zero will occur if it is used -* to solve a system of equations. -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE, ZERO - PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) -* .. -* .. Local Scalars .. - INTEGER J, JP -* .. -* .. External Functions .. - INTEGER JDAMAX - EXTERNAL JDAMAX -* .. -* .. External Subroutines .. - EXTERNAL myDGER, xDSCAL, myDSWAP, myXERBLA -* .. -* .. Intrinsic Functions .. - INTRINSIC MAX, MIN -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - IF( M.LT.0 ) THEN - INFO = -1 - ELSE IF( N.LT.0 ) THEN - INFO = -2 - ELSE IF( LDA.LT.MAX( 1, M ) ) THEN - INFO = -4 - END IF - IF( INFO.NE.0 ) THEN - CALL myXERBLA( 'myDGETF2', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - IF( M.EQ.0 .OR. N.EQ.0 ) - $ RETURN -* - DO 10 J = 1, MIN( M, N ) -* -* Find pivot and test for singularity. -* - JP = J - 1 + JDAMAX( M-J+1, A( J, J ), 1 ) - IPIV( J ) = JP - IF( A( JP, J ).NE.ZERO ) THEN -* -* Apply the interchange to columns 1:N. -* - IF( JP.NE.J ) - $ CALL myDSWAP( N, A( J, 1 ), LDA, A( JP, 1 ), LDA ) -* -* Compute elements J+1:M of J-th column. -* - IF( J.LT.M ) - $ CALL xDSCAL( M-J, ONE / A( J, J ), A( J+1, J ), 1 ) -* - ELSE IF( INFO.EQ.0 ) THEN -* - INFO = J - END IF -* - IF( J.LT.MIN( M, N ) ) THEN -* -* Update trailing submatrix. -* - CALL myDGER( M-J, N-J, -ONE, A( J+1, J ), 1, A( J, J+1),LDA, - $ A( J+1, J+1 ), LDA ) - END IF - 10 CONTINUE - RETURN -* -* End of myDGETF2 -* - END - SUBROUTINE myDGETRF( M, N, A, LDA, IPIV, INFO ) -* -* -- LAPACK routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* March 31, 1993 -* -* .. Scalar Arguments .. - INTEGER INFO, LDA, M, N -* .. -* .. Array Arguments .. - INTEGER IPIV( * ) - DOUBLE PRECISION A( LDA, * ) -* .. -* -* Purpose -* ======= -* -* DGETRF computes an LU factorization of a general M-by-N matrix A -* using partial pivoting with row interchanges. -* -* The factorization has the form -* A = P * L * U -* where P is a permutation matrix, L is lower triangular with unit -* diagonal elements (lower trapezoidal if m > n), and U is upper -* triangular (upper trapezoidal if m < n). -* -* This is the right-looking Level 3 BLAS version of the algorithm. -* -* Arguments -* ========= -* -* M (input) INTEGER -* The number of rows of the matrix A. M >= 0. -* -* N (input) INTEGER -* The number of columns of the matrix A. N >= 0. -* -* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) -* On entry, the M-by-N matrix to be factored. -* On exit, the factors L and U from the factorization -* A = P*L*U; the unit diagonal elements of L are not stored. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(1,M). -* -* IPIV (output) INTEGER array, dimension (min(M,N)) -* The pivot indices; for 1 <= i <= min(M,N), row i of the -* matrix was interchanged with row IPIV(i). -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* > 0: if INFO = i, U(i,i) is exactly zero. The factorization -* has been completed, but the factor U is exactly -* singular, and division by zero will occur if it is used -* to solve a system of equations. -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE - PARAMETER ( ONE = 1.0D+0 ) -* .. -* .. Local Scalars .. - INTEGER I, IINFO, J, JB, NB -* .. -* .. External Subroutines .. - EXTERNAL myDGEMM, myDGETF2, myDLASWP, myDTRSM, myXERBLA -* .. -* .. External Functions .. - INTEGER myILAENV - EXTERNAL myILAENV -* .. -* .. Intrinsic Functions .. - INTRINSIC MAX, MIN -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - IF( M.LT.0 ) THEN - INFO = -1 - ELSE IF( N.LT.0 ) THEN - INFO = -2 - ELSE IF( LDA.LT.MAX( 1, M ) ) THEN - INFO = -4 - END IF - IF( INFO.NE.0 ) THEN - CALL myXERBLA( 'DGETRF', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - IF( M.EQ.0 .OR. N.EQ.0 ) - $ RETURN -* -* Determine the block size for this environment. -* - NB = myILAENV( 1, 'DGETRF', ' ', M, N, -1, -1 ) - IF( NB.LE.1 .OR. NB.GE.MIN( M, N ) ) THEN -* -* Use unblocked code. -* - CALL myDGETF2( M, N, A, LDA, IPIV, INFO ) - ELSE -* -* Use blocked code. -* - DO 20 J = 1, MIN( M, N ), NB - JB = MIN( MIN( M, N )-J+1, NB ) -* -* Factor diagonal and subdiagonal blocks and test for exact -* singularity. -* - CALL myDGETF2( M-J+1, JB, A( J, J ), LDA, IPIV( J ), IINFO ) -* -* Adjust INFO and the pivot indices. -* - IF( INFO.EQ.0 .AND. IINFO.GT.0 ) - $ INFO = IINFO + J - 1 - DO 10 I = J, MIN( M, J+JB-1 ) - IPIV( I ) = J - 1 + IPIV( I ) - 10 CONTINUE -* -* Apply interchanges to columns 1:J-1. -* - CALL myDLASWP( J-1, A, LDA, J, J+JB-1, IPIV, 1 ) -* - IF( J+JB.LE.N ) THEN -* -* Apply interchanges to columns J+JB:N. -* - CALL myDLASWP( N-J-JB+1, A( 1, J+JB ), LDA, J, J+JB-1, - $ IPIV, 1 ) -* -* Compute block row of U. -* - CALL myDTRSM( 'Left', 'Lower', 'No transpose', 'Unit',JB, - $ N-J-JB+1, ONE, A( J, J ), LDA, A( J, J+JB ), - $ LDA ) - IF( J+JB.LE.M ) THEN -* -* Update trailing submatrix. -* - CALL myDGEMM('No transpose', 'No transpose',M-J-JB+1, - $ N-J-JB+1, JB, -ONE, A( J+JB, J ), LDA, - $ A( J, J+JB ), LDA, ONE, A( J+JB, J+JB ), - $ LDA ) - END IF - END IF - 20 CONTINUE - END IF - RETURN -* -* End of DGETRF -* - END - - SUBROUTINE myDGETRS( TRANS, N, NRHS, A, LDA, IPIV, B, LDB, INFO ) -* -* -- LAPACK routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* March 31, 1993 -* -* .. Scalar Arguments .. - CHARACTER TRANS - INTEGER INFO, LDA, LDB, N, NRHS -* .. -* .. Array Arguments .. - INTEGER IPIV( * ) - DOUBLE PRECISION A( LDA, * ), B( LDB, * ) -* .. -* -* Purpose -* ======= -* -* DGETRS solves a system of linear equations -* A * X = B or A' * X = B -* with a general N-by-N matrix A using the LU factorization computed -* by DGETRF. -* -* Arguments -* ========= -* -* TRANS (input) CHARACTER*1 -* Specifies the form of the system of equations: -* = 'N': A * X = B (No transpose) -* = 'T': A'* X = B (Transpose) -* = 'C': A'* X = B (Conjugate transpose = Transpose) -* -* N (input) INTEGER -* The order of the matrix A. N >= 0. -* -* NRHS (input) INTEGER -* The number of right hand sides, i.e., the number of columns -* of the matrix B. NRHS >= 0. -* -* A (input) DOUBLE PRECISION array, dimension (LDA,N) -* The factors L and U from the factorization A = P*L*U -* as computed by DGETRF. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(1,N). -* -* IPIV (input) INTEGER array, dimension (N) -* The pivot indices from DGETRF; for 1<=i<=N, row i of the -* matrix was interchanged with row IPIV(i). -* -* B (input/output) DOUBLE PRECISION array, dimension (LDB,NRHS) -* On entry, the right hand side matrix B. -* On exit, the solution matrix X. -* -* LDB (input) INTEGER -* The leading dimension of the array B. LDB >= max(1,N). -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -i, the i-th argument had an illegal value -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE - PARAMETER ( ONE = 1.0D+0 ) -* .. -* .. Local Scalars .. - LOGICAL NOTRAN -* .. -* .. External Functions .. - LOGICAL myLSAME - EXTERNAL myLSAME -* .. -* .. External Subroutines .. - EXTERNAL myDLASWP, myDTRSM, myXERBLA -* .. -* .. Intrinsic Functions .. - INTRINSIC MAX -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - NOTRAN = myLSAME( TRANS, 'N' ) - IF( .NOT.NOTRAN .AND. .NOT.myLSAME( TRANS, 'T' ) .AND. .NOT. - $ myLSAME( TRANS, 'C' ) ) THEN - INFO = -1 - ELSE IF( N.LT.0 ) THEN - INFO = -2 - ELSE IF( NRHS.LT.0 ) THEN - INFO = -3 - ELSE IF( LDA.LT.MAX( 1, N ) ) THEN - INFO = -5 - ELSE IF( LDB.LT.MAX( 1, N ) ) THEN - INFO = -8 - END IF - IF( INFO.NE.0 ) THEN - CALL myXERBLA( 'DGETRS', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - IF( N.EQ.0 .OR. NRHS.EQ.0 ) - $ RETURN -* - IF( NOTRAN ) THEN -* -* Solve A * X = B. -* -* Apply row interchanges to the right hand sides. -* - CALL myDLASWP( NRHS, B, LDB, 1, N, IPIV, 1 ) -* -* Solve L*X = B, overwriting B with X. -* - CALL myDTRSM( 'Left', 'Lower', 'No transpose', 'Unit', N, NRHS, - $ ONE, A, LDA, B, LDB ) -* -* Solve U*X = B, overwriting B with X. -* - CALL myDTRSM( 'Left', 'Upper', 'No transpose', 'Non-unit', N, - $ NRHS, ONE, A, LDA, B, LDB ) - ELSE -* -* Solve A' * X = B. -* -* Solve U'*X = B, overwriting B with X. -* - CALL myDTRSM( 'Left', 'Upper', 'Transpose', 'Non-unit',N,NRHS, - $ ONE, A, LDA, B, LDB ) -* -* Solve L'*X = B, overwriting B with X. -* - CALL myDTRSM( 'Left', 'Lower', 'Transpose', 'Unit', N,NRHS,ONE, - $ A, LDA, B, LDB ) -* -* Apply row interchanges to the solution vectors. -* - CALL myDLASWP( NRHS, B, LDB, 1, N, IPIV, -1 ) - END IF -* - RETURN -* -* End of DGETRS -* - END - - SUBROUTINE myDLABAD( SMALL, LARGE ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* October 31, 1992 -* -* .. Scalar Arguments .. - DOUBLE PRECISION LARGE, SMALL -* .. -* -* Purpose -* ======= -* -* DLABAD takes as input the values computed by myDLAMCH for underflow and -* overflow, and returns the square root of each of these values if the -* log of LARGE is sufficiently large. This subroutine is intended to -* identify machines with a large exponent range, such as the Crays, and -* redefine the underflow and overflow limits to be the square roots of -* the values computed by myDLAMCH. This subroutine is needed because -* myDLAMCH does not compensate for poor arithmetic in the upper half of -* the exponent range, as is found on a Cray. -* -* Arguments -* ========= -* -* SMALL (input/output) DOUBLE PRECISION -* On entry, the underflow threshold as computed by myDLAMCH. -* On exit, if LOG10(LARGE) is sufficiently large, the square -* root of SMALL, otherwise unchanged. -* -* LARGE (input/output) DOUBLE PRECISION -* On entry, the overflow threshold as computed by myDLAMCH. -* On exit, if LOG10(LARGE) is sufficiently large, the square -* root of LARGE, otherwise unchanged. -* -* ===================================================================== -* -* .. Intrinsic Functions .. - INTRINSIC LOG10, SQRT -* .. -* .. Executable Statements .. -* -* If it looks like we're on a Cray, take the square root of -* SMALL and LARGE to avoid overflow and underflow problems. -* - IF( LOG10( LARGE ).GT.2000.D0 ) THEN - SMALL = SQRT( SMALL ) - LARGE = SQRT( LARGE ) - END IF -* - RETURN -* -* End of DLABAD -* - END - SUBROUTINE myDLACON( N, V, X, ISGN, EST, KASE ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* February 29, 1992 -* -* .. Scalar Arguments .. - INTEGER KASE, N - DOUBLE PRECISION EST -* .. -* .. Array Arguments .. - INTEGER ISGN( * ) - DOUBLE PRECISION V( * ), X( * ) -* .. -* -* Purpose -* ======= -* -* myDLACON estimates the 1-norm of a square, real matrix A. -* Reverse communication is used for evaluating matrix-vector products. -* -* Arguments -* ========= -* -* N (input) INTEGER -* The order of the matrix. N >= 1. -* -* V (workspace) DOUBLE PRECISION array, dimension (N) -* On the final return, V = A*W, where EST = norm(V)/norm(W) -* (W is not returned). -* -* X (input/output) DOUBLE PRECISION array, dimension (N) -* On an intermediate return, X should be overwritten by -* A * X, if KASE=1, -* A' * X, if KASE=2, -* and myDLACON must be re-called with all the other parameters -* unchanged. -* -* ISGN (workspace) INTEGER array, dimension (N) -* -* EST (output) DOUBLE PRECISION -* An estimate (a lower bound) for norm(A). -* -* KASE (input/output) INTEGER -* On the initial call to myDLACON, KASE should be 0. -* On an intermediate return, KASE will be 1 or 2, indicating -* whether X should be overwritten by A * X or A' * X. -* On the final return from myDLACON, KASE will again be 0. -* -* Further Details -* ======= ======= -* -* Contributed by Nick Higham, University of Manchester. -* Originally named SONEST, dated March 16, 1988. -* -* Reference: N.J. Higham, "FORTRAN codes for estimating the one-norm of -* a real or complex matrix, with applications to condition estimation", -* ACM Trans. Math. Soft., vol. 14, no. 4, pp. 381-396, December 1988. -* -* ===================================================================== -* -* .. Parameters .. - INTEGER ITMAX - PARAMETER ( ITMAX = 5 ) - DOUBLE PRECISION ZERO, ONE, TWO - PARAMETER ( ZERO = 0.0D+0, ONE = 1.0D+0, TWO = 2.0D+0 ) -* .. -* .. Local Scalars .. - INTEGER I, ITER, J, JLAST, JUMP - DOUBLE PRECISION ALTSGN, ESTOLD, TEMP -* .. -* .. External Functions .. - INTEGER JDAMAX - DOUBLE PRECISION myDASUM - EXTERNAL JDAMAX, myDASUM -* .. -* .. External Subroutines .. - EXTERNAL xDCOPY -* .. -* .. Intrinsic Functions .. - INTRINSIC ABS, DBLE, NINT, SIGN -* .. -* .. Save statement .. - SAVE -* .. -* .. Executable Statements .. -* - IF( KASE.EQ.0 ) THEN - DO 10 I = 1, N - X( I ) = ONE / DBLE( N ) - 10 CONTINUE - KASE = 1 - JUMP = 1 - RETURN - END IF -* - GO TO ( 20, 40, 70, 110, 140 )JUMP -* -* ................ ENTRY (JUMP = 1) -* FIRST ITERATION. X HAS BEEN OVERWRITTEN BY A*X. -* - 20 CONTINUE - IF( N.EQ.1 ) THEN - V( 1 ) = X( 1 ) - EST = ABS( V( 1 ) ) -* ... QUIT - GO TO 150 - END IF - EST = myDASUM( N, X, 1 ) -* - DO 30 I = 1, N - X( I ) = SIGN( ONE, X( I ) ) - ISGN( I ) = NINT( X( I ) ) - 30 CONTINUE - KASE = 2 - JUMP = 2 - RETURN -* -* ................ ENTRY (JUMP = 2) -* FIRST ITERATION. X HAS BEEN OVERWRITTEN BY TRANDPOSE(A)*X. -* - 40 CONTINUE - J = JDAMAX( N, X, 1 ) - ITER = 2 -* -* MAIN LOOP - ITERATIONS 2,3,...,ITMAX. -* - 50 CONTINUE - DO 60 I = 1, N - X( I ) = ZERO - 60 CONTINUE - X( J ) = ONE - KASE = 1 - JUMP = 3 - RETURN -* -* ................ ENTRY (JUMP = 3) -* X HAS BEEN OVERWRITTEN BY A*X. -* - 70 CONTINUE - CALL xDCOPY( N, X, 1, V, 1 ) - ESTOLD = EST - EST = myDASUM( N, V, 1 ) - DO 80 I = 1, N - IF( NINT( SIGN( ONE, X( I ) ) ).NE.ISGN( I ) ) - $ GO TO 90 - 80 CONTINUE -* REPEATED SIGN VECTOR DETECTED, HENCE ALGORITHM HAS CONVERGED. - GO TO 120 -* - 90 CONTINUE -* TEST FOR CYCLING. - IF( EST.LE.ESTOLD ) - $ GO TO 120 -* - DO 100 I = 1, N - X( I ) = SIGN( ONE, X( I ) ) - ISGN( I ) = NINT( X( I ) ) - 100 CONTINUE - KASE = 2 - JUMP = 4 - RETURN -* -* ................ ENTRY (JUMP = 4) -* X HAS BEEN OVERWRITTEN BY TRANDPOSE(A)*X. -* - 110 CONTINUE - JLAST = J - J = JDAMAX( N, X, 1 ) - IF( ( X( JLAST ).NE.ABS( X( J ) ) ) .AND. ( ITER.LT.ITMAX ) ) THEN - ITER = ITER + 1 - GO TO 50 - END IF -* -* ITERATION COMPLETE. FINAL STAGE. -* - 120 CONTINUE - ALTSGN = ONE - DO 130 I = 1, N - X( I ) = ALTSGN*( ONE+DBLE( I-1 ) / DBLE( N-1 ) ) - ALTSGN = -ALTSGN - 130 CONTINUE - KASE = 1 - JUMP = 5 - RETURN -* -* ................ ENTRY (JUMP = 5) -* X HAS BEEN OVERWRITTEN BY A*X. -* - 140 CONTINUE - TEMP = TWO*( myDASUM( N, X, 1 ) / DBLE( 3*N ) ) - IF( TEMP.GT.EST ) THEN - CALL xDCOPY( N, X, 1, V, 1 ) - EST = TEMP - END IF -* - 150 CONTINUE - KASE = 0 - RETURN -* -* End of myDLACON -* - END - - SUBROUTINE myDLACPY( UPLO, M, N, A, LDA, B, LDB ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* February 29, 1992 -* -* .. Scalar Arguments .. - CHARACTER UPLO - INTEGER LDA, LDB, M, N -* .. -* .. Array Arguments .. - DOUBLE PRECISION A( LDA, * ), B( LDB, * ) -* .. -* -* Purpose -* ======= -* -* DLACPY copies all or part of a two-dimensional matrix A to another -* matrix B. -* -* Arguments -* ========= -* -* UPLO (input) CHARACTER*1 -* Specifies the part of the matrix A to be copied to B. -* = 'U': Upper triangular part -* = 'L': Lower triangular part -* Otherwise: All of the matrix A -* -* M (input) INTEGER -* The number of rows of the matrix A. M >= 0. -* -* N (input) INTEGER -* The number of columns of the matrix A. N >= 0. -* -* A (input) DOUBLE PRECISION array, dimension (LDA,N) -* The m by n matrix A. If UPLO = 'U', only the upper triangle -* or trapezoid is accessed; if UPLO = 'L', only the lower -* triangle or trapezoid is accessed. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(1,M). -* -* B (output) DOUBLE PRECISION array, dimension (LDB,N) -* On exit, B = A in the locations specified by UPLO. -* -* LDB (input) INTEGER -* The leading dimension of the array B. LDB >= max(1,M). -* -* ===================================================================== -* -* .. Local Scalars .. - INTEGER I, J -* .. -* .. External Functions .. - LOGICAL myLSAME - EXTERNAL myLSAME -* .. -* .. Intrinsic Functions .. - INTRINSIC MIN -* .. -* .. Executable Statements .. -* - IF( myLSAME( UPLO, 'U' ) ) THEN - DO 20 J = 1, N - DO 10 I = 1, MIN( J, M ) - B( I, J ) = A( I, J ) - 10 CONTINUE - 20 CONTINUE - ELSE IF( myLSAME( UPLO, 'L' ) ) THEN - DO 40 J = 1, N - DO 30 I = J, M - B( I, J ) = A( I, J ) - 30 CONTINUE - 40 CONTINUE - ELSE - DO 60 J = 1, N - DO 50 I = 1, M - B( I, J ) = A( I, J ) - 50 CONTINUE - 60 CONTINUE - END IF - RETURN -* -* End of DLACPY -* - END - - DOUBLE PRECISION FUNCTION myDLAMCH( CMACH ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* October 31, 1992 -* -* .. Scalar Arguments .. - CHARACTER CMACH -* .. -* -* Purpose -* ======= -* -* myDLAMCH determines double precision machine parameters. -* -* Arguments -* ========= -* -* CMACH (input) CHARACTER*1 -* Specifies the value to be returned by myDLAMCH: -* = 'E' or 'e', myDLAMCH := eps -* = 'S' or 's , myDLAMCH := sfmin -* = 'B' or 'b', myDLAMCH := base -* = 'P' or 'p', myDLAMCH := eps*base -* = 'N' or 'n', myDLAMCH := t -* = 'R' or 'r', myDLAMCH := rnd -* = 'M' or 'm', myDLAMCH := emin -* = 'U' or 'u', myDLAMCH := rmin -* = 'L' or 'l', myDLAMCH := emax -* = 'O' or 'o', myDLAMCH := rmax -* -* where -* -* eps = relative machine precision -* sfmin = safe minimum, such that 1/sfmin does not overflow -* base = base of the machine -* prec = eps*base -* t = number of (base) digits in the mantissa -* rnd = 1.0 when rounding occurs in addition, 0.0 otherwise -* emin = minimum exponent before (gradual) underflow -* rmin = underflow threshold - base**(emin-1) -* emax = largest exponent before overflow -* rmax = overflow threshold - (base**emax)*(1-eps) -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE, ZERO - PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) -* .. -* .. Local Scalars .. - LOGICAL FIRST, LRND - INTEGER BETA, IMAX, IMIN, IT - DOUBLE PRECISION BASE, EMAX, EMIN, EPS, PREC, RMACH, RMAX, RMIN, - $ RND, SFMIN, SMALL, T -* .. -* .. External Functions .. - LOGICAL myLSAME - EXTERNAL myLSAME -* .. -* .. External Subroutines .. - EXTERNAL myDLAMC2 -* .. -* .. Save statement .. - SAVE FIRST, EPS, SFMIN, BASE, T, RND, EMIN, RMIN, - $ EMAX, RMAX, PREC -* .. -* .. Data statements .. - DATA FIRST / .TRUE. / -* .. -* .. Executable Statements .. -* - IF( FIRST ) THEN - FIRST = .FALSE. - CALL myDLAMC2( BETA, IT, LRND, EPS, IMIN, RMIN, IMAX, RMAX ) - BASE = BETA - T = IT - IF( LRND ) THEN - RND = ONE - EPS = ( BASE**( 1-IT ) ) / 2 - ELSE - RND = ZERO - EPS = BASE**( 1-IT ) - END IF - PREC = EPS*BASE - EMIN = IMIN - EMAX = IMAX - SFMIN = RMIN - SMALL = ONE / RMAX - IF( SMALL.GE.SFMIN ) THEN -* -* Use SMALL plus a bit, to avoid the possibility of rounding -* causing overflow when computing 1/sfmin. -* - SFMIN = SMALL*( ONE+EPS ) - END IF - END IF -* - IF( myLSAME( CMACH, 'E' ) ) THEN - RMACH = EPS - ELSE IF( myLSAME( CMACH, 'S' ) ) THEN - RMACH = SFMIN - ELSE IF( myLSAME( CMACH, 'B' ) ) THEN - RMACH = BASE - ELSE IF( myLSAME( CMACH, 'P' ) ) THEN - RMACH = PREC - ELSE IF( myLSAME( CMACH, 'N' ) ) THEN - RMACH = T - ELSE IF( myLSAME( CMACH, 'R' ) ) THEN - RMACH = RND - ELSE IF( myLSAME( CMACH, 'M' ) ) THEN - RMACH = EMIN - ELSE IF( myLSAME( CMACH, 'U' ) ) THEN - RMACH = RMIN - ELSE IF( myLSAME( CMACH, 'L' ) ) THEN - RMACH = EMAX - ELSE IF( myLSAME( CMACH, 'O' ) ) THEN - RMACH = RMAX - END IF -* - myDLAMCH = RMACH - RETURN -* -* End of myDLAMCH -* - END -* -************************************************************************ -* - SUBROUTINE myDLAMC1( BETA, T, RND, IEEE1 ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* October 31, 1992 -* -* .. Scalar Arguments .. - LOGICAL IEEE1, RND - INTEGER BETA, T -* .. -* -* Purpose -* ======= -* -* myDLAMC1 determines the machine parameters given by BETA, T, RND, and -* IEEE1. -* -* Arguments -* ========= -* -* BETA (output) INTEGER -* The base of the machine. -* -* T (output) INTEGER -* The number of ( BETA ) digits in the mantissa. -* -* RND (output) LOGICAL -* Specifies whether proper rounding ( RND = .TRUE. ) or -* chopping ( RND = .FALSE. ) occurs in addition. This may not -* be a reliable guide to the way in which the machine performs -* its arithmetic. -* -* IEEE1 (output) LOGICAL -* Specifies whether rounding appears to be done in the IEEE -* 'round to nearest' style. -* -* Further Details -* =============== -* -* The routine is based on the routine ENVRON by Malcolm and -* incorporates suggestions by Gentleman and Marovich. See -* -* Malcolm M. A. (1972) Algorithms to reveal properties of -* floating-point arithmetic. Comms. of the ACM, 15, 949-951. -* -* Gentleman W. M. and Marovich S. B. (1974) More on algorithms -* that reveal properties of floating point arithmetic units. -* Comms. of the ACM, 17, 276-277. -* -* ===================================================================== -* -* .. Local Scalars .. - LOGICAL FIRST, LIEEE1, LRND - INTEGER LBETA, LT - DOUBLE PRECISION A, B, C, F, ONE, QTR, SAVEC, T1, T2 -* .. -* .. External Functions .. - DOUBLE PRECISION myDLAMC3 - EXTERNAL myDLAMC3 -* .. -* .. Save statement .. - SAVE FIRST, LIEEE1, LBETA, LRND, LT -* .. -* .. Data statements .. - DATA FIRST / .TRUE. / -* .. -* .. Executable Statements .. -* - IF( FIRST ) THEN - FIRST = .FALSE. - ONE = 1 -* -* LBETA, LIEEE1, LT and LRND are the local values of BETA, -* IEEE1, T and RND. -* -* Throughout this routine we use the function myDLAMC3 to ensure -* that relevant values are stored and not held in registers, or -* are not affected by optimizers. -* -* Compute a = 2.0**m with the smallest positive integer m such -* that -* -* fl( a + 1.0 ) = a. -* - A = 1 - C = 1 -* -*+ WHILE( C.EQ.ONE )LOOP - 10 CONTINUE - IF( C.EQ.ONE ) THEN - A = 2*A - C = myDLAMC3( A, ONE ) - C = myDLAMC3( C, -A ) - GO TO 10 - END IF -*+ END WHILE -* -* Now compute b = 2.0**m with the smallest positive integer m -* such that -* -* fl( a + b ) .gt. a. -* - B = 1 - C = myDLAMC3( A, B ) -* -*+ WHILE( C.EQ.A )LOOP - 20 CONTINUE - IF( C.EQ.A ) THEN - B = 2*B - C = myDLAMC3( A, B ) - GO TO 20 - END IF -*+ END WHILE -* -* Now compute the base. a and c are neighbouring floating point -* numbers in the interval ( beta**t, beta**( t + 1 ) ) and so -* their difference is beta. Adding 0.25 to c is to ensure that it -* is truncated to beta and not ( beta - 1 ). -* - QTR = ONE / 4 - SAVEC = C - C = myDLAMC3( C, -A ) - LBETA = C + QTR -* -* Now determine whether rounding or chopping occurs, by adding a -* bit less than beta/2 and a bit more than beta/2 to a. -* - B = LBETA - F = myDLAMC3( B / 2, -B / 100 ) - C = myDLAMC3( F, A ) - IF( C.EQ.A ) THEN - LRND = .TRUE. - ELSE - LRND = .FALSE. - END IF - F = myDLAMC3( B / 2, B / 100 ) - C = myDLAMC3( F, A ) - IF( ( LRND ) .AND. ( C.EQ.A ) ) - $ LRND = .FALSE. -* -* Try and decide whether rounding is done in the IEEE 'round to -* nearest' style. B/2 is half a unit in the last place of the two -* numbers A and SAVEC. Furthermore, A is even, i.e. has last bit -* zero, and SAVEC is odd. Thus adding B/2 to A should not change -* A, but adding B/2 to SAVEC should change SAVEC. -* - T1 = myDLAMC3( B / 2, A ) - T2 = myDLAMC3( B / 2, SAVEC ) - LIEEE1 = ( T1.EQ.A ) .AND. ( T2.GT.SAVEC ) .AND. LRND -* -* Now find the mantissa, t. It should be the integer part of -* log to the base beta of a, however it is safer to determine t -* by powering. So we find t as the smallest positive integer for -* which -* -* fl( beta**t + 1.0 ) = 1.0. -* - LT = 0 - A = 1 - C = 1 -* -*+ WHILE( C.EQ.ONE )LOOP - 30 CONTINUE - IF( C.EQ.ONE ) THEN - LT = LT + 1 - A = A*LBETA - C = myDLAMC3( A, ONE ) - C = myDLAMC3( C, -A ) - GO TO 30 - END IF -*+ END WHILE -* - END IF -* - BETA = LBETA - T = LT - RND = LRND - IEEE1 = LIEEE1 - RETURN -* -* End of myDLAMC1 -* - END -* -************************************************************************ -* - SUBROUTINE myDLAMC2( BETA, T, RND, EPS, EMIN, RMIN, EMAX, RMAX ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* October 31, 1992 -* -* .. Scalar Arguments .. - LOGICAL RND - INTEGER BETA, EMAX, EMIN, T - DOUBLE PRECISION EPS, RMAX, RMIN -* .. -* -* Purpose -* ======= -* -* myDLAMC2 determines the machine parameters specified in its argument -* list. -* -* Arguments -* ========= -* -* BETA (output) INTEGER -* The base of the machine. -* -* T (output) INTEGER -* The number of ( BETA ) digits in the mantissa. -* -* RND (output) LOGICAL -* Specifies whether proper rounding ( RND = .TRUE. ) or -* chopping ( RND = .FALSE. ) occurs in addition. This may not -* be a reliable guide to the way in which the machine performs -* its arithmetic. -* -* EPS (output) DOUBLE PRECISION -* The smallest positive number such that -* -* fl( 1.0 - EPS ) .LT. 1.0, -* -* where fl denotes the computed value. -* -* EMIN (output) INTEGER -* The minimum exponent before (gradual) underflow occurs. -* -* RMIN (output) DOUBLE PRECISION -* The smallest normalized number for the machine, given by -* BASE**( EMIN - 1 ), where BASE is the floating point value -* of BETA. -* -* EMAX (output) INTEGER -* The maximum exponent before overflow occurs. -* -* RMAX (output) DOUBLE PRECISION -* The largest positive number for the machine, given by -* BASE**EMAX * ( 1 - EPS ), where BASE is the floating point -* value of BETA. -* -* Further Details -* =============== -* -* The computation of EPS is based on a routine PARANOIA by -* W. Kahan of the University of California at Berkeley. -* -* ===================================================================== -* -* .. Local Scalars .. - LOGICAL FIRST, IEEE, IWARN, LIEEE1, LRND - INTEGER GNMIN, GPMIN, I, LBETA, LEMAX, LEMIN, LT, - $ NGNMIN, NGPMIN - DOUBLE PRECISION A, B, C, HALF, LEPS, LRMAX, LRMIN, ONE, RBASE, - $ SIXTH, SMALL, THIRD, TWO, ZERO -* .. -* .. External Functions .. - DOUBLE PRECISION myDLAMC3 - EXTERNAL myDLAMC3 -* .. -* .. External Subroutines .. - EXTERNAL myDLAMC1, myDLAMC4, myDLAMC5 -* .. -* .. Intrinsic Functions .. - INTRINSIC ABS, MAX, MIN -* .. -* .. Save statement .. - SAVE FIRST, IWARN, LBETA, LEMAX, LEMIN, LEPS, LRMAX, - $ LRMIN, LT -* .. -* .. Data statements .. - DATA FIRST / .TRUE. / , IWARN / .FALSE. / -* .. -* .. Executable Statements .. -* - IF( FIRST ) THEN - FIRST = .FALSE. - ZERO = 0 - ONE = 1 - TWO = 2 -* -* LBETA, LT, LRND, LEPS, LEMIN and LRMIN are the local values of -* BETA, T, RND, EPS, EMIN and RMIN. -* -* Throughout this routine we use the function myDLAMC3 to ensure -* that relevant values are stored and not held in registers, or -* are not affected by optimizers. -* -* myDLAMC1 returns the parameters LBETA, LT, LRND and LIEEE1. -* - CALL myDLAMC1( LBETA, LT, LRND, LIEEE1 ) -* -* Start to find EPS. -* - B = LBETA - A = B**( -LT ) - LEPS = A -* -* Try some tricks to see whether or not this is the correct EPS. -* - B = TWO / 3 - HALF = ONE / 2 - SIXTH = myDLAMC3( B, -HALF ) - THIRD = myDLAMC3( SIXTH, SIXTH ) - B = myDLAMC3( THIRD, -HALF ) - B = myDLAMC3( B, SIXTH ) - B = ABS( B ) - IF( B.LT.LEPS ) - $ B = LEPS -* - LEPS = 1 -* -*+ WHILE( ( LEPS.GT.B ).AND.( B.GT.ZERO ) )LOOP - 10 CONTINUE - IF( ( LEPS.GT.B ) .AND. ( B.GT.ZERO ) ) THEN - LEPS = B - C = myDLAMC3( HALF*LEPS, ( TWO**5 )*( LEPS**2 ) ) - C = myDLAMC3( HALF, -C ) - B = myDLAMC3( HALF, C ) - C = myDLAMC3( HALF, -B ) - B = myDLAMC3( HALF, C ) - GO TO 10 - END IF -*+ END WHILE -* - IF( A.LT.LEPS ) - $ LEPS = A -* -* Computation of EPS complete. -* -* Now find EMIN. Let A = + or - 1, and + or - (1 + BASE**(-3)). -* Keep dividing A by BETA until (gradual) underflow occurs. This -* is detected when we cannot recover the previous A. -* - RBASE = ONE / LBETA - SMALL = ONE - DO 20 I = 1, 3 - SMALL = myDLAMC3( SMALL*RBASE, ZERO ) - 20 CONTINUE - A = myDLAMC3( ONE, SMALL ) - CALL myDLAMC4( NGPMIN, ONE, LBETA ) - CALL myDLAMC4( NGNMIN, -ONE, LBETA ) - CALL myDLAMC4( GPMIN, A, LBETA ) - CALL myDLAMC4( GNMIN, -A, LBETA ) - IEEE = .FALSE. -* - IF( ( NGPMIN.EQ.NGNMIN ) .AND. ( GPMIN.EQ.GNMIN ) ) THEN - IF( NGPMIN.EQ.GPMIN ) THEN - LEMIN = NGPMIN -* ( Non twos-complement machines, no gradual underflow; -* e.g., VAX ) - ELSE IF( ( GPMIN-NGPMIN ).EQ.3 ) THEN - LEMIN = NGPMIN - 1 + LT - IEEE = .TRUE. -* ( Non twos-complement machines, with gradual underflow; -* e.g., IEEE standard followers ) - ELSE - LEMIN = MIN( NGPMIN, GPMIN ) -* ( A guess; no known machine ) - IWARN = .TRUE. - END IF -* - ELSE IF( ( NGPMIN.EQ.GPMIN ) .AND. ( NGNMIN.EQ.GNMIN ) ) THEN - IF( ABS( NGPMIN-NGNMIN ).EQ.1 ) THEN - LEMIN = MAX( NGPMIN, NGNMIN ) -* ( Twos-complement machines, no gradual underflow; -* e.g., CYBER 205 ) - ELSE - LEMIN = MIN( NGPMIN, NGNMIN ) -* ( A guess; no known machine ) - IWARN = .TRUE. - END IF -* - ELSE IF( ( ABS( NGPMIN-NGNMIN ).EQ.1 ) .AND. - $ ( GPMIN.EQ.GNMIN ) ) THEN - IF( ( GPMIN-MIN( NGPMIN, NGNMIN ) ).EQ.3 ) THEN - LEMIN = MAX( NGPMIN, NGNMIN ) - 1 + LT -* ( Twos-complement machines with gradual underflow; -* no known machine ) - ELSE - LEMIN = MIN( NGPMIN, NGNMIN ) -* ( A guess; no known machine ) - IWARN = .TRUE. - END IF -* - ELSE - LEMIN = MIN( NGPMIN, NGNMIN, GPMIN, GNMIN ) -* ( A guess; no known machine ) - IWARN = .TRUE. - END IF -*** -* Comment out this if block if EMIN is ok - IF( IWARN ) THEN - FIRST = .TRUE. - WRITE( 6, FMT = 9999 )LEMIN - END IF -*** -* -* Assume IEEE arithmetic if we found denormalised numbers above, -* or if arithmetic seems to round in the IEEE style, determined -* in routine myDLAMC1. A true IEEE machine should have both things -* true; however, faulty machines may have one or the other. -* - IEEE = IEEE .OR. LIEEE1 -* -* Compute RMIN by successive division by BETA. We could compute -* RMIN as BASE**( EMIN - 1 ), but some machines underflow during -* this computation. -* - LRMIN = 1 - DO 30 I = 1, 1 - LEMIN - LRMIN = myDLAMC3( LRMIN*RBASE, ZERO ) - 30 CONTINUE -* -* Finally, call myDLAMC5 to compute EMAX and RMAX. -* - CALL myDLAMC5( LBETA, LT, LEMIN, IEEE, LEMAX, LRMAX ) - END IF -* - BETA = LBETA - T = LT - RND = LRND - EPS = LEPS - EMIN = LEMIN - RMIN = LRMIN - EMAX = LEMAX - RMAX = LRMAX -* - RETURN -* - 9999 FORMAT( / / ' WARNING. The value EMIN may be incorrect:-', - $ ' EMIN = ', I8, / - $ ' If, after inspection, the value EMIN looks', - $ ' acceptable please comment out ', - $ / ' the IF block as marked within the code of routine', - $ ' myDLAMC2,', / ' otherwise supply EMIN explicitly.', / ) -* -* End of myDLAMC2 -* - END -* -************************************************************************ -* - DOUBLE PRECISION FUNCTION myDLAMC3( A, B ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* October 31, 1992 -* -* .. Scalar Arguments .. - DOUBLE PRECISION A, B -* .. -* -* Purpose -* ======= -* -* myDLAMC3 is intended to force A and B to be stored prior to doing -* the addition of A and B , for use in situations where optimizers -* might hold one of these in a register. -* -* Arguments -* ========= -* -* A, B (input) DOUBLE PRECISION -* The values A and B. -* -* ===================================================================== -* -* .. Executable Statements .. -* - myDLAMC3 = A + B -* - RETURN -* -* End of myDLAMC3 -* - END -* -************************************************************************ -* - SUBROUTINE myDLAMC4( EMIN, START, BASE ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* October 31, 1992 -* -* .. Scalar Arguments .. - INTEGER BASE, EMIN - DOUBLE PRECISION START -* .. -* -* Purpose -* ======= -* -* myDLAMC4 is a service routine for myDLAMC2. -* -* Arguments -* ========= -* -* EMIN (output) EMIN -* The minimum exponent before (gradual) underflow, computed by -* setting A = START and dividing by BASE until the previous A -* can not be recovered. -* -* START (input) DOUBLE PRECISION -* The starting point for determining EMIN. -* -* BASE (input) INTEGER -* The base of the machine. -* -* ===================================================================== -* -* .. Local Scalars .. - INTEGER I - DOUBLE PRECISION A, B1, B2, C1, C2, D1, D2, ONE, RBASE, ZERO -* .. -* .. External Functions .. - DOUBLE PRECISION myDLAMC3 - EXTERNAL myDLAMC3 -* .. -* .. Executable Statements .. -* - A = START - ONE = 1 - RBASE = ONE / BASE - ZERO = 0 - EMIN = 1 - B1 = myDLAMC3( A*RBASE, ZERO ) - C1 = A - C2 = A - D1 = A - D2 = A -*+ WHILE( ( C1.EQ.A ).AND.( C2.EQ.A ).AND. -* $ ( D1.EQ.A ).AND.( D2.EQ.A ) )LOOP - 10 CONTINUE - IF( ( C1.EQ.A ) .AND. ( C2.EQ.A ) .AND. ( D1.EQ.A ) .AND. - $ ( D2.EQ.A ) ) THEN - EMIN = EMIN - 1 - A = B1 - B1 = myDLAMC3( A / BASE, ZERO ) - C1 = myDLAMC3( B1*BASE, ZERO ) - D1 = ZERO - DO 20 I = 1, BASE - D1 = D1 + B1 - 20 CONTINUE - B2 = myDLAMC3( A*RBASE, ZERO ) - C2 = myDLAMC3( B2 / RBASE, ZERO ) - D2 = ZERO - DO 30 I = 1, BASE - D2 = D2 + B2 - 30 CONTINUE - GO TO 10 - END IF -*+ END WHILE -* - RETURN -* -* End of myDLAMC4 -* - END -* -************************************************************************ -* - SUBROUTINE myDLAMC5( BETA, P, EMIN, IEEE, EMAX, RMAX ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* October 31, 1992 -* -* .. Scalar Arguments .. - LOGICAL IEEE - INTEGER BETA, EMAX, EMIN, P - DOUBLE PRECISION RMAX -* .. -* -* Purpose -* ======= -* -* myDLAMC5 attempts to compute RMAX, the largest machine floating-point -* number, without overflow. It assumes that EMAX + abs(EMIN) sum -* approximately to a power of 2. It will fail on machines where this -* assumption does not hold, for example, the Cyber 205 (EMIN = -28625, -* EMAX = 28718). It will also fail if the value supplied for EMIN is -* too large (i.e. too close to zero), probably with overflow. -* -* Arguments -* ========= -* -* BETA (input) INTEGER -* The base of floating-point arithmetic. -* -* P (input) INTEGER -* The number of base BETA digits in the mantissa of a -* floating-point value. -* -* EMIN (input) INTEGER -* The minimum exponent before (gradual) underflow. -* -* IEEE (input) LOGICAL -* A logical flag specifying whether or not the arithmetic -* system is thought to comply with the IEEE standard. -* -* EMAX (output) INTEGER -* The largest exponent before overflow -* -* RMAX (output) DOUBLE PRECISION -* The largest machine floating-point number. -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ZERO, ONE - PARAMETER ( ZERO = 0.0D0, ONE = 1.0D0 ) -* .. -* .. Local Scalars .. - INTEGER EXBITS, EXPSUM, I, LEXP, NBITS, TRY, UEXP - DOUBLE PRECISION OLDY, RECBAS, Y, Z -* .. -* .. External Functions .. - DOUBLE PRECISION myDLAMC3 - EXTERNAL myDLAMC3 -* .. -* .. Intrinsic Functions .. - INTRINSIC MOD -* .. -* .. Executable Statements .. -* -* First compute LEXP and UEXP, two powers of 2 that bound -* abs(EMIN). We then assume that EMAX + abs(EMIN) will sum -* approximately to the bound that is closest to abs(EMIN). -* (EMAX is the exponent of the required number RMAX). -* - LEXP = 1 - EXBITS = 1 - 10 CONTINUE - TRY = LEXP*2 - IF( TRY.LE.( -EMIN ) ) THEN - LEXP = TRY - EXBITS = EXBITS + 1 - GO TO 10 - END IF - IF( LEXP.EQ.-EMIN ) THEN - UEXP = LEXP - ELSE - UEXP = TRY - EXBITS = EXBITS + 1 - END IF -* -* Now -LEXP is less than or equal to EMIN, and -UEXP is greater -* than or equal to EMIN. EXBITS is the number of bits needed to -* store the exponent. -* - IF( ( UEXP+EMIN ).GT.( -LEXP-EMIN ) ) THEN - EXPSUM = 2*LEXP - ELSE - EXPSUM = 2*UEXP - END IF -* -* EXPSUM is the exponent range, approximately equal to -* EMAX - EMIN + 1 . -* - EMAX = EXPSUM + EMIN - 1 - NBITS = 1 + EXBITS + P -* -* NBITS is the total number of bits needed to store a -* floating-point number. -* - IF( ( MOD( NBITS, 2 ).EQ.1 ) .AND. ( BETA.EQ.2 ) ) THEN -* -* Either there are an odd number of bits used to store a -* floating-point number, which is unlikely, or some bits are -* not used in the representation of numbers, which is possible, -* (e.g. Cray machines) or the mantissa has an implicit bit, -* (e.g. IEEE machines, Dec Vax machines), which is perhaps the -* most likely. We have to assume the last alternative. -* If this is true, then we need to reduce EMAX by one because -* there must be some way of representing zero in an implicit-bit -* system. On machines like Cray, we are reducing EMAX by one -* unnecessarily. -* - EMAX = EMAX - 1 - END IF -* - IF( IEEE ) THEN -* -* Assume we are on an IEEE machine which reserves one exponent -* for infinity and NaN. -* - EMAX = EMAX - 1 - END IF -* -* Now create RMAX, the largest machine number, which should -* be equal to (1.0 - BETA**(-P)) * BETA**EMAX . -* -* First compute 1.0 - BETA**(-P), being careful that the -* result is less than 1.0 . -* - RECBAS = ONE / BETA - Z = BETA - ONE - Y = ZERO - DO 20 I = 1, P - Z = Z*RECBAS - IF( Y.LT.ONE ) - $ OLDY = Y - Y = myDLAMC3( Y, Z ) - 20 CONTINUE - IF( Y.GE.ONE ) - $ Y = OLDY -* -* Now multiply by BETA**EMAX to get RMAX. -* - DO 30 I = 1, EMAX - Y = myDLAMC3( Y*BETA, ZERO ) - 30 CONTINUE -* - RMAX = Y - RETURN -* -* End of myDLAMC5 -* - END - - DOUBLE PRECISION FUNCTION myDLANGE( NORM, M, N, A, LDA, WORK ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* October 31, 1992 -* -* .. Scalar Arguments .. - CHARACTER NORM - INTEGER LDA, M, N -* .. -* .. Array Arguments .. - DOUBLE PRECISION A( LDA, * ), WORK( * ) -* .. -* -* Purpose -* ======= -* -* DLANGE returns the value of the one norm, or the Frobenius norm, or -* the infinity norm, or the element of largest absolute value of a -* real matrix A. -* -* Description -* =========== -* -* DLANGE returns the value -* -* DLANGE = ( max(abs(A(i,j))), NORM = 'M' or 'm' -* ( -* ( norm1(A), NORM = '1', 'O' or 'o' -* ( -* ( normI(A), NORM = 'I' or 'i' -* ( -* ( normF(A), NORM = 'F', 'f', 'E' or 'e' -* -* where norm1 denotes the one norm of a matrix (maximum column sum), -* normI denotes the infinity norm of a matrix (maximum row sum) and -* normF denotes the Frobenius norm of a matrix (square root of sum of -* squares). Note that max(abs(A(i,j))) is not a matrix norm. -* -* Arguments -* ========= -* -* NORM (input) CHARACTER*1 -* Specifies the value to be returned in DLANGE as described -* above. -* -* M (input) INTEGER -* The number of rows of the matrix A. M >= 0. When M = 0, -* DLANGE is set to zero. -* -* N (input) INTEGER -* The number of columns of the matrix A. N >= 0. When N = 0, -* DLANGE is set to zero. -* -* A (input) DOUBLE PRECISION array, dimension (LDA,N) -* The m by n matrix A. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(M,1). -* -* WORK (workspace) DOUBLE PRECISION array, dimension (LWORK), -* where LWORK >= M when NORM = 'I'; otherwise, WORK is not -* referenced. -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE, ZERO - PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) -* .. -* .. Local Scalars .. - INTEGER I, J - DOUBLE PRECISION SCALE, SUM, VALUE -* .. -* .. External Subroutines .. - EXTERNAL myDLASSQ -* .. -* .. External Functions .. - LOGICAL myLSAME - EXTERNAL myLSAME -* .. -* .. Intrinsic Functions .. - INTRINSIC ABS, MAX, MIN, SQRT -* .. -* .. Executable Statements .. -* - IF( MIN( M, N ).EQ.0 ) THEN - VALUE = ZERO - ELSE IF( myLSAME( NORM, 'M' ) ) THEN -* -* Find max(abs(A(i,j))). -* - VALUE = ZERO - DO 20 J = 1, N - DO 10 I = 1, M - VALUE = MAX( VALUE, ABS( A( I, J ) ) ) - 10 CONTINUE - 20 CONTINUE - ELSE IF( ( myLSAME( NORM, 'O' ) ) .OR. ( NORM.EQ.'1' ) ) THEN -* -* Find norm1(A). -* - VALUE = ZERO - DO 40 J = 1, N - SUM = ZERO - DO 30 I = 1, M - SUM = SUM + ABS( A( I, J ) ) - 30 CONTINUE - VALUE = MAX( VALUE, SUM ) - 40 CONTINUE - ELSE IF( myLSAME( NORM, 'I' ) ) THEN -* -* Find normI(A). -* - DO 50 I = 1, M - WORK( I ) = ZERO - 50 CONTINUE - DO 70 J = 1, N - DO 60 I = 1, M - WORK( I ) = WORK( I ) + ABS( A( I, J ) ) - 60 CONTINUE - 70 CONTINUE - VALUE = ZERO - DO 80 I = 1, M - VALUE = MAX( VALUE, WORK( I ) ) - 80 CONTINUE - ELSE IF((myLSAME( NORM, 'F' )) .OR. (myLSAME( NORM, 'E' ))) THEN -* -* Find normF(A). -* - SCALE = ZERO - SUM = ONE - DO 90 J = 1, N - CALL myDLASSQ( M, A( 1, J ), 1, SCALE, SUM ) - 90 CONTINUE - VALUE = SCALE*SQRT( SUM ) - END IF -* - myDLANGE = VALUE - RETURN -* -* End of DLANGE -* - END - - DOUBLE PRECISION FUNCTION myDLANTR(NORM, UPLO, DIAG, M, N, A, LDA, - $ WORK ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* October 31, 1992 -* -* .. Scalar Arguments .. - CHARACTER DIAG, NORM, UPLO - INTEGER LDA, M, N -* .. -* .. Array Arguments .. - DOUBLE PRECISION A( LDA, * ), WORK( * ) -* .. -* -* Purpose -* ======= -* -* DLANTR returns the value of the one norm, or the Frobenius norm, or -* the infinity norm, or the element of largest absolute value of a -* trapezoidal or triangular matrix A. -* -* Description -* =========== -* -* DLANTR returns the value -* -* DLANTR = ( max(abs(A(i,j))), NORM = 'M' or 'm' -* ( -* ( norm1(A), NORM = '1', 'O' or 'o' -* ( -* ( normI(A), NORM = 'I' or 'i' -* ( -* ( normF(A), NORM = 'F', 'f', 'E' or 'e' -* -* where norm1 denotes the one norm of a matrix (maximum column sum), -* normI denotes the infinity norm of a matrix (maximum row sum) and -* normF denotes the Frobenius norm of a matrix (square root of sum of -* squares). Note that max(abs(A(i,j))) is not a matrix norm. -* -* Arguments -* ========= -* -* NORM (input) CHARACTER*1 -* Specifies the value to be returned in DLANTR as described -* above. -* -* UPLO (input) CHARACTER*1 -* Specifies whether the matrix A is upper or lower trapezoidal. -* = 'U': Upper trapezoidal -* = 'L': Lower trapezoidal -* Note that A is triangular instead of trapezoidal if M = N. -* -* DIAG (input) CHARACTER*1 -* Specifies whether or not the matrix A has unit diagonal. -* = 'N': Non-unit diagonal -* = 'U': Unit diagonal -* -* M (input) INTEGER -* The number of rows of the matrix A. M >= 0, and if -* UPLO = 'U', M <= N. When M = 0, DLANTR is set to zero. -* -* N (input) INTEGER -* The number of columns of the matrix A. N >= 0, and if -* UPLO = 'L', N <= M. When N = 0, DLANTR is set to zero. -* -* A (input) DOUBLE PRECISION array, dimension (LDA,N) -* The trapezoidal matrix A (A is triangular if M = N). -* If UPLO = 'U', the leading m by n upper trapezoidal part of -* the array A contains the upper trapezoidal matrix, and the -* strictly lower triangular part of A is not referenced. -* If UPLO = 'L', the leading m by n lower trapezoidal part of -* the array A contains the lower trapezoidal matrix, and the -* strictly upper triangular part of A is not referenced. Note -* that when DIAG = 'U', the diagonal elements of A are not -* referenced and are assumed to be one. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(M,1). -* -* WORK (workspace) DOUBLE PRECISION array, dimension (LWORK), -* where LWORK >= M when NORM = 'I'; otherwise, WORK is not -* referenced. -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE, ZERO - PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) -* .. -* .. Local Scalars .. - LOGICAL UDIAG - INTEGER I, J - DOUBLE PRECISION SCALE, SUM, VALUE -* .. -* .. External Subroutines .. - EXTERNAL myDLASSQ -* .. -* .. External Functions .. - LOGICAL myLSAME - EXTERNAL myLSAME -* .. -* .. Intrinsic Functions .. - INTRINSIC ABS, MAX, MIN, SQRT -* .. -* .. Executable Statements .. -* - IF( MIN( M, N ).EQ.0 ) THEN - VALUE = ZERO - ELSE IF( myLSAME( NORM, 'M' ) ) THEN -* -* Find max(abs(A(i,j))). -* - IF( myLSAME( DIAG, 'U' ) ) THEN - VALUE = ONE - IF( myLSAME( UPLO, 'U' ) ) THEN - DO 20 J = 1, N - DO 10 I = 1, MIN( M, J-1 ) - VALUE = MAX( VALUE, ABS( A( I, J ) ) ) - 10 CONTINUE - 20 CONTINUE - ELSE - DO 40 J = 1, N - DO 30 I = J + 1, M - VALUE = MAX( VALUE, ABS( A( I, J ) ) ) - 30 CONTINUE - 40 CONTINUE - END IF - ELSE - VALUE = ZERO - IF( myLSAME( UPLO, 'U' ) ) THEN - DO 60 J = 1, N - DO 50 I = 1, MIN( M, J ) - VALUE = MAX( VALUE, ABS( A( I, J ) ) ) - 50 CONTINUE - 60 CONTINUE - ELSE - DO 80 J = 1, N - DO 70 I = J, M - VALUE = MAX( VALUE, ABS( A( I, J ) ) ) - 70 CONTINUE - 80 CONTINUE - END IF - END IF - ELSE IF( ( myLSAME( NORM, 'O' ) ) .OR. ( NORM.EQ.'1' ) ) THEN -* -* Find norm1(A). -* - VALUE = ZERO - UDIAG = myLSAME( DIAG, 'U' ) - IF( myLSAME( UPLO, 'U' ) ) THEN - DO 110 J = 1, N - IF( ( UDIAG ) .AND. ( J.LE.M ) ) THEN - SUM = ONE - DO 90 I = 1, J - 1 - SUM = SUM + ABS( A( I, J ) ) - 90 CONTINUE - ELSE - SUM = ZERO - DO 100 I = 1, MIN( M, J ) - SUM = SUM + ABS( A( I, J ) ) - 100 CONTINUE - END IF - VALUE = MAX( VALUE, SUM ) - 110 CONTINUE - ELSE - DO 140 J = 1, N - IF( UDIAG ) THEN - SUM = ONE - DO 120 I = J + 1, M - SUM = SUM + ABS( A( I, J ) ) - 120 CONTINUE - ELSE - SUM = ZERO - DO 130 I = J, M - SUM = SUM + ABS( A( I, J ) ) - 130 CONTINUE - END IF - VALUE = MAX( VALUE, SUM ) - 140 CONTINUE - END IF - ELSE IF( myLSAME( NORM, 'I' ) ) THEN -* -* Find normI(A). -* - IF( myLSAME( UPLO, 'U' ) ) THEN - IF( myLSAME( DIAG, 'U' ) ) THEN - DO 150 I = 1, M - WORK( I ) = ONE - 150 CONTINUE - DO 170 J = 1, N - DO 160 I = 1, MIN( M, J-1 ) - WORK( I ) = WORK( I ) + ABS( A( I, J ) ) - 160 CONTINUE - 170 CONTINUE - ELSE - DO 180 I = 1, M - WORK( I ) = ZERO - 180 CONTINUE - DO 200 J = 1, N - DO 190 I = 1, MIN( M, J ) - WORK( I ) = WORK( I ) + ABS( A( I, J ) ) - 190 CONTINUE - 200 CONTINUE - END IF - ELSE - IF( myLSAME( DIAG, 'U' ) ) THEN - DO 210 I = 1, N - WORK( I ) = ONE - 210 CONTINUE - DO 220 I = N + 1, M - WORK( I ) = ZERO - 220 CONTINUE - DO 240 J = 1, N - DO 230 I = J + 1, M - WORK( I ) = WORK( I ) + ABS( A( I, J ) ) - 230 CONTINUE - 240 CONTINUE - ELSE - DO 250 I = 1, M - WORK( I ) = ZERO - 250 CONTINUE - DO 270 J = 1, N - DO 260 I = J, M - WORK( I ) = WORK( I ) + ABS( A( I, J ) ) - 260 CONTINUE - 270 CONTINUE - END IF - END IF - VALUE = ZERO - DO 280 I = 1, M - VALUE = MAX( VALUE, WORK( I ) ) - 280 CONTINUE - ELSE IF((myLSAME( NORM, 'F' )) .OR. (myLSAME( NORM, 'E' ))) THEN -* -* Find normF(A). -* - IF( myLSAME( UPLO, 'U' ) ) THEN - IF( myLSAME( DIAG, 'U' ) ) THEN - SCALE = ONE - SUM = MIN( M, N ) - DO 290 J = 2, N - CALL myDLASSQ(MIN(M, J-1), A(1, J), 1, SCALE, SUM) - 290 CONTINUE - ELSE - SCALE = ZERO - SUM = ONE - DO 300 J = 1, N - CALL myDLASSQ( MIN( M, J ), A( 1, J ), 1, SCALE, SUM ) - 300 CONTINUE - END IF - ELSE - IF( myLSAME( DIAG, 'U' ) ) THEN - SCALE = ONE - SUM = MIN( M, N ) - DO 310 J = 1, N - CALL myDLASSQ( M-J, A( MIN( M, J+1 ), J ), 1, SCALE, - $ SUM ) - 310 CONTINUE - ELSE - SCALE = ZERO - SUM = ONE - DO 320 J = 1, N - CALL myDLASSQ( M-J+1, A( J, J ), 1, SCALE, SUM ) - 320 CONTINUE - END IF - END IF - VALUE = SCALE*SQRT( SUM ) - END IF -* - myDLANTR = VALUE - RETURN -* -* End of DLANTR -* - END - - SUBROUTINE myDLAQGE( M, N, A, LDA, R, C, ROWCND, COLCND, AMAX, - $ EQUED ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* February 29, 1992 -* -* .. Scalar Arguments .. - CHARACTER EQUED - INTEGER LDA, M, N - DOUBLE PRECISION AMAX, COLCND, ROWCND -* .. -* .. Array Arguments .. - DOUBLE PRECISION A( LDA, * ), C( * ), R( * ) -* .. -* -* Purpose -* ======= -* -* DLAQGE equilibrates a general M by N matrix A using the row and -* scaling factors in the vectors R and C. -* -* Arguments -* ========= -* -* M (input) INTEGER -* The number of rows of the matrix A. M >= 0. -* -* N (input) INTEGER -* The number of columns of the matrix A. N >= 0. -* -* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) -* On entry, the M by N matrix A. -* On exit, the equilibrated matrix. See EQUED for the form of -* the equilibrated matrix. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max(M,1). -* -* R (input) DOUBLE PRECISION array, dimension (M) -* The row scale factors for A. -* -* C (input) DOUBLE PRECISION array, dimension (N) -* The column scale factors for A. -* -* ROWCND (input) DOUBLE PRECISION -* Ratio of the smallest R(i) to the largest R(i). -* -* COLCND (input) DOUBLE PRECISION -* Ratio of the smallest C(i) to the largest C(i). -* -* AMAX (input) DOUBLE PRECISION -* Absolute value of largest matrix entry. -* -* EQUED (output) CHARACTER*1 -* Specifies the form of equilibration that was done. -* = 'N': No equilibration -* = 'R': Row equilibration, i.e., A has been premultiplied by -* diag(R). -* = 'C': Column equilibration, i.e., A has been postmultiplied -* by diag(C). -* = 'B': Both row and column equilibration, i.e., A has been -* replaced by diag(R) * A * diag(C). -* -* Internal Parameters -* =================== -* -* THRESH is a threshold value used to decide if row or column scaling -* should be done based on the ratio of the row or column scaling -* factors. If ROWCND < THRESH, row scaling is done, and if -* COLCND < THRESH, column scaling is done. -* -* LARGE and SMALL are threshold values used to decide if row scaling -* should be done based on the absolute size of the largest matrix -* element. If AMAX > LARGE or AMAX < SMALL, row scaling is done. -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE, THRESH - PARAMETER ( ONE = 1.0D+0, THRESH = 0.1D+0 ) -* .. -* .. Local Scalars .. - INTEGER I, J - DOUBLE PRECISION CJ, LARGE, SMALL -* .. -* .. External Functions .. - DOUBLE PRECISION myDLAMCH - EXTERNAL myDLAMCH -* .. -* .. Executable Statements .. -* -* Quick return if possible -* - IF( M.LE.0 .OR. N.LE.0 ) THEN - EQUED = 'N' - RETURN - END IF -* -* Initialize LARGE and SMALL. -* - SMALL = myDLAMCH( 'Safe minimum' ) / myDLAMCH( 'Precision' ) - LARGE = ONE / SMALL -* - IF( ROWCND.GE.THRESH .AND. AMAX.GE.SMALL .AND. AMAX.LE.LARGE ) - $ THEN -* -* No row scaling -* - IF( COLCND.GE.THRESH ) THEN -* -* No column scaling -* - EQUED = 'N' - ELSE -* -* Column scaling -* - DO 20 J = 1, N - CJ = C( J ) - DO 10 I = 1, M - A( I, J ) = CJ*A( I, J ) - 10 CONTINUE - 20 CONTINUE - EQUED = 'C' - END IF - ELSE IF( COLCND.GE.THRESH ) THEN -* -* Row scaling, no column scaling -* - DO 40 J = 1, N - DO 30 I = 1, M - A( I, J ) = R( I )*A( I, J ) - 30 CONTINUE - 40 CONTINUE - EQUED = 'R' - ELSE -* -* Row and column scaling -* - DO 60 J = 1, N - CJ = C( J ) - DO 50 I = 1, M - A( I, J ) = CJ*R( I )*A( I, J ) - 50 CONTINUE - 60 CONTINUE - EQUED = 'B' - END IF -* - RETURN -* -* End of DLAQGE -* - END - - SUBROUTINE myDLASSQ( N, X, INCX, SCALE, SUMSQ ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* June 30, 1999 -* -* .. Scalar Arguments .. - INTEGER INCX, N - DOUBLE PRECISION SCALE, SUMSQ -* .. -* .. Array Arguments .. - DOUBLE PRECISION X( * ) -* .. -* -* Purpose -* ======= -* -* myDLASSQ returns the values scl and smsq such that -* -* ( scl**2 )*smsq = x( 1 )**2 +...+ x( n )**2 + ( scale**2 )*sumsq, -* -* where x( i ) = X( 1 + ( i - 1 )*INCX ). The value of sumsq is -* assumed to be non-negative and scl returns the value -* -* scl = max( scale, abs( x( i ) ) ). -* -* scale and sumsq must be supplied in SCALE and SUMSQ and -* scl and smsq are overwritten on SCALE and SUMSQ respectively. -* -* The routine makes only one pass through the vector x. -* -* Arguments -* ========= -* -* N (input) INTEGER -* The number of elements to be used from the vector X. -* -* X (input) DOUBLE PRECISION array, dimension (N) -* The vector for which a scaled sum of squares is computed. -* x( i ) = X( 1 + ( i - 1 )*INCX ), 1 <= i <= n. -* -* INCX (input) INTEGER -* The increment between successive values of the vector X. -* INCX > 0. -* -* SCALE (input/output) DOUBLE PRECISION -* On entry, the value scale in the equation above. -* On exit, SCALE is overwritten with scl , the scaling factor -* for the sum of squares. -* -* SUMSQ (input/output) DOUBLE PRECISION -* On entry, the value sumsq in the equation above. -* On exit, SUMSQ is overwritten with smsq , the basic sum of -* squares from which scl has been factored out. -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ZERO - PARAMETER ( ZERO = 0.0D+0 ) -* .. -* .. Local Scalars .. - INTEGER IX - DOUBLE PRECISION ABSXI -* .. -* .. Intrinsic Functions .. - INTRINSIC ABS -* .. -* .. Executable Statements .. -* - IF( N.GT.0 ) THEN - DO 10 IX = 1, 1 + ( N-1 )*INCX, INCX - IF( X( IX ).NE.ZERO ) THEN - ABSXI = ABS( X( IX ) ) - IF( SCALE.LT.ABSXI ) THEN - SUMSQ = 1 + SUMSQ*( SCALE / ABSXI )**2 - SCALE = ABSXI - ELSE - SUMSQ = SUMSQ + ( ABSXI / SCALE )**2 - END IF - END IF - 10 CONTINUE - END IF - RETURN -* -* End of myDLASSQ -* - END - SUBROUTINE myDLASWP( N, A, LDA, K1, K2, IPIV, INCX ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* June 30, 1999 -* -* .. Scalar Arguments .. - INTEGER INCX, K1, K2, LDA, N -* .. -* .. Array Arguments .. - INTEGER IPIV( * ) - DOUBLE PRECISION A( LDA, * ) -* .. -* -* Purpose -* ======= -* -* myDLASWP performs a series of row interchanges on the matrix A. -* One row interchange is initiated for each of rows K1 through K2 of A. -* -* Arguments -* ========= -* -* N (input) INTEGER -* The number of columns of the matrix A. -* -* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) -* On entry, the matrix of column dimension N to which the row -* interchanges will be applied. -* On exit, the permuted matrix. -* -* LDA (input) INTEGER -* The leading dimension of the array A. -* -* K1 (input) INTEGER -* The first element of IPIV for which a row interchange will -* be done. -* -* K2 (input) INTEGER -* The last element of IPIV for which a row interchange will -* be done. -* -* IPIV (input) INTEGER array, dimension (M*abs(INCX)) -* The vector of pivot indices. Only the elements in positions -* K1 through K2 of IPIV are accessed. -* IPIV(K) = L implies rows K and L are to be interchanged. -* -* INCX (input) INTEGER -* The increment between successive values of IPIV. If IPIV -* is negative, the pivots are applied in reverse order. -* -* Further Details -* =============== -* -* Modified by -* R. C. Whaley, Computer Science Dept., Univ. of Tenn., Knoxville, USA -* -* ===================================================================== -* -* .. Local Scalars .. - INTEGER I, I1, I2, INC, IP, IX, IX0, J, K, N32 - DOUBLE PRECISION TEMP -* .. -* .. Executable Statements .. -* -* Interchange row I with row IPIV(I) for each of rows K1 through K2. -* - IF( INCX.GT.0 ) THEN - IX0 = K1 - I1 = K1 - I2 = K2 - INC = 1 - ELSE IF( INCX.LT.0 ) THEN - IX0 = 1 + ( 1-K2 )*INCX - I1 = K2 - I2 = K1 - INC = -1 - ELSE - RETURN - END IF -* - N32 = ( N / 32 )*32 - IF( N32.NE.0 ) THEN - DO 30 J = 1, N32, 32 - IX = IX0 - DO 20 I = I1, I2, INC - IP = IPIV( IX ) - IF( IP.NE.I ) THEN - DO 10 K = J, J + 31 - TEMP = A( I, K ) - A( I, K ) = A( IP, K ) - A( IP, K ) = TEMP - 10 CONTINUE - END IF - IX = IX + INCX - 20 CONTINUE - 30 CONTINUE - END IF - IF( N32.NE.N ) THEN - N32 = N32 + 1 - IX = IX0 - DO 50 I = I1, I2, INC - IP = IPIV( IX ) - IF( IP.NE.I ) THEN - DO 40 K = N32, N - TEMP = A( I, K ) - A( I, K ) = A( IP, K ) - A( IP, K ) = TEMP - 40 CONTINUE - END IF - IX = IX + INCX - 50 CONTINUE - END IF -* - RETURN -* -* End of myDLASWP -* - END - - SUBROUTINE myDLATRS( UPLO, TRANS, DIAG, NORMIN,N,A,LDA,X,SCALE, - $ CNORM, INFO ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* June 30, 1992 -* -* .. Scalar Arguments .. - CHARACTER DIAG, NORMIN, TRANS, UPLO - INTEGER INFO, LDA, N - DOUBLE PRECISION SCALE -* .. -* .. Array Arguments .. - DOUBLE PRECISION A( LDA, * ), CNORM( * ), X( * ) -* .. -* -* Purpose -* ======= -* -* myDLATRS solves one of the triangular systems -* -* A *x = s*b or A'*x = s*b -* -* with scaling to prevent overflow. Here A is an upper or lower -* triangular matrix, A' denotes the transpose of A, x and b are -* n-element vectors, and s is a scaling factor, usually less than -* or equal to 1, chosen so that the components of x will be less than -* the overflow threshold. If the unscaled problem will not cause -* overflow, the Level 2 BLAS routine myDTRSV is called. If the matrix A -* is singular (A(j,j) = 0 for some j), then s is set to 0 and a -* non-trivial solution to A*x = 0 is returned. -* -* Arguments -* ========= -* -* UPLO (input) CHARACTER*1 -* Specifies whether the matrix A is upper or lower triangular. -* = 'U': Upper triangular -* = 'L': Lower triangular -* -* TRANS (input) CHARACTER*1 -* Specifies the operation applied to A. -* = 'N': Solve A * x = s*b (No transpose) -* = 'T': Solve A'* x = s*b (Transpose) -* = 'C': Solve A'* x = s*b (Conjugate transpose = Transpose) -* -* DIAG (input) CHARACTER*1 -* Specifies whether or not the matrix A is unit triangular. -* = 'N': Non-unit triangular -* = 'U': Unit triangular -* -* NORMIN (input) CHARACTER*1 -* Specifies whether CNORM has been set or not. -* = 'Y': CNORM contains the column norms on entry -* = 'N': CNORM is not set on entry. On exit, the norms will -* be computed and stored in CNORM. -* -* N (input) INTEGER -* The order of the matrix A. N >= 0. -* -* A (input) DOUBLE PRECISION array, dimension (LDA,N) -* The triangular matrix A. If UPLO = 'U', the leading n by n -* upper triangular part of the array A contains the upper -* triangular matrix, and the strictly lower triangular part of -* A is not referenced. If UPLO = 'L', the leading n by n lower -* triangular part of the array A contains the lower triangular -* matrix, and the strictly upper triangular part of A is not -* referenced. If DIAG = 'U', the diagonal elements of A are -* also not referenced and are assumed to be 1. -* -* LDA (input) INTEGER -* The leading dimension of the array A. LDA >= max (1,N). -* -* X (input/output) DOUBLE PRECISION array, dimension (N) -* On entry, the right hand side b of the triangular system. -* On exit, X is overwritten by the solution vector x. -* -* SCALE (output) DOUBLE PRECISION -* The scaling factor s for the triangular system -* A * x = s*b or A'* x = s*b. -* If SCALE = 0, the matrix A is singular or badly scaled, and -* the vector x is an exact or approximate solution to A*x = 0. -* -* CNORM (input or output) DOUBLE PRECISION array, dimension (N) -* -* If NORMIN = 'Y', CNORM is an input argument and CNORM(j) -* contains the norm of the off-diagonal part of the j-th column -* of A. If TRANS = 'N', CNORM(j) must be greater than or equal -* to the infinity-norm, and if TRANS = 'T' or 'C', CNORM(j) -* must be greater than or equal to the 1-norm. -* -* If NORMIN = 'N', CNORM is an output argument and CNORM(j) -* returns the 1-norm of the offdiagonal part of the j-th column -* of A. -* -* INFO (output) INTEGER -* = 0: successful exit -* < 0: if INFO = -k, the k-th argument had an illegal value -* -* Further Details -* ======= ======= -* -* A rough bound on x is computed; if that is less than overflow, myDTRSV -* is called, otherwise, specific code is used which checks for possible -* overflow or divide-by-zero at every operation. -* -* A columnwise scheme is used for solving A*x = b. The basic algorithm -* if A is lower triangular is -* -* x[1:n] := b[1:n] -* for j = 1, ..., n -* x(j) := x(j) / A(j,j) -* x[j+1:n] := x[j+1:n] - x(j) * A[j+1:n,j] -* end -* -* Define bounds on the components of x after j iterations of the loop: -* M(j) = bound on x[1:j] -* G(j) = bound on x[j+1:n] -* Initially, let M(0) = 0 and G(0) = max{x(i), i=1,...,n}. -* -* Then for iteration j+1 we have -* M(j+1) <= G(j) / | A(j+1,j+1) | -* G(j+1) <= G(j) + M(j+1) * | A[j+2:n,j+1] | -* <= G(j) ( 1 + CNORM(j+1) / | A(j+1,j+1) | ) -* -* where CNORM(j+1) is greater than or equal to the infinity-norm of -* column j+1 of A, not counting the diagonal. Hence -* -* G(j) <= G(0) product ( 1 + CNORM(i) / | A(i,i) | ) -* 1<=i<=j -* and -* -* |x(j)| <= ( G(0) / |A(j,j)| ) product ( 1 + CNORM(i) / |A(i,i)| ) -* 1<=i< j -* -* Since |x(j)| <= M(j), we use the Level 2 BLAS routine myDTRSV if the -* reciprocal of the largest M(j), j=1,..,n, is larger than -* max(underflow, 1/overflow). -* -* The bound on x(j) is also used to determine when a step in the -* columnwise method can be performed without fear of overflow. If -* the computed bound is greater than a large constant, x is scaled to -* prevent overflow, but if the bound overflows, x is set to 0, x(j) to -* 1, and scale to 0, and a non-trivial solution to A*x = 0 is found. -* -* Similarly, a row-wise scheme is used to solve A'*x = b. The basic -* algorithm for A upper triangular is -* -* for j = 1, ..., n -* x(j) := ( b(j) - A[1:j-1,j]' * x[1:j-1] ) / A(j,j) -* end -* -* We simultaneously compute two bounds -* G(j) = bound on ( b(i) - A[1:i-1,i]' * x[1:i-1] ), 1<=i<=j -* M(j) = bound on x(i), 1<=i<=j -* -* The initial values are G(0) = 0, M(0) = max{b(i), i=1,..,n}, and we -* add the constraint G(j) >= G(j-1) and M(j) >= M(j-1) for j >= 1. -* Then the bound on x(j) is -* -* M(j) <= M(j-1) * ( 1 + CNORM(j) ) / | A(j,j) | -* -* <= M(0) * product ( ( 1 + CNORM(i) ) / |A(i,i)| ) -* 1<=i<=j -* -* and we can safely call myDTRSV if 1/M(n) and 1/G(n) are both greater -* than max(underflow, 1/overflow). -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ZERO, HALF, ONE - PARAMETER ( ZERO = 0.0D+0, HALF = 0.5D+0, ONE = 1.0D+0 ) -* .. -* .. Local Scalars .. - LOGICAL NOTRAN, NOUNIT, UPPER - INTEGER I, IMAX, J, JFIRST, JINC, JLAST - DOUBLE PRECISION BIGNUM, GROW, REC, SMLNUM, SUMJ, TJJ, TJJS, - $ TMAX, TSCAL, USCAL, XBND, XJ, XMAX -* .. -* .. External Functions .. - LOGICAL myLSAME - INTEGER JDAMAX - DOUBLE PRECISION myDASUM, myDDOT, myDLAMCH - EXTERNAL myLSAME, JDAMAX, myDASUM, myDDOT, myDLAMCH -* .. -* .. External Subroutines .. - EXTERNAL xDAXPY, xDSCAL, myDTRSV, myXERBLA -* .. -* .. Intrinsic Functions .. - INTRINSIC ABS, MAX, MIN -* .. -* .. Executable Statements .. -* - INFO = 0 - UPPER = myLSAME( UPLO, 'U' ) - NOTRAN = myLSAME( TRANS, 'N' ) - NOUNIT = myLSAME( DIAG, 'N' ) -* -* Test the input parameters. -* - IF( .NOT.UPPER .AND. .NOT.myLSAME( UPLO, 'L' ) ) THEN - INFO = -1 - ELSE IF( .NOT.NOTRAN .AND. .NOT.myLSAME( TRANS, 'T' ) .AND. .NOT. - $ myLSAME( TRANS, 'C' ) ) THEN - INFO = -2 - ELSE IF( .NOT.NOUNIT .AND. .NOT.myLSAME( DIAG, 'U' ) ) THEN - INFO = -3 - ELSE IF( .NOT.myLSAME( NORMIN, 'Y' ) .AND. .NOT. - $ myLSAME( NORMIN, 'N' ) ) THEN - INFO = -4 - ELSE IF( N.LT.0 ) THEN - INFO = -5 - ELSE IF( LDA.LT.MAX( 1, N ) ) THEN - INFO = -7 - END IF - IF( INFO.NE.0 ) THEN - CALL myXERBLA( 'DLATRS', -INFO ) - RETURN - END IF -* -* Quick return if possible -* - IF( N.EQ.0 ) - $ RETURN -* -* Determine machine dependent parameters to control overflow. -* - SMLNUM = myDLAMCH( 'Safe minimum' ) / myDLAMCH( 'Precision' ) - BIGNUM = ONE / SMLNUM - SCALE = ONE -* - IF( myLSAME( NORMIN, 'N' ) ) THEN -* -* Compute the 1-norm of each column, not including the diagonal. -* - IF( UPPER ) THEN -* -* A is upper triangular. -* - DO 10 J = 1, N - CNORM( J ) = myDASUM( J-1, A( 1, J ), 1 ) - 10 CONTINUE - ELSE -* -* A is lower triangular. -* - DO 20 J = 1, N - 1 - CNORM( J ) = myDASUM( N-J, A( J+1, J ), 1 ) - 20 CONTINUE - CNORM( N ) = ZERO - END IF - END IF -* -* Scale the column norms by TSCAL if the maximum element in CNORM is -* greater than BIGNUM. -* - IMAX = JDAMAX( N, CNORM, 1 ) - TMAX = CNORM( IMAX ) - IF( TMAX.LE.BIGNUM ) THEN - TSCAL = ONE - ELSE - TSCAL = ONE / ( SMLNUM*TMAX ) - CALL xDSCAL( N, TSCAL, CNORM, 1 ) - END IF -* -* Compute a bound on the computed solution vector to see if the -* Level 2 BLAS routine myDTRSV can be used. -* - J = JDAMAX( N, X, 1 ) - XMAX = ABS( X( J ) ) - XBND = XMAX - IF( NOTRAN ) THEN -* -* Compute the growth in A * x = b. -* - IF( UPPER ) THEN - JFIRST = N - JLAST = 1 - JINC = -1 - ELSE - JFIRST = 1 - JLAST = N - JINC = 1 - END IF -* - IF( TSCAL.NE.ONE ) THEN - GROW = ZERO - GO TO 50 - END IF -* - IF( NOUNIT ) THEN -* -* A is non-unit triangular. -* -* Compute GROW = 1/G(j) and XBND = 1/M(j). -* Initially, G(0) = max{x(i), i=1,...,n}. -* - GROW = ONE / MAX( XBND, SMLNUM ) - XBND = GROW - DO 30 J = JFIRST, JLAST, JINC -* -* Exit the loop if the growth factor is too small. -* - IF( GROW.LE.SMLNUM ) - $ GO TO 50 -* -* M(j) = G(j-1) / abs(A(j,j)) -* - TJJ = ABS( A( J, J ) ) - XBND = MIN( XBND, MIN( ONE, TJJ )*GROW ) - IF( TJJ+CNORM( J ).GE.SMLNUM ) THEN -* -* G(j) = G(j-1)*( 1 + CNORM(j) / abs(A(j,j)) ) -* - GROW = GROW*( TJJ / ( TJJ+CNORM( J ) ) ) - ELSE -* -* G(j) could overflow, set GROW to 0. -* - GROW = ZERO - END IF - 30 CONTINUE - GROW = XBND - ELSE -* -* A is unit triangular. -* -* Compute GROW = 1/G(j), where G(0) = max{x(i), i=1,...,n}. -* - GROW = MIN( ONE, ONE / MAX( XBND, SMLNUM ) ) - DO 40 J = JFIRST, JLAST, JINC -* -* Exit the loop if the growth factor is too small. -* - IF( GROW.LE.SMLNUM ) - $ GO TO 50 -* -* G(j) = G(j-1)*( 1 + CNORM(j) ) -* - GROW = GROW*( ONE / ( ONE+CNORM( J ) ) ) - 40 CONTINUE - END IF - 50 CONTINUE -* - ELSE -* -* Compute the growth in A' * x = b. -* - IF( UPPER ) THEN - JFIRST = 1 - JLAST = N - JINC = 1 - ELSE - JFIRST = N - JLAST = 1 - JINC = -1 - END IF -* - IF( TSCAL.NE.ONE ) THEN - GROW = ZERO - GO TO 80 - END IF -* - IF( NOUNIT ) THEN -* -* A is non-unit triangular. -* -* Compute GROW = 1/G(j) and XBND = 1/M(j). -* Initially, M(0) = max{x(i), i=1,...,n}. -* - GROW = ONE / MAX( XBND, SMLNUM ) - XBND = GROW - DO 60 J = JFIRST, JLAST, JINC -* -* Exit the loop if the growth factor is too small. -* - IF( GROW.LE.SMLNUM ) - $ GO TO 80 -* -* G(j) = max( G(j-1), M(j-1)*( 1 + CNORM(j) ) ) -* - XJ = ONE + CNORM( J ) - GROW = MIN( GROW, XBND / XJ ) -* -* M(j) = M(j-1)*( 1 + CNORM(j) ) / abs(A(j,j)) -* - TJJ = ABS( A( J, J ) ) - IF( XJ.GT.TJJ ) - $ XBND = XBND*( TJJ / XJ ) - 60 CONTINUE - GROW = MIN( GROW, XBND ) - ELSE -* -* A is unit triangular. -* -* Compute GROW = 1/G(j), where G(0) = max{x(i), i=1,...,n}. -* - GROW = MIN( ONE, ONE / MAX( XBND, SMLNUM ) ) - DO 70 J = JFIRST, JLAST, JINC -* -* Exit the loop if the growth factor is too small. -* - IF( GROW.LE.SMLNUM ) - $ GO TO 80 -* -* G(j) = ( 1 + CNORM(j) )*G(j-1) -* - XJ = ONE + CNORM( J ) - GROW = GROW / XJ - 70 CONTINUE - END IF - 80 CONTINUE - END IF -* - IF( ( GROW*TSCAL ).GT.SMLNUM ) THEN -* -* Use the Level 2 BLAS solve if the reciprocal of the bound on -* elements of X is not too small. -* - CALL myDTRSV( UPLO, TRANS, DIAG, N, A, LDA, X, 1 ) - ELSE -* -* Use a Level 1 BLAS solve, scaling intermediate results. -* - IF( XMAX.GT.BIGNUM ) THEN -* -* Scale X so that its components are less than or equal to -* BIGNUM in absolute value. -* - SCALE = BIGNUM / XMAX - CALL xDSCAL( N, SCALE, X, 1 ) - XMAX = BIGNUM - END IF -* - IF( NOTRAN ) THEN -* -* Solve A * x = b -* - DO 110 J = JFIRST, JLAST, JINC -* -* Compute x(j) = b(j) / A(j,j), scaling x if necessary. -* - XJ = ABS( X( J ) ) - IF( NOUNIT ) THEN - TJJS = A( J, J )*TSCAL - ELSE - TJJS = TSCAL - IF( TSCAL.EQ.ONE ) - $ GO TO 100 - END IF - TJJ = ABS( TJJS ) - IF( TJJ.GT.SMLNUM ) THEN -* -* abs(A(j,j)) > SMLNUM: -* - IF( TJJ.LT.ONE ) THEN - IF( XJ.GT.TJJ*BIGNUM ) THEN -* -* Scale x by 1/b(j). -* - REC = ONE / XJ - CALL xDSCAL( N, REC, X, 1 ) - SCALE = SCALE*REC - XMAX = XMAX*REC - END IF - END IF - X( J ) = X( J ) / TJJS - XJ = ABS( X( J ) ) - ELSE IF( TJJ.GT.ZERO ) THEN -* -* 0 < abs(A(j,j)) <= SMLNUM: -* - IF( XJ.GT.TJJ*BIGNUM ) THEN -* -* Scale x by (1/abs(x(j)))*abs(A(j,j))*BIGNUM -* to avoid overflow when dividing by A(j,j). -* - REC = ( TJJ*BIGNUM ) / XJ - IF( CNORM( J ).GT.ONE ) THEN -* -* Scale by 1/CNORM(j) to avoid overflow when -* multiplying x(j) times column j. -* - REC = REC / CNORM( J ) - END IF - CALL xDSCAL( N, REC, X, 1 ) - SCALE = SCALE*REC - XMAX = XMAX*REC - END IF - X( J ) = X( J ) / TJJS - XJ = ABS( X( J ) ) - ELSE -* -* A(j,j) = 0: Set x(1:n) = 0, x(j) = 1, and -* scale = 0, and compute a solution to A*x = 0. -* - DO 90 I = 1, N - X( I ) = ZERO - 90 CONTINUE - X( J ) = ONE - XJ = ONE - SCALE = ZERO - XMAX = ZERO - END IF - 100 CONTINUE -* -* Scale x if necessary to avoid overflow when adding a -* multiple of column j of A. -* - IF( XJ.GT.ONE ) THEN - REC = ONE / XJ - IF( CNORM( J ).GT.( BIGNUM-XMAX )*REC ) THEN -* -* Scale x by 1/(2*abs(x(j))). -* - REC = REC*HALF - CALL xDSCAL( N, REC, X, 1 ) - SCALE = SCALE*REC - END IF - ELSE IF( XJ*CNORM( J ).GT.( BIGNUM-XMAX ) ) THEN -* -* Scale x by 1/2. -* - CALL xDSCAL( N, HALF, X, 1 ) - SCALE = SCALE*HALF - END IF -* - IF( UPPER ) THEN - IF( J.GT.1 ) THEN -* -* Compute the update -* x(1:j-1) := x(1:j-1) - x(j) * A(1:j-1,j) -* - CALL xDAXPY( J-1, -X( J )*TSCAL, A( 1, J ), 1, X, - $ 1 ) - I = JDAMAX( J-1, X, 1 ) - XMAX = ABS( X( I ) ) - END IF - ELSE - IF( J.LT.N ) THEN -* -* Compute the update -* x(j+1:n) := x(j+1:n) - x(j) * A(j+1:n,j) -* - CALL xDAXPY( N-J, -X( J )*TSCAL, A( J+1, J ), 1, - $ X( J+1 ), 1 ) - I = J + JDAMAX( N-J, X( J+1 ), 1 ) - XMAX = ABS( X( I ) ) - END IF - END IF - 110 CONTINUE -* - ELSE -* -* Solve A' * x = b -* - DO 160 J = JFIRST, JLAST, JINC -* -* Compute x(j) = b(j) - sum A(k,j)*x(k). -* k<>j -* - XJ = ABS( X( J ) ) - USCAL = TSCAL - REC = ONE / MAX( XMAX, ONE ) - IF( CNORM( J ).GT.( BIGNUM-XJ )*REC ) THEN -* -* If x(j) could overflow, scale x by 1/(2*XMAX). -* - REC = REC*HALF - IF( NOUNIT ) THEN - TJJS = A( J, J )*TSCAL - ELSE - TJJS = TSCAL - END IF - TJJ = ABS( TJJS ) - IF( TJJ.GT.ONE ) THEN -* -* Divide by A(j,j) when scaling x if A(j,j) > 1. -* - REC = MIN( ONE, REC*TJJ ) - USCAL = USCAL / TJJS - END IF - IF( REC.LT.ONE ) THEN - CALL xDSCAL( N, REC, X, 1 ) - SCALE = SCALE*REC - XMAX = XMAX*REC - END IF - END IF -* - SUMJ = ZERO - IF( USCAL.EQ.ONE ) THEN -* -* If the scaling needed for A in the dot product is 1, -* call myDDOT to perform the dot product. -* - IF( UPPER ) THEN - SUMJ = myDDOT( J-1, A( 1, J ), 1, X, 1 ) - ELSE IF( J.LT.N ) THEN - SUMJ = myDDOT( N-J, A( J+1, J ), 1, X( J+1 ), 1 ) - END IF - ELSE -* -* Otherwise, use in-line code for the dot product. -* - IF( UPPER ) THEN - DO 120 I = 1, J - 1 - SUMJ = SUMJ + ( A( I, J )*USCAL )*X( I ) - 120 CONTINUE - ELSE IF( J.LT.N ) THEN - DO 130 I = J + 1, N - SUMJ = SUMJ + ( A( I, J )*USCAL )*X( I ) - 130 CONTINUE - END IF - END IF -* - IF( USCAL.EQ.TSCAL ) THEN -* -* Compute x(j) := ( x(j) - sumj ) / A(j,j) if 1/A(j,j) -* was not used to scale the dotproduct. -* - X( J ) = X( J ) - SUMJ - XJ = ABS( X( J ) ) - IF( NOUNIT ) THEN - TJJS = A( J, J )*TSCAL - ELSE - TJJS = TSCAL - IF( TSCAL.EQ.ONE ) - $ GO TO 150 - END IF -* -* Compute x(j) = x(j) / A(j,j), scaling if necessary. -* - TJJ = ABS( TJJS ) - IF( TJJ.GT.SMLNUM ) THEN -* -* abs(A(j,j)) > SMLNUM: -* - IF( TJJ.LT.ONE ) THEN - IF( XJ.GT.TJJ*BIGNUM ) THEN -* -* Scale X by 1/abs(x(j)). -* - REC = ONE / XJ - CALL xDSCAL( N, REC, X, 1 ) - SCALE = SCALE*REC - XMAX = XMAX*REC - END IF - END IF - X( J ) = X( J ) / TJJS - ELSE IF( TJJ.GT.ZERO ) THEN -* -* 0 < abs(A(j,j)) <= SMLNUM: -* - IF( XJ.GT.TJJ*BIGNUM ) THEN -* -* Scale x by (1/abs(x(j)))*abs(A(j,j))*BIGNUM. -* - REC = ( TJJ*BIGNUM ) / XJ - CALL xDSCAL( N, REC, X, 1 ) - SCALE = SCALE*REC - XMAX = XMAX*REC - END IF - X( J ) = X( J ) / TJJS - ELSE -* -* A(j,j) = 0: Set x(1:n) = 0, x(j) = 1, and -* scale = 0, and compute a solution to A'*x = 0. -* - DO 140 I = 1, N - X( I ) = ZERO - 140 CONTINUE - X( J ) = ONE - SCALE = ZERO - XMAX = ZERO - END IF - 150 CONTINUE - ELSE -* -* Compute x(j) := x(j) / A(j,j) - sumj if the dot -* product has already been divided by 1/A(j,j). -* - X( J ) = X( J ) / TJJS - SUMJ - END IF - XMAX = MAX( XMAX, ABS( X( J ) ) ) - 160 CONTINUE - END IF - SCALE = SCALE / TSCAL - END IF -* -* Scale the column norms by 1/TSCAL for return. -* - IF( TSCAL.NE.ONE ) THEN - CALL xDSCAL( N, ONE / TSCAL, CNORM, 1 ) - END IF -* - RETURN -* -* End of myDLATRS -* - END - SUBROUTINE myDRSCL( N, SA, SX, INCX ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* September 30, 1994 -* -* .. Scalar Arguments .. - INTEGER INCX, N - DOUBLE PRECISION SA -* .. -* .. Array Arguments .. - DOUBLE PRECISION SX( * ) -* .. -* -* Purpose -* ======= -* -* myDRSCL multiplies an n-element real vector x by the real scalar 1/a. -* This is done without overflow or underflow as long as -* the final result x/a does not overflow or underflow. -* -* Arguments -* ========= -* -* N (input) INTEGER -* The number of components of the vector x. -* -* SA (input) DOUBLE PRECISION -* The scalar a which is used to divide each component of x. -* SA must be >= 0, or the subroutine will divide by zero. -* -* SX (input/output) DOUBLE PRECISION array, dimension -* (1+(N-1)*abs(INCX)) -* The n-element vector x. -* -* INCX (input) INTEGER -* The increment between successive values of the vector SX. -* > 0: SX(1) = X(1) and SX(1+(i-1)*INCX) = x(i), 1< i<= n -* -* ===================================================================== -* -* .. Parameters .. - DOUBLE PRECISION ONE, ZERO - PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) -* .. -* .. Local Scalars .. - LOGICAL DONE - DOUBLE PRECISION BIGNUM, CDEN, CDEN1, CNUM, CNUM1, MUL, SMLNUM -* .. -* .. External Functions .. - DOUBLE PRECISION myDLAMCH - EXTERNAL myDLAMCH -* .. -* .. External Subroutines .. - EXTERNAL xDSCAL -* .. -* .. Intrinsic Functions .. - INTRINSIC ABS -* .. -* .. Executable Statements .. -* -* Quick return if possible -* - IF( N.LE.0 ) - $ RETURN -* -* Get machine parameters -* - SMLNUM = myDLAMCH( 'S' ) - BIGNUM = ONE / SMLNUM - - CALL myDLABAD( SMLNUM, BIGNUM ) -* -* Initialize the denominator to SA and the numerator to 1. -* - CDEN = SA - CNUM = ONE -* - 10 CONTINUE - CDEN1 = CDEN*SMLNUM - CNUM1 = CNUM / BIGNUM - IF( ABS( CDEN1 ).GT.ABS( CNUM ) .AND. CNUM.NE.ZERO ) THEN -* -* Pre-multiply X by SMLNUM if CDEN is large compared to CNUM. -* - MUL = SMLNUM - DONE = .FALSE. - CDEN = CDEN1 - ELSE IF( ABS( CNUM1 ).GT.ABS( CDEN ) ) THEN -* -* Pre-multiply X by BIGNUM if CDEN is small compared to CNUM. -* - MUL = BIGNUM - DONE = .FALSE. - CNUM = CNUM1 - ELSE -* -* Multiply X by CNUM / CDEN and return. -* - MUL = CNUM / CDEN - DONE = .TRUE. - END IF -* -* Scale the vector X by MUL -* - CALL xDSCAL( N, MUL, SX, INCX ) -* - IF( .NOT.DONE ) - $ GO TO 10 -* - RETURN -* -* End of myDRSCL -* - END - subroutine xDSCAL(n,da,dx,incx) -c -c scales a vector by a constant. -c uses unrolled loops for increment equal to one. -c jack dongarra, linpack, 3/11/78. -c modified 3/93 to return if incx .le. 0. -c modified 12/3/93, array(1) declarations changed to array(*) -c - double precision da,dx(*) - integer i,incx,m,mp1,n,nincx -c - if( n.le.0 .or. incx.le.0 )return - if(incx.eq.1)go to 20 -c -c code for increment not equal to 1 -c - nincx = n*incx - do 10 i = 1,nincx,incx - dx(i) = da*dx(i) - 10 continue - return -c -c code for increment equal to 1 -c -c -c clean-up loop -c - 20 m = mod(n,5) - if( m .eq. 0 ) go to 40 - do 30 i = 1,m - dx(i) = da*dx(i) - 30 continue - if( n .lt. 5 ) return - 40 mp1 = m + 1 - do 50 i = mp1,n,5 - dx(i) = da*dx(i) - dx(i + 1) = da*dx(i + 1) - dx(i + 2) = da*dx(i + 2) - dx(i + 3) = da*dx(i + 3) - dx(i + 4) = da*dx(i + 4) - 50 continue - return - end - subroutine myDSWAP (n,dx,incx,dy,incy) -c -c interchanges two vectors. -c uses unrolled loops for increments equal one. -c jack dongarra, linpack, 3/11/78. -c modified 12/3/93, array(1) declarations changed to array(*) -c - double precision dx(*),dy(*),dtemp - integer i,incx,incy,ix,iy,m,mp1,n -c - if(n.le.0)return - if(incx.eq.1.and.incy.eq.1)go to 20 -c -c code for unequal increments or equal increments not equal -c to 1 -c - ix = 1 - iy = 1 - if(incx.lt.0)ix = (-n+1)*incx + 1 - if(incy.lt.0)iy = (-n+1)*incy + 1 - do 10 i = 1,n - dtemp = dx(ix) - dx(ix) = dy(iy) - dy(iy) = dtemp - ix = ix + incx - iy = iy + incy - 10 continue - return -c -c code for both increments equal to 1 -c -c -c clean-up loop -c - 20 m = mod(n,3) - if( m .eq. 0 ) go to 40 - do 30 i = 1,m - dtemp = dx(i) - dx(i) = dy(i) - dy(i) = dtemp - 30 continue - if( n .lt. 3 ) return - 40 mp1 = m + 1 - do 50 i = mp1,n,3 - dtemp = dx(i) - dx(i) = dy(i) - dy(i) = dtemp - dtemp = dx(i + 1) - dx(i + 1) = dy(i + 1) - dy(i + 1) = dtemp - dtemp = dx(i + 2) - dx(i + 2) = dy(i + 2) - dy(i + 2) = dtemp - 50 continue - return - end - - SUBROUTINE myDTRSM (SIDE, UPLO, TRANSA, DIAG, M, N, ALPHA, A, LDA, - $ B, LDB) -* .. Scalar Arguments .. - CHARACTER*1 SIDE, UPLO, TRANSA, DIAG - INTEGER M, N, LDA, LDB - DOUBLE PRECISION ALPHA -* .. Array Arguments .. - DOUBLE PRECISION A( LDA, * ), B( LDB, * ) -* .. -* -* Purpose -* ======= -* -* myDTRSM solves one of the matrix equations -* -* op( A )*X = alpha*B, or X*op( A ) = alpha*B, -* -* where alpha is a scalar, X and B are m by n matrices, A is a unit, or -* non-unit, upper or lower triangular matrix and op( A ) is one of -* -* op( A ) = A or op( A ) = A'. -* -* The matrix X is overwritten on B. -* -* Parameters -* ========== -* -* SIDE - CHARACTER*1. -* On entry, SIDE specifies whether op( A ) appears on the left -* or right of X as follows: -* -* SIDE = 'L' or 'l' op( A )*X = alpha*B. -* -* SIDE = 'R' or 'r' X*op( A ) = alpha*B. -* -* Unchanged on exit. -* -* UPLO - CHARACTER*1. -* On entry, UPLO specifies whether the matrix A is an upper or -* lower triangular matrix as follows: -* -* UPLO = 'U' or 'u' A is an upper triangular matrix. -* -* UPLO = 'L' or 'l' A is a lower triangular matrix. -* -* Unchanged on exit. -* -* TRANSA - CHARACTER*1. -* On entry, TRANSA specifies the form of op( A ) to be used in -* the matrix multiplication as follows: -* -* TRANSA = 'N' or 'n' op( A ) = A. -* -* TRANSA = 'T' or 't' op( A ) = A'. -* -* TRANSA = 'C' or 'c' op( A ) = A'. -* -* Unchanged on exit. -* -* DIAG - CHARACTER*1. -* On entry, DIAG specifies whether or not A is unit triangular -* as follows: -* -* DIAG = 'U' or 'u' A is assumed to be unit triangular. -* -* DIAG = 'N' or 'n' A is not assumed to be unit -* triangular. -* -* Unchanged on exit. -* -* M - INTEGER. -* On entry, M specifies the number of rows of B. M must be at -* least zero. -* Unchanged on exit. -* -* N - INTEGER. -* On entry, N specifies the number of columns of B. N must be -* at least zero. -* Unchanged on exit. -* -* ALPHA - DOUBLE PRECISION. -* On entry, ALPHA specifies the scalar alpha. When alpha is -* zero then A is not referenced and B need not be set before -* entry. -* Unchanged on exit. -* -* A - DOUBLE PRECISION array of DIMENSION ( LDA, k ), where k is m -* when SIDE = 'L' or 'l' and is n when SIDE = 'R' or 'r'. -* Before entry with UPLO = 'U' or 'u', the leading k by k -* upper triangular part of the array A must contain the upper -* triangular matrix and the strictly lower triangular part of -* A is not referenced. -* Before entry with UPLO = 'L' or 'l', the leading k by k -* lower triangular part of the array A must contain the lower -* triangular matrix and the strictly upper triangular part of -* A is not referenced. -* Note that when DIAG = 'U' or 'u', the diagonal elements of -* A are not referenced either, but are assumed to be unity. -* Unchanged on exit. -* -* LDA - INTEGER. -* On entry, LDA specifies the first dimension of A as declared -* in the calling (sub) program. When SIDE = 'L' or 'l' then -* LDA must be at least max( 1, m ), when SIDE = 'R' or 'r' -* then LDA must be at least max( 1, n ). -* Unchanged on exit. -* -* B - DOUBLE PRECISION array of DIMENSION ( LDB, n ). -* Before entry, the leading m by n part of the array B must -* contain the right-hand side matrix B, and on exit is -* overwritten by the solution matrix X. -* -* LDB - INTEGER. -* On entry, LDB specifies the first dimension of B as declared -* in the calling (sub) program. LDB must be at least -* max( 1, m ). -* Unchanged on exit. -* -* -* Level 3 Blas routine. -* -* -* -- Written on 8-February-1989. -* Jack Dongarra, Argonne National Laboratory. -* Iain Duff, AERE Harwell. -* Jeremy Du Croz, Numerical Algorithms Group Ltd. -* Sven Hammarling, Numerical Algorithms Group Ltd. -* -* -* .. External Functions .. - LOGICAL myLSAME - EXTERNAL myLSAME -* .. External Subroutines .. - EXTERNAL myXERBLA -* .. Intrinsic Functions .. - INTRINSIC MAX -* .. Local Scalars .. - LOGICAL LSIDE, NOUNIT, UPPER - INTEGER I, INFO, J, K, NROWA - DOUBLE PRECISION TEMP -* .. Parameters .. - DOUBLE PRECISION ONE , ZERO - PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - LSIDE = myLSAME( SIDE , 'L' ) - IF( LSIDE )THEN - NROWA = M - ELSE - NROWA = N - END IF - NOUNIT = myLSAME( DIAG , 'N' ) - UPPER = myLSAME( UPLO , 'U' ) -* - INFO = 0 - IF( ( .NOT.LSIDE ).AND. - $ ( .NOT.myLSAME( SIDE , 'R' ) ) )THEN - INFO = 1 - ELSE IF( ( .NOT.UPPER ).AND. - $ ( .NOT.myLSAME( UPLO , 'L' ) ) )THEN - INFO = 2 - ELSE IF( ( .NOT.myLSAME( TRANSA, 'N' ) ).AND. - $ ( .NOT.myLSAME( TRANSA, 'T' ) ).AND. - $ ( .NOT.myLSAME( TRANSA, 'C' ) ) )THEN - INFO = 3 - ELSE IF( ( .NOT.myLSAME( DIAG , 'U' ) ).AND. - $ ( .NOT.myLSAME( DIAG , 'N' ) ) )THEN - INFO = 4 - ELSE IF( M .LT.0 )THEN - INFO = 5 - ELSE IF( N .LT.0 )THEN - INFO = 6 - ELSE IF( LDA.LT.MAX( 1, NROWA ) )THEN - INFO = 9 - ELSE IF( LDB.LT.MAX( 1, M ) )THEN - INFO = 11 - END IF - IF( INFO.NE.0 )THEN - CALL myXERBLA( 'DTRSM ', INFO ) - RETURN - END IF -* -* Quick return if possible. -* - IF( N.EQ.0 ) - $ RETURN -* -* And when alpha.eq.zero. -* - IF( ALPHA.EQ.ZERO )THEN - DO 20, J = 1, N - DO 10, I = 1, M - B( I, J ) = ZERO - 10 CONTINUE - 20 CONTINUE - RETURN - END IF -* -* Start the operations. -* - IF( LSIDE )THEN - IF( myLSAME( TRANSA, 'N' ) )THEN -* -* Form B := alpha*inv( A )*B. -* - IF( UPPER )THEN - DO 60, J = 1, N - IF( ALPHA.NE.ONE )THEN - DO 30, I = 1, M - B( I, J ) = ALPHA*B( I, J ) - 30 CONTINUE - END IF - DO 50, K = M, 1, -1 - IF( B( K, J ).NE.ZERO )THEN - IF( NOUNIT ) - $ B( K, J ) = B( K, J )/A( K, K ) - DO 40, I = 1, K - 1 - B( I, J ) = B( I, J ) - B( K, J )*A( I, K ) - 40 CONTINUE - END IF - 50 CONTINUE - 60 CONTINUE - ELSE - DO 100, J = 1, N - IF( ALPHA.NE.ONE )THEN - DO 70, I = 1, M - B( I, J ) = ALPHA*B( I, J ) - 70 CONTINUE - END IF - DO 90 K = 1, M - IF( B( K, J ).NE.ZERO )THEN - IF( NOUNIT ) - $ B( K, J ) = B( K, J )/A( K, K ) - DO 80, I = K + 1, M - B( I, J ) = B( I, J ) - B( K, J )*A( I, K ) - 80 CONTINUE - END IF - 90 CONTINUE - 100 CONTINUE - END IF - ELSE -* -* Form B := alpha*inv( A' )*B. -* - IF( UPPER )THEN - DO 130, J = 1, N - DO 120, I = 1, M - TEMP = ALPHA*B( I, J ) - DO 110, K = 1, I - 1 - TEMP = TEMP - A( K, I )*B( K, J ) - 110 CONTINUE - IF( NOUNIT ) - $ TEMP = TEMP/A( I, I ) - B( I, J ) = TEMP - 120 CONTINUE - 130 CONTINUE - ELSE - DO 160, J = 1, N - DO 150, I = M, 1, -1 - TEMP = ALPHA*B( I, J ) - DO 140, K = I + 1, M - TEMP = TEMP - A( K, I )*B( K, J ) - 140 CONTINUE - IF( NOUNIT ) - $ TEMP = TEMP/A( I, I ) - B( I, J ) = TEMP - 150 CONTINUE - 160 CONTINUE - END IF - END IF - ELSE - IF( myLSAME( TRANSA, 'N' ) )THEN -* -* Form B := alpha*B*inv( A ). -* - IF( UPPER )THEN - DO 210, J = 1, N - IF( ALPHA.NE.ONE )THEN - DO 170, I = 1, M - B( I, J ) = ALPHA*B( I, J ) - 170 CONTINUE - END IF - DO 190, K = 1, J - 1 - IF( A( K, J ).NE.ZERO )THEN - DO 180, I = 1, M - B( I, J ) = B( I, J ) - A( K, J )*B( I, K ) - 180 CONTINUE - END IF - 190 CONTINUE - IF( NOUNIT )THEN - TEMP = ONE/A( J, J ) - DO 200, I = 1, M - B( I, J ) = TEMP*B( I, J ) - 200 CONTINUE - END IF - 210 CONTINUE - ELSE - DO 260, J = N, 1, -1 - IF( ALPHA.NE.ONE )THEN - DO 220, I = 1, M - B( I, J ) = ALPHA*B( I, J ) - 220 CONTINUE - END IF - DO 240, K = J + 1, N - IF( A( K, J ).NE.ZERO )THEN - DO 230, I = 1, M - B( I, J ) = B( I, J ) - A( K, J )*B( I, K ) - 230 CONTINUE - END IF - 240 CONTINUE - IF( NOUNIT )THEN - TEMP = ONE/A( J, J ) - DO 250, I = 1, M - B( I, J ) = TEMP*B( I, J ) - 250 CONTINUE - END IF - 260 CONTINUE - END IF - ELSE -* -* Form B := alpha*B*inv( A' ). -* - IF( UPPER )THEN - DO 310, K = N, 1, -1 - IF( NOUNIT )THEN - TEMP = ONE/A( K, K ) - DO 270, I = 1, M - B( I, K ) = TEMP*B( I, K ) - 270 CONTINUE - END IF - DO 290, J = 1, K - 1 - IF( A( J, K ).NE.ZERO )THEN - TEMP = A( J, K ) - DO 280, I = 1, M - B( I, J ) = B( I, J ) - TEMP*B( I, K ) - 280 CONTINUE - END IF - 290 CONTINUE - IF( ALPHA.NE.ONE )THEN - DO 300, I = 1, M - B( I, K ) = ALPHA*B( I, K ) - 300 CONTINUE - END IF - 310 CONTINUE - ELSE - DO 360, K = 1, N - IF( NOUNIT )THEN - TEMP = ONE/A( K, K ) - DO 320, I = 1, M - B( I, K ) = TEMP*B( I, K ) - 320 CONTINUE - END IF - DO 340, J = K + 1, N - IF( A( J, K ).NE.ZERO )THEN - TEMP = A( J, K ) - DO 330, I = 1, M - B( I, J ) = B( I, J ) - TEMP*B( I, K ) - 330 CONTINUE - END IF - 340 CONTINUE - IF( ALPHA.NE.ONE )THEN - DO 350, I = 1, M - B( I, K ) = ALPHA*B( I, K ) - 350 CONTINUE - END IF - 360 CONTINUE - END IF - END IF - END IF -* - RETURN -* -* End of myDTRSM . -* - END - SUBROUTINE myDTRSV ( UPLO, TRANS, DIAG, N, A, LDA, X, INCX ) -* .. Scalar Arguments .. - INTEGER INCX, LDA, N - CHARACTER*1 DIAG, TRANS, UPLO -* .. Array Arguments .. - DOUBLE PRECISION A( LDA, * ), X( * ) -* .. -* -* Purpose -* ======= -* -* myDTRSV solves one of the systems of equations -* -* A*x = b, or A'*x = b, -* -* where b and x are n element vectors and A is an n by n unit, or -* non-unit, upper or lower triangular matrix. -* -* No test for singularity or near-singularity is included in this -* routine. Such tests must be performed before calling this routine. -* -* Parameters -* ========== -* -* UPLO - CHARACTER*1. -* On entry, UPLO specifies whether the matrix is an upper or -* lower triangular matrix as follows: -* -* UPLO = 'U' or 'u' A is an upper triangular matrix. -* -* UPLO = 'L' or 'l' A is a lower triangular matrix. -* -* Unchanged on exit. -* -* TRANS - CHARACTER*1. -* On entry, TRANS specifies the equations to be solved as -* follows: -* -* TRANS = 'N' or 'n' A*x = b. -* -* TRANS = 'T' or 't' A'*x = b. -* -* TRANS = 'C' or 'c' A'*x = b. -* -* Unchanged on exit. -* -* DIAG - CHARACTER*1. -* On entry, DIAG specifies whether or not A is unit -* triangular as follows: -* -* DIAG = 'U' or 'u' A is assumed to be unit triangular. -* -* DIAG = 'N' or 'n' A is not assumed to be unit -* triangular. -* -* Unchanged on exit. -* -* N - INTEGER. -* On entry, N specifies the order of the matrix A. -* N must be at least zero. -* Unchanged on exit. -* -* A - DOUBLE PRECISION array of DIMENSION ( LDA, n ). -* Before entry with UPLO = 'U' or 'u', the leading n by n -* upper triangular part of the array A must contain the upper -* triangular matrix and the strictly lower triangular part of -* A is not referenced. -* Before entry with UPLO = 'L' or 'l', the leading n by n -* lower triangular part of the array A must contain the lower -* triangular matrix and the strictly upper triangular part of -* A is not referenced. -* Note that when DIAG = 'U' or 'u', the diagonal elements of -* A are not referenced either, but are assumed to be unity. -* Unchanged on exit. -* -* LDA - INTEGER. -* On entry, LDA specifies the first dimension of A as declared -* in the calling (sub) program. LDA must be at least -* max( 1, n ). -* Unchanged on exit. -* -* X - DOUBLE PRECISION array of dimension at least -* ( 1 + ( n - 1 )*abs( INCX ) ). -* Before entry, the incremented array X must contain the n -* element right-hand side vector b. On exit, X is overwritten -* with the solution vector x. -* -* INCX - INTEGER. -* On entry, INCX specifies the increment for the elements of -* X. INCX must not be zero. -* Unchanged on exit. -* -* -* Level 2 Blas routine. -* -* -- Written on 22-October-1986. -* Jack Dongarra, Argonne National Lab. -* Jeremy Du Croz, Nag Central Office. -* Sven Hammarling, Nag Central Office. -* Richard Hanson, Sandia National Labs. -* -* -* .. Parameters .. - DOUBLE PRECISION ZERO - PARAMETER ( ZERO = 0.0D+0 ) -* .. Local Scalars .. - DOUBLE PRECISION TEMP - INTEGER I, INFO, IX, J, JX, KX - LOGICAL NOUNIT -* .. External Functions .. - LOGICAL myLSAME - EXTERNAL myLSAME -* .. External Subroutines .. - EXTERNAL myXERBLA -* .. Intrinsic Functions .. - INTRINSIC MAX -* .. -* .. Executable Statements .. -* -* Test the input parameters. -* - INFO = 0 - IF ( .NOT.myLSAME( UPLO , 'U' ).AND. - $ .NOT.myLSAME( UPLO , 'L' ) )THEN - INFO = 1 - ELSE IF( .NOT.myLSAME( TRANS, 'N' ).AND. - $ .NOT.myLSAME( TRANS, 'T' ).AND. - $ .NOT.myLSAME( TRANS, 'C' ) )THEN - INFO = 2 - ELSE IF( .NOT.myLSAME( DIAG , 'U' ).AND. - $ .NOT.myLSAME( DIAG , 'N' ) )THEN - INFO = 3 - ELSE IF( N.LT.0 )THEN - INFO = 4 - ELSE IF( LDA.LT.MAX( 1, N ) )THEN - INFO = 6 - ELSE IF( INCX.EQ.0 )THEN - INFO = 8 - END IF - IF( INFO.NE.0 )THEN - CALL myXERBLA( 'DTRSV ', INFO ) - RETURN - END IF -* -* Quick return if possible. -* - IF( N.EQ.0 ) - $ RETURN -* - NOUNIT = myLSAME( DIAG, 'N' ) -* -* Set up the start point in X if the increment is not unity. This -* will be ( N - 1 )*INCX too small for descending loops. -* - IF( INCX.LE.0 )THEN - KX = 1 - ( N - 1 )*INCX - ELSE IF( INCX.NE.1 )THEN - KX = 1 - END IF -* -* Start the operations. In this version the elements of A are -* accessed sequentially with one pass through A. -* - IF( myLSAME( TRANS, 'N' ) )THEN -* -* Form x := inv( A )*x. -* - IF( myLSAME( UPLO, 'U' ) )THEN - IF( INCX.EQ.1 )THEN - DO 20, J = N, 1, -1 - IF( X( J ).NE.ZERO )THEN - IF( NOUNIT ) - $ X( J ) = X( J )/A( J, J ) - TEMP = X( J ) - DO 10, I = J - 1, 1, -1 - X( I ) = X( I ) - TEMP*A( I, J ) - 10 CONTINUE - END IF - 20 CONTINUE - ELSE - JX = KX + ( N - 1 )*INCX - DO 40, J = N, 1, -1 - IF( X( JX ).NE.ZERO )THEN - IF( NOUNIT ) - $ X( JX ) = X( JX )/A( J, J ) - TEMP = X( JX ) - IX = JX - DO 30, I = J - 1, 1, -1 - IX = IX - INCX - X( IX ) = X( IX ) - TEMP*A( I, J ) - 30 CONTINUE - END IF - JX = JX - INCX - 40 CONTINUE - END IF - ELSE - IF( INCX.EQ.1 )THEN - DO 60, J = 1, N - IF( X( J ).NE.ZERO )THEN - IF( NOUNIT ) - $ X( J ) = X( J )/A( J, J ) - TEMP = X( J ) - DO 50, I = J + 1, N - X( I ) = X( I ) - TEMP*A( I, J ) - 50 CONTINUE - END IF - 60 CONTINUE - ELSE - JX = KX - DO 80, J = 1, N - IF( X( JX ).NE.ZERO )THEN - IF( NOUNIT ) - $ X( JX ) = X( JX )/A( J, J ) - TEMP = X( JX ) - IX = JX - DO 70, I = J + 1, N - IX = IX + INCX - X( IX ) = X( IX ) - TEMP*A( I, J ) - 70 CONTINUE - END IF - JX = JX + INCX - 80 CONTINUE - END IF - END IF - ELSE -* -* Form x := inv( A' )*x. -* - IF( myLSAME( UPLO, 'U' ) )THEN - IF( INCX.EQ.1 )THEN - DO 100, J = 1, N - TEMP = X( J ) - DO 90, I = 1, J - 1 - TEMP = TEMP - A( I, J )*X( I ) - 90 CONTINUE - IF( NOUNIT ) - $ TEMP = TEMP/A( J, J ) - X( J ) = TEMP - 100 CONTINUE - ELSE - JX = KX - DO 120, J = 1, N - TEMP = X( JX ) - IX = KX - DO 110, I = 1, J - 1 - TEMP = TEMP - A( I, J )*X( IX ) - IX = IX + INCX - 110 CONTINUE - IF( NOUNIT ) - $ TEMP = TEMP/A( J, J ) - X( JX ) = TEMP - JX = JX + INCX - 120 CONTINUE - END IF - ELSE - IF( INCX.EQ.1 )THEN - DO 140, J = N, 1, -1 - TEMP = X( J ) - DO 130, I = N, J + 1, -1 - TEMP = TEMP - A( I, J )*X( I ) - 130 CONTINUE - IF( NOUNIT ) - $ TEMP = TEMP/A( J, J ) - X( J ) = TEMP - 140 CONTINUE - ELSE - KX = KX + ( N - 1 )*INCX - JX = KX - DO 160, J = N, 1, -1 - TEMP = X( JX ) - IX = KX - DO 150, I = N, J + 1, -1 - TEMP = TEMP - A( I, J )*X( IX ) - IX = IX - INCX - 150 CONTINUE - IF( NOUNIT ) - $ TEMP = TEMP/A( J, J ) - X( JX ) = TEMP - JX = JX - INCX - 160 CONTINUE - END IF - END IF - END IF -* - RETURN -* -* End of myDTRSV . -* - END - - integer function JDAMAX(n,dx,incx) -c -c finds the index of element having max. absolute value. -c jack dongarra, linpack, 3/11/78. -c modified 3/93 to return if incx .le. 0. -c modified 12/3/93, array(1) declarations changed to array(*) -c - double precision dx(*),dmax - integer i,incx,ix,n -c - JDAMAX = 0 - if( n.lt.1 .or. incx.le.0 ) return - JDAMAX = 1 - if(n.eq.1)return - if(incx.eq.1)go to 20 -c -c code for increment not equal to 1 -c - ix = 1 - dmax = dabs(dx(1)) - ix = ix + incx - do 10 i = 2,n - if(dabs(dx(ix)).le.dmax) go to 5 - JDAMAX = i - dmax = dabs(dx(ix)) - 5 ix = ix + incx - 10 continue - return -c -c code for increment equal to 1 -c - 20 dmax = dabs(dx(1)) - do 30 i = 2,n - if(dabs(dx(i)).le.dmax) go to 30 - JDAMAX = i - dmax = dabs(dx(i)) - 30 continue - return - end - - INTEGER FUNCTION myIEEECK( ISPEC, ZERO, ONE ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* June 30, 1998 -* -* .. Scalar Arguments .. - INTEGER ISPEC - REAL ONE, ZERO -* .. -* -* Purpose -* ======= -* -* myIEEECK is called from the ILAENV to verify that Infinity and -* possibly NaN arithmetic is safe (i.e. will not trap). -* -* Arguments -* ========= -* -* ISPEC (input) INTEGER -* Specifies whether to test just for inifinity arithmetic -* or whether to test for infinity and NaN arithmetic. -* = 0: Verify infinity arithmetic only. -* = 1: Verify infinity and NaN arithmetic. -* -* ZERO (input) REAL -* Must contain the value 0.0 -* This is passed to prevent the compiler from optimizing -* away this code. -* -* ONE (input) REAL -* Must contain the value 1.0 -* This is passed to prevent the compiler from optimizing -* away this code. -* -* RETURN VALUE: INTEGER -* = 0: Arithmetic failed to produce the correct answers -* = 1: Arithmetic produced the correct answers -* -* .. Local Scalars .. - REAL NAN1, NAN2, NAN3, NAN4, NAN5, NAN6, NEGINF, - $ NEGZRO, NEWZRO, POSINF -* .. -* .. Executable Statements .. - myIEEECK = 1 -* - POSINF = ONE / ZERO - IF( POSINF.LE.ONE ) THEN - myIEEECK = 0 - RETURN - END IF -* - NEGINF = -ONE / ZERO - IF( NEGINF.GE.ZERO ) THEN - myIEEECK = 0 - RETURN - END IF -* - NEGZRO = ONE / ( NEGINF+ONE ) - IF( NEGZRO.NE.ZERO ) THEN - myIEEECK = 0 - RETURN - END IF -* - NEGINF = ONE / NEGZRO - IF( NEGINF.GE.ZERO ) THEN - myIEEECK = 0 - RETURN - END IF -* - NEWZRO = NEGZRO + ZERO - IF( NEWZRO.NE.ZERO ) THEN - myIEEECK = 0 - RETURN - END IF -* - POSINF = ONE / NEWZRO - IF( POSINF.LE.ONE ) THEN - myIEEECK = 0 - RETURN - END IF -* - NEGINF = NEGINF*POSINF - IF( NEGINF.GE.ZERO ) THEN - myIEEECK = 0 - RETURN - END IF -* - POSINF = POSINF*POSINF - IF( POSINF.LE.ONE ) THEN - myIEEECK = 0 - RETURN - END IF -* -* -* -* -* Return if we were only asked to check infinity arithmetic -* - IF( ISPEC.EQ.0 ) - $ RETURN -* - NAN1 = POSINF + NEGINF -* - NAN2 = POSINF / NEGINF -* - NAN3 = POSINF / POSINF -* - NAN4 = POSINF*ZERO -* - NAN5 = NEGINF*NEGZRO -* - NAN6 = NAN5*0.0 -* - IF( NAN1.EQ.NAN1 ) THEN - myIEEECK = 0 - RETURN - END IF -* - IF( NAN2.EQ.NAN2 ) THEN - myIEEECK = 0 - RETURN - END IF -* - IF( NAN3.EQ.NAN3 ) THEN - myIEEECK = 0 - RETURN - END IF -* - IF( NAN4.EQ.NAN4 ) THEN - myIEEECK = 0 - RETURN - END IF -* - IF( NAN5.EQ.NAN5 ) THEN - myIEEECK = 0 - RETURN - END IF -* - IF( NAN6.EQ.NAN6 ) THEN - myIEEECK = 0 - RETURN - END IF -* - RETURN - END - - INTEGER FUNCTION myILAENV( ISPEC, NAME, OPTS, N1, N2, N3, - $ N4 ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* June 30, 1999 -* -* .. Scalar Arguments .. - CHARACTER*( * ) NAME, OPTS - INTEGER ISPEC, N1, N2, N3, N4 -* .. -* -* Purpose -* ======= -* -* ILAENV is called from the LAPACK routines to choose problem-dependent -* parameters for the local environment. See ISPEC for a description of -* the parameters. -* -* This version provides a set of parameters which should give good, -* but not optimal, performance on many of the currently available -* computers. Users are encouraged to modify this subroutine to set -* the tuning parameters for their particular machine using the option -* and problem size information in the arguments. -* -* This routine will not function correctly if it is converted to all -* lower case. Converting it to all upper case is allowed. -* -* Arguments -* ========= -* -* ISPEC (input) INTEGER -* Specifies the parameter to be returned as the value of -* ILAENV. -* = 1: the optimal blocksize; if this value is 1, an unblocked -* algorithm will give the best performance. -* = 2: the minimum block size for which the block routine -* should be used; if the usable block size is less than -* this value, an unblocked routine should be used. -* = 3: the crossover point (in a block routine, for N less -* than this value, an unblocked routine should be used) -* = 4: the number of shifts, used in the nonsymmetric -* eigenvalue routines -* = 5: the minimum column dimension for blocking to be used; -* rectangular blocks must have dimension at least k by m, -* where k is given by ILAENV(2,...) and m by ILAENV(5,...) -* = 6: the crossover point for the SVD (when reducing an m by n -* matrix to bidiagonal form, if max(m,n)/min(m,n) exceeds -* this value, a QR factorization is used first to reduce -* the matrix to a triangular form.) -* = 7: the number of processors -* = 8: the crossover point for the multishift QR and QZ methods -* for nonsymmetric eigenvalue problems. -* = 9: maximum size of the subproblems at the bottom of the -* computation tree in the divide-and-conquer algorithm -* (used by xGELSD and xGESDD) -* =10: ieee NaN arithmetic can be trusted not to trap -* =11: infinity arithmetic can be trusted not to trap -* -* NAME (input) CHARACTER*(*) -* The name of the calling subroutine, in either upper case or -* lower case. -* -* OPTS (input) CHARACTER*(*) -* The character options to the subroutine NAME, concatenated -* into a single character string. For example, UPLO = 'U', -* TRANS = 'T', and DIAG = 'N' for a triangular routine would -* be specified as OPTS = 'UTN'. -* -* N1 (input) INTEGER -* N2 (input) INTEGER -* N3 (input) INTEGER -* N4 (input) INTEGER -* Problem dimensions for the subroutine NAME; these may not all -* be required. -* -* (ILAENV) (output) INTEGER -* >= 0: the value of the parameter specified by ISPEC -* < 0: if ILAENV = -k, the k-th argument had an illegal value. -* -* Further Details -* =============== -* -* The following conventions have been used when calling ILAENV from the -* LAPACK routines: -* 1) OPTS is a concatenation of all of the character options to -* subroutine NAME, in the same order that they appear in the -* argument list for NAME, even if they are not used in determining -* the value of the parameter specified by ISPEC. -* 2) The problem dimensions N1, N2, N3, N4 are specified in the order -* that they appear in the argument list for NAME. N1 is used -* first, N2 second, and so on, and unused problem dimensions are -* passed a value of -1. -* 3) The parameter value returned by ILAENV is checked for validity in -* the calling subroutine. For example, ILAENV is used to retrieve -* the optimal blocksize for STRTRI as follows: -* -* NB = ILAENV( 1, 'STRTRI', UPLO // DIAG, N, -1, -1, -1 ) -* IF( NB.LE.1 ) NB = MAX( 1, N ) -* -* ===================================================================== -* -* .. Local Scalars .. - LOGICAL CNAME, SNAME - CHARACTER*1 C1 - CHARACTER*2 C2, C4 - CHARACTER*3 C3 - CHARACTER*6 SUBNAM - INTEGER I, IC, IZ, NB, NBMIN, NX -* .. -* .. Intrinsic Functions .. - INTRINSIC CHAR, ICHAR, INT, MIN, REAL -* .. -* .. External Functions .. - INTEGER myIEEECK - EXTERNAL myIEEECK -* .. -* .. Executable Statements .. -* - GO TO ( 100, 100, 100, 400, 500, 600, 700, 800, 900, 1000, - $ 1100 ) ISPEC -* -* Invalid value for ISPEC -* - myILAENV = -1 - RETURN -* - 100 CONTINUE -* -* Convert NAME to upper case if the first character is lower case. -* - myILAENV = 1 - SUBNAM = NAME - IC = ICHAR( SUBNAM( 1:1 ) ) - IZ = ICHAR( 'Z' ) - IF( IZ.EQ.90 .OR. IZ.EQ.122 ) THEN -* -* ASCII character set -* - IF( IC.GE.97 .AND. IC.LE.122 ) THEN - SUBNAM( 1:1 ) = CHAR( IC-32 ) - DO 10 I = 2, 6 - IC = ICHAR( SUBNAM( I:I ) ) - IF( IC.GE.97 .AND. IC.LE.122 ) - $ SUBNAM( I:I ) = CHAR( IC-32 ) - 10 CONTINUE - END IF -* - ELSE IF( IZ.EQ.233 .OR. IZ.EQ.169 ) THEN -* -* EBCDIC character set -* - IF( ( IC.GE.129 .AND. IC.LE.137 ) .OR. - $ ( IC.GE.145 .AND. IC.LE.153 ) .OR. - $ ( IC.GE.162 .AND. IC.LE.169 ) ) THEN - SUBNAM( 1:1 ) = CHAR( IC+64 ) - DO 20 I = 2, 6 - IC = ICHAR( SUBNAM( I:I ) ) - IF( ( IC.GE.129 .AND. IC.LE.137 ) .OR. - $ ( IC.GE.145 .AND. IC.LE.153 ) .OR. - $ ( IC.GE.162 .AND. IC.LE.169 ) ) - $ SUBNAM( I:I ) = CHAR( IC+64 ) - 20 CONTINUE - END IF -* - ELSE IF( IZ.EQ.218 .OR. IZ.EQ.250 ) THEN -* -* Prime machines: ASCII+128 -* - IF( IC.GE.225 .AND. IC.LE.250 ) THEN - SUBNAM( 1:1 ) = CHAR( IC-32 ) - DO 30 I = 2, 6 - IC = ICHAR( SUBNAM( I:I ) ) - IF( IC.GE.225 .AND. IC.LE.250 ) - $ SUBNAM( I:I ) = CHAR( IC-32 ) - 30 CONTINUE - END IF - END IF -* - C1 = SUBNAM( 1:1 ) - SNAME = C1.EQ.'S' .OR. C1.EQ.'D' - CNAME = C1.EQ.'C' .OR. C1.EQ.'Z' - IF( .NOT.( CNAME .OR. SNAME ) ) - $ RETURN - C2 = SUBNAM( 2:3 ) - C3 = SUBNAM( 4:6 ) - C4 = C3( 2:3 ) -* - GO TO ( 110, 200, 300 ) ISPEC -* - 110 CONTINUE -* -* ISPEC = 1: block size -* -* In these examples, separate code is provided for setting NB for -* real and complex. We assume that NB will take the same value in -* single or double precision. -* - NB = 1 -* - IF( C2.EQ.'GE' ) THEN - IF( C3.EQ.'TRF' ) THEN - IF( SNAME ) THEN - NB = 64 - ELSE - NB = 64 - END IF - ELSE IF( C3.EQ.'QRF' .OR. C3.EQ.'RQF' .OR. C3.EQ.'LQF' .OR. - $ C3.EQ.'QLF' ) THEN - IF( SNAME ) THEN - NB = 32 - ELSE - NB = 32 - END IF - ELSE IF( C3.EQ.'HRD' ) THEN - IF( SNAME ) THEN - NB = 32 - ELSE - NB = 32 - END IF - ELSE IF( C3.EQ.'BRD' ) THEN - IF( SNAME ) THEN - NB = 32 - ELSE - NB = 32 - END IF - ELSE IF( C3.EQ.'TRI' ) THEN - IF( SNAME ) THEN - NB = 64 - ELSE - NB = 64 - END IF - END IF - ELSE IF( C2.EQ.'PO' ) THEN - IF( C3.EQ.'TRF' ) THEN - IF( SNAME ) THEN - NB = 64 - ELSE - NB = 64 - END IF - END IF - ELSE IF( C2.EQ.'SY' ) THEN - IF( C3.EQ.'TRF' ) THEN - IF( SNAME ) THEN - NB = 64 - ELSE - NB = 64 - END IF - ELSE IF( SNAME .AND. C3.EQ.'TRD' ) THEN - NB = 32 - ELSE IF( SNAME .AND. C3.EQ.'GST' ) THEN - NB = 64 - END IF - ELSE IF( CNAME .AND. C2.EQ.'HE' ) THEN - IF( C3.EQ.'TRF' ) THEN - NB = 64 - ELSE IF( C3.EQ.'TRD' ) THEN - NB = 32 - ELSE IF( C3.EQ.'GST' ) THEN - NB = 64 - END IF - ELSE IF( SNAME .AND. C2.EQ.'OR' ) THEN - IF( C3( 1:1 ).EQ.'G' ) THEN - IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. - $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. - $ C4.EQ.'BR' ) THEN - NB = 32 - END IF - ELSE IF( C3( 1:1 ).EQ.'M' ) THEN - IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. - $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. - $ C4.EQ.'BR' ) THEN - NB = 32 - END IF - END IF - ELSE IF( CNAME .AND. C2.EQ.'UN' ) THEN - IF( C3( 1:1 ).EQ.'G' ) THEN - IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. - $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. - $ C4.EQ.'BR' ) THEN - NB = 32 - END IF - ELSE IF( C3( 1:1 ).EQ.'M' ) THEN - IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. - $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. - $ C4.EQ.'BR' ) THEN - NB = 32 - END IF - END IF - ELSE IF( C2.EQ.'GB' ) THEN - IF( C3.EQ.'TRF' ) THEN - IF( SNAME ) THEN - IF( N4.LE.64 ) THEN - NB = 1 - ELSE - NB = 32 - END IF - ELSE - IF( N4.LE.64 ) THEN - NB = 1 - ELSE - NB = 32 - END IF - END IF - END IF - ELSE IF( C2.EQ.'PB' ) THEN - IF( C3.EQ.'TRF' ) THEN - IF( SNAME ) THEN - IF( N2.LE.64 ) THEN - NB = 1 - ELSE - NB = 32 - END IF - ELSE - IF( N2.LE.64 ) THEN - NB = 1 - ELSE - NB = 32 - END IF - END IF - END IF - ELSE IF( C2.EQ.'TR' ) THEN - IF( C3.EQ.'TRI' ) THEN - IF( SNAME ) THEN - NB = 64 - ELSE - NB = 64 - END IF - END IF - ELSE IF( C2.EQ.'LA' ) THEN - IF( C3.EQ.'UUM' ) THEN - IF( SNAME ) THEN - NB = 64 - ELSE - NB = 64 - END IF - END IF - ELSE IF( SNAME .AND. C2.EQ.'ST' ) THEN - IF( C3.EQ.'EBZ' ) THEN - NB = 1 - END IF - END IF - myILAENV = NB - RETURN -* - 200 CONTINUE -* -* ISPEC = 2: minimum block size -* - NBMIN = 2 - IF( C2.EQ.'GE' ) THEN - IF( C3.EQ.'QRF' .OR. C3.EQ.'RQF' .OR. C3.EQ.'LQF' .OR. - $ C3.EQ.'QLF' ) THEN - IF( SNAME ) THEN - NBMIN = 2 - ELSE - NBMIN = 2 - END IF - ELSE IF( C3.EQ.'HRD' ) THEN - IF( SNAME ) THEN - NBMIN = 2 - ELSE - NBMIN = 2 - END IF - ELSE IF( C3.EQ.'BRD' ) THEN - IF( SNAME ) THEN - NBMIN = 2 - ELSE - NBMIN = 2 - END IF - ELSE IF( C3.EQ.'TRI' ) THEN - IF( SNAME ) THEN - NBMIN = 2 - ELSE - NBMIN = 2 - END IF - END IF - ELSE IF( C2.EQ.'SY' ) THEN - IF( C3.EQ.'TRF' ) THEN - IF( SNAME ) THEN - NBMIN = 8 - ELSE - NBMIN = 8 - END IF - ELSE IF( SNAME .AND. C3.EQ.'TRD' ) THEN - NBMIN = 2 - END IF - ELSE IF( CNAME .AND. C2.EQ.'HE' ) THEN - IF( C3.EQ.'TRD' ) THEN - NBMIN = 2 - END IF - ELSE IF( SNAME .AND. C2.EQ.'OR' ) THEN - IF( C3( 1:1 ).EQ.'G' ) THEN - IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. - $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. - $ C4.EQ.'BR' ) THEN - NBMIN = 2 - END IF - ELSE IF( C3( 1:1 ).EQ.'M' ) THEN - IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. - $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. - $ C4.EQ.'BR' ) THEN - NBMIN = 2 - END IF - END IF - ELSE IF( CNAME .AND. C2.EQ.'UN' ) THEN - IF( C3( 1:1 ).EQ.'G' ) THEN - IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. - $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. - $ C4.EQ.'BR' ) THEN - NBMIN = 2 - END IF - ELSE IF( C3( 1:1 ).EQ.'M' ) THEN - IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. - $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. - $ C4.EQ.'BR' ) THEN - NBMIN = 2 - END IF - END IF - END IF - myILAENV = NBMIN - RETURN -* - 300 CONTINUE -* -* ISPEC = 3: crossover point -* - NX = 0 - IF( C2.EQ.'GE' ) THEN - IF( C3.EQ.'QRF' .OR. C3.EQ.'RQF' .OR. C3.EQ.'LQF' .OR. - $ C3.EQ.'QLF' ) THEN - IF( SNAME ) THEN - NX = 128 - ELSE - NX = 128 - END IF - ELSE IF( C3.EQ.'HRD' ) THEN - IF( SNAME ) THEN - NX = 128 - ELSE - NX = 128 - END IF - ELSE IF( C3.EQ.'BRD' ) THEN - IF( SNAME ) THEN - NX = 128 - ELSE - NX = 128 - END IF - END IF - ELSE IF( C2.EQ.'SY' ) THEN - IF( SNAME .AND. C3.EQ.'TRD' ) THEN - NX = 32 - END IF - ELSE IF( CNAME .AND. C2.EQ.'HE' ) THEN - IF( C3.EQ.'TRD' ) THEN - NX = 32 - END IF - ELSE IF( SNAME .AND. C2.EQ.'OR' ) THEN - IF( C3( 1:1 ).EQ.'G' ) THEN - IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. - $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. - $ C4.EQ.'BR' ) THEN - NX = 128 - END IF - END IF - ELSE IF( CNAME .AND. C2.EQ.'UN' ) THEN - IF( C3( 1:1 ).EQ.'G' ) THEN - IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. - $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. - $ C4.EQ.'BR' ) THEN - NX = 128 - END IF - END IF - END IF - myILAENV = NX - RETURN -* - 400 CONTINUE -* -* ISPEC = 4: number of shifts (used by xHSEQR) -* - myILAENV = 6 - RETURN -* - 500 CONTINUE -* -* ISPEC = 5: minimum column dimension (not used) -* - myILAENV = 2 - RETURN -* - 600 CONTINUE -* -* ISPEC = 6: crossover point for SVD (used by xGELSS and xGESVD) -* - myILAENV = INT( REAL( MIN( N1, N2 ) )*1.6E0 ) - RETURN -* - 700 CONTINUE -* -* ISPEC = 7: number of processors (not used) -* - myILAENV = 1 - RETURN -* - 800 CONTINUE -* -* ISPEC = 8: crossover point for multishift (used by xHSEQR) -* - myILAENV = 50 - RETURN -* - 900 CONTINUE -* -* ISPEC = 9: maximum size of the subproblems at the bottom of the -* computation tree in the divide-and-conquer algorithm -* (used by xGELSD and xGESDD) -* - myILAENV = 25 - RETURN -* - 1000 CONTINUE -* -* ISPEC = 10: ieee NaN arithmetic can be trusted not to trap -* -C myILAENV = 0 - myILAENV = 1 - IF(myILAENV.EQ.1 ) THEN - myILAENV = myIEEECK( 0, 0.0, 1.0 ) - END IF - RETURN -* - 1100 CONTINUE -* -* ISPEC = 11: infinity arithmetic can be trusted not to trap -* -C myILAENV = 0 - myILAENV = 1 - IF(myILAENV.EQ.1 ) THEN - myILAENV = myIEEECK( 1, 0.0, 1.0 ) - END IF - RETURN -* -* End of ILAENV -* - END - - LOGICAL FUNCTION myLSAME( CA, CB ) -* -* -- LAPACK auxiliary routine (version 3.0) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* September 30, 1994 -* -* .. Scalar Arguments .. - CHARACTER CA, CB -* .. -* -* Purpose -* ======= -* -* myLSAME returns .TRUE. if CA is the same letter as CB regardless of -* case. -* -* Arguments -* ========= -* -* CA (input) CHARACTER*1 -* CB (input) CHARACTER*1 -* CA and CB specify the single characters to be compared. -* -* ===================================================================== -* -* .. Intrinsic Functions .. - INTRINSIC ICHAR -* .. -* .. Local Scalars .. - INTEGER INTA, INTB, ZCODE -* .. -* .. Executable Statements .. -* -* Test if the characters are equal -* - myLSAME = CA.EQ.CB - IF( myLSAME ) - $ RETURN -* -* Now test for equivalence if both characters are alphabetic. -* - ZCODE = ICHAR( 'Z' ) -* -* Use 'Z' rather than 'A' so that ASCII can be detected on Prime -* machines, on which ICHAR returns a value with bit 8 set. -* ICHAR('A') on Prime machines returns 193 which is the same as -* ICHAR('A') on an EBCDIC machine. -* - INTA = ICHAR( CA ) - INTB = ICHAR( CB ) -* - IF( ZCODE.EQ.90 .OR. ZCODE.EQ.122 ) THEN -* -* ASCII is assumed - ZCODE is the ASCII code of either lower or -* upper case 'Z'. -* - IF( INTA.GE.97 .AND. INTA.LE.122 ) INTA = INTA - 32 - IF( INTB.GE.97 .AND. INTB.LE.122 ) INTB = INTB - 32 -* - ELSE IF( ZCODE.EQ.233 .OR. ZCODE.EQ.169 ) THEN -* -* EBCDIC is assumed - ZCODE is the EBCDIC code of either lower or -* upper case 'Z'. -* - IF( INTA.GE.129 .AND. INTA.LE.137 .OR. - $ INTA.GE.145 .AND. INTA.LE.153 .OR. - $ INTA.GE.162 .AND. INTA.LE.169 ) INTA = INTA + 64 - IF( INTB.GE.129 .AND. INTB.LE.137 .OR. - $ INTB.GE.145 .AND. INTB.LE.153 .OR. - $ INTB.GE.162 .AND. INTB.LE.169 ) INTB = INTB + 64 -* - ELSE IF( ZCODE.EQ.218 .OR. ZCODE.EQ.250 ) THEN -* -* ASCII is assumed, on Prime machines - ZCODE is the ASCII code -* plus 128 of either lower or upper case 'Z'. -* - IF( INTA.GE.225 .AND. INTA.LE.250 ) INTA = INTA - 32 - IF( INTB.GE.225 .AND. INTB.LE.250 ) INTB = INTB - 32 - END IF - myLSAME = INTA.EQ.INTB -* -* RETURN -* -* End of myLSAME -* - END - SUBROUTINE myXERBLA( SRNAME, INFO ) -* -* -- LAPACK auxiliary routine (preliminary version) -- -* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., -* Courant Institute, Argonne National Lab, and Rice University -* February 29, 1992 -* -* .. Scalar Arguments .. - CHARACTER*6 SRNAME - INTEGER INFO -* .. -* -* Purpose -* ======= -* -* myXERBLA is an error handler for the LAPACK routines. -* It is called by an LAPACK routine if an input parameter has an -* invalid value. A message is printed and execution stops. -* -* Installers may consider modifying the STOP statement in order to -* call system-specific exception-handling facilities. -* -* Arguments -* ========= -* -* SRNAME (input) CHARACTER*6 -* The name of the routine which called myXERBLA. -* -* INFO (input) INTEGER -* The position of the invalid parameter in the parameter list -* of the calling routine. -* -* - WRITE( *, FMT = 9999 )SRNAME, INFO -* - STOP -* - 9999 FORMAT( ' ** On entry to ', A6, ' parameter number ', I2, ' had ', - $ 'an illegal value' ) -* -* End of myXERBLA -* - END + double precision function myDASUM(n,dx,incx) +c +c takes the sum of the absolute values. +c jack dongarra, linpack, 3/11/78. +c modified 3/93 to return if incx .le. 0. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision dx(*),dtemp + integer i,incx,m,mp1,n,nincx +c + myDASUM = 0.0d0 + dtemp = 0.0d0 + if( n.le.0 .or. incx.le.0 )return + if(incx.eq.1)go to 20 +c +c code for increment not equal to 1 +c + nincx = n*incx + do 10 i = 1,nincx,incx + dtemp = dtemp + dabs(dx(i)) + 10 continue + myDASUM = dtemp + return +c +c code for increment equal to 1 +c +c +c clean-up loop +c + 20 m = mod(n,6) + if( m .eq. 0 ) go to 40 + do 30 i = 1,m + dtemp = dtemp + dabs(dx(i)) + 30 continue + if( n .lt. 6 ) go to 60 + 40 mp1 = m + 1 + do 50 i = mp1,n,6 + dtemp = dtemp + dabs(dx(i)) + dabs(dx(i + 1)) + dabs(dx(i + 2)) + * + dabs(dx(i + 3)) + dabs(dx(i + 4)) + dabs(dx(i + 5)) + 50 continue + 60 myDASUM = dtemp + return + end + subroutine xDAXPY(n,da,dx,incx,dy,incy) +c +c constant times a vector plus a vector. +c uses unrolled loops for increments equal to one. +c jack dongarra, linpack, 3/11/78. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision dx(*),dy(*),da + integer i,incx,incy,ix,iy,m,mp1,n +c + if(n.le.0)return + if (da .eq. 0.0d0) return + if(incx.eq.1.and.incy.eq.1)go to 20 +c +c code for unequal increments or equal increments +c not equal to 1 +c + ix = 1 + iy = 1 + if(incx.lt.0)ix = (-n+1)*incx + 1 + if(incy.lt.0)iy = (-n+1)*incy + 1 + do 10 i = 1,n + dy(iy) = dy(iy) + da*dx(ix) + ix = ix + incx + iy = iy + incy + 10 continue + return +c +c code for both increments equal to 1 +c +c +c clean-up loop +c + 20 m = mod(n,4) + if( m .eq. 0 ) go to 40 + do 30 i = 1,m + dy(i) = dy(i) + da*dx(i) + 30 continue + if( n .lt. 4 ) return + 40 mp1 = m + 1 + do 50 i = mp1,n,4 + dy(i) = dy(i) + da*dx(i) + dy(i + 1) = dy(i + 1) + da*dx(i + 1) + dy(i + 2) = dy(i + 2) + da*dx(i + 2) + dy(i + 3) = dy(i + 3) + da*dx(i + 3) + 50 continue + return + end + subroutine xDCOPY(n,dx,incx,dy,incy) +c +c copies a vector, x, to a vector, y. +c uses unrolled loops for increments equal to one. +c jack dongarra, linpack, 3/11/78. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision dx(*),dy(*) + integer i,incx,incy,ix,iy,m,mp1,n +c + if(n.le.0)return + if(incx.eq.1.and.incy.eq.1)go to 20 +c +c code for unequal increments or equal increments +c not equal to 1 +c + ix = 1 + iy = 1 + if(incx.lt.0)ix = (-n+1)*incx + 1 + if(incy.lt.0)iy = (-n+1)*incy + 1 + do 10 i = 1,n + dy(iy) = dx(ix) + ix = ix + incx + iy = iy + incy + 10 continue + return +c +c code for both increments equal to 1 +c +c +c clean-up loop +c + 20 m = mod(n,7) + if( m .eq. 0 ) go to 40 + do 30 i = 1,m + dy(i) = dx(i) + 30 continue + if( n .lt. 7 ) return + 40 mp1 = m + 1 + do 50 i = mp1,n,7 + dy(i) = dx(i) + dy(i + 1) = dx(i + 1) + dy(i + 2) = dx(i + 2) + dy(i + 3) = dx(i + 3) + dy(i + 4) = dx(i + 4) + dy(i + 5) = dx(i + 5) + dy(i + 6) = dx(i + 6) + 50 continue + return + end + double precision function myDDOT(n,dx,incx,dy,incy) +c +c forms the dot product of two vectors. +c uses unrolled loops for increments equal to one. +c jack dongarra, linpack, 3/11/78. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision dx(*),dy(*),dtemp + integer i,incx,incy,ix,iy,m,mp1,n +c + myDDOT = 0.0d0 + dtemp = 0.0d0 + if(n.le.0)return + if(incx.eq.1.and.incy.eq.1)go to 20 +c +c code for unequal increments or equal increments +c not equal to 1 +c + ix = 1 + iy = 1 + if(incx.lt.0)ix = (-n+1)*incx + 1 + if(incy.lt.0)iy = (-n+1)*incy + 1 + do 10 i = 1,n + dtemp = dtemp + dx(ix)*dy(iy) + ix = ix + incx + iy = iy + incy + 10 continue + myDDOT = dtemp + return +c +c code for both increments equal to 1 +c +c +c clean-up loop +c + 20 m = mod(n,5) + if( m .eq. 0 ) go to 40 + do 30 i = 1,m + dtemp = dtemp + dx(i)*dy(i) + 30 continue + if( n .lt. 5 ) go to 60 + 40 mp1 = m + 1 + do 50 i = mp1,n,5 + dtemp = dtemp + dx(i)*dy(i) + dx(i + 1)*dy(i + 1) + + * dx(i + 2)*dy(i + 2) + dx(i + 3)*dy(i + 3) + dx(i + 4)*dy(i + 4) + 50 continue + 60 myDDOT = dtemp + return + end + + SUBROUTINE myDGECON( NORM, N, A, LDA, ANORM, RCOND, WORK, IWORK, + $ INFO ) +* +* -- LAPACK routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* February 29, 1992 +* +* .. Scalar Arguments .. + CHARACTER NORM + INTEGER INFO, LDA, N + DOUBLE PRECISION ANORM, RCOND +* .. +* .. Array Arguments .. + INTEGER IWORK( * ) + DOUBLE PRECISION A( LDA, * ), WORK( * ) +* .. +* +* Purpose +* ======= +* +* DGECON estimates the reciprocal of the condition number of a general +* real matrix A, in either the 1-norm or the infinity-norm, using +* the LU factorization computed by DGETRF. +* +* An estimate is obtained for norm(inv(A)), and the reciprocal of the +* condition number is computed as +* RCOND = 1 / ( norm(A) * norm(inv(A)) ). +* +* Arguments +* ========= +* +* NORM (input) CHARACTER*1 +* Specifies whether the 1-norm condition number or the +* infinity-norm condition number is required: +* = '1' or 'O': 1-norm; +* = 'I': Infinity-norm. +* +* N (input) INTEGER +* The order of the matrix A. N >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The factors L and U from the factorization A = P*L*U +* as computed by DGETRF. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,N). +* +* ANORM (input) DOUBLE PRECISION +* If NORM = '1' or 'O', the 1-norm of the original matrix A. +* If NORM = 'I', the infinity-norm of the original matrix A. +* +* RCOND (output) DOUBLE PRECISION +* The reciprocal of the condition number of the matrix A, +* computed as RCOND = 1/(norm(A) * norm(inv(A))). +* +* WORK (workspace) DOUBLE PRECISION array, dimension (4*N) +* +* IWORK (workspace) INTEGER array, dimension (N) +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -i, the i-th argument had an illegal value +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL ONENRM + CHARACTER NORMIN + INTEGER IX, KASE, KASE1 + DOUBLE PRECISION AINVNM, SCALE, SL, SMLNUM, SU +* .. +* .. External Functions .. + LOGICAL myLSAME + INTEGER JDAMAX + DOUBLE PRECISION myDLAMCH + EXTERNAL myLSAME, JDAMAX, myDLAMCH +* .. +* .. External Subroutines .. + EXTERNAL myDLACON, myDLATRS, myDRSCL, myXERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + ONENRM = NORM.EQ.'1' .OR. myLSAME( NORM, 'O' ) + IF( .NOT.ONENRM .AND. .NOT.myLSAME( NORM, 'I' ) ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -4 + ELSE IF( ANORM.LT.ZERO ) THEN + INFO = -5 + END IF + IF( INFO.NE.0 ) THEN + CALL myXERBLA( 'DGECON', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + RCOND = ZERO + IF( N.EQ.0 ) THEN + RCOND = ONE + RETURN + ELSE IF( ANORM.EQ.ZERO ) THEN + RETURN + END IF +* + SMLNUM = myDLAMCH( 'Safe minimum' ) +* +* Estimate the norm of inv(A). +* + AINVNM = ZERO + NORMIN = 'N' + IF( ONENRM ) THEN + KASE1 = 1 + ELSE + KASE1 = 2 + END IF + KASE = 0 + 10 CONTINUE + CALL myDLACON( N, WORK( N+1 ), WORK, IWORK, AINVNM, KASE ) + IF( KASE.NE.0 ) THEN + IF( KASE.EQ.KASE1 ) THEN +* +* Multiply by inv(L). +* + CALL myDLATRS( 'Lower', 'No transpose', 'Unit', NORMIN,N,A, + $ LDA, WORK, SL, WORK( 2*N+1 ), INFO ) +* +* Multiply by inv(U). +* + CALL myDLATRS( 'Upper', 'No transpose', 'Non-unit',NORMIN,N, + $ A, LDA, WORK, SU, WORK( 3*N+1 ), INFO ) + ELSE +* +* Multiply by inv(U'). +* + CALL myDLATRS( 'Upper', 'Transpose', 'Non-unit',NORMIN,N,A, + $ LDA, WORK, SU, WORK( 3*N+1 ), INFO ) +* +* Multiply by inv(L'). +* + CALL myDLATRS( 'Lower', 'Transpose', 'Unit', NORMIN, N, A, + $ LDA, WORK, SL, WORK( 2*N+1 ), INFO ) + END IF +* +* Divide X by 1/(SL*SU) if doing so will not cause overflow. +* + SCALE = SL*SU + NORMIN = 'Y' + IF( SCALE.NE.ONE ) THEN + IX = JDAMAX( N, WORK, 1 ) + IF( SCALE.LT.ABS( WORK( IX ) )*SMLNUM .OR. SCALE.EQ.ZERO ) + $ GO TO 20 + CALL myDRSCL( N, SCALE, WORK, 1 ) + END IF + GO TO 10 + END IF +* +* Compute the estimate of the reciprocal condition number. +* + IF( AINVNM.NE.ZERO ) + $ RCOND = ( ONE / AINVNM ) / ANORM +* + 20 CONTINUE + RETURN +* +* End of DGECON +* + END + SUBROUTINE myDGEEQU( M, N, A, LDA, R, C, ROWCND, COLCND, AMAX, + $ INFO ) +* +* -- LAPACK routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* March 31, 1993 +* +* .. Scalar Arguments .. + INTEGER INFO, LDA, M, N + DOUBLE PRECISION AMAX, COLCND, ROWCND +* .. +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), C( * ), R( * ) +* .. +* +* Purpose +* ======= +* +* DGEEQU computes row and column scalings intended to equilibrate an +* M-by-N matrix A and reduce its condition number. R returns the row +* scale factors and C the column scale factors, chosen to try to make +* the largest element in each row and column of the matrix B with +* elements B(i,j)=R(i)*A(i,j)*C(j) have absolute value 1. +* +* R(i) and C(j) are restricted to be between SMLNUM = smallest safe +* number and BIGNUM = largest safe number. Use of these scaling +* factors is not guaranteed to reduce the condition number of A but +* works well in practice. +* +* Arguments +* ========= +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The M-by-N matrix whose equilibration factors are +* to be computed. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,M). +* +* R (output) DOUBLE PRECISION array, dimension (M) +* If INFO = 0 or INFO > M, R contains the row scale factors +* for A. +* +* C (output) DOUBLE PRECISION array, dimension (N) +* If INFO = 0, C contains the column scale factors for A. +* +* ROWCND (output) DOUBLE PRECISION +* If INFO = 0 or INFO > M, ROWCND contains the ratio of the +* smallest R(i) to the largest R(i). If ROWCND >= 0.1 and +* AMAX is neither too large nor too small, it is not worth +* scaling by R. +* +* COLCND (output) DOUBLE PRECISION +* If INFO = 0, COLCND contains the ratio of the smallest +* C(i) to the largest C(i). If COLCND >= 0.1, it is not +* worth scaling by C. +* +* AMAX (output) DOUBLE PRECISION +* Absolute value of largest matrix element. If AMAX is very +* close to overflow or very close to underflow, the matrix +* should be scaled. +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -i, the i-th argument had an illegal value +* > 0: if INFO = i, and i is +* <= M: the i-th row of A is exactly zero +* > M: the (i-M)-th column of A is exactly zero +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER I, J + DOUBLE PRECISION BIGNUM, RCMAX, RCMIN, SMLNUM +* .. +* .. External Functions .. + DOUBLE PRECISION myDLAMCH + EXTERNAL myDLAMCH +* .. +* .. External Subroutines .. + EXTERNAL myXERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX, MIN +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + IF( M.LT.0 ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( LDA.LT.MAX( 1, M ) ) THEN + INFO = -4 + END IF + IF( INFO.NE.0 ) THEN + CALL myXERBLA( 'DGEEQU', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( M.EQ.0 .OR. N.EQ.0 ) THEN + ROWCND = ONE + COLCND = ONE + AMAX = ZERO + RETURN + END IF +* +* Get machine constants. +* + SMLNUM = myDLAMCH( 'S' ) + BIGNUM = ONE / SMLNUM +* +* Compute row scale factors. +* + DO 10 I = 1, M + R( I ) = ZERO + 10 CONTINUE +* +* Find the maximum element in each row. +* + DO 30 J = 1, N + DO 20 I = 1, M + R( I ) = MAX( R( I ), ABS( A( I, J ) ) ) + 20 CONTINUE + 30 CONTINUE +* +* Find the maximum and minimum scale factors. +* + RCMIN = BIGNUM + RCMAX = ZERO + DO 40 I = 1, M + RCMAX = MAX( RCMAX, R( I ) ) + RCMIN = MIN( RCMIN, R( I ) ) + 40 CONTINUE + AMAX = RCMAX +* + IF( RCMIN.EQ.ZERO ) THEN +* +* Find the first zero scale factor and return an error code. +* + DO 50 I = 1, M + IF( R( I ).EQ.ZERO ) THEN + INFO = I + RETURN + END IF + 50 CONTINUE + ELSE +* +* Invert the scale factors. +* + DO 60 I = 1, M + R( I ) = ONE / MIN( MAX( R( I ), SMLNUM ), BIGNUM ) + 60 CONTINUE +* +* Compute ROWCND = min(R(I)) / max(R(I)) +* + ROWCND = MAX( RCMIN, SMLNUM ) / MIN( RCMAX, BIGNUM ) + END IF +* +* Compute column scale factors +* + DO 70 J = 1, N + C( J ) = ZERO + 70 CONTINUE +* +* Find the maximum element in each column, +* assuming the row scaling computed above. +* + DO 90 J = 1, N + DO 80 I = 1, M + C( J ) = MAX( C( J ), ABS( A( I, J ) )*R( I ) ) + 80 CONTINUE + 90 CONTINUE +* +* Find the maximum and minimum scale factors. +* + RCMIN = BIGNUM + RCMAX = ZERO + DO 100 J = 1, N + RCMIN = MIN( RCMIN, C( J ) ) + RCMAX = MAX( RCMAX, C( J ) ) + 100 CONTINUE +* + IF( RCMIN.EQ.ZERO ) THEN +* +* Find the first zero scale factor and return an error code. +* + DO 110 J = 1, N + IF( C( J ).EQ.ZERO ) THEN + INFO = M + J + RETURN + END IF + 110 CONTINUE + ELSE +* +* Invert the scale factors. +* + DO 120 J = 1, N + C( J ) = ONE / MIN( MAX( C( J ), SMLNUM ), BIGNUM ) + 120 CONTINUE +* +* Compute COLCND = min(C(J)) / max(C(J)) +* + COLCND = MAX( RCMIN, SMLNUM ) / MIN( RCMAX, BIGNUM ) + END IF +* + RETURN +* +* End of DGEEQU +* + END + SUBROUTINE myDGEMM (TRANSA,TRANSB,M,N,K,ALPHA,A,LDA,B,LDB, + $ BETA,C,LDC) +* .. Scalar Arguments .. + CHARACTER*1 TRANSA, TRANSB + INTEGER M, N, K, LDA, LDB, LDC + DOUBLE PRECISION ALPHA, BETA +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), B( LDB, * ), C( LDC, * ) +* .. +* +* Purpose +* ======= +* +* myDGEMM performs one of the matrix-matrix operations +* +* C := alpha*op( A )*op( B ) + beta*C, +* +* where op( X ) is one of +* +* op( X ) = X or op( X ) = X', +* +* alpha and beta are scalars, and A, B and C are matrices, with op( A ) +* an m by k matrix, op( B ) a k by n matrix and C an m by n matrix. +* +* Parameters +* ========== +* +* TRANSA - CHARACTER*1. +* On entry, TRANSA specifies the form of op( A ) to be used in +* the matrix multiplication as follows: +* +* TRANSA = 'N' or 'n', op( A ) = A. +* +* TRANSA = 'T' or 't', op( A ) = A'. +* +* TRANSA = 'C' or 'c', op( A ) = A'. +* +* Unchanged on exit. +* +* TRANSB - CHARACTER*1. +* On entry, TRANSB specifies the form of op( B ) to be used in +* the matrix multiplication as follows: +* +* TRANSB = 'N' or 'n', op( B ) = B. +* +* TRANSB = 'T' or 't', op( B ) = B'. +* +* TRANSB = 'C' or 'c', op( B ) = B'. +* +* Unchanged on exit. +* +* M - INTEGER. +* On entry, M specifies the number of rows of the matrix +* op( A ) and of the matrix C. M must be at least zero. +* Unchanged on exit. +* +* N - INTEGER. +* On entry, N specifies the number of columns of the matrix +* op( B ) and the number of columns of the matrix C. N must be +* at least zero. +* Unchanged on exit. +* +* K - INTEGER. +* On entry, K specifies the number of columns of the matrix +* op( A ) and the number of rows of the matrix op( B ). K must +* be at least zero. +* Unchanged on exit. +* +* ALPHA - DOUBLE PRECISION. +* On entry, ALPHA specifies the scalar alpha. +* Unchanged on exit. +* +* A - DOUBLE PRECISION array of DIMENSION ( LDA, ka ), where ka is +* k when TRANSA = 'N' or 'n', and is m otherwise. +* Before entry with TRANSA = 'N' or 'n', the leading m by k +* part of the array A must contain the matrix A, otherwise +* the leading k by m part of the array A must contain the +* matrix A. +* Unchanged on exit. +* +* LDA - INTEGER. +* On entry, LDA specifies the first dimension of A as declared +* in the calling (sub) program. When TRANSA = 'N' or 'n' then +* LDA must be at least max( 1, m ), otherwise LDA must be at +* least max( 1, k ). +* Unchanged on exit. +* +* B - DOUBLE PRECISION array of DIMENSION ( LDB, kb ), where kb is +* n when TRANSB = 'N' or 'n', and is k otherwise. +* Before entry with TRANSB = 'N' or 'n', the leading k by n +* part of the array B must contain the matrix B, otherwise +* the leading n by k part of the array B must contain the +* matrix B. +* Unchanged on exit. +* +* LDB - INTEGER. +* On entry, LDB specifies the first dimension of B as declared +* in the calling (sub) program. When TRANSB = 'N' or 'n' then +* LDB must be at least max( 1, k ), otherwise LDB must be at +* least max( 1, n ). +* Unchanged on exit. +* +* BETA - DOUBLE PRECISION. +* On entry, BETA specifies the scalar beta. When BETA is +* supplied as zero then C need not be set on input. +* Unchanged on exit. +* +* C - DOUBLE PRECISION array of DIMENSION ( LDC, n ). +* Before entry, the leading m by n part of the array C must +* contain the matrix C, except when beta is zero, in which +* case C need not be set on entry. +* On exit, the array C is overwritten by the m by n matrix +* ( alpha*op( A )*op( B ) + beta*C ). +* +* LDC - INTEGER. +* On entry, LDC specifies the first dimension of C as declared +* in the calling (sub) program. LDC must be at least +* max( 1, m ). +* Unchanged on exit. +* +* +* Level 3 Blas routine. +* +* -- Written on 8-February-1989. +* Jack Dongarra, Argonne National Laboratory. +* Iain Duff, AERE Harwell. +* Jeremy Du Croz, Numerical Algorithms Group Ltd. +* Sven Hammarling, Numerical Algorithms Group Ltd. +* +* +* .. External Functions .. + LOGICAL myLSAME + EXTERNAL myLSAME +* .. External Subroutines .. + EXTERNAL myXERBLA +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. Local Scalars .. + LOGICAL NOTA, NOTB + INTEGER I, INFO, J, L, NCOLA, NROWA, NROWB + DOUBLE PRECISION TEMP +* .. Parameters .. + DOUBLE PRECISION ONE , ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Executable Statements .. +* +* Set NOTA and NOTB as true if A and B respectively are not +* transposed and set NROWA, NCOLA and NROWB as the number of rows +* and columns of A and the number of rows of B respectively. +* + NOTA = myLSAME( TRANSA, 'N' ) + NOTB = myLSAME( TRANSB, 'N' ) + IF( NOTA )THEN + NROWA = M + NCOLA = K + ELSE + NROWA = K + NCOLA = M + END IF + IF( NOTB )THEN + NROWB = K + ELSE + NROWB = N + END IF +* +* Test the input parameters. +* + INFO = 0 + IF( ( .NOT.NOTA ).AND. + $ ( .NOT.myLSAME( TRANSA, 'C' ) ).AND. + $ ( .NOT.myLSAME( TRANSA, 'T' ) ) )THEN + INFO = 1 + ELSE IF( ( .NOT.NOTB ).AND. + $ ( .NOT.myLSAME( TRANSB, 'C' ) ).AND. + $ ( .NOT.myLSAME( TRANSB, 'T' ) ) )THEN + INFO = 2 + ELSE IF( M .LT.0 )THEN + INFO = 3 + ELSE IF( N .LT.0 )THEN + INFO = 4 + ELSE IF( K .LT.0 )THEN + INFO = 5 + ELSE IF( LDA.LT.MAX( 1, NROWA ) )THEN + INFO = 8 + ELSE IF( LDB.LT.MAX( 1, NROWB ) )THEN + INFO = 10 + ELSE IF( LDC.LT.MAX( 1, M ) )THEN + INFO = 13 + END IF + IF( INFO.NE.0 )THEN + CALL myXERBLA( 'DGEMM ', INFO ) + RETURN + END IF +* +* Quick return if possible. +* + IF( ( M.EQ.0 ).OR.( N.EQ.0 ).OR. + $ ( ( ( ALPHA.EQ.ZERO ).OR.( K.EQ.0 ) ).AND.( BETA.EQ.ONE ) ) ) + $ RETURN +* +* And if alpha.eq.zero. +* + IF( ALPHA.EQ.ZERO )THEN + IF( BETA.EQ.ZERO )THEN + DO 20, J = 1, N + DO 10, I = 1, M + C( I, J ) = ZERO + 10 CONTINUE + 20 CONTINUE + ELSE + DO 40, J = 1, N + DO 30, I = 1, M + C( I, J ) = BETA*C( I, J ) + 30 CONTINUE + 40 CONTINUE + END IF + RETURN + END IF +* +* Start the operations. +* + IF( NOTB )THEN + IF( NOTA )THEN +* +* Form C := alpha*A*B + beta*C. +* + DO 90, J = 1, N + IF( BETA.EQ.ZERO )THEN + DO 50, I = 1, M + C( I, J ) = ZERO + 50 CONTINUE + ELSE IF( BETA.NE.ONE )THEN + DO 60, I = 1, M + C( I, J ) = BETA*C( I, J ) + 60 CONTINUE + END IF + DO 80, L = 1, K + IF( B( L, J ).NE.ZERO )THEN + TEMP = ALPHA*B( L, J ) + DO 70, I = 1, M + C( I, J ) = C( I, J ) + TEMP*A( I, L ) + 70 CONTINUE + END IF + 80 CONTINUE + 90 CONTINUE + ELSE +* +* Form C := alpha*A'*B + beta*C +* + DO 120, J = 1, N + DO 110, I = 1, M + TEMP = ZERO + DO 100, L = 1, K + TEMP = TEMP + A( L, I )*B( L, J ) + 100 CONTINUE + IF( BETA.EQ.ZERO )THEN + C( I, J ) = ALPHA*TEMP + ELSE + C( I, J ) = ALPHA*TEMP + BETA*C( I, J ) + END IF + 110 CONTINUE + 120 CONTINUE + END IF + ELSE + IF( NOTA )THEN +* +* Form C := alpha*A*B' + beta*C +* + DO 170, J = 1, N + IF( BETA.EQ.ZERO )THEN + DO 130, I = 1, M + C( I, J ) = ZERO + 130 CONTINUE + ELSE IF( BETA.NE.ONE )THEN + DO 140, I = 1, M + C( I, J ) = BETA*C( I, J ) + 140 CONTINUE + END IF + DO 160, L = 1, K + IF( B( J, L ).NE.ZERO )THEN + TEMP = ALPHA*B( J, L ) + DO 150, I = 1, M + C( I, J ) = C( I, J ) + TEMP*A( I, L ) + 150 CONTINUE + END IF + 160 CONTINUE + 170 CONTINUE + ELSE +* +* Form C := alpha*A'*B' + beta*C +* + DO 200, J = 1, N + DO 190, I = 1, M + TEMP = ZERO + DO 180, L = 1, K + TEMP = TEMP + A( L, I )*B( J, L ) + 180 CONTINUE + IF( BETA.EQ.ZERO )THEN + C( I, J ) = ALPHA*TEMP + ELSE + C( I, J ) = ALPHA*TEMP + BETA*C( I, J ) + END IF + 190 CONTINUE + 200 CONTINUE + END IF + END IF +* + RETURN +* +* End of myDGEMM . +* + END + SUBROUTINE myDGEMV(TRANS,M,N,ALPHA,A,LDA,X,INCX, + $ BETA,Y,INCY) +* .. Scalar Arguments .. + DOUBLE PRECISION ALPHA, BETA + INTEGER INCX, INCY, LDA, M, N + CHARACTER*1 TRANS +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), X( * ), Y( * ) +* .. +* +* Purpose +* ======= +* +* DGEMV performs one of the matrix-vector operations +* +* y := alpha*A*x + beta*y, or y := alpha*A'*x + beta*y, +* +* where alpha and beta are scalars, x and y are vectors and A is an +* m by n matrix. +* +* Parameters +* ========== +* +* TRANS - CHARACTER*1. +* On entry, TRANS specifies the operation to be performed as +* follows: +* +* TRANS = 'N' or 'n' y := alpha*A*x + beta*y. +* +* TRANS = 'T' or 't' y := alpha*A'*x + beta*y. +* +* TRANS = 'C' or 'c' y := alpha*A'*x + beta*y. +* +* Unchanged on exit. +* +* M - INTEGER. +* On entry, M specifies the number of rows of the matrix A. +* M must be at least zero. +* Unchanged on exit. +* +* N - INTEGER. +* On entry, N specifies the number of columns of the matrix A. +* N must be at least zero. +* Unchanged on exit. +* +* ALPHA - DOUBLE PRECISION. +* On entry, ALPHA specifies the scalar alpha. +* Unchanged on exit. +* +* A - DOUBLE PRECISION array of DIMENSION ( LDA, n ). +* Before entry, the leading m by n part of the array A must +* contain the matrix of coefficients. +* Unchanged on exit. +* +* LDA - INTEGER. +* On entry, LDA specifies the first dimension of A as declared +* in the calling (sub) program. LDA must be at least +* max( 1, m ). +* Unchanged on exit. +* +* X - DOUBLE PRECISION array of DIMENSION at least +* ( 1 + ( n - 1 )*abs( INCX ) ) when TRANS = 'N' or 'n' +* and at least +* ( 1 + ( m - 1 )*abs( INCX ) ) otherwise. +* Before entry, the incremented array X must contain the +* vector x. +* Unchanged on exit. +* +* INCX - INTEGER. +* On entry, INCX specifies the increment for the elements of +* X. INCX must not be zero. +* Unchanged on exit. +* +* BETA - DOUBLE PRECISION. +* On entry, BETA specifies the scalar beta. When BETA is +* supplied as zero then Y need not be set on input. +* Unchanged on exit. +* +* Y - DOUBLE PRECISION array of DIMENSION at least +* ( 1 + ( m - 1 )*abs( INCY ) ) when TRANS = 'N' or 'n' +* and at least +* ( 1 + ( n - 1 )*abs( INCY ) ) otherwise. +* Before entry with BETA non-zero, the incremented array Y +* must contain the vector y. On exit, Y is overwritten by the +* updated vector y. +* +* INCY - INTEGER. +* On entry, INCY specifies the increment for the elements of +* Y. INCY must not be zero. +* Unchanged on exit. +* +* +* Level 2 Blas routine. +* +* -- Written on 22-October-1986. +* Jack Dongarra, Argonne National Lab. +* Jeremy Du Croz, Nag Central Office. +* Sven Hammarling, Nag Central Office. +* Richard Hanson, Sandia National Labs. +* +* +* .. Parameters .. + DOUBLE PRECISION ONE , ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. Local Scalars .. + DOUBLE PRECISION TEMP + INTEGER I, INFO, IX, IY, J, JX, JY, KX, KY, LENX, LENY +* .. External Functions .. + LOGICAL myLSAME + EXTERNAL myLSAME +* .. External Subroutines .. + EXTERNAL myXERBLA +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + IF ( .NOT.myLSAME( TRANS, 'N' ).AND. + $ .NOT.myLSAME( TRANS, 'T' ).AND. + $ .NOT.myLSAME( TRANS, 'C' ) )THEN + INFO = 1 + ELSE IF( M.LT.0 )THEN + INFO = 2 + ELSE IF( N.LT.0 )THEN + INFO = 3 + ELSE IF( LDA.LT.MAX( 1, M ) )THEN + INFO = 6 + ELSE IF( INCX.EQ.0 )THEN + INFO = 8 + ELSE IF( INCY.EQ.0 )THEN + INFO = 11 + END IF + IF( INFO.NE.0 )THEN + CALL myXERBLA( 'DGEMV ', INFO ) + RETURN + END IF +* +* Quick return if possible. +* + IF( ( M.EQ.0 ).OR.( N.EQ.0 ).OR. + $ ( ( ALPHA.EQ.ZERO ).AND.( BETA.EQ.ONE ) ) ) + $ RETURN +* +* Set LENX and LENY, the lengths of the vectors x and y, and set +* up the start points in X and Y. +* + IF( myLSAME( TRANS, 'N' ) )THEN + LENX = N + LENY = M + ELSE + LENX = M + LENY = N + END IF + IF( INCX.GT.0 )THEN + KX = 1 + ELSE + KX = 1 - ( LENX - 1 )*INCX + END IF + IF( INCY.GT.0 )THEN + KY = 1 + ELSE + KY = 1 - ( LENY - 1 )*INCY + END IF +* +* Start the operations. In this version the elements of A are +* accessed sequentially with one pass through A. +* +* First form y := beta*y. +* + IF( BETA.NE.ONE )THEN + IF( INCY.EQ.1 )THEN + IF( BETA.EQ.ZERO )THEN + DO 10, I = 1, LENY + Y( I ) = ZERO + 10 CONTINUE + ELSE + DO 20, I = 1, LENY + Y( I ) = BETA*Y( I ) + 20 CONTINUE + END IF + ELSE + IY = KY + IF( BETA.EQ.ZERO )THEN + DO 30, I = 1, LENY + Y( IY ) = ZERO + IY = IY + INCY + 30 CONTINUE + ELSE + DO 40, I = 1, LENY + Y( IY ) = BETA*Y( IY ) + IY = IY + INCY + 40 CONTINUE + END IF + END IF + END IF + IF( ALPHA.EQ.ZERO ) + $ RETURN + IF( myLSAME( TRANS, 'N' ) )THEN +* +* Form y := alpha*A*x + y. +* + JX = KX + IF( INCY.EQ.1 )THEN + DO 60, J = 1, N + IF( X( JX ).NE.ZERO )THEN + TEMP = ALPHA*X( JX ) + DO 50, I = 1, M + Y( I ) = Y( I ) + TEMP*A( I, J ) + 50 CONTINUE + END IF + JX = JX + INCX + 60 CONTINUE + ELSE + DO 80, J = 1, N + IF( X( JX ).NE.ZERO )THEN + TEMP = ALPHA*X( JX ) + IY = KY + DO 70, I = 1, M + Y( IY ) = Y( IY ) + TEMP*A( I, J ) + IY = IY + INCY + 70 CONTINUE + END IF + JX = JX + INCX + 80 CONTINUE + END IF + ELSE +* +* Form y := alpha*A'*x + y. +* + JY = KY + IF( INCX.EQ.1 )THEN + DO 100, J = 1, N + TEMP = ZERO + DO 90, I = 1, M + TEMP = TEMP + A( I, J )*X( I ) + 90 CONTINUE + Y( JY ) = Y( JY ) + ALPHA*TEMP + JY = JY + INCY + 100 CONTINUE + ELSE + DO 120, J = 1, N + TEMP = ZERO + IX = KX + DO 110, I = 1, M + TEMP = TEMP + A( I, J )*X( IX ) + IX = IX + INCX + 110 CONTINUE + Y( JY ) = Y( JY ) + ALPHA*TEMP + JY = JY + INCY + 120 CONTINUE + END IF + END IF +* + RETURN +* +* End of DGEMV . +* + END + SUBROUTINE myDGER( M, N, ALPHA, X, INCX, Y, INCY, A, LDA ) +* .. Scalar Arguments .. + DOUBLE PRECISION ALPHA + INTEGER INCX, INCY, LDA, M, N +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), X( * ), Y( * ) +* .. +* +* Purpose +* ======= +* +* DGER performs the rank 1 operation +* +* A := alpha*x*y' + A, +* +* where alpha is a scalar, x is an m element vector, y is an n element +* vector and A is an m by n matrix. +* +* Parameters +* ========== +* +* M - INTEGER. +* On entry, M specifies the number of rows of the matrix A. +* M must be at least zero. +* Unchanged on exit. +* +* N - INTEGER. +* On entry, N specifies the number of columns of the matrix A. +* N must be at least zero. +* Unchanged on exit. +* +* ALPHA - DOUBLE PRECISION. +* On entry, ALPHA specifies the scalar alpha. +* Unchanged on exit. +* +* X - DOUBLE PRECISION array of dimension at least +* ( 1 + ( m - 1 )*abs( INCX ) ). +* Before entry, the incremented array X must contain the m +* element vector x. +* Unchanged on exit. +* +* INCX - INTEGER. +* On entry, INCX specifies the increment for the elements of +* X. INCX must not be zero. +* Unchanged on exit. +* +* Y - DOUBLE PRECISION array of dimension at least +* ( 1 + ( n - 1 )*abs( INCY ) ). +* Before entry, the incremented array Y must contain the n +* element vector y. +* Unchanged on exit. +* +* INCY - INTEGER. +* On entry, INCY specifies the increment for the elements of +* Y. INCY must not be zero. +* Unchanged on exit. +* +* A - DOUBLE PRECISION array of DIMENSION ( LDA, n ). +* Before entry, the leading m by n part of the array A must +* contain the matrix of coefficients. On exit, A is +* overwritten by the updated matrix. +* +* LDA - INTEGER. +* On entry, LDA specifies the first dimension of A as declared +* in the calling (sub) program. LDA must be at least +* max( 1, m ). +* Unchanged on exit. +* +* +* Level 2 Blas routine. +* +* -- Written on 22-October-1986. +* Jack Dongarra, Argonne National Lab. +* Jeremy Du Croz, Nag Central Office. +* Sven Hammarling, Nag Central Office. +* Richard Hanson, Sandia National Labs. +* +* +* .. Parameters .. + DOUBLE PRECISION ZERO + PARAMETER ( ZERO = 0.0D+0 ) +* .. Local Scalars .. + DOUBLE PRECISION TEMP + INTEGER I, INFO, IX, J, JY, KX +* .. External Subroutines .. + EXTERNAL myXERBLA +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + IF ( M.LT.0 )THEN + INFO = 1 + ELSE IF( N.LT.0 )THEN + INFO = 2 + ELSE IF( INCX.EQ.0 )THEN + INFO = 5 + ELSE IF( INCY.EQ.0 )THEN + INFO = 7 + ELSE IF( LDA.LT.MAX( 1, M ) )THEN + INFO = 9 + END IF + IF( INFO.NE.0 )THEN + CALL myXERBLA( 'DGER ', INFO ) + RETURN + END IF +* +* Quick return if possible. +* + IF( ( M.EQ.0 ).OR.( N.EQ.0 ).OR.( ALPHA.EQ.ZERO ) ) + $ RETURN +* +* Start the operations. In this version the elements of A are +* accessed sequentially with one pass through A. +* + IF( INCY.GT.0 )THEN + JY = 1 + ELSE + JY = 1 - ( N - 1 )*INCY + END IF + IF( INCX.EQ.1 )THEN + DO 20, J = 1, N + IF( Y( JY ).NE.ZERO )THEN + TEMP = ALPHA*Y( JY ) + DO 10, I = 1, M + A( I, J ) = A( I, J ) + X( I )*TEMP + 10 CONTINUE + END IF + JY = JY + INCY + 20 CONTINUE + ELSE + IF( INCX.GT.0 )THEN + KX = 1 + ELSE + KX = 1 - ( M - 1 )*INCX + END IF + DO 40, J = 1, N + IF( Y( JY ).NE.ZERO )THEN + TEMP = ALPHA*Y( JY ) + IX = KX + DO 30, I = 1, M + A( I, J ) = A( I, J ) + X( IX )*TEMP + IX = IX + INCX + 30 CONTINUE + END IF + JY = JY + INCY + 40 CONTINUE + END IF +* + RETURN +* +* End of DGER . +* + END + SUBROUTINE myDGERFS(TRANS,N,NRHS,A,LDA,AF,LDAF,IPIV,B,LDB, + $ X, LDX, FERR, BERR, WORK, IWORK, INFO ) +* +* -- LAPACK routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* September 30, 1994 +* +* .. Scalar Arguments .. + CHARACTER TRANS + INTEGER INFO, LDA, LDAF, LDB, LDX, N, NRHS +* .. +* .. Array Arguments .. + INTEGER IPIV( * ), IWORK( * ) + DOUBLE PRECISION A( LDA, * ), AF( LDAF, * ), B( LDB, * ), + $ BERR( * ), FERR( * ), WORK( * ), X( LDX, * ) +* .. +* +* Purpose +* ======= +* +* DGERFS improves the computed solution to a system of linear +* equations and provides error bounds and backward error estimates for +* the solution. +* +* Arguments +* ========= +* +* TRANS (input) CHARACTER*1 +* Specifies the form of the system of equations: +* = 'N': A * X = B (No transpose) +* = 'T': A**T * X = B (Transpose) +* = 'C': A**H * X = B (Conjugate transpose = Transpose) +* +* N (input) INTEGER +* The order of the matrix A. N >= 0. +* +* NRHS (input) INTEGER +* The number of right hand sides, i.e., the number of columns +* of the matrices B and X. NRHS >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The original N-by-N matrix A. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,N). +* +* AF (input) DOUBLE PRECISION array, dimension (LDAF,N) +* The factors L and U from the factorization A = P*L*U +* as computed by DGETRF. +* +* LDAF (input) INTEGER +* The leading dimension of the array AF. LDAF >= max(1,N). +* +* IPIV (input) INTEGER array, dimension (N) +* The pivot indices from DGETRF; for 1<=i<=N, row i of the +* matrix was interchanged with row IPIV(i). +* +* B (input) DOUBLE PRECISION array, dimension (LDB,NRHS) +* The right hand side matrix B. +* +* LDB (input) INTEGER +* The leading dimension of the array B. LDB >= max(1,N). +* +* X (input/output) DOUBLE PRECISION array, dimension (LDX,NRHS) +* On entry, the solution matrix X, as computed by DGETRS. +* On exit, the improved solution matrix X. +* +* LDX (input) INTEGER +* The leading dimension of the array X. LDX >= max(1,N). +* +* FERR (output) DOUBLE PRECISION array, dimension (NRHS) +* The estimated forward error bound for each solution vector +* X(j) (the j-th column of the solution matrix X). +* If XTRUE is the true solution corresponding to X(j), FERR(j) +* is an estimated upper bound for the magnitude of the largest +* element in (X(j) - XTRUE) divided by the magnitude of the +* largest element in X(j). The estimate is as reliable as +* the estimate for RCOND, and is almost always a slight +* overestimate of the true error. +* +* BERR (output) DOUBLE PRECISION array, dimension (NRHS) +* The componentwise relative backward error of each solution +* vector X(j) (i.e., the smallest relative change in +* any element of A or B that makes X(j) an exact solution). +* +* WORK (workspace) DOUBLE PRECISION array, dimension (3*N) +* +* IWORK (workspace) INTEGER array, dimension (N) +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -i, the i-th argument had an illegal value +* +* Internal Parameters +* =================== +* +* ITMAX is the maximum number of steps of iterative refinement. +* +* ===================================================================== +* +* .. Parameters .. + INTEGER ITMAX + PARAMETER ( ITMAX = 5 ) + DOUBLE PRECISION ZERO + PARAMETER ( ZERO = 0.0D+0 ) + DOUBLE PRECISION ONE + PARAMETER ( ONE = 1.0D+0 ) + DOUBLE PRECISION TWO + PARAMETER ( TWO = 2.0D+0 ) + DOUBLE PRECISION THREE + PARAMETER ( THREE = 3.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL NOTRAN + CHARACTER TRANST + INTEGER COUNT, I, J, K, KASE, NZ + DOUBLE PRECISION EPS, LSTRES, S, SAFE1, SAFE2, SAFMIN, XK +* .. +* .. External Subroutines .. + EXTERNAL xDAXPY, xDCOPY, myDGEMV, myDGETRS, myDLACON, + $ myXERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX +* .. +* .. External Functions .. + LOGICAL myLSAME + DOUBLE PRECISION myDLAMCH + EXTERNAL myLSAME, myDLAMCH +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + NOTRAN = myLSAME( TRANS, 'N' ) + IF( .NOT.NOTRAN .AND. .NOT.myLSAME( TRANS, 'T' ) .AND. .NOT. + $ myLSAME( TRANS, 'C' ) ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( NRHS.LT.0 ) THEN + INFO = -3 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -5 + ELSE IF( LDAF.LT.MAX( 1, N ) ) THEN + INFO = -7 + ELSE IF( LDB.LT.MAX( 1, N ) ) THEN + INFO = -10 + ELSE IF( LDX.LT.MAX( 1, N ) ) THEN + INFO = -12 + END IF + IF( INFO.NE.0 ) THEN + CALL myXERBLA( 'myDGERFS', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( N.EQ.0 .OR. NRHS.EQ.0 ) THEN + DO 10 J = 1, NRHS + FERR( J ) = ZERO + BERR( J ) = ZERO + 10 CONTINUE + RETURN + END IF +* + IF( NOTRAN ) THEN + TRANST = 'T' + ELSE + TRANST = 'N' + END IF +* +* NZ = maximum number of nonzero elements in each row of A, plus 1 +* + NZ = N + 1 + EPS = myDLAMCH( 'Epsilon' ) + SAFMIN = myDLAMCH( 'Safe minimum' ) + SAFE1 = NZ*SAFMIN + SAFE2 = SAFE1 / EPS +* +* Do for each right hand side +* + DO 140 J = 1, NRHS +* + COUNT = 1 + LSTRES = THREE + 20 CONTINUE +* +* Loop until stopping criterion is satisfied. +* +* Compute residual R = B - op(A) * X, +* where op(A) = A, A**T, or A**H, depending on TRANS. +* + CALL xDCOPY( N, B( 1, J ), 1, WORK( N+1 ), 1 ) + CALL myDGEMV( TRANS, N, N, -ONE, A, LDA, X( 1, J ), 1, ONE, + $ WORK( N+1 ), 1 ) +* +* Compute componentwise relative backward error from formula +* +* max(i) ( abs(R(i)) / ( abs(op(A))*abs(X) + abs(B) )(i) ) +* +* where abs(Z) is the componentwise absolute value of the matrix +* or vector Z. If the i-th component of the denominator is less +* than SAFE2, then SAFE1 is added to the i-th components of the +* numerator and denominator before dividing. +* + DO 30 I = 1, N + WORK( I ) = ABS( B( I, J ) ) + 30 CONTINUE +* +* Compute abs(op(A))*abs(X) + abs(B). +* + IF( NOTRAN ) THEN + DO 50 K = 1, N + XK = ABS( X( K, J ) ) + DO 40 I = 1, N + WORK( I ) = WORK( I ) + ABS( A( I, K ) )*XK + 40 CONTINUE + 50 CONTINUE + ELSE + DO 70 K = 1, N + S = ZERO + DO 60 I = 1, N + S = S + ABS( A( I, K ) )*ABS( X( I, J ) ) + 60 CONTINUE + WORK( K ) = WORK( K ) + S + 70 CONTINUE + END IF + S = ZERO + DO 80 I = 1, N + IF( WORK( I ).GT.SAFE2 ) THEN + S = MAX( S, ABS( WORK( N+I ) ) / WORK( I ) ) + ELSE + S = MAX( S, ( ABS( WORK( N+I ) )+SAFE1 ) / + $ ( WORK( I )+SAFE1 ) ) + END IF + 80 CONTINUE + BERR( J ) = S +* +* Test stopping criterion. Continue iterating if +* 1) The residual BERR(J) is larger than machine epsilon, and +* 2) BERR(J) decreased by at least a factor of 2 during the +* last iteration, and +* 3) At most ITMAX iterations tried. +* + IF( BERR( J ).GT.EPS .AND. TWO*BERR( J ).LE.LSTRES .AND. + $ COUNT.LE.ITMAX ) THEN +* +* Update solution and try again. +* + CALL myDGETRS( TRANS, N, 1, AF, LDAF, IPIV, WORK( N+1 ), N, + $ INFO ) + CALL xDAXPY( N, ONE, WORK( N+1 ), 1, X( 1, J ), 1 ) + LSTRES = BERR( J ) + COUNT = COUNT + 1 + GO TO 20 + END IF +* +* Bound error from formula +* +* norm(X - XTRUE) / norm(X) .le. FERR = +* norm( abs(inv(op(A)))* +* ( abs(R) + NZ*EPS*( abs(op(A))*abs(X)+abs(B) ))) / norm(X) +* +* where +* norm(Z) is the magnitude of the largest component of Z +* inv(op(A)) is the inverse of op(A) +* abs(Z) is the componentwise absolute value of the matrix or +* vector Z +* NZ is the maximum number of nonzeros in any row of A, plus 1 +* EPS is machine epsilon +* +* The i-th component of abs(R)+NZ*EPS*(abs(op(A))*abs(X)+abs(B)) +* is incremented by SAFE1 if the i-th component of +* abs(op(A))*abs(X) + abs(B) is less than SAFE2. +* +* Use myDLACON to estimate the infinity-norm of the matrix +* inv(op(A)) * diag(W), +* where W = abs(R) + NZ*EPS*( abs(op(A))*abs(X)+abs(B) ))) +* + DO 90 I = 1, N + IF( WORK( I ).GT.SAFE2 ) THEN + WORK( I ) = ABS( WORK( N+I ) ) + NZ*EPS*WORK( I ) + ELSE + WORK( I ) = ABS( WORK( N+I ) ) + NZ*EPS*WORK( I ) + SAFE1 + END IF + 90 CONTINUE +* + KASE = 0 + 100 CONTINUE + CALL myDLACON( N, WORK( 2*N+1 ), WORK( N+1 ), IWORK, FERR( J ), + $ KASE ) + IF( KASE.NE.0 ) THEN + IF( KASE.EQ.1 ) THEN +* +* Multiply by diag(W)*inv(op(A)**T). +* + CALL myDGETRS( TRANST, N, 1, AF, LDAF, IPIV, WORK( N+1 ), + $ N, INFO ) + DO 110 I = 1, N + WORK( N+I ) = WORK( I )*WORK( N+I ) + 110 CONTINUE + ELSE +* +* Multiply by inv(op(A))*diag(W). +* + DO 120 I = 1, N + WORK( N+I ) = WORK( I )*WORK( N+I ) + 120 CONTINUE + CALL myDGETRS( TRANS, N, 1, AF, LDAF, IPIV, WORK( N+1 ), + $ N, INFO ) + END IF + GO TO 100 + END IF +* +* Normalize error. +* + LSTRES = ZERO + DO 130 I = 1, N + LSTRES = MAX( LSTRES, ABS( X( I, J ) ) ) + 130 CONTINUE + IF( LSTRES.NE.ZERO ) + $ FERR( J ) = FERR( J ) / LSTRES +* + 140 CONTINUE +* + RETURN +* +* End of DGERFS +* + END + SUBROUTINE myDGESVX( FACT, TRANS, N, NRHS, A, LDA, AF, LDAF, IPIV, + $ EQUED, R, C, B, LDB, X, LDX, RCOND, FERR, BERR, + $ WORK, IWORK, INFO ) +* +* -- LAPACK driver routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1999 +* +* .. Scalar Arguments .. + CHARACTER EQUED, FACT, TRANS + INTEGER INFO, LDA, LDAF, LDB, LDX, N, NRHS + DOUBLE PRECISION RCOND +* .. +* .. Array Arguments .. + INTEGER IPIV( * ), IWORK( * ) + DOUBLE PRECISION A( LDA, * ), AF( LDAF, * ), B( LDB, * ), + $ BERR( * ), C( * ), FERR( * ), R( * ), + $ WORK( * ), X( LDX, * ) +* .. +* +* Purpose +* ======= +* +* DGESVX uses the LU factorization to compute the solution to a real +* system of linear equations +* A * X = B, +* where A is an N-by-N matrix and X and B are N-by-NRHS matrices. +* +* Error bounds on the solution and a condition estimate are also +* provided. +* +* Description +* =========== +* +* The following steps are performed: +* +* 1. If FACT = 'E', real scaling factors are computed to equilibrate +* the system: +* TRANS = 'N': diag(R)*A*diag(C) *inv(diag(C))*X = diag(R)*B +* TRANS = 'T': (diag(R)*A*diag(C))**T *inv(diag(R))*X = diag(C)*B +* TRANS = 'C': (diag(R)*A*diag(C))**H *inv(diag(R))*X = diag(C)*B +* Whether or not the system will be equilibrated depends on the +* scaling of the matrix A, but if equilibration is used, A is +* overwritten by diag(R)*A*diag(C) and B by diag(R)*B (if TRANS='N') +* or diag(C)*B (if TRANS = 'T' or 'C'). +* +* 2. If FACT = 'N' or 'E', the LU decomposition is used to factor the +* matrix A (after equilibration if FACT = 'E') as +* A = P * L * U, +* where P is a permutation matrix, L is a unit lower triangular +* matrix, and U is upper triangular. +* +* 3. If some U(i,i)=0, so that U is exactly singular, then the routine +* returns with INFO = i. Otherwise, the factored form of A is used +* to estimate the condition number of the matrix A. If the +* reciprocal of the condition number is less than machine precision, +* INFO = N+1 is returned as a warning, but the routine still goes on +* to solve for X and compute error bounds as described below. +* +* 4. The system of equations is solved for X using the factored form +* of A. +* +* 5. Iterative refinement is applied to improve the computed solution +* matrix and calculate error bounds and backward error estimates +* for it. +* +* 6. If equilibration was used, the matrix X is premultiplied by +* diag(C) (if TRANS = 'N') or diag(R) (if TRANS = 'T' or 'C') so +* that it solves the original system before equilibration. +* +* Arguments +* ========= +* +* FACT (input) CHARACTER*1 +* Specifies whether or not the factored form of the matrix A is +* supplied on entry, and if not, whether the matrix A should be +* equilibrated before it is factored. +* = 'F': On entry, AF and IPIV contain the factored form of A. +* If EQUED is not 'N', the matrix A has been +* equilibrated with scaling factors given by R and C. +* A, AF, and IPIV are not modified. +* = 'N': The matrix A will be copied to AF and factored. +* = 'E': The matrix A will be equilibrated if necessary, then +* copied to AF and factored. +* +* TRANS (input) CHARACTER*1 +* Specifies the form of the system of equations: +* = 'N': A * X = B (No transpose) +* = 'T': A**T * X = B (Transpose) +* = 'C': A**H * X = B (Transpose) +* +* N (input) INTEGER +* The number of linear equations, i.e., the order of the +* matrix A. N >= 0. +* +* NRHS (input) INTEGER +* The number of right hand sides, i.e., the number of columns +* of the matrices B and X. NRHS >= 0. +* +* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) +* On entry, the N-by-N matrix A. If FACT = 'F' and EQUED is +* not 'N', then A must have been equilibrated by the scaling +* factors in R and/or C. A is not modified if FACT = 'F' or +* 'N', or if FACT = 'E' and EQUED = 'N' on exit. +* +* On exit, if EQUED .ne. 'N', A is scaled as follows: +* EQUED = 'R': A := diag(R) * A +* EQUED = 'C': A := A * diag(C) +* EQUED = 'B': A := diag(R) * A * diag(C). +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,N). +* +* AF (input or output) DOUBLE PRECISION array, dimension (LDAF,N) +* If FACT = 'F', then AF is an input argument and on entry +* contains the factors L and U from the factorization +* A = P*L*U as computed by DGETRF. If EQUED .ne. 'N', then +* AF is the factored form of the equilibrated matrix A. +* +* If FACT = 'N', then AF is an output argument and on exit +* returns the factors L and U from the factorization A = P*L*U +* of the original matrix A. +* +* If FACT = 'E', then AF is an output argument and on exit +* returns the factors L and U from the factorization A = P*L*U +* of the equilibrated matrix A (see the description of A for +* the form of the equilibrated matrix). +* +* LDAF (input) INTEGER +* The leading dimension of the array AF. LDAF >= max(1,N). +* +* IPIV (input or output) INTEGER array, dimension (N) +* If FACT = 'F', then IPIV is an input argument and on entry +* contains the pivot indices from the factorization A = P*L*U +* as computed by DGETRF; row i of the matrix was interchanged +* with row IPIV(i). +* +* If FACT = 'N', then IPIV is an output argument and on exit +* contains the pivot indices from the factorization A = P*L*U +* of the original matrix A. +* +* If FACT = 'E', then IPIV is an output argument and on exit +* contains the pivot indices from the factorization A = P*L*U +* of the equilibrated matrix A. +* +* EQUED (input or output) CHARACTER*1 +* Specifies the form of equilibration that was done. +* = 'N': No equilibration (always true if FACT = 'N'). +* = 'R': Row equilibration, i.e., A has been premultiplied by +* diag(R). +* = 'C': Column equilibration, i.e., A has been postmultiplied +* by diag(C). +* = 'B': Both row and column equilibration, i.e., A has been +* replaced by diag(R) * A * diag(C). +* EQUED is an input argument if FACT = 'F'; otherwise, it is an +* output argument. +* +* R (input or output) DOUBLE PRECISION array, dimension (N) +* The row scale factors for A. If EQUED = 'R' or 'B', A is +* multiplied on the left by diag(R); if EQUED = 'N' or 'C', R +* is not accessed. R is an input argument if FACT = 'F'; +* otherwise, R is an output argument. If FACT = 'F' and +* EQUED = 'R' or 'B', each element of R must be positive. +* +* C (input or output) DOUBLE PRECISION array, dimension (N) +* The column scale factors for A. If EQUED = 'C' or 'B', A is +* multiplied on the right by diag(C); if EQUED = 'N' or 'R', C +* is not accessed. C is an input argument if FACT = 'F'; +* otherwise, C is an output argument. If FACT = 'F' and +* EQUED = 'C' or 'B', each element of C must be positive. +* +* B (input/output) DOUBLE PRECISION array, dimension (LDB,NRHS) +* On entry, the N-by-NRHS right hand side matrix B. +* On exit, +* if EQUED = 'N', B is not modified; +* if TRANS = 'N' and EQUED = 'R' or 'B', B is overwritten by +* diag(R)*B; +* if TRANS = 'T' or 'C' and EQUED = 'C' or 'B', B is +* overwritten by diag(C)*B. +* +* LDB (input) INTEGER +* The leading dimension of the array B. LDB >= max(1,N). +* +* X (output) DOUBLE PRECISION array, dimension (LDX,NRHS) +* If INFO = 0 or INFO = N+1, the N-by-NRHS solution matrix X +* to the original system of equations. Note that A and B are +* modified on exit if EQUED .ne. 'N', and the solution to the +* equilibrated system is inv(diag(C))*X if TRANS = 'N' and +* EQUED = 'C' or 'B', or inv(diag(R))*X if TRANS = 'T' or 'C' +* and EQUED = 'R' or 'B'. +* +* LDX (input) INTEGER +* The leading dimension of the array X. LDX >= max(1,N). +* +* RCOND (output) DOUBLE PRECISION +* The estimate of the reciprocal condition number of the matrix +* A after equilibration (if done). If RCOND is less than the +* machine precision (in particular, if RCOND = 0), the matrix +* is singular to working precision. This condition is +* indicated by a return code of INFO > 0. +* +* FERR (output) DOUBLE PRECISION array, dimension (NRHS) +* The estimated forward error bound for each solution vector +* X(j) (the j-th column of the solution matrix X). +* If XTRUE is the true solution corresponding to X(j), FERR(j) +* is an estimated upper bound for the magnitude of the largest +* element in (X(j) - XTRUE) divided by the magnitude of the +* largest element in X(j). The estimate is as reliable as +* the estimate for RCOND, and is almost always a slight +* overestimate of the true error. +* +* BERR (output) DOUBLE PRECISION array, dimension (NRHS) +* The componentwise relative backward error of each solution +* vector X(j) (i.e., the smallest relative change in +* any element of A or B that makes X(j) an exact solution). +* +* WORK (workspace/output) DOUBLE PRECISION array, dimension (4*N) +* On exit, WORK(1) contains the reciprocal pivot growth +* factor norm(A)/norm(U). The "max absolute element" norm is +* used. If WORK(1) is much less than 1, then the stability +* of the LU factorization of the (equilibrated) matrix A +* could be poor. This also means that the solution X, condition +* estimator RCOND, and forward error bound FERR could be +* unreliable. If factorization fails with 0 0: if INFO = i, and i is +* <= N: U(i,i) is exactly zero. The factorization has +* been completed, but the factor U is exactly +* singular, so the solution and error bounds +* could not be computed. RCOND = 0 is returned. +* = N+1: U is nonsingular, but RCOND is less than machine +* precision, meaning that the matrix is singular +* to working precision. Nevertheless, the +* solution and error bounds are computed because +* there are a number of situations where the +* computed solution can be more accurate than the +* value of RCOND would suggest. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ZERO, ONE + PARAMETER ( ZERO = 0.0D+0, ONE = 1.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL COLEQU, EQUIL, NOFACT, NOTRAN, ROWEQU + CHARACTER NORM + INTEGER I, INFEQU, J + DOUBLE PRECISION AMAX, ANORM, BIGNUM, COLCND, RCMAX, RCMIN, + $ ROWCND, RPVGRW, SMLNUM +* .. +* .. External Functions .. + LOGICAL myLSAME + DOUBLE PRECISION myDLAMCH, myDLANGE, myDLANTR + EXTERNAL myLSAME, myDLAMCH, myDLANGE, myDLANTR +* .. +* .. External Subroutines .. + EXTERNAL myDGECON, myDGEEQU, myDGERFS, myDGETRF, + $ myDGETRS, myDLACPY, myDLAQGE, myXERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC MAX, MIN +* .. +* .. Executable Statements .. +* + INFO = 0 + NOFACT = myLSAME( FACT, 'N' ) + EQUIL = myLSAME( FACT, 'E' ) + NOTRAN = myLSAME( TRANS, 'N' ) + IF( NOFACT .OR. EQUIL ) THEN + EQUED = 'N' + ROWEQU = .FALSE. + COLEQU = .FALSE. + ELSE + ROWEQU = myLSAME( EQUED, 'R' ) .OR. myLSAME( EQUED, 'B' ) + COLEQU = myLSAME( EQUED, 'C' ) .OR. myLSAME( EQUED, 'B' ) + SMLNUM = myDLAMCH( 'Safe minimum' ) + BIGNUM = ONE / SMLNUM + END IF +* +* Test the input parameters. +* + IF( .NOT.NOFACT .AND. .NOT.EQUIL .AND. .NOT.myLSAME( FACT, 'F' ) ) + $ THEN + INFO = -1 + ELSE IF( .NOT.NOTRAN .AND. .NOT.myLSAME( TRANS, 'T' ) .AND. .NOT. + $ myLSAME( TRANS, 'C' ) ) THEN + INFO = -2 + ELSE IF( N.LT.0 ) THEN + INFO = -3 + ELSE IF( NRHS.LT.0 ) THEN + INFO = -4 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -6 + ELSE IF( LDAF.LT.MAX( 1, N ) ) THEN + INFO = -8 + ELSE IF( myLSAME( FACT, 'F' ) .AND. .NOT. + $ ( ROWEQU .OR. COLEQU .OR. myLSAME( EQUED, 'N' ) ) ) THEN + INFO = -10 + ELSE + IF( ROWEQU ) THEN + RCMIN = BIGNUM + RCMAX = ZERO + DO 10 J = 1, N + RCMIN = MIN( RCMIN, R( J ) ) + RCMAX = MAX( RCMAX, R( J ) ) + 10 CONTINUE + IF( RCMIN.LE.ZERO ) THEN + INFO = -11 + ELSE IF( N.GT.0 ) THEN + ROWCND = MAX( RCMIN, SMLNUM ) / MIN( RCMAX, BIGNUM ) + ELSE + ROWCND = ONE + END IF + END IF + IF( COLEQU .AND. INFO.EQ.0 ) THEN + RCMIN = BIGNUM + RCMAX = ZERO + DO 20 J = 1, N + RCMIN = MIN( RCMIN, C( J ) ) + RCMAX = MAX( RCMAX, C( J ) ) + 20 CONTINUE + IF( RCMIN.LE.ZERO ) THEN + INFO = -12 + ELSE IF( N.GT.0 ) THEN + COLCND = MAX( RCMIN, SMLNUM ) / MIN( RCMAX, BIGNUM ) + ELSE + COLCND = ONE + END IF + END IF + IF( INFO.EQ.0 ) THEN + IF( LDB.LT.MAX( 1, N ) ) THEN + INFO = -14 + ELSE IF( LDX.LT.MAX( 1, N ) ) THEN + INFO = -16 + END IF + END IF + END IF +* + IF( INFO.NE.0 ) THEN + CALL myXERBLA( 'DGESVX', -INFO ) + RETURN + END IF +* + IF( EQUIL ) THEN +* +* Compute row and column scalings to equilibrate the matrix A. +* + CALL myDGEEQU(N,N,A,LDA,R,C,ROWCND,COLCND,AMAX,INFEQU) + IF( INFEQU.EQ.0 ) THEN +* +* Equilibrate the matrix. +* + CALL myDLAQGE( N, N, A, LDA, R, C, ROWCND, COLCND, AMAX, + $ EQUED ) + ROWEQU = myLSAME( EQUED, 'R' ) .OR. myLSAME( EQUED, 'B' ) + COLEQU = myLSAME( EQUED, 'C' ) .OR. myLSAME( EQUED, 'B' ) + END IF + END IF +* +* Scale the right hand side. +* + IF( NOTRAN ) THEN + IF( ROWEQU ) THEN + DO 40 J = 1, NRHS + DO 30 I = 1, N + B( I, J ) = R( I )*B( I, J ) + 30 CONTINUE + 40 CONTINUE + END IF + ELSE IF( COLEQU ) THEN + DO 60 J = 1, NRHS + DO 50 I = 1, N + B( I, J ) = C( I )*B( I, J ) + 50 CONTINUE + 60 CONTINUE + END IF +* + IF( NOFACT .OR. EQUIL ) THEN +* +* Compute the LU factorization of A. +* + CALL myDLACPY( 'Full', N, N, A, LDA, AF, LDAF ) + CALL myDGETRF( N, N, AF, LDAF, IPIV, INFO ) +* +* Return if INFO is non-zero. +* + IF( INFO.NE.0 ) THEN + IF( INFO.GT.0 ) THEN +* +* Compute the reciprocal pivot growth factor of the +* leading rank-deficient INFO columns of A. +* + RPVGRW = myDLANTR( 'M', 'U', 'N', INFO, INFO, AF, LDAF, + $ WORK ) + IF( RPVGRW.EQ.ZERO ) THEN + RPVGRW = ONE + ELSE + RPVGRW = myDLANGE( 'M', N, INFO, A, LDA, WORK )/RPVGRW + END IF + WORK( 1 ) = RPVGRW + RCOND = ZERO + END IF + RETURN + END IF + END IF +* +* Compute the norm of the matrix A and the +* reciprocal pivot growth factor RPVGRW. +* + IF( NOTRAN ) THEN + NORM = '1' + ELSE + NORM = 'I' + END IF + ANORM = myDLANGE( NORM, N, N, A, LDA, WORK ) + RPVGRW = myDLANTR( 'M', 'U', 'N', N, N, AF, LDAF, WORK ) + IF( RPVGRW.EQ.ZERO ) THEN + RPVGRW = ONE + ELSE + RPVGRW = myDLANGE( 'M', N, N, A, LDA, WORK ) / RPVGRW + END IF +* +* Compute the reciprocal of the condition number of A. +* + CALL myDGECON( NORM, N, AF, LDAF, ANORM, RCOND, WORK, IWORK, INFO) +* +* Set INFO = N+1 if the matrix is singular to working precision. +* + IF( RCOND.LT.myDLAMCH( 'Epsilon' ) ) + $ INFO = N + 1 +* +* Compute the solution matrix X. +* + CALL myDLACPY( 'Full', N, NRHS, B, LDB, X, LDX ) + CALL myDGETRS( TRANS, N, NRHS, AF, LDAF, IPIV, X, LDX, INFO ) +* +* Use iterative refinement to improve the computed solution and +* compute error bounds and backward error estimates for it. +* + CALL myDGERFS( TRANS, N, NRHS, A, LDA, AF, LDAF, IPIV, B, LDB, X, + $ LDX, FERR, BERR, WORK, IWORK, INFO ) +* +* Transform the solution matrix X to a solution of the original +* system. +* + IF( NOTRAN ) THEN + IF( COLEQU ) THEN + DO 80 J = 1, NRHS + DO 70 I = 1, N + X( I, J ) = C( I )*X( I, J ) + 70 CONTINUE + 80 CONTINUE + DO 90 J = 1, NRHS + FERR( J ) = FERR( J ) / COLCND + 90 CONTINUE + END IF + ELSE IF( ROWEQU ) THEN + DO 110 J = 1, NRHS + DO 100 I = 1, N + X( I, J ) = R( I )*X( I, J ) + 100 CONTINUE + 110 CONTINUE + DO 120 J = 1, NRHS + FERR( J ) = FERR( J ) / ROWCND + 120 CONTINUE + END IF +* + WORK( 1 ) = RPVGRW + RETURN +* +* End of DGESVX +* + END + SUBROUTINE myDGETF2( M, N, A, LDA, IPIV, INFO ) +* +* -- LAPACK routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1992 +* +* .. Scalar Arguments .. + INTEGER INFO, LDA, M, N +* .. +* .. Array Arguments .. + INTEGER IPIV( * ) + DOUBLE PRECISION A( LDA, * ) +* .. +* +* Purpose +* ======= +* +* myDGETF2 computes an LU factorization of a general m-by-n matrix A +* using partial pivoting with row interchanges. +* +* The factorization has the form +* A = P * L * U +* where P is a permutation matrix, L is lower triangular with unit +* diagonal elements (lower trapezoidal if m > n), and U is upper +* triangular (upper trapezoidal if m < n). +* +* This is the right-looking Level 2 BLAS version of the algorithm. +* +* Arguments +* ========= +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0. +* +* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) +* On entry, the m by n matrix to be factored. +* On exit, the factors L and U from the factorization +* A = P*L*U; the unit diagonal elements of L are not stored. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,M). +* +* IPIV (output) INTEGER array, dimension (min(M,N)) +* The pivot indices; for 1 <= i <= min(M,N), row i of the +* matrix was interchanged with row IPIV(i). +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -k, the k-th argument had an illegal value +* > 0: if INFO = k, U(k,k) is exactly zero. The factorization +* has been completed, but the factor U is exactly +* singular, and division by zero will occur if it is used +* to solve a system of equations. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER J, JP +* .. +* .. External Functions .. + INTEGER JDAMAX + EXTERNAL JDAMAX +* .. +* .. External Subroutines .. + EXTERNAL myDGER, xDSCAL, myDSWAP, myXERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC MAX, MIN +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + IF( M.LT.0 ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( LDA.LT.MAX( 1, M ) ) THEN + INFO = -4 + END IF + IF( INFO.NE.0 ) THEN + CALL myXERBLA( 'myDGETF2', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( M.EQ.0 .OR. N.EQ.0 ) + $ RETURN +* + DO 10 J = 1, MIN( M, N ) +* +* Find pivot and test for singularity. +* + JP = J - 1 + JDAMAX( M-J+1, A( J, J ), 1 ) + IPIV( J ) = JP + IF( A( JP, J ).NE.ZERO ) THEN +* +* Apply the interchange to columns 1:N. +* + IF( JP.NE.J ) + $ CALL myDSWAP( N, A( J, 1 ), LDA, A( JP, 1 ), LDA ) +* +* Compute elements J+1:M of J-th column. +* + IF( J.LT.M ) + $ CALL xDSCAL( M-J, ONE / A( J, J ), A( J+1, J ), 1 ) +* + ELSE IF( INFO.EQ.0 ) THEN +* + INFO = J + END IF +* + IF( J.LT.MIN( M, N ) ) THEN +* +* Update trailing submatrix. +* + CALL myDGER( M-J, N-J, -ONE, A( J+1, J ), 1, A( J, J+1),LDA, + $ A( J+1, J+1 ), LDA ) + END IF + 10 CONTINUE + RETURN +* +* End of myDGETF2 +* + END + SUBROUTINE myDGETRF( M, N, A, LDA, IPIV, INFO ) +* +* -- LAPACK routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* March 31, 1993 +* +* .. Scalar Arguments .. + INTEGER INFO, LDA, M, N +* .. +* .. Array Arguments .. + INTEGER IPIV( * ) + DOUBLE PRECISION A( LDA, * ) +* .. +* +* Purpose +* ======= +* +* DGETRF computes an LU factorization of a general M-by-N matrix A +* using partial pivoting with row interchanges. +* +* The factorization has the form +* A = P * L * U +* where P is a permutation matrix, L is lower triangular with unit +* diagonal elements (lower trapezoidal if m > n), and U is upper +* triangular (upper trapezoidal if m < n). +* +* This is the right-looking Level 3 BLAS version of the algorithm. +* +* Arguments +* ========= +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0. +* +* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) +* On entry, the M-by-N matrix to be factored. +* On exit, the factors L and U from the factorization +* A = P*L*U; the unit diagonal elements of L are not stored. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,M). +* +* IPIV (output) INTEGER array, dimension (min(M,N)) +* The pivot indices; for 1 <= i <= min(M,N), row i of the +* matrix was interchanged with row IPIV(i). +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -i, the i-th argument had an illegal value +* > 0: if INFO = i, U(i,i) is exactly zero. The factorization +* has been completed, but the factor U is exactly +* singular, and division by zero will occur if it is used +* to solve a system of equations. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE + PARAMETER ( ONE = 1.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER I, IINFO, J, JB, NB +* .. +* .. External Subroutines .. + EXTERNAL myDGEMM, myDGETF2, myDLASWP, myDTRSM, myXERBLA +* .. +* .. External Functions .. + INTEGER myILAENV + EXTERNAL myILAENV +* .. +* .. Intrinsic Functions .. + INTRINSIC MAX, MIN +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + IF( M.LT.0 ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( LDA.LT.MAX( 1, M ) ) THEN + INFO = -4 + END IF + IF( INFO.NE.0 ) THEN + CALL myXERBLA( 'DGETRF', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( M.EQ.0 .OR. N.EQ.0 ) + $ RETURN +* +* Determine the block size for this environment. +* + NB = myILAENV( 1, 'DGETRF', ' ', M, N, -1, -1 ) + IF( NB.LE.1 .OR. NB.GE.MIN( M, N ) ) THEN +* +* Use unblocked code. +* + CALL myDGETF2( M, N, A, LDA, IPIV, INFO ) + ELSE +* +* Use blocked code. +* + DO 20 J = 1, MIN( M, N ), NB + JB = MIN( MIN( M, N )-J+1, NB ) +* +* Factor diagonal and subdiagonal blocks and test for exact +* singularity. +* + CALL myDGETF2( M-J+1, JB, A( J, J ), LDA, IPIV( J ), IINFO ) +* +* Adjust INFO and the pivot indices. +* + IF( INFO.EQ.0 .AND. IINFO.GT.0 ) + $ INFO = IINFO + J - 1 + DO 10 I = J, MIN( M, J+JB-1 ) + IPIV( I ) = J - 1 + IPIV( I ) + 10 CONTINUE +* +* Apply interchanges to columns 1:J-1. +* + CALL myDLASWP( J-1, A, LDA, J, J+JB-1, IPIV, 1 ) +* + IF( J+JB.LE.N ) THEN +* +* Apply interchanges to columns J+JB:N. +* + CALL myDLASWP( N-J-JB+1, A( 1, J+JB ), LDA, J, J+JB-1, + $ IPIV, 1 ) +* +* Compute block row of U. +* + CALL myDTRSM( 'Left', 'Lower', 'No transpose', 'Unit',JB, + $ N-J-JB+1, ONE, A( J, J ), LDA, A( J, J+JB ), + $ LDA ) + IF( J+JB.LE.M ) THEN +* +* Update trailing submatrix. +* + CALL myDGEMM('No transpose', 'No transpose',M-J-JB+1, + $ N-J-JB+1, JB, -ONE, A( J+JB, J ), LDA, + $ A( J, J+JB ), LDA, ONE, A( J+JB, J+JB ), + $ LDA ) + END IF + END IF + 20 CONTINUE + END IF + RETURN +* +* End of DGETRF +* + END + + SUBROUTINE myDGETRS( TRANS, N, NRHS, A, LDA, IPIV, B, LDB, INFO ) +* +* -- LAPACK routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* March 31, 1993 +* +* .. Scalar Arguments .. + CHARACTER TRANS + INTEGER INFO, LDA, LDB, N, NRHS +* .. +* .. Array Arguments .. + INTEGER IPIV( * ) + DOUBLE PRECISION A( LDA, * ), B( LDB, * ) +* .. +* +* Purpose +* ======= +* +* DGETRS solves a system of linear equations +* A * X = B or A' * X = B +* with a general N-by-N matrix A using the LU factorization computed +* by DGETRF. +* +* Arguments +* ========= +* +* TRANS (input) CHARACTER*1 +* Specifies the form of the system of equations: +* = 'N': A * X = B (No transpose) +* = 'T': A'* X = B (Transpose) +* = 'C': A'* X = B (Conjugate transpose = Transpose) +* +* N (input) INTEGER +* The order of the matrix A. N >= 0. +* +* NRHS (input) INTEGER +* The number of right hand sides, i.e., the number of columns +* of the matrix B. NRHS >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The factors L and U from the factorization A = P*L*U +* as computed by DGETRF. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,N). +* +* IPIV (input) INTEGER array, dimension (N) +* The pivot indices from DGETRF; for 1<=i<=N, row i of the +* matrix was interchanged with row IPIV(i). +* +* B (input/output) DOUBLE PRECISION array, dimension (LDB,NRHS) +* On entry, the right hand side matrix B. +* On exit, the solution matrix X. +* +* LDB (input) INTEGER +* The leading dimension of the array B. LDB >= max(1,N). +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -i, the i-th argument had an illegal value +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE + PARAMETER ( ONE = 1.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL NOTRAN +* .. +* .. External Functions .. + LOGICAL myLSAME + EXTERNAL myLSAME +* .. +* .. External Subroutines .. + EXTERNAL myDLASWP, myDTRSM, myXERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + NOTRAN = myLSAME( TRANS, 'N' ) + IF( .NOT.NOTRAN .AND. .NOT.myLSAME( TRANS, 'T' ) .AND. .NOT. + $ myLSAME( TRANS, 'C' ) ) THEN + INFO = -1 + ELSE IF( N.LT.0 ) THEN + INFO = -2 + ELSE IF( NRHS.LT.0 ) THEN + INFO = -3 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -5 + ELSE IF( LDB.LT.MAX( 1, N ) ) THEN + INFO = -8 + END IF + IF( INFO.NE.0 ) THEN + CALL myXERBLA( 'DGETRS', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( N.EQ.0 .OR. NRHS.EQ.0 ) + $ RETURN +* + IF( NOTRAN ) THEN +* +* Solve A * X = B. +* +* Apply row interchanges to the right hand sides. +* + CALL myDLASWP( NRHS, B, LDB, 1, N, IPIV, 1 ) +* +* Solve L*X = B, overwriting B with X. +* + CALL myDTRSM( 'Left', 'Lower', 'No transpose', 'Unit', N, NRHS, + $ ONE, A, LDA, B, LDB ) +* +* Solve U*X = B, overwriting B with X. +* + CALL myDTRSM( 'Left', 'Upper', 'No transpose', 'Non-unit', N, + $ NRHS, ONE, A, LDA, B, LDB ) + ELSE +* +* Solve A' * X = B. +* +* Solve U'*X = B, overwriting B with X. +* + CALL myDTRSM( 'Left', 'Upper', 'Transpose', 'Non-unit',N,NRHS, + $ ONE, A, LDA, B, LDB ) +* +* Solve L'*X = B, overwriting B with X. +* + CALL myDTRSM( 'Left', 'Lower', 'Transpose', 'Unit', N,NRHS,ONE, + $ A, LDA, B, LDB ) +* +* Apply row interchanges to the solution vectors. +* + CALL myDLASWP( NRHS, B, LDB, 1, N, IPIV, -1 ) + END IF +* + RETURN +* +* End of DGETRS +* + END + + SUBROUTINE myDLABAD( SMALL, LARGE ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + DOUBLE PRECISION LARGE, SMALL +* .. +* +* Purpose +* ======= +* +* DLABAD takes as input the values computed by myDLAMCH for underflow and +* overflow, and returns the square root of each of these values if the +* log of LARGE is sufficiently large. This subroutine is intended to +* identify machines with a large exponent range, such as the Crays, and +* redefine the underflow and overflow limits to be the square roots of +* the values computed by myDLAMCH. This subroutine is needed because +* myDLAMCH does not compensate for poor arithmetic in the upper half of +* the exponent range, as is found on a Cray. +* +* Arguments +* ========= +* +* SMALL (input/output) DOUBLE PRECISION +* On entry, the underflow threshold as computed by myDLAMCH. +* On exit, if LOG10(LARGE) is sufficiently large, the square +* root of SMALL, otherwise unchanged. +* +* LARGE (input/output) DOUBLE PRECISION +* On entry, the overflow threshold as computed by myDLAMCH. +* On exit, if LOG10(LARGE) is sufficiently large, the square +* root of LARGE, otherwise unchanged. +* +* ===================================================================== +* +* .. Intrinsic Functions .. + INTRINSIC LOG10, SQRT +* .. +* .. Executable Statements .. +* +* If it looks like we're on a Cray, take the square root of +* SMALL and LARGE to avoid overflow and underflow problems. +* + IF( LOG10( LARGE ).GT.2000.D0 ) THEN + SMALL = SQRT( SMALL ) + LARGE = SQRT( LARGE ) + END IF +* + RETURN +* +* End of DLABAD +* + END + SUBROUTINE myDLACON( N, V, X, ISGN, EST, KASE ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* February 29, 1992 +* +* .. Scalar Arguments .. + INTEGER KASE, N + DOUBLE PRECISION EST +* .. +* .. Array Arguments .. + INTEGER ISGN( * ) + DOUBLE PRECISION V( * ), X( * ) +* .. +* +* Purpose +* ======= +* +* myDLACON estimates the 1-norm of a square, real matrix A. +* Reverse communication is used for evaluating matrix-vector products. +* +* Arguments +* ========= +* +* N (input) INTEGER +* The order of the matrix. N >= 1. +* +* V (workspace) DOUBLE PRECISION array, dimension (N) +* On the final return, V = A*W, where EST = norm(V)/norm(W) +* (W is not returned). +* +* X (input/output) DOUBLE PRECISION array, dimension (N) +* On an intermediate return, X should be overwritten by +* A * X, if KASE=1, +* A' * X, if KASE=2, +* and myDLACON must be re-called with all the other parameters +* unchanged. +* +* ISGN (workspace) INTEGER array, dimension (N) +* +* EST (output) DOUBLE PRECISION +* An estimate (a lower bound) for norm(A). +* +* KASE (input/output) INTEGER +* On the initial call to myDLACON, KASE should be 0. +* On an intermediate return, KASE will be 1 or 2, indicating +* whether X should be overwritten by A * X or A' * X. +* On the final return from myDLACON, KASE will again be 0. +* +* Further Details +* ======= ======= +* +* Contributed by Nick Higham, University of Manchester. +* Originally named SONEST, dated March 16, 1988. +* +* Reference: N.J. Higham, "FORTRAN codes for estimating the one-norm of +* a real or complex matrix, with applications to condition estimation", +* ACM Trans. Math. Soft., vol. 14, no. 4, pp. 381-396, December 1988. +* +* ===================================================================== +* +* .. Parameters .. + INTEGER ITMAX + PARAMETER ( ITMAX = 5 ) + DOUBLE PRECISION ZERO, ONE, TWO + PARAMETER ( ZERO = 0.0D+0, ONE = 1.0D+0, TWO = 2.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER I, ITER, J, JLAST, JUMP + DOUBLE PRECISION ALTSGN, ESTOLD, TEMP +* .. +* .. External Functions .. + INTEGER JDAMAX + DOUBLE PRECISION myDASUM + EXTERNAL JDAMAX, myDASUM +* .. +* .. External Subroutines .. + EXTERNAL xDCOPY +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, DBLE, NINT, SIGN +* .. +* .. Save statement .. + SAVE +* .. +* .. Executable Statements .. +* + IF( KASE.EQ.0 ) THEN + DO 10 I = 1, N + X( I ) = ONE / DBLE( N ) + 10 CONTINUE + KASE = 1 + JUMP = 1 + RETURN + END IF +* + GO TO ( 20, 40, 70, 110, 140 )JUMP +* +* ................ ENTRY (JUMP = 1) +* FIRST ITERATION. X HAS BEEN OVERWRITTEN BY A*X. +* + 20 CONTINUE + IF( N.EQ.1 ) THEN + V( 1 ) = X( 1 ) + EST = ABS( V( 1 ) ) +* ... QUIT + GO TO 150 + END IF + EST = myDASUM( N, X, 1 ) +* + DO 30 I = 1, N + X( I ) = SIGN( ONE, X( I ) ) + ISGN( I ) = NINT( X( I ) ) + 30 CONTINUE + KASE = 2 + JUMP = 2 + RETURN +* +* ................ ENTRY (JUMP = 2) +* FIRST ITERATION. X HAS BEEN OVERWRITTEN BY TRANDPOSE(A)*X. +* + 40 CONTINUE + J = JDAMAX( N, X, 1 ) + ITER = 2 +* +* MAIN LOOP - ITERATIONS 2,3,...,ITMAX. +* + 50 CONTINUE + DO 60 I = 1, N + X( I ) = ZERO + 60 CONTINUE + X( J ) = ONE + KASE = 1 + JUMP = 3 + RETURN +* +* ................ ENTRY (JUMP = 3) +* X HAS BEEN OVERWRITTEN BY A*X. +* + 70 CONTINUE + CALL xDCOPY( N, X, 1, V, 1 ) + ESTOLD = EST + EST = myDASUM( N, V, 1 ) + DO 80 I = 1, N + IF( NINT( SIGN( ONE, X( I ) ) ).NE.ISGN( I ) ) + $ GO TO 90 + 80 CONTINUE +* REPEATED SIGN VECTOR DETECTED, HENCE ALGORITHM HAS CONVERGED. + GO TO 120 +* + 90 CONTINUE +* TEST FOR CYCLING. + IF( EST.LE.ESTOLD ) + $ GO TO 120 +* + DO 100 I = 1, N + X( I ) = SIGN( ONE, X( I ) ) + ISGN( I ) = NINT( X( I ) ) + 100 CONTINUE + KASE = 2 + JUMP = 4 + RETURN +* +* ................ ENTRY (JUMP = 4) +* X HAS BEEN OVERWRITTEN BY TRANDPOSE(A)*X. +* + 110 CONTINUE + JLAST = J + J = JDAMAX( N, X, 1 ) + IF( ( X( JLAST ).NE.ABS( X( J ) ) ) .AND. ( ITER.LT.ITMAX ) ) THEN + ITER = ITER + 1 + GO TO 50 + END IF +* +* ITERATION COMPLETE. FINAL STAGE. +* + 120 CONTINUE + ALTSGN = ONE + DO 130 I = 1, N + X( I ) = ALTSGN*( ONE+DBLE( I-1 ) / DBLE( N-1 ) ) + ALTSGN = -ALTSGN + 130 CONTINUE + KASE = 1 + JUMP = 5 + RETURN +* +* ................ ENTRY (JUMP = 5) +* X HAS BEEN OVERWRITTEN BY A*X. +* + 140 CONTINUE + TEMP = TWO*( myDASUM( N, X, 1 ) / DBLE( 3*N ) ) + IF( TEMP.GT.EST ) THEN + CALL xDCOPY( N, X, 1, V, 1 ) + EST = TEMP + END IF +* + 150 CONTINUE + KASE = 0 + RETURN +* +* End of myDLACON +* + END + + SUBROUTINE myDLACPY( UPLO, M, N, A, LDA, B, LDB ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* February 29, 1992 +* +* .. Scalar Arguments .. + CHARACTER UPLO + INTEGER LDA, LDB, M, N +* .. +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), B( LDB, * ) +* .. +* +* Purpose +* ======= +* +* DLACPY copies all or part of a two-dimensional matrix A to another +* matrix B. +* +* Arguments +* ========= +* +* UPLO (input) CHARACTER*1 +* Specifies the part of the matrix A to be copied to B. +* = 'U': Upper triangular part +* = 'L': Lower triangular part +* Otherwise: All of the matrix A +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The m by n matrix A. If UPLO = 'U', only the upper triangle +* or trapezoid is accessed; if UPLO = 'L', only the lower +* triangle or trapezoid is accessed. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(1,M). +* +* B (output) DOUBLE PRECISION array, dimension (LDB,N) +* On exit, B = A in the locations specified by UPLO. +* +* LDB (input) INTEGER +* The leading dimension of the array B. LDB >= max(1,M). +* +* ===================================================================== +* +* .. Local Scalars .. + INTEGER I, J +* .. +* .. External Functions .. + LOGICAL myLSAME + EXTERNAL myLSAME +* .. +* .. Intrinsic Functions .. + INTRINSIC MIN +* .. +* .. Executable Statements .. +* + IF( myLSAME( UPLO, 'U' ) ) THEN + DO 20 J = 1, N + DO 10 I = 1, MIN( J, M ) + B( I, J ) = A( I, J ) + 10 CONTINUE + 20 CONTINUE + ELSE IF( myLSAME( UPLO, 'L' ) ) THEN + DO 40 J = 1, N + DO 30 I = J, M + B( I, J ) = A( I, J ) + 30 CONTINUE + 40 CONTINUE + ELSE + DO 60 J = 1, N + DO 50 I = 1, M + B( I, J ) = A( I, J ) + 50 CONTINUE + 60 CONTINUE + END IF + RETURN +* +* End of DLACPY +* + END + + DOUBLE PRECISION FUNCTION myDLAMCH( CMACH ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + CHARACTER CMACH +* .. +* +* Purpose +* ======= +* +* myDLAMCH determines double precision machine parameters. +* +* Arguments +* ========= +* +* CMACH (input) CHARACTER*1 +* Specifies the value to be returned by myDLAMCH: +* = 'E' or 'e', myDLAMCH := eps +* = 'S' or 's , myDLAMCH := sfmin +* = 'B' or 'b', myDLAMCH := base +* = 'P' or 'p', myDLAMCH := eps*base +* = 'N' or 'n', myDLAMCH := t +* = 'R' or 'r', myDLAMCH := rnd +* = 'M' or 'm', myDLAMCH := emin +* = 'U' or 'u', myDLAMCH := rmin +* = 'L' or 'l', myDLAMCH := emax +* = 'O' or 'o', myDLAMCH := rmax +* +* where +* +* eps = relative machine precision +* sfmin = safe minimum, such that 1/sfmin does not overflow +* base = base of the machine +* prec = eps*base +* t = number of (base) digits in the mantissa +* rnd = 1.0 when rounding occurs in addition, 0.0 otherwise +* emin = minimum exponent before (gradual) underflow +* rmin = underflow threshold - base**(emin-1) +* emax = largest exponent before overflow +* rmax = overflow threshold - (base**emax)*(1-eps) +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL FIRST, LRND + INTEGER BETA, IMAX, IMIN, IT + DOUBLE PRECISION BASE, EMAX, EMIN, EPS, PREC, RMACH, RMAX, RMIN, + $ RND, SFMIN, SMALL, T +* .. +* .. External Functions .. + LOGICAL myLSAME + EXTERNAL myLSAME +* .. +* .. External Subroutines .. + EXTERNAL myDLAMC2 +* .. +* .. Save statement .. + SAVE FIRST, EPS, SFMIN, BASE, T, RND, EMIN, RMIN, + $ EMAX, RMAX, PREC +* .. +* .. Data statements .. + DATA FIRST / .TRUE. / +* .. +* .. Executable Statements .. +* + IF( FIRST ) THEN + FIRST = .FALSE. + CALL myDLAMC2( BETA, IT, LRND, EPS, IMIN, RMIN, IMAX, RMAX ) + BASE = BETA + T = IT + IF( LRND ) THEN + RND = ONE + EPS = ( BASE**( 1-IT ) ) / 2 + ELSE + RND = ZERO + EPS = BASE**( 1-IT ) + END IF + PREC = EPS*BASE + EMIN = IMIN + EMAX = IMAX + SFMIN = RMIN + SMALL = ONE / RMAX + IF( SMALL.GE.SFMIN ) THEN +* +* Use SMALL plus a bit, to avoid the possibility of rounding +* causing overflow when computing 1/sfmin. +* + SFMIN = SMALL*( ONE+EPS ) + END IF + END IF +* + IF( myLSAME( CMACH, 'E' ) ) THEN + RMACH = EPS + ELSE IF( myLSAME( CMACH, 'S' ) ) THEN + RMACH = SFMIN + ELSE IF( myLSAME( CMACH, 'B' ) ) THEN + RMACH = BASE + ELSE IF( myLSAME( CMACH, 'P' ) ) THEN + RMACH = PREC + ELSE IF( myLSAME( CMACH, 'N' ) ) THEN + RMACH = T + ELSE IF( myLSAME( CMACH, 'R' ) ) THEN + RMACH = RND + ELSE IF( myLSAME( CMACH, 'M' ) ) THEN + RMACH = EMIN + ELSE IF( myLSAME( CMACH, 'U' ) ) THEN + RMACH = RMIN + ELSE IF( myLSAME( CMACH, 'L' ) ) THEN + RMACH = EMAX + ELSE IF( myLSAME( CMACH, 'O' ) ) THEN + RMACH = RMAX + END IF +* + myDLAMCH = RMACH + RETURN +* +* End of myDLAMCH +* + END +* +************************************************************************ +* + SUBROUTINE myDLAMC1( BETA, T, RND, IEEE1 ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + LOGICAL IEEE1, RND + INTEGER BETA, T +* .. +* +* Purpose +* ======= +* +* myDLAMC1 determines the machine parameters given by BETA, T, RND, and +* IEEE1. +* +* Arguments +* ========= +* +* BETA (output) INTEGER +* The base of the machine. +* +* T (output) INTEGER +* The number of ( BETA ) digits in the mantissa. +* +* RND (output) LOGICAL +* Specifies whether proper rounding ( RND = .TRUE. ) or +* chopping ( RND = .FALSE. ) occurs in addition. This may not +* be a reliable guide to the way in which the machine performs +* its arithmetic. +* +* IEEE1 (output) LOGICAL +* Specifies whether rounding appears to be done in the IEEE +* 'round to nearest' style. +* +* Further Details +* =============== +* +* The routine is based on the routine ENVRON by Malcolm and +* incorporates suggestions by Gentleman and Marovich. See +* +* Malcolm M. A. (1972) Algorithms to reveal properties of +* floating-point arithmetic. Comms. of the ACM, 15, 949-951. +* +* Gentleman W. M. and Marovich S. B. (1974) More on algorithms +* that reveal properties of floating point arithmetic units. +* Comms. of the ACM, 17, 276-277. +* +* ===================================================================== +* +* .. Local Scalars .. + LOGICAL FIRST, LIEEE1, LRND + INTEGER LBETA, LT + DOUBLE PRECISION A, B, C, F, ONE, QTR, SAVEC, T1, T2 +* .. +* .. External Functions .. + DOUBLE PRECISION myDLAMC3 + EXTERNAL myDLAMC3 +* .. +* .. Save statement .. + SAVE FIRST, LIEEE1, LBETA, LRND, LT +* .. +* .. Data statements .. + DATA FIRST / .TRUE. / +* .. +* .. Executable Statements .. +* + IF( FIRST ) THEN + FIRST = .FALSE. + ONE = 1 +* +* LBETA, LIEEE1, LT and LRND are the local values of BETA, +* IEEE1, T and RND. +* +* Throughout this routine we use the function myDLAMC3 to ensure +* that relevant values are stored and not held in registers, or +* are not affected by optimizers. +* +* Compute a = 2.0**m with the smallest positive integer m such +* that +* +* fl( a + 1.0 ) = a. +* + A = 1 + C = 1 +* +*+ WHILE( C.EQ.ONE )LOOP + 10 CONTINUE + IF( C.EQ.ONE ) THEN + A = 2*A + C = myDLAMC3( A, ONE ) + C = myDLAMC3( C, -A ) + GO TO 10 + END IF +*+ END WHILE +* +* Now compute b = 2.0**m with the smallest positive integer m +* such that +* +* fl( a + b ) .gt. a. +* + B = 1 + C = myDLAMC3( A, B ) +* +*+ WHILE( C.EQ.A )LOOP + 20 CONTINUE + IF( C.EQ.A ) THEN + B = 2*B + C = myDLAMC3( A, B ) + GO TO 20 + END IF +*+ END WHILE +* +* Now compute the base. a and c are neighbouring floating point +* numbers in the interval ( beta**t, beta**( t + 1 ) ) and so +* their difference is beta. Adding 0.25 to c is to ensure that it +* is truncated to beta and not ( beta - 1 ). +* + QTR = ONE / 4 + SAVEC = C + C = myDLAMC3( C, -A ) + LBETA = C + QTR +* +* Now determine whether rounding or chopping occurs, by adding a +* bit less than beta/2 and a bit more than beta/2 to a. +* + B = LBETA + F = myDLAMC3( B / 2, -B / 100 ) + C = myDLAMC3( F, A ) + IF( C.EQ.A ) THEN + LRND = .TRUE. + ELSE + LRND = .FALSE. + END IF + F = myDLAMC3( B / 2, B / 100 ) + C = myDLAMC3( F, A ) + IF( ( LRND ) .AND. ( C.EQ.A ) ) + $ LRND = .FALSE. +* +* Try and decide whether rounding is done in the IEEE 'round to +* nearest' style. B/2 is half a unit in the last place of the two +* numbers A and SAVEC. Furthermore, A is even, i.e. has last bit +* zero, and SAVEC is odd. Thus adding B/2 to A should not change +* A, but adding B/2 to SAVEC should change SAVEC. +* + T1 = myDLAMC3( B / 2, A ) + T2 = myDLAMC3( B / 2, SAVEC ) + LIEEE1 = ( T1.EQ.A ) .AND. ( T2.GT.SAVEC ) .AND. LRND +* +* Now find the mantissa, t. It should be the integer part of +* log to the base beta of a, however it is safer to determine t +* by powering. So we find t as the smallest positive integer for +* which +* +* fl( beta**t + 1.0 ) = 1.0. +* + LT = 0 + A = 1 + C = 1 +* +*+ WHILE( C.EQ.ONE )LOOP + 30 CONTINUE + IF( C.EQ.ONE ) THEN + LT = LT + 1 + A = A*LBETA + C = myDLAMC3( A, ONE ) + C = myDLAMC3( C, -A ) + GO TO 30 + END IF +*+ END WHILE +* + END IF +* + BETA = LBETA + T = LT + RND = LRND + IEEE1 = LIEEE1 + RETURN +* +* End of myDLAMC1 +* + END +* +************************************************************************ +* + SUBROUTINE myDLAMC2( BETA, T, RND, EPS, EMIN, RMIN, EMAX, RMAX ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + LOGICAL RND + INTEGER BETA, EMAX, EMIN, T + DOUBLE PRECISION EPS, RMAX, RMIN +* .. +* +* Purpose +* ======= +* +* myDLAMC2 determines the machine parameters specified in its argument +* list. +* +* Arguments +* ========= +* +* BETA (output) INTEGER +* The base of the machine. +* +* T (output) INTEGER +* The number of ( BETA ) digits in the mantissa. +* +* RND (output) LOGICAL +* Specifies whether proper rounding ( RND = .TRUE. ) or +* chopping ( RND = .FALSE. ) occurs in addition. This may not +* be a reliable guide to the way in which the machine performs +* its arithmetic. +* +* EPS (output) DOUBLE PRECISION +* The smallest positive number such that +* +* fl( 1.0 - EPS ) .LT. 1.0, +* +* where fl denotes the computed value. +* +* EMIN (output) INTEGER +* The minimum exponent before (gradual) underflow occurs. +* +* RMIN (output) DOUBLE PRECISION +* The smallest normalized number for the machine, given by +* BASE**( EMIN - 1 ), where BASE is the floating point value +* of BETA. +* +* EMAX (output) INTEGER +* The maximum exponent before overflow occurs. +* +* RMAX (output) DOUBLE PRECISION +* The largest positive number for the machine, given by +* BASE**EMAX * ( 1 - EPS ), where BASE is the floating point +* value of BETA. +* +* Further Details +* =============== +* +* The computation of EPS is based on a routine PARANOIA by +* W. Kahan of the University of California at Berkeley. +* +* ===================================================================== +* +* .. Local Scalars .. + LOGICAL FIRST, IEEE, IWARN, LIEEE1, LRND + INTEGER GNMIN, GPMIN, I, LBETA, LEMAX, LEMIN, LT, + $ NGNMIN, NGPMIN + DOUBLE PRECISION A, B, C, HALF, LEPS, LRMAX, LRMIN, ONE, RBASE, + $ SIXTH, SMALL, THIRD, TWO, ZERO +* .. +* .. External Functions .. + DOUBLE PRECISION myDLAMC3 + EXTERNAL myDLAMC3 +* .. +* .. External Subroutines .. + EXTERNAL myDLAMC1, myDLAMC4, myDLAMC5 +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX, MIN +* .. +* .. Save statement .. + SAVE FIRST, IWARN, LBETA, LEMAX, LEMIN, LEPS, LRMAX, + $ LRMIN, LT +* .. +* .. Data statements .. + DATA FIRST / .TRUE. / , IWARN / .FALSE. / +* .. +* .. Executable Statements .. +* + IF( FIRST ) THEN + FIRST = .FALSE. + ZERO = 0 + ONE = 1 + TWO = 2 +* +* LBETA, LT, LRND, LEPS, LEMIN and LRMIN are the local values of +* BETA, T, RND, EPS, EMIN and RMIN. +* +* Throughout this routine we use the function myDLAMC3 to ensure +* that relevant values are stored and not held in registers, or +* are not affected by optimizers. +* +* myDLAMC1 returns the parameters LBETA, LT, LRND and LIEEE1. +* + CALL myDLAMC1( LBETA, LT, LRND, LIEEE1 ) +* +* Start to find EPS. +* + B = LBETA + A = B**( -LT ) + LEPS = A +* +* Try some tricks to see whether or not this is the correct EPS. +* + B = TWO / 3 + HALF = ONE / 2 + SIXTH = myDLAMC3( B, -HALF ) + THIRD = myDLAMC3( SIXTH, SIXTH ) + B = myDLAMC3( THIRD, -HALF ) + B = myDLAMC3( B, SIXTH ) + B = ABS( B ) + IF( B.LT.LEPS ) + $ B = LEPS +* + LEPS = 1 +* +*+ WHILE( ( LEPS.GT.B ).AND.( B.GT.ZERO ) )LOOP + 10 CONTINUE + IF( ( LEPS.GT.B ) .AND. ( B.GT.ZERO ) ) THEN + LEPS = B + C = myDLAMC3( HALF*LEPS, ( TWO**5 )*( LEPS**2 ) ) + C = myDLAMC3( HALF, -C ) + B = myDLAMC3( HALF, C ) + C = myDLAMC3( HALF, -B ) + B = myDLAMC3( HALF, C ) + GO TO 10 + END IF +*+ END WHILE +* + IF( A.LT.LEPS ) + $ LEPS = A +* +* Computation of EPS complete. +* +* Now find EMIN. Let A = + or - 1, and + or - (1 + BASE**(-3)). +* Keep dividing A by BETA until (gradual) underflow occurs. This +* is detected when we cannot recover the previous A. +* + RBASE = ONE / LBETA + SMALL = ONE + DO 20 I = 1, 3 + SMALL = myDLAMC3( SMALL*RBASE, ZERO ) + 20 CONTINUE + A = myDLAMC3( ONE, SMALL ) + CALL myDLAMC4( NGPMIN, ONE, LBETA ) + CALL myDLAMC4( NGNMIN, -ONE, LBETA ) + CALL myDLAMC4( GPMIN, A, LBETA ) + CALL myDLAMC4( GNMIN, -A, LBETA ) + IEEE = .FALSE. +* + IF( ( NGPMIN.EQ.NGNMIN ) .AND. ( GPMIN.EQ.GNMIN ) ) THEN + IF( NGPMIN.EQ.GPMIN ) THEN + LEMIN = NGPMIN +* ( Non twos-complement machines, no gradual underflow; +* e.g., VAX ) + ELSE IF( ( GPMIN-NGPMIN ).EQ.3 ) THEN + LEMIN = NGPMIN - 1 + LT + IEEE = .TRUE. +* ( Non twos-complement machines, with gradual underflow; +* e.g., IEEE standard followers ) + ELSE + LEMIN = MIN( NGPMIN, GPMIN ) +* ( A guess; no known machine ) + IWARN = .TRUE. + END IF +* + ELSE IF( ( NGPMIN.EQ.GPMIN ) .AND. ( NGNMIN.EQ.GNMIN ) ) THEN + IF( ABS( NGPMIN-NGNMIN ).EQ.1 ) THEN + LEMIN = MAX( NGPMIN, NGNMIN ) +* ( Twos-complement machines, no gradual underflow; +* e.g., CYBER 205 ) + ELSE + LEMIN = MIN( NGPMIN, NGNMIN ) +* ( A guess; no known machine ) + IWARN = .TRUE. + END IF +* + ELSE IF( ( ABS( NGPMIN-NGNMIN ).EQ.1 ) .AND. + $ ( GPMIN.EQ.GNMIN ) ) THEN + IF( ( GPMIN-MIN( NGPMIN, NGNMIN ) ).EQ.3 ) THEN + LEMIN = MAX( NGPMIN, NGNMIN ) - 1 + LT +* ( Twos-complement machines with gradual underflow; +* no known machine ) + ELSE + LEMIN = MIN( NGPMIN, NGNMIN ) +* ( A guess; no known machine ) + IWARN = .TRUE. + END IF +* + ELSE + LEMIN = MIN( NGPMIN, NGNMIN, GPMIN, GNMIN ) +* ( A guess; no known machine ) + IWARN = .TRUE. + END IF +*** +* Comment out this if block if EMIN is ok + IF( IWARN ) THEN + FIRST = .TRUE. + WRITE( 6, FMT = 9999 )LEMIN + END IF +*** +* +* Assume IEEE arithmetic if we found denormalised numbers above, +* or if arithmetic seems to round in the IEEE style, determined +* in routine myDLAMC1. A true IEEE machine should have both things +* true; however, faulty machines may have one or the other. +* + IEEE = IEEE .OR. LIEEE1 +* +* Compute RMIN by successive division by BETA. We could compute +* RMIN as BASE**( EMIN - 1 ), but some machines underflow during +* this computation. +* + LRMIN = 1 + DO 30 I = 1, 1 - LEMIN + LRMIN = myDLAMC3( LRMIN*RBASE, ZERO ) + 30 CONTINUE +* +* Finally, call myDLAMC5 to compute EMAX and RMAX. +* + CALL myDLAMC5( LBETA, LT, LEMIN, IEEE, LEMAX, LRMAX ) + END IF +* + BETA = LBETA + T = LT + RND = LRND + EPS = LEPS + EMIN = LEMIN + RMIN = LRMIN + EMAX = LEMAX + RMAX = LRMAX +* + RETURN +* + 9999 FORMAT( / / ' WARNING. The value EMIN may be incorrect:-', + $ ' EMIN = ', I8, / + $ ' If, after inspection, the value EMIN looks', + $ ' acceptable please comment out ', + $ / ' the IF block as marked within the code of routine', + $ ' myDLAMC2,', / ' otherwise supply EMIN explicitly.', / ) +* +* End of myDLAMC2 +* + END +* +************************************************************************ +* + DOUBLE PRECISION FUNCTION myDLAMC3( A, B ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + DOUBLE PRECISION A, B +* .. +* +* Purpose +* ======= +* +* myDLAMC3 is intended to force A and B to be stored prior to doing +* the addition of A and B , for use in situations where optimizers +* might hold one of these in a register. +* +* Arguments +* ========= +* +* A, B (input) DOUBLE PRECISION +* The values A and B. +* +* ===================================================================== +* +* .. Executable Statements .. +* + myDLAMC3 = A + B +* + RETURN +* +* End of myDLAMC3 +* + END +* +************************************************************************ +* + SUBROUTINE myDLAMC4( EMIN, START, BASE ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + INTEGER BASE, EMIN + DOUBLE PRECISION START +* .. +* +* Purpose +* ======= +* +* myDLAMC4 is a service routine for myDLAMC2. +* +* Arguments +* ========= +* +* EMIN (output) EMIN +* The minimum exponent before (gradual) underflow, computed by +* setting A = START and dividing by BASE until the previous A +* can not be recovered. +* +* START (input) DOUBLE PRECISION +* The starting point for determining EMIN. +* +* BASE (input) INTEGER +* The base of the machine. +* +* ===================================================================== +* +* .. Local Scalars .. + INTEGER I + DOUBLE PRECISION A, B1, B2, C1, C2, D1, D2, ONE, RBASE, ZERO +* .. +* .. External Functions .. + DOUBLE PRECISION myDLAMC3 + EXTERNAL myDLAMC3 +* .. +* .. Executable Statements .. +* + A = START + ONE = 1 + RBASE = ONE / BASE + ZERO = 0 + EMIN = 1 + B1 = myDLAMC3( A*RBASE, ZERO ) + C1 = A + C2 = A + D1 = A + D2 = A +*+ WHILE( ( C1.EQ.A ).AND.( C2.EQ.A ).AND. +* $ ( D1.EQ.A ).AND.( D2.EQ.A ) )LOOP + 10 CONTINUE + IF( ( C1.EQ.A ) .AND. ( C2.EQ.A ) .AND. ( D1.EQ.A ) .AND. + $ ( D2.EQ.A ) ) THEN + EMIN = EMIN - 1 + A = B1 + B1 = myDLAMC3( A / BASE, ZERO ) + C1 = myDLAMC3( B1*BASE, ZERO ) + D1 = ZERO + DO 20 I = 1, BASE + D1 = D1 + B1 + 20 CONTINUE + B2 = myDLAMC3( A*RBASE, ZERO ) + C2 = myDLAMC3( B2 / RBASE, ZERO ) + D2 = ZERO + DO 30 I = 1, BASE + D2 = D2 + B2 + 30 CONTINUE + GO TO 10 + END IF +*+ END WHILE +* + RETURN +* +* End of myDLAMC4 +* + END +* +************************************************************************ +* + SUBROUTINE myDLAMC5( BETA, P, EMIN, IEEE, EMAX, RMAX ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + LOGICAL IEEE + INTEGER BETA, EMAX, EMIN, P + DOUBLE PRECISION RMAX +* .. +* +* Purpose +* ======= +* +* myDLAMC5 attempts to compute RMAX, the largest machine floating-point +* number, without overflow. It assumes that EMAX + abs(EMIN) sum +* approximately to a power of 2. It will fail on machines where this +* assumption does not hold, for example, the Cyber 205 (EMIN = -28625, +* EMAX = 28718). It will also fail if the value supplied for EMIN is +* too large (i.e. too close to zero), probably with overflow. +* +* Arguments +* ========= +* +* BETA (input) INTEGER +* The base of floating-point arithmetic. +* +* P (input) INTEGER +* The number of base BETA digits in the mantissa of a +* floating-point value. +* +* EMIN (input) INTEGER +* The minimum exponent before (gradual) underflow. +* +* IEEE (input) LOGICAL +* A logical flag specifying whether or not the arithmetic +* system is thought to comply with the IEEE standard. +* +* EMAX (output) INTEGER +* The largest exponent before overflow +* +* RMAX (output) DOUBLE PRECISION +* The largest machine floating-point number. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ZERO, ONE + PARAMETER ( ZERO = 0.0D0, ONE = 1.0D0 ) +* .. +* .. Local Scalars .. + INTEGER EXBITS, EXPSUM, I, LEXP, NBITS, TRY, UEXP + DOUBLE PRECISION OLDY, RECBAS, Y, Z +* .. +* .. External Functions .. + DOUBLE PRECISION myDLAMC3 + EXTERNAL myDLAMC3 +* .. +* .. Intrinsic Functions .. + INTRINSIC MOD +* .. +* .. Executable Statements .. +* +* First compute LEXP and UEXP, two powers of 2 that bound +* abs(EMIN). We then assume that EMAX + abs(EMIN) will sum +* approximately to the bound that is closest to abs(EMIN). +* (EMAX is the exponent of the required number RMAX). +* + LEXP = 1 + EXBITS = 1 + 10 CONTINUE + TRY = LEXP*2 + IF( TRY.LE.( -EMIN ) ) THEN + LEXP = TRY + EXBITS = EXBITS + 1 + GO TO 10 + END IF + IF( LEXP.EQ.-EMIN ) THEN + UEXP = LEXP + ELSE + UEXP = TRY + EXBITS = EXBITS + 1 + END IF +* +* Now -LEXP is less than or equal to EMIN, and -UEXP is greater +* than or equal to EMIN. EXBITS is the number of bits needed to +* store the exponent. +* + IF( ( UEXP+EMIN ).GT.( -LEXP-EMIN ) ) THEN + EXPSUM = 2*LEXP + ELSE + EXPSUM = 2*UEXP + END IF +* +* EXPSUM is the exponent range, approximately equal to +* EMAX - EMIN + 1 . +* + EMAX = EXPSUM + EMIN - 1 + NBITS = 1 + EXBITS + P +* +* NBITS is the total number of bits needed to store a +* floating-point number. +* + IF( ( MOD( NBITS, 2 ).EQ.1 ) .AND. ( BETA.EQ.2 ) ) THEN +* +* Either there are an odd number of bits used to store a +* floating-point number, which is unlikely, or some bits are +* not used in the representation of numbers, which is possible, +* (e.g. Cray machines) or the mantissa has an implicit bit, +* (e.g. IEEE machines, Dec Vax machines), which is perhaps the +* most likely. We have to assume the last alternative. +* If this is true, then we need to reduce EMAX by one because +* there must be some way of representing zero in an implicit-bit +* system. On machines like Cray, we are reducing EMAX by one +* unnecessarily. +* + EMAX = EMAX - 1 + END IF +* + IF( IEEE ) THEN +* +* Assume we are on an IEEE machine which reserves one exponent +* for infinity and NaN. +* + EMAX = EMAX - 1 + END IF +* +* Now create RMAX, the largest machine number, which should +* be equal to (1.0 - BETA**(-P)) * BETA**EMAX . +* +* First compute 1.0 - BETA**(-P), being careful that the +* result is less than 1.0 . +* + RECBAS = ONE / BETA + Z = BETA - ONE + Y = ZERO + DO 20 I = 1, P + Z = Z*RECBAS + IF( Y.LT.ONE ) + $ OLDY = Y + Y = myDLAMC3( Y, Z ) + 20 CONTINUE + IF( Y.GE.ONE ) + $ Y = OLDY +* +* Now multiply by BETA**EMAX to get RMAX. +* + DO 30 I = 1, EMAX + Y = myDLAMC3( Y*BETA, ZERO ) + 30 CONTINUE +* + RMAX = Y + RETURN +* +* End of myDLAMC5 +* + END + + DOUBLE PRECISION FUNCTION myDLANGE( NORM, M, N, A, LDA, WORK ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + CHARACTER NORM + INTEGER LDA, M, N +* .. +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), WORK( * ) +* .. +* +* Purpose +* ======= +* +* DLANGE returns the value of the one norm, or the Frobenius norm, or +* the infinity norm, or the element of largest absolute value of a +* real matrix A. +* +* Description +* =========== +* +* DLANGE returns the value +* +* DLANGE = ( max(abs(A(i,j))), NORM = 'M' or 'm' +* ( +* ( norm1(A), NORM = '1', 'O' or 'o' +* ( +* ( normI(A), NORM = 'I' or 'i' +* ( +* ( normF(A), NORM = 'F', 'f', 'E' or 'e' +* +* where norm1 denotes the one norm of a matrix (maximum column sum), +* normI denotes the infinity norm of a matrix (maximum row sum) and +* normF denotes the Frobenius norm of a matrix (square root of sum of +* squares). Note that max(abs(A(i,j))) is not a matrix norm. +* +* Arguments +* ========= +* +* NORM (input) CHARACTER*1 +* Specifies the value to be returned in DLANGE as described +* above. +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0. When M = 0, +* DLANGE is set to zero. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0. When N = 0, +* DLANGE is set to zero. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The m by n matrix A. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(M,1). +* +* WORK (workspace) DOUBLE PRECISION array, dimension (LWORK), +* where LWORK >= M when NORM = 'I'; otherwise, WORK is not +* referenced. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER I, J + DOUBLE PRECISION SCALE, SUM, VALUE +* .. +* .. External Subroutines .. + EXTERNAL myDLASSQ +* .. +* .. External Functions .. + LOGICAL myLSAME + EXTERNAL myLSAME +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX, MIN, SQRT +* .. +* .. Executable Statements .. +* + IF( MIN( M, N ).EQ.0 ) THEN + VALUE = ZERO + ELSE IF( myLSAME( NORM, 'M' ) ) THEN +* +* Find max(abs(A(i,j))). +* + VALUE = ZERO + DO 20 J = 1, N + DO 10 I = 1, M + VALUE = MAX( VALUE, ABS( A( I, J ) ) ) + 10 CONTINUE + 20 CONTINUE + ELSE IF( ( myLSAME( NORM, 'O' ) ) .OR. ( NORM.EQ.'1' ) ) THEN +* +* Find norm1(A). +* + VALUE = ZERO + DO 40 J = 1, N + SUM = ZERO + DO 30 I = 1, M + SUM = SUM + ABS( A( I, J ) ) + 30 CONTINUE + VALUE = MAX( VALUE, SUM ) + 40 CONTINUE + ELSE IF( myLSAME( NORM, 'I' ) ) THEN +* +* Find normI(A). +* + DO 50 I = 1, M + WORK( I ) = ZERO + 50 CONTINUE + DO 70 J = 1, N + DO 60 I = 1, M + WORK( I ) = WORK( I ) + ABS( A( I, J ) ) + 60 CONTINUE + 70 CONTINUE + VALUE = ZERO + DO 80 I = 1, M + VALUE = MAX( VALUE, WORK( I ) ) + 80 CONTINUE + ELSE IF((myLSAME( NORM, 'F' )) .OR. (myLSAME( NORM, 'E' ))) THEN +* +* Find normF(A). +* + SCALE = ZERO + SUM = ONE + DO 90 J = 1, N + CALL myDLASSQ( M, A( 1, J ), 1, SCALE, SUM ) + 90 CONTINUE + VALUE = SCALE*SQRT( SUM ) + END IF +* + myDLANGE = VALUE + RETURN +* +* End of DLANGE +* + END + + DOUBLE PRECISION FUNCTION myDLANTR(NORM, UPLO, DIAG, M, N, A, LDA, + $ WORK ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* October 31, 1992 +* +* .. Scalar Arguments .. + CHARACTER DIAG, NORM, UPLO + INTEGER LDA, M, N +* .. +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), WORK( * ) +* .. +* +* Purpose +* ======= +* +* DLANTR returns the value of the one norm, or the Frobenius norm, or +* the infinity norm, or the element of largest absolute value of a +* trapezoidal or triangular matrix A. +* +* Description +* =========== +* +* DLANTR returns the value +* +* DLANTR = ( max(abs(A(i,j))), NORM = 'M' or 'm' +* ( +* ( norm1(A), NORM = '1', 'O' or 'o' +* ( +* ( normI(A), NORM = 'I' or 'i' +* ( +* ( normF(A), NORM = 'F', 'f', 'E' or 'e' +* +* where norm1 denotes the one norm of a matrix (maximum column sum), +* normI denotes the infinity norm of a matrix (maximum row sum) and +* normF denotes the Frobenius norm of a matrix (square root of sum of +* squares). Note that max(abs(A(i,j))) is not a matrix norm. +* +* Arguments +* ========= +* +* NORM (input) CHARACTER*1 +* Specifies the value to be returned in DLANTR as described +* above. +* +* UPLO (input) CHARACTER*1 +* Specifies whether the matrix A is upper or lower trapezoidal. +* = 'U': Upper trapezoidal +* = 'L': Lower trapezoidal +* Note that A is triangular instead of trapezoidal if M = N. +* +* DIAG (input) CHARACTER*1 +* Specifies whether or not the matrix A has unit diagonal. +* = 'N': Non-unit diagonal +* = 'U': Unit diagonal +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0, and if +* UPLO = 'U', M <= N. When M = 0, DLANTR is set to zero. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0, and if +* UPLO = 'L', N <= M. When N = 0, DLANTR is set to zero. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The trapezoidal matrix A (A is triangular if M = N). +* If UPLO = 'U', the leading m by n upper trapezoidal part of +* the array A contains the upper trapezoidal matrix, and the +* strictly lower triangular part of A is not referenced. +* If UPLO = 'L', the leading m by n lower trapezoidal part of +* the array A contains the lower trapezoidal matrix, and the +* strictly upper triangular part of A is not referenced. Note +* that when DIAG = 'U', the diagonal elements of A are not +* referenced and are assumed to be one. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(M,1). +* +* WORK (workspace) DOUBLE PRECISION array, dimension (LWORK), +* where LWORK >= M when NORM = 'I'; otherwise, WORK is not +* referenced. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL UDIAG + INTEGER I, J + DOUBLE PRECISION SCALE, SUM, VALUE +* .. +* .. External Subroutines .. + EXTERNAL myDLASSQ +* .. +* .. External Functions .. + LOGICAL myLSAME + EXTERNAL myLSAME +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX, MIN, SQRT +* .. +* .. Executable Statements .. +* + IF( MIN( M, N ).EQ.0 ) THEN + VALUE = ZERO + ELSE IF( myLSAME( NORM, 'M' ) ) THEN +* +* Find max(abs(A(i,j))). +* + IF( myLSAME( DIAG, 'U' ) ) THEN + VALUE = ONE + IF( myLSAME( UPLO, 'U' ) ) THEN + DO 20 J = 1, N + DO 10 I = 1, MIN( M, J-1 ) + VALUE = MAX( VALUE, ABS( A( I, J ) ) ) + 10 CONTINUE + 20 CONTINUE + ELSE + DO 40 J = 1, N + DO 30 I = J + 1, M + VALUE = MAX( VALUE, ABS( A( I, J ) ) ) + 30 CONTINUE + 40 CONTINUE + END IF + ELSE + VALUE = ZERO + IF( myLSAME( UPLO, 'U' ) ) THEN + DO 60 J = 1, N + DO 50 I = 1, MIN( M, J ) + VALUE = MAX( VALUE, ABS( A( I, J ) ) ) + 50 CONTINUE + 60 CONTINUE + ELSE + DO 80 J = 1, N + DO 70 I = J, M + VALUE = MAX( VALUE, ABS( A( I, J ) ) ) + 70 CONTINUE + 80 CONTINUE + END IF + END IF + ELSE IF( ( myLSAME( NORM, 'O' ) ) .OR. ( NORM.EQ.'1' ) ) THEN +* +* Find norm1(A). +* + VALUE = ZERO + UDIAG = myLSAME( DIAG, 'U' ) + IF( myLSAME( UPLO, 'U' ) ) THEN + DO 110 J = 1, N + IF( ( UDIAG ) .AND. ( J.LE.M ) ) THEN + SUM = ONE + DO 90 I = 1, J - 1 + SUM = SUM + ABS( A( I, J ) ) + 90 CONTINUE + ELSE + SUM = ZERO + DO 100 I = 1, MIN( M, J ) + SUM = SUM + ABS( A( I, J ) ) + 100 CONTINUE + END IF + VALUE = MAX( VALUE, SUM ) + 110 CONTINUE + ELSE + DO 140 J = 1, N + IF( UDIAG ) THEN + SUM = ONE + DO 120 I = J + 1, M + SUM = SUM + ABS( A( I, J ) ) + 120 CONTINUE + ELSE + SUM = ZERO + DO 130 I = J, M + SUM = SUM + ABS( A( I, J ) ) + 130 CONTINUE + END IF + VALUE = MAX( VALUE, SUM ) + 140 CONTINUE + END IF + ELSE IF( myLSAME( NORM, 'I' ) ) THEN +* +* Find normI(A). +* + IF( myLSAME( UPLO, 'U' ) ) THEN + IF( myLSAME( DIAG, 'U' ) ) THEN + DO 150 I = 1, M + WORK( I ) = ONE + 150 CONTINUE + DO 170 J = 1, N + DO 160 I = 1, MIN( M, J-1 ) + WORK( I ) = WORK( I ) + ABS( A( I, J ) ) + 160 CONTINUE + 170 CONTINUE + ELSE + DO 180 I = 1, M + WORK( I ) = ZERO + 180 CONTINUE + DO 200 J = 1, N + DO 190 I = 1, MIN( M, J ) + WORK( I ) = WORK( I ) + ABS( A( I, J ) ) + 190 CONTINUE + 200 CONTINUE + END IF + ELSE + IF( myLSAME( DIAG, 'U' ) ) THEN + DO 210 I = 1, N + WORK( I ) = ONE + 210 CONTINUE + DO 220 I = N + 1, M + WORK( I ) = ZERO + 220 CONTINUE + DO 240 J = 1, N + DO 230 I = J + 1, M + WORK( I ) = WORK( I ) + ABS( A( I, J ) ) + 230 CONTINUE + 240 CONTINUE + ELSE + DO 250 I = 1, M + WORK( I ) = ZERO + 250 CONTINUE + DO 270 J = 1, N + DO 260 I = J, M + WORK( I ) = WORK( I ) + ABS( A( I, J ) ) + 260 CONTINUE + 270 CONTINUE + END IF + END IF + VALUE = ZERO + DO 280 I = 1, M + VALUE = MAX( VALUE, WORK( I ) ) + 280 CONTINUE + ELSE IF((myLSAME( NORM, 'F' )) .OR. (myLSAME( NORM, 'E' ))) THEN +* +* Find normF(A). +* + IF( myLSAME( UPLO, 'U' ) ) THEN + IF( myLSAME( DIAG, 'U' ) ) THEN + SCALE = ONE + SUM = MIN( M, N ) + DO 290 J = 2, N + CALL myDLASSQ(MIN(M, J-1), A(1, J), 1, SCALE, SUM) + 290 CONTINUE + ELSE + SCALE = ZERO + SUM = ONE + DO 300 J = 1, N + CALL myDLASSQ( MIN( M, J ), A( 1, J ), 1, SCALE, SUM ) + 300 CONTINUE + END IF + ELSE + IF( myLSAME( DIAG, 'U' ) ) THEN + SCALE = ONE + SUM = MIN( M, N ) + DO 310 J = 1, N + CALL myDLASSQ( M-J, A( MIN( M, J+1 ), J ), 1, SCALE, + $ SUM ) + 310 CONTINUE + ELSE + SCALE = ZERO + SUM = ONE + DO 320 J = 1, N + CALL myDLASSQ( M-J+1, A( J, J ), 1, SCALE, SUM ) + 320 CONTINUE + END IF + END IF + VALUE = SCALE*SQRT( SUM ) + END IF +* + myDLANTR = VALUE + RETURN +* +* End of DLANTR +* + END + + SUBROUTINE myDLAQGE( M, N, A, LDA, R, C, ROWCND, COLCND, AMAX, + $ EQUED ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* February 29, 1992 +* +* .. Scalar Arguments .. + CHARACTER EQUED + INTEGER LDA, M, N + DOUBLE PRECISION AMAX, COLCND, ROWCND +* .. +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), C( * ), R( * ) +* .. +* +* Purpose +* ======= +* +* DLAQGE equilibrates a general M by N matrix A using the row and +* scaling factors in the vectors R and C. +* +* Arguments +* ========= +* +* M (input) INTEGER +* The number of rows of the matrix A. M >= 0. +* +* N (input) INTEGER +* The number of columns of the matrix A. N >= 0. +* +* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) +* On entry, the M by N matrix A. +* On exit, the equilibrated matrix. See EQUED for the form of +* the equilibrated matrix. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max(M,1). +* +* R (input) DOUBLE PRECISION array, dimension (M) +* The row scale factors for A. +* +* C (input) DOUBLE PRECISION array, dimension (N) +* The column scale factors for A. +* +* ROWCND (input) DOUBLE PRECISION +* Ratio of the smallest R(i) to the largest R(i). +* +* COLCND (input) DOUBLE PRECISION +* Ratio of the smallest C(i) to the largest C(i). +* +* AMAX (input) DOUBLE PRECISION +* Absolute value of largest matrix entry. +* +* EQUED (output) CHARACTER*1 +* Specifies the form of equilibration that was done. +* = 'N': No equilibration +* = 'R': Row equilibration, i.e., A has been premultiplied by +* diag(R). +* = 'C': Column equilibration, i.e., A has been postmultiplied +* by diag(C). +* = 'B': Both row and column equilibration, i.e., A has been +* replaced by diag(R) * A * diag(C). +* +* Internal Parameters +* =================== +* +* THRESH is a threshold value used to decide if row or column scaling +* should be done based on the ratio of the row or column scaling +* factors. If ROWCND < THRESH, row scaling is done, and if +* COLCND < THRESH, column scaling is done. +* +* LARGE and SMALL are threshold values used to decide if row scaling +* should be done based on the absolute size of the largest matrix +* element. If AMAX > LARGE or AMAX < SMALL, row scaling is done. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, THRESH + PARAMETER ( ONE = 1.0D+0, THRESH = 0.1D+0 ) +* .. +* .. Local Scalars .. + INTEGER I, J + DOUBLE PRECISION CJ, LARGE, SMALL +* .. +* .. External Functions .. + DOUBLE PRECISION myDLAMCH + EXTERNAL myDLAMCH +* .. +* .. Executable Statements .. +* +* Quick return if possible +* + IF( M.LE.0 .OR. N.LE.0 ) THEN + EQUED = 'N' + RETURN + END IF +* +* Initialize LARGE and SMALL. +* + SMALL = myDLAMCH( 'Safe minimum' ) / myDLAMCH( 'Precision' ) + LARGE = ONE / SMALL +* + IF( ROWCND.GE.THRESH .AND. AMAX.GE.SMALL .AND. AMAX.LE.LARGE ) + $ THEN +* +* No row scaling +* + IF( COLCND.GE.THRESH ) THEN +* +* No column scaling +* + EQUED = 'N' + ELSE +* +* Column scaling +* + DO 20 J = 1, N + CJ = C( J ) + DO 10 I = 1, M + A( I, J ) = CJ*A( I, J ) + 10 CONTINUE + 20 CONTINUE + EQUED = 'C' + END IF + ELSE IF( COLCND.GE.THRESH ) THEN +* +* Row scaling, no column scaling +* + DO 40 J = 1, N + DO 30 I = 1, M + A( I, J ) = R( I )*A( I, J ) + 30 CONTINUE + 40 CONTINUE + EQUED = 'R' + ELSE +* +* Row and column scaling +* + DO 60 J = 1, N + CJ = C( J ) + DO 50 I = 1, M + A( I, J ) = CJ*R( I )*A( I, J ) + 50 CONTINUE + 60 CONTINUE + EQUED = 'B' + END IF +* + RETURN +* +* End of DLAQGE +* + END + + SUBROUTINE myDLASSQ( N, X, INCX, SCALE, SUMSQ ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1999 +* +* .. Scalar Arguments .. + INTEGER INCX, N + DOUBLE PRECISION SCALE, SUMSQ +* .. +* .. Array Arguments .. + DOUBLE PRECISION X( * ) +* .. +* +* Purpose +* ======= +* +* myDLASSQ returns the values scl and smsq such that +* +* ( scl**2 )*smsq = x( 1 )**2 +...+ x( n )**2 + ( scale**2 )*sumsq, +* +* where x( i ) = X( 1 + ( i - 1 )*INCX ). The value of sumsq is +* assumed to be non-negative and scl returns the value +* +* scl = max( scale, abs( x( i ) ) ). +* +* scale and sumsq must be supplied in SCALE and SUMSQ and +* scl and smsq are overwritten on SCALE and SUMSQ respectively. +* +* The routine makes only one pass through the vector x. +* +* Arguments +* ========= +* +* N (input) INTEGER +* The number of elements to be used from the vector X. +* +* X (input) DOUBLE PRECISION array, dimension (N) +* The vector for which a scaled sum of squares is computed. +* x( i ) = X( 1 + ( i - 1 )*INCX ), 1 <= i <= n. +* +* INCX (input) INTEGER +* The increment between successive values of the vector X. +* INCX > 0. +* +* SCALE (input/output) DOUBLE PRECISION +* On entry, the value scale in the equation above. +* On exit, SCALE is overwritten with scl , the scaling factor +* for the sum of squares. +* +* SUMSQ (input/output) DOUBLE PRECISION +* On entry, the value sumsq in the equation above. +* On exit, SUMSQ is overwritten with smsq , the basic sum of +* squares from which scl has been factored out. +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ZERO + PARAMETER ( ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + INTEGER IX + DOUBLE PRECISION ABSXI +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS +* .. +* .. Executable Statements .. +* + IF( N.GT.0 ) THEN + DO 10 IX = 1, 1 + ( N-1 )*INCX, INCX + IF( X( IX ).NE.ZERO ) THEN + ABSXI = ABS( X( IX ) ) + IF( SCALE.LT.ABSXI ) THEN + SUMSQ = 1 + SUMSQ*( SCALE / ABSXI )**2 + SCALE = ABSXI + ELSE + SUMSQ = SUMSQ + ( ABSXI / SCALE )**2 + END IF + END IF + 10 CONTINUE + END IF + RETURN +* +* End of myDLASSQ +* + END + SUBROUTINE myDLASWP( N, A, LDA, K1, K2, IPIV, INCX ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1999 +* +* .. Scalar Arguments .. + INTEGER INCX, K1, K2, LDA, N +* .. +* .. Array Arguments .. + INTEGER IPIV( * ) + DOUBLE PRECISION A( LDA, * ) +* .. +* +* Purpose +* ======= +* +* myDLASWP performs a series of row interchanges on the matrix A. +* One row interchange is initiated for each of rows K1 through K2 of A. +* +* Arguments +* ========= +* +* N (input) INTEGER +* The number of columns of the matrix A. +* +* A (input/output) DOUBLE PRECISION array, dimension (LDA,N) +* On entry, the matrix of column dimension N to which the row +* interchanges will be applied. +* On exit, the permuted matrix. +* +* LDA (input) INTEGER +* The leading dimension of the array A. +* +* K1 (input) INTEGER +* The first element of IPIV for which a row interchange will +* be done. +* +* K2 (input) INTEGER +* The last element of IPIV for which a row interchange will +* be done. +* +* IPIV (input) INTEGER array, dimension (M*abs(INCX)) +* The vector of pivot indices. Only the elements in positions +* K1 through K2 of IPIV are accessed. +* IPIV(K) = L implies rows K and L are to be interchanged. +* +* INCX (input) INTEGER +* The increment between successive values of IPIV. If IPIV +* is negative, the pivots are applied in reverse order. +* +* Further Details +* =============== +* +* Modified by +* R. C. Whaley, Computer Science Dept., Univ. of Tenn., Knoxville, USA +* +* ===================================================================== +* +* .. Local Scalars .. + INTEGER I, I1, I2, INC, IP, IX, IX0, J, K, N32 + DOUBLE PRECISION TEMP +* .. +* .. Executable Statements .. +* +* Interchange row I with row IPIV(I) for each of rows K1 through K2. +* + IF( INCX.GT.0 ) THEN + IX0 = K1 + I1 = K1 + I2 = K2 + INC = 1 + ELSE IF( INCX.LT.0 ) THEN + IX0 = 1 + ( 1-K2 )*INCX + I1 = K2 + I2 = K1 + INC = -1 + ELSE + RETURN + END IF +* + N32 = ( N / 32 )*32 + IF( N32.NE.0 ) THEN + DO 30 J = 1, N32, 32 + IX = IX0 + DO 20 I = I1, I2, INC + IP = IPIV( IX ) + IF( IP.NE.I ) THEN + DO 10 K = J, J + 31 + TEMP = A( I, K ) + A( I, K ) = A( IP, K ) + A( IP, K ) = TEMP + 10 CONTINUE + END IF + IX = IX + INCX + 20 CONTINUE + 30 CONTINUE + END IF + IF( N32.NE.N ) THEN + N32 = N32 + 1 + IX = IX0 + DO 50 I = I1, I2, INC + IP = IPIV( IX ) + IF( IP.NE.I ) THEN + DO 40 K = N32, N + TEMP = A( I, K ) + A( I, K ) = A( IP, K ) + A( IP, K ) = TEMP + 40 CONTINUE + END IF + IX = IX + INCX + 50 CONTINUE + END IF +* + RETURN +* +* End of myDLASWP +* + END + + SUBROUTINE myDLATRS( UPLO, TRANS, DIAG, NORMIN,N,A,LDA,X,SCALE, + $ CNORM, INFO ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1992 +* +* .. Scalar Arguments .. + CHARACTER DIAG, NORMIN, TRANS, UPLO + INTEGER INFO, LDA, N + DOUBLE PRECISION SCALE +* .. +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), CNORM( * ), X( * ) +* .. +* +* Purpose +* ======= +* +* myDLATRS solves one of the triangular systems +* +* A *x = s*b or A'*x = s*b +* +* with scaling to prevent overflow. Here A is an upper or lower +* triangular matrix, A' denotes the transpose of A, x and b are +* n-element vectors, and s is a scaling factor, usually less than +* or equal to 1, chosen so that the components of x will be less than +* the overflow threshold. If the unscaled problem will not cause +* overflow, the Level 2 BLAS routine myDTRSV is called. If the matrix A +* is singular (A(j,j) = 0 for some j), then s is set to 0 and a +* non-trivial solution to A*x = 0 is returned. +* +* Arguments +* ========= +* +* UPLO (input) CHARACTER*1 +* Specifies whether the matrix A is upper or lower triangular. +* = 'U': Upper triangular +* = 'L': Lower triangular +* +* TRANS (input) CHARACTER*1 +* Specifies the operation applied to A. +* = 'N': Solve A * x = s*b (No transpose) +* = 'T': Solve A'* x = s*b (Transpose) +* = 'C': Solve A'* x = s*b (Conjugate transpose = Transpose) +* +* DIAG (input) CHARACTER*1 +* Specifies whether or not the matrix A is unit triangular. +* = 'N': Non-unit triangular +* = 'U': Unit triangular +* +* NORMIN (input) CHARACTER*1 +* Specifies whether CNORM has been set or not. +* = 'Y': CNORM contains the column norms on entry +* = 'N': CNORM is not set on entry. On exit, the norms will +* be computed and stored in CNORM. +* +* N (input) INTEGER +* The order of the matrix A. N >= 0. +* +* A (input) DOUBLE PRECISION array, dimension (LDA,N) +* The triangular matrix A. If UPLO = 'U', the leading n by n +* upper triangular part of the array A contains the upper +* triangular matrix, and the strictly lower triangular part of +* A is not referenced. If UPLO = 'L', the leading n by n lower +* triangular part of the array A contains the lower triangular +* matrix, and the strictly upper triangular part of A is not +* referenced. If DIAG = 'U', the diagonal elements of A are +* also not referenced and are assumed to be 1. +* +* LDA (input) INTEGER +* The leading dimension of the array A. LDA >= max (1,N). +* +* X (input/output) DOUBLE PRECISION array, dimension (N) +* On entry, the right hand side b of the triangular system. +* On exit, X is overwritten by the solution vector x. +* +* SCALE (output) DOUBLE PRECISION +* The scaling factor s for the triangular system +* A * x = s*b or A'* x = s*b. +* If SCALE = 0, the matrix A is singular or badly scaled, and +* the vector x is an exact or approximate solution to A*x = 0. +* +* CNORM (input or output) DOUBLE PRECISION array, dimension (N) +* +* If NORMIN = 'Y', CNORM is an input argument and CNORM(j) +* contains the norm of the off-diagonal part of the j-th column +* of A. If TRANS = 'N', CNORM(j) must be greater than or equal +* to the infinity-norm, and if TRANS = 'T' or 'C', CNORM(j) +* must be greater than or equal to the 1-norm. +* +* If NORMIN = 'N', CNORM is an output argument and CNORM(j) +* returns the 1-norm of the offdiagonal part of the j-th column +* of A. +* +* INFO (output) INTEGER +* = 0: successful exit +* < 0: if INFO = -k, the k-th argument had an illegal value +* +* Further Details +* ======= ======= +* +* A rough bound on x is computed; if that is less than overflow, myDTRSV +* is called, otherwise, specific code is used which checks for possible +* overflow or divide-by-zero at every operation. +* +* A columnwise scheme is used for solving A*x = b. The basic algorithm +* if A is lower triangular is +* +* x[1:n] := b[1:n] +* for j = 1, ..., n +* x(j) := x(j) / A(j,j) +* x[j+1:n] := x[j+1:n] - x(j) * A[j+1:n,j] +* end +* +* Define bounds on the components of x after j iterations of the loop: +* M(j) = bound on x[1:j] +* G(j) = bound on x[j+1:n] +* Initially, let M(0) = 0 and G(0) = max{x(i), i=1,...,n}. +* +* Then for iteration j+1 we have +* M(j+1) <= G(j) / | A(j+1,j+1) | +* G(j+1) <= G(j) + M(j+1) * | A[j+2:n,j+1] | +* <= G(j) ( 1 + CNORM(j+1) / | A(j+1,j+1) | ) +* +* where CNORM(j+1) is greater than or equal to the infinity-norm of +* column j+1 of A, not counting the diagonal. Hence +* +* G(j) <= G(0) product ( 1 + CNORM(i) / | A(i,i) | ) +* 1<=i<=j +* and +* +* |x(j)| <= ( G(0) / |A(j,j)| ) product ( 1 + CNORM(i) / |A(i,i)| ) +* 1<=i< j +* +* Since |x(j)| <= M(j), we use the Level 2 BLAS routine myDTRSV if the +* reciprocal of the largest M(j), j=1,..,n, is larger than +* max(underflow, 1/overflow). +* +* The bound on x(j) is also used to determine when a step in the +* columnwise method can be performed without fear of overflow. If +* the computed bound is greater than a large constant, x is scaled to +* prevent overflow, but if the bound overflows, x is set to 0, x(j) to +* 1, and scale to 0, and a non-trivial solution to A*x = 0 is found. +* +* Similarly, a row-wise scheme is used to solve A'*x = b. The basic +* algorithm for A upper triangular is +* +* for j = 1, ..., n +* x(j) := ( b(j) - A[1:j-1,j]' * x[1:j-1] ) / A(j,j) +* end +* +* We simultaneously compute two bounds +* G(j) = bound on ( b(i) - A[1:i-1,i]' * x[1:i-1] ), 1<=i<=j +* M(j) = bound on x(i), 1<=i<=j +* +* The initial values are G(0) = 0, M(0) = max{b(i), i=1,..,n}, and we +* add the constraint G(j) >= G(j-1) and M(j) >= M(j-1) for j >= 1. +* Then the bound on x(j) is +* +* M(j) <= M(j-1) * ( 1 + CNORM(j) ) / | A(j,j) | +* +* <= M(0) * product ( ( 1 + CNORM(i) ) / |A(i,i)| ) +* 1<=i<=j +* +* and we can safely call myDTRSV if 1/M(n) and 1/G(n) are both greater +* than max(underflow, 1/overflow). +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ZERO, HALF, ONE + PARAMETER ( ZERO = 0.0D+0, HALF = 0.5D+0, ONE = 1.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL NOTRAN, NOUNIT, UPPER + INTEGER I, IMAX, J, JFIRST, JINC, JLAST + DOUBLE PRECISION BIGNUM, GROW, REC, SMLNUM, SUMJ, TJJ, TJJS, + $ TMAX, TSCAL, USCAL, XBND, XJ, XMAX +* .. +* .. External Functions .. + LOGICAL myLSAME + INTEGER JDAMAX + DOUBLE PRECISION myDASUM, myDDOT, myDLAMCH + EXTERNAL myLSAME, JDAMAX, myDASUM, myDDOT, myDLAMCH +* .. +* .. External Subroutines .. + EXTERNAL xDAXPY, xDSCAL, myDTRSV, myXERBLA +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS, MAX, MIN +* .. +* .. Executable Statements .. +* + INFO = 0 + UPPER = myLSAME( UPLO, 'U' ) + NOTRAN = myLSAME( TRANS, 'N' ) + NOUNIT = myLSAME( DIAG, 'N' ) +* +* Test the input parameters. +* + IF( .NOT.UPPER .AND. .NOT.myLSAME( UPLO, 'L' ) ) THEN + INFO = -1 + ELSE IF( .NOT.NOTRAN .AND. .NOT.myLSAME( TRANS, 'T' ) .AND. .NOT. + $ myLSAME( TRANS, 'C' ) ) THEN + INFO = -2 + ELSE IF( .NOT.NOUNIT .AND. .NOT.myLSAME( DIAG, 'U' ) ) THEN + INFO = -3 + ELSE IF( .NOT.myLSAME( NORMIN, 'Y' ) .AND. .NOT. + $ myLSAME( NORMIN, 'N' ) ) THEN + INFO = -4 + ELSE IF( N.LT.0 ) THEN + INFO = -5 + ELSE IF( LDA.LT.MAX( 1, N ) ) THEN + INFO = -7 + END IF + IF( INFO.NE.0 ) THEN + CALL myXERBLA( 'DLATRS', -INFO ) + RETURN + END IF +* +* Quick return if possible +* + IF( N.EQ.0 ) + $ RETURN +* +* Determine machine dependent parameters to control overflow. +* + SMLNUM = myDLAMCH( 'Safe minimum' ) / myDLAMCH( 'Precision' ) + BIGNUM = ONE / SMLNUM + SCALE = ONE +* + IF( myLSAME( NORMIN, 'N' ) ) THEN +* +* Compute the 1-norm of each column, not including the diagonal. +* + IF( UPPER ) THEN +* +* A is upper triangular. +* + DO 10 J = 1, N + CNORM( J ) = myDASUM( J-1, A( 1, J ), 1 ) + 10 CONTINUE + ELSE +* +* A is lower triangular. +* + DO 20 J = 1, N - 1 + CNORM( J ) = myDASUM( N-J, A( J+1, J ), 1 ) + 20 CONTINUE + CNORM( N ) = ZERO + END IF + END IF +* +* Scale the column norms by TSCAL if the maximum element in CNORM is +* greater than BIGNUM. +* + IMAX = JDAMAX( N, CNORM, 1 ) + TMAX = CNORM( IMAX ) + IF( TMAX.LE.BIGNUM ) THEN + TSCAL = ONE + ELSE + TSCAL = ONE / ( SMLNUM*TMAX ) + CALL xDSCAL( N, TSCAL, CNORM, 1 ) + END IF +* +* Compute a bound on the computed solution vector to see if the +* Level 2 BLAS routine myDTRSV can be used. +* + J = JDAMAX( N, X, 1 ) + XMAX = ABS( X( J ) ) + XBND = XMAX + IF( NOTRAN ) THEN +* +* Compute the growth in A * x = b. +* + IF( UPPER ) THEN + JFIRST = N + JLAST = 1 + JINC = -1 + ELSE + JFIRST = 1 + JLAST = N + JINC = 1 + END IF +* + IF( TSCAL.NE.ONE ) THEN + GROW = ZERO + GO TO 50 + END IF +* + IF( NOUNIT ) THEN +* +* A is non-unit triangular. +* +* Compute GROW = 1/G(j) and XBND = 1/M(j). +* Initially, G(0) = max{x(i), i=1,...,n}. +* + GROW = ONE / MAX( XBND, SMLNUM ) + XBND = GROW + DO 30 J = JFIRST, JLAST, JINC +* +* Exit the loop if the growth factor is too small. +* + IF( GROW.LE.SMLNUM ) + $ GO TO 50 +* +* M(j) = G(j-1) / abs(A(j,j)) +* + TJJ = ABS( A( J, J ) ) + XBND = MIN( XBND, MIN( ONE, TJJ )*GROW ) + IF( TJJ+CNORM( J ).GE.SMLNUM ) THEN +* +* G(j) = G(j-1)*( 1 + CNORM(j) / abs(A(j,j)) ) +* + GROW = GROW*( TJJ / ( TJJ+CNORM( J ) ) ) + ELSE +* +* G(j) could overflow, set GROW to 0. +* + GROW = ZERO + END IF + 30 CONTINUE + GROW = XBND + ELSE +* +* A is unit triangular. +* +* Compute GROW = 1/G(j), where G(0) = max{x(i), i=1,...,n}. +* + GROW = MIN( ONE, ONE / MAX( XBND, SMLNUM ) ) + DO 40 J = JFIRST, JLAST, JINC +* +* Exit the loop if the growth factor is too small. +* + IF( GROW.LE.SMLNUM ) + $ GO TO 50 +* +* G(j) = G(j-1)*( 1 + CNORM(j) ) +* + GROW = GROW*( ONE / ( ONE+CNORM( J ) ) ) + 40 CONTINUE + END IF + 50 CONTINUE +* + ELSE +* +* Compute the growth in A' * x = b. +* + IF( UPPER ) THEN + JFIRST = 1 + JLAST = N + JINC = 1 + ELSE + JFIRST = N + JLAST = 1 + JINC = -1 + END IF +* + IF( TSCAL.NE.ONE ) THEN + GROW = ZERO + GO TO 80 + END IF +* + IF( NOUNIT ) THEN +* +* A is non-unit triangular. +* +* Compute GROW = 1/G(j) and XBND = 1/M(j). +* Initially, M(0) = max{x(i), i=1,...,n}. +* + GROW = ONE / MAX( XBND, SMLNUM ) + XBND = GROW + DO 60 J = JFIRST, JLAST, JINC +* +* Exit the loop if the growth factor is too small. +* + IF( GROW.LE.SMLNUM ) + $ GO TO 80 +* +* G(j) = max( G(j-1), M(j-1)*( 1 + CNORM(j) ) ) +* + XJ = ONE + CNORM( J ) + GROW = MIN( GROW, XBND / XJ ) +* +* M(j) = M(j-1)*( 1 + CNORM(j) ) / abs(A(j,j)) +* + TJJ = ABS( A( J, J ) ) + IF( XJ.GT.TJJ ) + $ XBND = XBND*( TJJ / XJ ) + 60 CONTINUE + GROW = MIN( GROW, XBND ) + ELSE +* +* A is unit triangular. +* +* Compute GROW = 1/G(j), where G(0) = max{x(i), i=1,...,n}. +* + GROW = MIN( ONE, ONE / MAX( XBND, SMLNUM ) ) + DO 70 J = JFIRST, JLAST, JINC +* +* Exit the loop if the growth factor is too small. +* + IF( GROW.LE.SMLNUM ) + $ GO TO 80 +* +* G(j) = ( 1 + CNORM(j) )*G(j-1) +* + XJ = ONE + CNORM( J ) + GROW = GROW / XJ + 70 CONTINUE + END IF + 80 CONTINUE + END IF +* + IF( ( GROW*TSCAL ).GT.SMLNUM ) THEN +* +* Use the Level 2 BLAS solve if the reciprocal of the bound on +* elements of X is not too small. +* + CALL myDTRSV( UPLO, TRANS, DIAG, N, A, LDA, X, 1 ) + ELSE +* +* Use a Level 1 BLAS solve, scaling intermediate results. +* + IF( XMAX.GT.BIGNUM ) THEN +* +* Scale X so that its components are less than or equal to +* BIGNUM in absolute value. +* + SCALE = BIGNUM / XMAX + CALL xDSCAL( N, SCALE, X, 1 ) + XMAX = BIGNUM + END IF +* + IF( NOTRAN ) THEN +* +* Solve A * x = b +* + DO 110 J = JFIRST, JLAST, JINC +* +* Compute x(j) = b(j) / A(j,j), scaling x if necessary. +* + XJ = ABS( X( J ) ) + IF( NOUNIT ) THEN + TJJS = A( J, J )*TSCAL + ELSE + TJJS = TSCAL + IF( TSCAL.EQ.ONE ) + $ GO TO 100 + END IF + TJJ = ABS( TJJS ) + IF( TJJ.GT.SMLNUM ) THEN +* +* abs(A(j,j)) > SMLNUM: +* + IF( TJJ.LT.ONE ) THEN + IF( XJ.GT.TJJ*BIGNUM ) THEN +* +* Scale x by 1/b(j). +* + REC = ONE / XJ + CALL xDSCAL( N, REC, X, 1 ) + SCALE = SCALE*REC + XMAX = XMAX*REC + END IF + END IF + X( J ) = X( J ) / TJJS + XJ = ABS( X( J ) ) + ELSE IF( TJJ.GT.ZERO ) THEN +* +* 0 < abs(A(j,j)) <= SMLNUM: +* + IF( XJ.GT.TJJ*BIGNUM ) THEN +* +* Scale x by (1/abs(x(j)))*abs(A(j,j))*BIGNUM +* to avoid overflow when dividing by A(j,j). +* + REC = ( TJJ*BIGNUM ) / XJ + IF( CNORM( J ).GT.ONE ) THEN +* +* Scale by 1/CNORM(j) to avoid overflow when +* multiplying x(j) times column j. +* + REC = REC / CNORM( J ) + END IF + CALL xDSCAL( N, REC, X, 1 ) + SCALE = SCALE*REC + XMAX = XMAX*REC + END IF + X( J ) = X( J ) / TJJS + XJ = ABS( X( J ) ) + ELSE +* +* A(j,j) = 0: Set x(1:n) = 0, x(j) = 1, and +* scale = 0, and compute a solution to A*x = 0. +* + DO 90 I = 1, N + X( I ) = ZERO + 90 CONTINUE + X( J ) = ONE + XJ = ONE + SCALE = ZERO + XMAX = ZERO + END IF + 100 CONTINUE +* +* Scale x if necessary to avoid overflow when adding a +* multiple of column j of A. +* + IF( XJ.GT.ONE ) THEN + REC = ONE / XJ + IF( CNORM( J ).GT.( BIGNUM-XMAX )*REC ) THEN +* +* Scale x by 1/(2*abs(x(j))). +* + REC = REC*HALF + CALL xDSCAL( N, REC, X, 1 ) + SCALE = SCALE*REC + END IF + ELSE IF( XJ*CNORM( J ).GT.( BIGNUM-XMAX ) ) THEN +* +* Scale x by 1/2. +* + CALL xDSCAL( N, HALF, X, 1 ) + SCALE = SCALE*HALF + END IF +* + IF( UPPER ) THEN + IF( J.GT.1 ) THEN +* +* Compute the update +* x(1:j-1) := x(1:j-1) - x(j) * A(1:j-1,j) +* + CALL xDAXPY( J-1, -X( J )*TSCAL, A( 1, J ), 1, X, + $ 1 ) + I = JDAMAX( J-1, X, 1 ) + XMAX = ABS( X( I ) ) + END IF + ELSE + IF( J.LT.N ) THEN +* +* Compute the update +* x(j+1:n) := x(j+1:n) - x(j) * A(j+1:n,j) +* + CALL xDAXPY( N-J, -X( J )*TSCAL, A( J+1, J ), 1, + $ X( J+1 ), 1 ) + I = J + JDAMAX( N-J, X( J+1 ), 1 ) + XMAX = ABS( X( I ) ) + END IF + END IF + 110 CONTINUE +* + ELSE +* +* Solve A' * x = b +* + DO 160 J = JFIRST, JLAST, JINC +* +* Compute x(j) = b(j) - sum A(k,j)*x(k). +* k<>j +* + XJ = ABS( X( J ) ) + USCAL = TSCAL + REC = ONE / MAX( XMAX, ONE ) + IF( CNORM( J ).GT.( BIGNUM-XJ )*REC ) THEN +* +* If x(j) could overflow, scale x by 1/(2*XMAX). +* + REC = REC*HALF + IF( NOUNIT ) THEN + TJJS = A( J, J )*TSCAL + ELSE + TJJS = TSCAL + END IF + TJJ = ABS( TJJS ) + IF( TJJ.GT.ONE ) THEN +* +* Divide by A(j,j) when scaling x if A(j,j) > 1. +* + REC = MIN( ONE, REC*TJJ ) + USCAL = USCAL / TJJS + END IF + IF( REC.LT.ONE ) THEN + CALL xDSCAL( N, REC, X, 1 ) + SCALE = SCALE*REC + XMAX = XMAX*REC + END IF + END IF +* + SUMJ = ZERO + IF( USCAL.EQ.ONE ) THEN +* +* If the scaling needed for A in the dot product is 1, +* call myDDOT to perform the dot product. +* + IF( UPPER ) THEN + SUMJ = myDDOT( J-1, A( 1, J ), 1, X, 1 ) + ELSE IF( J.LT.N ) THEN + SUMJ = myDDOT( N-J, A( J+1, J ), 1, X( J+1 ), 1 ) + END IF + ELSE +* +* Otherwise, use in-line code for the dot product. +* + IF( UPPER ) THEN + DO 120 I = 1, J - 1 + SUMJ = SUMJ + ( A( I, J )*USCAL )*X( I ) + 120 CONTINUE + ELSE IF( J.LT.N ) THEN + DO 130 I = J + 1, N + SUMJ = SUMJ + ( A( I, J )*USCAL )*X( I ) + 130 CONTINUE + END IF + END IF +* + IF( USCAL.EQ.TSCAL ) THEN +* +* Compute x(j) := ( x(j) - sumj ) / A(j,j) if 1/A(j,j) +* was not used to scale the dotproduct. +* + X( J ) = X( J ) - SUMJ + XJ = ABS( X( J ) ) + IF( NOUNIT ) THEN + TJJS = A( J, J )*TSCAL + ELSE + TJJS = TSCAL + IF( TSCAL.EQ.ONE ) + $ GO TO 150 + END IF +* +* Compute x(j) = x(j) / A(j,j), scaling if necessary. +* + TJJ = ABS( TJJS ) + IF( TJJ.GT.SMLNUM ) THEN +* +* abs(A(j,j)) > SMLNUM: +* + IF( TJJ.LT.ONE ) THEN + IF( XJ.GT.TJJ*BIGNUM ) THEN +* +* Scale X by 1/abs(x(j)). +* + REC = ONE / XJ + CALL xDSCAL( N, REC, X, 1 ) + SCALE = SCALE*REC + XMAX = XMAX*REC + END IF + END IF + X( J ) = X( J ) / TJJS + ELSE IF( TJJ.GT.ZERO ) THEN +* +* 0 < abs(A(j,j)) <= SMLNUM: +* + IF( XJ.GT.TJJ*BIGNUM ) THEN +* +* Scale x by (1/abs(x(j)))*abs(A(j,j))*BIGNUM. +* + REC = ( TJJ*BIGNUM ) / XJ + CALL xDSCAL( N, REC, X, 1 ) + SCALE = SCALE*REC + XMAX = XMAX*REC + END IF + X( J ) = X( J ) / TJJS + ELSE +* +* A(j,j) = 0: Set x(1:n) = 0, x(j) = 1, and +* scale = 0, and compute a solution to A'*x = 0. +* + DO 140 I = 1, N + X( I ) = ZERO + 140 CONTINUE + X( J ) = ONE + SCALE = ZERO + XMAX = ZERO + END IF + 150 CONTINUE + ELSE +* +* Compute x(j) := x(j) / A(j,j) - sumj if the dot +* product has already been divided by 1/A(j,j). +* + X( J ) = X( J ) / TJJS - SUMJ + END IF + XMAX = MAX( XMAX, ABS( X( J ) ) ) + 160 CONTINUE + END IF + SCALE = SCALE / TSCAL + END IF +* +* Scale the column norms by 1/TSCAL for return. +* + IF( TSCAL.NE.ONE ) THEN + CALL xDSCAL( N, ONE / TSCAL, CNORM, 1 ) + END IF +* + RETURN +* +* End of myDLATRS +* + END + SUBROUTINE myDRSCL( N, SA, SX, INCX ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* September 30, 1994 +* +* .. Scalar Arguments .. + INTEGER INCX, N + DOUBLE PRECISION SA +* .. +* .. Array Arguments .. + DOUBLE PRECISION SX( * ) +* .. +* +* Purpose +* ======= +* +* myDRSCL multiplies an n-element real vector x by the real scalar 1/a. +* This is done without overflow or underflow as long as +* the final result x/a does not overflow or underflow. +* +* Arguments +* ========= +* +* N (input) INTEGER +* The number of components of the vector x. +* +* SA (input) DOUBLE PRECISION +* The scalar a which is used to divide each component of x. +* SA must be >= 0, or the subroutine will divide by zero. +* +* SX (input/output) DOUBLE PRECISION array, dimension +* (1+(N-1)*abs(INCX)) +* The n-element vector x. +* +* INCX (input) INTEGER +* The increment between successive values of the vector SX. +* > 0: SX(1) = X(1) and SX(1+(i-1)*INCX) = x(i), 1< i<= n +* +* ===================================================================== +* +* .. Parameters .. + DOUBLE PRECISION ONE, ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Local Scalars .. + LOGICAL DONE + DOUBLE PRECISION BIGNUM, CDEN, CDEN1, CNUM, CNUM1, MUL, SMLNUM +* .. +* .. External Functions .. + DOUBLE PRECISION myDLAMCH + EXTERNAL myDLAMCH +* .. +* .. External Subroutines .. + EXTERNAL xDSCAL +* .. +* .. Intrinsic Functions .. + INTRINSIC ABS +* .. +* .. Executable Statements .. +* +* Quick return if possible +* + IF( N.LE.0 ) + $ RETURN +* +* Get machine parameters +* + SMLNUM = myDLAMCH( 'S' ) + BIGNUM = ONE / SMLNUM + + CALL myDLABAD( SMLNUM, BIGNUM ) +* +* Initialize the denominator to SA and the numerator to 1. +* + CDEN = SA + CNUM = ONE +* + 10 CONTINUE + CDEN1 = CDEN*SMLNUM + CNUM1 = CNUM / BIGNUM + IF( ABS( CDEN1 ).GT.ABS( CNUM ) .AND. CNUM.NE.ZERO ) THEN +* +* Pre-multiply X by SMLNUM if CDEN is large compared to CNUM. +* + MUL = SMLNUM + DONE = .FALSE. + CDEN = CDEN1 + ELSE IF( ABS( CNUM1 ).GT.ABS( CDEN ) ) THEN +* +* Pre-multiply X by BIGNUM if CDEN is small compared to CNUM. +* + MUL = BIGNUM + DONE = .FALSE. + CNUM = CNUM1 + ELSE +* +* Multiply X by CNUM / CDEN and return. +* + MUL = CNUM / CDEN + DONE = .TRUE. + END IF +* +* Scale the vector X by MUL +* + CALL xDSCAL( N, MUL, SX, INCX ) +* + IF( .NOT.DONE ) + $ GO TO 10 +* + RETURN +* +* End of myDRSCL +* + END + subroutine xDSCAL(n,da,dx,incx) +c +c scales a vector by a constant. +c uses unrolled loops for increment equal to one. +c jack dongarra, linpack, 3/11/78. +c modified 3/93 to return if incx .le. 0. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision da,dx(*) + integer i,incx,m,mp1,n,nincx +c + if( n.le.0 .or. incx.le.0 )return + if(incx.eq.1)go to 20 +c +c code for increment not equal to 1 +c + nincx = n*incx + do 10 i = 1,nincx,incx + dx(i) = da*dx(i) + 10 continue + return +c +c code for increment equal to 1 +c +c +c clean-up loop +c + 20 m = mod(n,5) + if( m .eq. 0 ) go to 40 + do 30 i = 1,m + dx(i) = da*dx(i) + 30 continue + if( n .lt. 5 ) return + 40 mp1 = m + 1 + do 50 i = mp1,n,5 + dx(i) = da*dx(i) + dx(i + 1) = da*dx(i + 1) + dx(i + 2) = da*dx(i + 2) + dx(i + 3) = da*dx(i + 3) + dx(i + 4) = da*dx(i + 4) + 50 continue + return + end + subroutine myDSWAP (n,dx,incx,dy,incy) +c +c interchanges two vectors. +c uses unrolled loops for increments equal one. +c jack dongarra, linpack, 3/11/78. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision dx(*),dy(*),dtemp + integer i,incx,incy,ix,iy,m,mp1,n +c + if(n.le.0)return + if(incx.eq.1.and.incy.eq.1)go to 20 +c +c code for unequal increments or equal increments not equal +c to 1 +c + ix = 1 + iy = 1 + if(incx.lt.0)ix = (-n+1)*incx + 1 + if(incy.lt.0)iy = (-n+1)*incy + 1 + do 10 i = 1,n + dtemp = dx(ix) + dx(ix) = dy(iy) + dy(iy) = dtemp + ix = ix + incx + iy = iy + incy + 10 continue + return +c +c code for both increments equal to 1 +c +c +c clean-up loop +c + 20 m = mod(n,3) + if( m .eq. 0 ) go to 40 + do 30 i = 1,m + dtemp = dx(i) + dx(i) = dy(i) + dy(i) = dtemp + 30 continue + if( n .lt. 3 ) return + 40 mp1 = m + 1 + do 50 i = mp1,n,3 + dtemp = dx(i) + dx(i) = dy(i) + dy(i) = dtemp + dtemp = dx(i + 1) + dx(i + 1) = dy(i + 1) + dy(i + 1) = dtemp + dtemp = dx(i + 2) + dx(i + 2) = dy(i + 2) + dy(i + 2) = dtemp + 50 continue + return + end + + SUBROUTINE myDTRSM (SIDE, UPLO, TRANSA, DIAG, M, N, ALPHA, A, LDA, + $ B, LDB) +* .. Scalar Arguments .. + CHARACTER*1 SIDE, UPLO, TRANSA, DIAG + INTEGER M, N, LDA, LDB + DOUBLE PRECISION ALPHA +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), B( LDB, * ) +* .. +* +* Purpose +* ======= +* +* myDTRSM solves one of the matrix equations +* +* op( A )*X = alpha*B, or X*op( A ) = alpha*B, +* +* where alpha is a scalar, X and B are m by n matrices, A is a unit, or +* non-unit, upper or lower triangular matrix and op( A ) is one of +* +* op( A ) = A or op( A ) = A'. +* +* The matrix X is overwritten on B. +* +* Parameters +* ========== +* +* SIDE - CHARACTER*1. +* On entry, SIDE specifies whether op( A ) appears on the left +* or right of X as follows: +* +* SIDE = 'L' or 'l' op( A )*X = alpha*B. +* +* SIDE = 'R' or 'r' X*op( A ) = alpha*B. +* +* Unchanged on exit. +* +* UPLO - CHARACTER*1. +* On entry, UPLO specifies whether the matrix A is an upper or +* lower triangular matrix as follows: +* +* UPLO = 'U' or 'u' A is an upper triangular matrix. +* +* UPLO = 'L' or 'l' A is a lower triangular matrix. +* +* Unchanged on exit. +* +* TRANSA - CHARACTER*1. +* On entry, TRANSA specifies the form of op( A ) to be used in +* the matrix multiplication as follows: +* +* TRANSA = 'N' or 'n' op( A ) = A. +* +* TRANSA = 'T' or 't' op( A ) = A'. +* +* TRANSA = 'C' or 'c' op( A ) = A'. +* +* Unchanged on exit. +* +* DIAG - CHARACTER*1. +* On entry, DIAG specifies whether or not A is unit triangular +* as follows: +* +* DIAG = 'U' or 'u' A is assumed to be unit triangular. +* +* DIAG = 'N' or 'n' A is not assumed to be unit +* triangular. +* +* Unchanged on exit. +* +* M - INTEGER. +* On entry, M specifies the number of rows of B. M must be at +* least zero. +* Unchanged on exit. +* +* N - INTEGER. +* On entry, N specifies the number of columns of B. N must be +* at least zero. +* Unchanged on exit. +* +* ALPHA - DOUBLE PRECISION. +* On entry, ALPHA specifies the scalar alpha. When alpha is +* zero then A is not referenced and B need not be set before +* entry. +* Unchanged on exit. +* +* A - DOUBLE PRECISION array of DIMENSION ( LDA, k ), where k is m +* when SIDE = 'L' or 'l' and is n when SIDE = 'R' or 'r'. +* Before entry with UPLO = 'U' or 'u', the leading k by k +* upper triangular part of the array A must contain the upper +* triangular matrix and the strictly lower triangular part of +* A is not referenced. +* Before entry with UPLO = 'L' or 'l', the leading k by k +* lower triangular part of the array A must contain the lower +* triangular matrix and the strictly upper triangular part of +* A is not referenced. +* Note that when DIAG = 'U' or 'u', the diagonal elements of +* A are not referenced either, but are assumed to be unity. +* Unchanged on exit. +* +* LDA - INTEGER. +* On entry, LDA specifies the first dimension of A as declared +* in the calling (sub) program. When SIDE = 'L' or 'l' then +* LDA must be at least max( 1, m ), when SIDE = 'R' or 'r' +* then LDA must be at least max( 1, n ). +* Unchanged on exit. +* +* B - DOUBLE PRECISION array of DIMENSION ( LDB, n ). +* Before entry, the leading m by n part of the array B must +* contain the right-hand side matrix B, and on exit is +* overwritten by the solution matrix X. +* +* LDB - INTEGER. +* On entry, LDB specifies the first dimension of B as declared +* in the calling (sub) program. LDB must be at least +* max( 1, m ). +* Unchanged on exit. +* +* +* Level 3 Blas routine. +* +* +* -- Written on 8-February-1989. +* Jack Dongarra, Argonne National Laboratory. +* Iain Duff, AERE Harwell. +* Jeremy Du Croz, Numerical Algorithms Group Ltd. +* Sven Hammarling, Numerical Algorithms Group Ltd. +* +* +* .. External Functions .. + LOGICAL myLSAME + EXTERNAL myLSAME +* .. External Subroutines .. + EXTERNAL myXERBLA +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. Local Scalars .. + LOGICAL LSIDE, NOUNIT, UPPER + INTEGER I, INFO, J, K, NROWA + DOUBLE PRECISION TEMP +* .. Parameters .. + DOUBLE PRECISION ONE , ZERO + PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 ) +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + LSIDE = myLSAME( SIDE , 'L' ) + IF( LSIDE )THEN + NROWA = M + ELSE + NROWA = N + END IF + NOUNIT = myLSAME( DIAG , 'N' ) + UPPER = myLSAME( UPLO , 'U' ) +* + INFO = 0 + IF( ( .NOT.LSIDE ).AND. + $ ( .NOT.myLSAME( SIDE , 'R' ) ) )THEN + INFO = 1 + ELSE IF( ( .NOT.UPPER ).AND. + $ ( .NOT.myLSAME( UPLO , 'L' ) ) )THEN + INFO = 2 + ELSE IF( ( .NOT.myLSAME( TRANSA, 'N' ) ).AND. + $ ( .NOT.myLSAME( TRANSA, 'T' ) ).AND. + $ ( .NOT.myLSAME( TRANSA, 'C' ) ) )THEN + INFO = 3 + ELSE IF( ( .NOT.myLSAME( DIAG , 'U' ) ).AND. + $ ( .NOT.myLSAME( DIAG , 'N' ) ) )THEN + INFO = 4 + ELSE IF( M .LT.0 )THEN + INFO = 5 + ELSE IF( N .LT.0 )THEN + INFO = 6 + ELSE IF( LDA.LT.MAX( 1, NROWA ) )THEN + INFO = 9 + ELSE IF( LDB.LT.MAX( 1, M ) )THEN + INFO = 11 + END IF + IF( INFO.NE.0 )THEN + CALL myXERBLA( 'DTRSM ', INFO ) + RETURN + END IF +* +* Quick return if possible. +* + IF( N.EQ.0 ) + $ RETURN +* +* And when alpha.eq.zero. +* + IF( ALPHA.EQ.ZERO )THEN + DO 20, J = 1, N + DO 10, I = 1, M + B( I, J ) = ZERO + 10 CONTINUE + 20 CONTINUE + RETURN + END IF +* +* Start the operations. +* + IF( LSIDE )THEN + IF( myLSAME( TRANSA, 'N' ) )THEN +* +* Form B := alpha*inv( A )*B. +* + IF( UPPER )THEN + DO 60, J = 1, N + IF( ALPHA.NE.ONE )THEN + DO 30, I = 1, M + B( I, J ) = ALPHA*B( I, J ) + 30 CONTINUE + END IF + DO 50, K = M, 1, -1 + IF( B( K, J ).NE.ZERO )THEN + IF( NOUNIT ) + $ B( K, J ) = B( K, J )/A( K, K ) + DO 40, I = 1, K - 1 + B( I, J ) = B( I, J ) - B( K, J )*A( I, K ) + 40 CONTINUE + END IF + 50 CONTINUE + 60 CONTINUE + ELSE + DO 100, J = 1, N + IF( ALPHA.NE.ONE )THEN + DO 70, I = 1, M + B( I, J ) = ALPHA*B( I, J ) + 70 CONTINUE + END IF + DO 90 K = 1, M + IF( B( K, J ).NE.ZERO )THEN + IF( NOUNIT ) + $ B( K, J ) = B( K, J )/A( K, K ) + DO 80, I = K + 1, M + B( I, J ) = B( I, J ) - B( K, J )*A( I, K ) + 80 CONTINUE + END IF + 90 CONTINUE + 100 CONTINUE + END IF + ELSE +* +* Form B := alpha*inv( A' )*B. +* + IF( UPPER )THEN + DO 130, J = 1, N + DO 120, I = 1, M + TEMP = ALPHA*B( I, J ) + DO 110, K = 1, I - 1 + TEMP = TEMP - A( K, I )*B( K, J ) + 110 CONTINUE + IF( NOUNIT ) + $ TEMP = TEMP/A( I, I ) + B( I, J ) = TEMP + 120 CONTINUE + 130 CONTINUE + ELSE + DO 160, J = 1, N + DO 150, I = M, 1, -1 + TEMP = ALPHA*B( I, J ) + DO 140, K = I + 1, M + TEMP = TEMP - A( K, I )*B( K, J ) + 140 CONTINUE + IF( NOUNIT ) + $ TEMP = TEMP/A( I, I ) + B( I, J ) = TEMP + 150 CONTINUE + 160 CONTINUE + END IF + END IF + ELSE + IF( myLSAME( TRANSA, 'N' ) )THEN +* +* Form B := alpha*B*inv( A ). +* + IF( UPPER )THEN + DO 210, J = 1, N + IF( ALPHA.NE.ONE )THEN + DO 170, I = 1, M + B( I, J ) = ALPHA*B( I, J ) + 170 CONTINUE + END IF + DO 190, K = 1, J - 1 + IF( A( K, J ).NE.ZERO )THEN + DO 180, I = 1, M + B( I, J ) = B( I, J ) - A( K, J )*B( I, K ) + 180 CONTINUE + END IF + 190 CONTINUE + IF( NOUNIT )THEN + TEMP = ONE/A( J, J ) + DO 200, I = 1, M + B( I, J ) = TEMP*B( I, J ) + 200 CONTINUE + END IF + 210 CONTINUE + ELSE + DO 260, J = N, 1, -1 + IF( ALPHA.NE.ONE )THEN + DO 220, I = 1, M + B( I, J ) = ALPHA*B( I, J ) + 220 CONTINUE + END IF + DO 240, K = J + 1, N + IF( A( K, J ).NE.ZERO )THEN + DO 230, I = 1, M + B( I, J ) = B( I, J ) - A( K, J )*B( I, K ) + 230 CONTINUE + END IF + 240 CONTINUE + IF( NOUNIT )THEN + TEMP = ONE/A( J, J ) + DO 250, I = 1, M + B( I, J ) = TEMP*B( I, J ) + 250 CONTINUE + END IF + 260 CONTINUE + END IF + ELSE +* +* Form B := alpha*B*inv( A' ). +* + IF( UPPER )THEN + DO 310, K = N, 1, -1 + IF( NOUNIT )THEN + TEMP = ONE/A( K, K ) + DO 270, I = 1, M + B( I, K ) = TEMP*B( I, K ) + 270 CONTINUE + END IF + DO 290, J = 1, K - 1 + IF( A( J, K ).NE.ZERO )THEN + TEMP = A( J, K ) + DO 280, I = 1, M + B( I, J ) = B( I, J ) - TEMP*B( I, K ) + 280 CONTINUE + END IF + 290 CONTINUE + IF( ALPHA.NE.ONE )THEN + DO 300, I = 1, M + B( I, K ) = ALPHA*B( I, K ) + 300 CONTINUE + END IF + 310 CONTINUE + ELSE + DO 360, K = 1, N + IF( NOUNIT )THEN + TEMP = ONE/A( K, K ) + DO 320, I = 1, M + B( I, K ) = TEMP*B( I, K ) + 320 CONTINUE + END IF + DO 340, J = K + 1, N + IF( A( J, K ).NE.ZERO )THEN + TEMP = A( J, K ) + DO 330, I = 1, M + B( I, J ) = B( I, J ) - TEMP*B( I, K ) + 330 CONTINUE + END IF + 340 CONTINUE + IF( ALPHA.NE.ONE )THEN + DO 350, I = 1, M + B( I, K ) = ALPHA*B( I, K ) + 350 CONTINUE + END IF + 360 CONTINUE + END IF + END IF + END IF +* + RETURN +* +* End of myDTRSM . +* + END + SUBROUTINE myDTRSV ( UPLO, TRANS, DIAG, N, A, LDA, X, INCX ) +* .. Scalar Arguments .. + INTEGER INCX, LDA, N + CHARACTER*1 DIAG, TRANS, UPLO +* .. Array Arguments .. + DOUBLE PRECISION A( LDA, * ), X( * ) +* .. +* +* Purpose +* ======= +* +* myDTRSV solves one of the systems of equations +* +* A*x = b, or A'*x = b, +* +* where b and x are n element vectors and A is an n by n unit, or +* non-unit, upper or lower triangular matrix. +* +* No test for singularity or near-singularity is included in this +* routine. Such tests must be performed before calling this routine. +* +* Parameters +* ========== +* +* UPLO - CHARACTER*1. +* On entry, UPLO specifies whether the matrix is an upper or +* lower triangular matrix as follows: +* +* UPLO = 'U' or 'u' A is an upper triangular matrix. +* +* UPLO = 'L' or 'l' A is a lower triangular matrix. +* +* Unchanged on exit. +* +* TRANS - CHARACTER*1. +* On entry, TRANS specifies the equations to be solved as +* follows: +* +* TRANS = 'N' or 'n' A*x = b. +* +* TRANS = 'T' or 't' A'*x = b. +* +* TRANS = 'C' or 'c' A'*x = b. +* +* Unchanged on exit. +* +* DIAG - CHARACTER*1. +* On entry, DIAG specifies whether or not A is unit +* triangular as follows: +* +* DIAG = 'U' or 'u' A is assumed to be unit triangular. +* +* DIAG = 'N' or 'n' A is not assumed to be unit +* triangular. +* +* Unchanged on exit. +* +* N - INTEGER. +* On entry, N specifies the order of the matrix A. +* N must be at least zero. +* Unchanged on exit. +* +* A - DOUBLE PRECISION array of DIMENSION ( LDA, n ). +* Before entry with UPLO = 'U' or 'u', the leading n by n +* upper triangular part of the array A must contain the upper +* triangular matrix and the strictly lower triangular part of +* A is not referenced. +* Before entry with UPLO = 'L' or 'l', the leading n by n +* lower triangular part of the array A must contain the lower +* triangular matrix and the strictly upper triangular part of +* A is not referenced. +* Note that when DIAG = 'U' or 'u', the diagonal elements of +* A are not referenced either, but are assumed to be unity. +* Unchanged on exit. +* +* LDA - INTEGER. +* On entry, LDA specifies the first dimension of A as declared +* in the calling (sub) program. LDA must be at least +* max( 1, n ). +* Unchanged on exit. +* +* X - DOUBLE PRECISION array of dimension at least +* ( 1 + ( n - 1 )*abs( INCX ) ). +* Before entry, the incremented array X must contain the n +* element right-hand side vector b. On exit, X is overwritten +* with the solution vector x. +* +* INCX - INTEGER. +* On entry, INCX specifies the increment for the elements of +* X. INCX must not be zero. +* Unchanged on exit. +* +* +* Level 2 Blas routine. +* +* -- Written on 22-October-1986. +* Jack Dongarra, Argonne National Lab. +* Jeremy Du Croz, Nag Central Office. +* Sven Hammarling, Nag Central Office. +* Richard Hanson, Sandia National Labs. +* +* +* .. Parameters .. + DOUBLE PRECISION ZERO + PARAMETER ( ZERO = 0.0D+0 ) +* .. Local Scalars .. + DOUBLE PRECISION TEMP + INTEGER I, INFO, IX, J, JX, KX + LOGICAL NOUNIT +* .. External Functions .. + LOGICAL myLSAME + EXTERNAL myLSAME +* .. External Subroutines .. + EXTERNAL myXERBLA +* .. Intrinsic Functions .. + INTRINSIC MAX +* .. +* .. Executable Statements .. +* +* Test the input parameters. +* + INFO = 0 + IF ( .NOT.myLSAME( UPLO , 'U' ).AND. + $ .NOT.myLSAME( UPLO , 'L' ) )THEN + INFO = 1 + ELSE IF( .NOT.myLSAME( TRANS, 'N' ).AND. + $ .NOT.myLSAME( TRANS, 'T' ).AND. + $ .NOT.myLSAME( TRANS, 'C' ) )THEN + INFO = 2 + ELSE IF( .NOT.myLSAME( DIAG , 'U' ).AND. + $ .NOT.myLSAME( DIAG , 'N' ) )THEN + INFO = 3 + ELSE IF( N.LT.0 )THEN + INFO = 4 + ELSE IF( LDA.LT.MAX( 1, N ) )THEN + INFO = 6 + ELSE IF( INCX.EQ.0 )THEN + INFO = 8 + END IF + IF( INFO.NE.0 )THEN + CALL myXERBLA( 'DTRSV ', INFO ) + RETURN + END IF +* +* Quick return if possible. +* + IF( N.EQ.0 ) + $ RETURN +* + NOUNIT = myLSAME( DIAG, 'N' ) +* +* Set up the start point in X if the increment is not unity. This +* will be ( N - 1 )*INCX too small for descending loops. +* + IF( INCX.LE.0 )THEN + KX = 1 - ( N - 1 )*INCX + ELSE IF( INCX.NE.1 )THEN + KX = 1 + END IF +* +* Start the operations. In this version the elements of A are +* accessed sequentially with one pass through A. +* + IF( myLSAME( TRANS, 'N' ) )THEN +* +* Form x := inv( A )*x. +* + IF( myLSAME( UPLO, 'U' ) )THEN + IF( INCX.EQ.1 )THEN + DO 20, J = N, 1, -1 + IF( X( J ).NE.ZERO )THEN + IF( NOUNIT ) + $ X( J ) = X( J )/A( J, J ) + TEMP = X( J ) + DO 10, I = J - 1, 1, -1 + X( I ) = X( I ) - TEMP*A( I, J ) + 10 CONTINUE + END IF + 20 CONTINUE + ELSE + JX = KX + ( N - 1 )*INCX + DO 40, J = N, 1, -1 + IF( X( JX ).NE.ZERO )THEN + IF( NOUNIT ) + $ X( JX ) = X( JX )/A( J, J ) + TEMP = X( JX ) + IX = JX + DO 30, I = J - 1, 1, -1 + IX = IX - INCX + X( IX ) = X( IX ) - TEMP*A( I, J ) + 30 CONTINUE + END IF + JX = JX - INCX + 40 CONTINUE + END IF + ELSE + IF( INCX.EQ.1 )THEN + DO 60, J = 1, N + IF( X( J ).NE.ZERO )THEN + IF( NOUNIT ) + $ X( J ) = X( J )/A( J, J ) + TEMP = X( J ) + DO 50, I = J + 1, N + X( I ) = X( I ) - TEMP*A( I, J ) + 50 CONTINUE + END IF + 60 CONTINUE + ELSE + JX = KX + DO 80, J = 1, N + IF( X( JX ).NE.ZERO )THEN + IF( NOUNIT ) + $ X( JX ) = X( JX )/A( J, J ) + TEMP = X( JX ) + IX = JX + DO 70, I = J + 1, N + IX = IX + INCX + X( IX ) = X( IX ) - TEMP*A( I, J ) + 70 CONTINUE + END IF + JX = JX + INCX + 80 CONTINUE + END IF + END IF + ELSE +* +* Form x := inv( A' )*x. +* + IF( myLSAME( UPLO, 'U' ) )THEN + IF( INCX.EQ.1 )THEN + DO 100, J = 1, N + TEMP = X( J ) + DO 90, I = 1, J - 1 + TEMP = TEMP - A( I, J )*X( I ) + 90 CONTINUE + IF( NOUNIT ) + $ TEMP = TEMP/A( J, J ) + X( J ) = TEMP + 100 CONTINUE + ELSE + JX = KX + DO 120, J = 1, N + TEMP = X( JX ) + IX = KX + DO 110, I = 1, J - 1 + TEMP = TEMP - A( I, J )*X( IX ) + IX = IX + INCX + 110 CONTINUE + IF( NOUNIT ) + $ TEMP = TEMP/A( J, J ) + X( JX ) = TEMP + JX = JX + INCX + 120 CONTINUE + END IF + ELSE + IF( INCX.EQ.1 )THEN + DO 140, J = N, 1, -1 + TEMP = X( J ) + DO 130, I = N, J + 1, -1 + TEMP = TEMP - A( I, J )*X( I ) + 130 CONTINUE + IF( NOUNIT ) + $ TEMP = TEMP/A( J, J ) + X( J ) = TEMP + 140 CONTINUE + ELSE + KX = KX + ( N - 1 )*INCX + JX = KX + DO 160, J = N, 1, -1 + TEMP = X( JX ) + IX = KX + DO 150, I = N, J + 1, -1 + TEMP = TEMP - A( I, J )*X( IX ) + IX = IX - INCX + 150 CONTINUE + IF( NOUNIT ) + $ TEMP = TEMP/A( J, J ) + X( JX ) = TEMP + JX = JX - INCX + 160 CONTINUE + END IF + END IF + END IF +* + RETURN +* +* End of myDTRSV . +* + END + + integer function JDAMAX(n,dx,incx) +c +c finds the index of element having max. absolute value. +c jack dongarra, linpack, 3/11/78. +c modified 3/93 to return if incx .le. 0. +c modified 12/3/93, array(1) declarations changed to array(*) +c + double precision dx(*),dmax + integer i,incx,ix,n +c + JDAMAX = 0 + if( n.lt.1 .or. incx.le.0 ) return + JDAMAX = 1 + if(n.eq.1)return + if(incx.eq.1)go to 20 +c +c code for increment not equal to 1 +c + ix = 1 + dmax = dabs(dx(1)) + ix = ix + incx + do 10 i = 2,n + if(dabs(dx(ix)).le.dmax) go to 5 + JDAMAX = i + dmax = dabs(dx(ix)) + 5 ix = ix + incx + 10 continue + return +c +c code for increment equal to 1 +c + 20 dmax = dabs(dx(1)) + do 30 i = 2,n + if(dabs(dx(i)).le.dmax) go to 30 + JDAMAX = i + dmax = dabs(dx(i)) + 30 continue + return + end + + INTEGER FUNCTION myIEEECK( ISPEC, ZERO, ONE ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1998 +* +* .. Scalar Arguments .. + INTEGER ISPEC + REAL ONE, ZERO +* .. +* +* Purpose +* ======= +* +* myIEEECK is called from the ILAENV to verify that Infinity and +* possibly NaN arithmetic is safe (i.e. will not trap). +* +* Arguments +* ========= +* +* ISPEC (input) INTEGER +* Specifies whether to test just for inifinity arithmetic +* or whether to test for infinity and NaN arithmetic. +* = 0: Verify infinity arithmetic only. +* = 1: Verify infinity and NaN arithmetic. +* +* ZERO (input) REAL +* Must contain the value 0.0 +* This is passed to prevent the compiler from optimizing +* away this code. +* +* ONE (input) REAL +* Must contain the value 1.0 +* This is passed to prevent the compiler from optimizing +* away this code. +* +* RETURN VALUE: INTEGER +* = 0: Arithmetic failed to produce the correct answers +* = 1: Arithmetic produced the correct answers +* +* .. Local Scalars .. + REAL NAN1, NAN2, NAN3, NAN4, NAN5, NAN6, NEGINF, + $ NEGZRO, NEWZRO, POSINF +* .. +* .. Executable Statements .. + myIEEECK = 1 +* + POSINF = ONE / ZERO + IF( POSINF.LE.ONE ) THEN + myIEEECK = 0 + RETURN + END IF +* + NEGINF = -ONE / ZERO + IF( NEGINF.GE.ZERO ) THEN + myIEEECK = 0 + RETURN + END IF +* + NEGZRO = ONE / ( NEGINF+ONE ) + IF( NEGZRO.NE.ZERO ) THEN + myIEEECK = 0 + RETURN + END IF +* + NEGINF = ONE / NEGZRO + IF( NEGINF.GE.ZERO ) THEN + myIEEECK = 0 + RETURN + END IF +* + NEWZRO = NEGZRO + ZERO + IF( NEWZRO.NE.ZERO ) THEN + myIEEECK = 0 + RETURN + END IF +* + POSINF = ONE / NEWZRO + IF( POSINF.LE.ONE ) THEN + myIEEECK = 0 + RETURN + END IF +* + NEGINF = NEGINF*POSINF + IF( NEGINF.GE.ZERO ) THEN + myIEEECK = 0 + RETURN + END IF +* + POSINF = POSINF*POSINF + IF( POSINF.LE.ONE ) THEN + myIEEECK = 0 + RETURN + END IF +* +* +* +* +* Return if we were only asked to check infinity arithmetic +* + IF( ISPEC.EQ.0 ) + $ RETURN +* + NAN1 = POSINF + NEGINF +* + NAN2 = POSINF / NEGINF +* + NAN3 = POSINF / POSINF +* + NAN4 = POSINF*ZERO +* + NAN5 = NEGINF*NEGZRO +* + NAN6 = NAN5*0.0 +* + IF( NAN1.EQ.NAN1 ) THEN + myIEEECK = 0 + RETURN + END IF +* + IF( NAN2.EQ.NAN2 ) THEN + myIEEECK = 0 + RETURN + END IF +* + IF( NAN3.EQ.NAN3 ) THEN + myIEEECK = 0 + RETURN + END IF +* + IF( NAN4.EQ.NAN4 ) THEN + myIEEECK = 0 + RETURN + END IF +* + IF( NAN5.EQ.NAN5 ) THEN + myIEEECK = 0 + RETURN + END IF +* + IF( NAN6.EQ.NAN6 ) THEN + myIEEECK = 0 + RETURN + END IF +* + RETURN + END + + INTEGER FUNCTION myILAENV( ISPEC, NAME, OPTS, N1, N2, N3, + $ N4 ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* June 30, 1999 +* +* .. Scalar Arguments .. + CHARACTER*( * ) NAME, OPTS + INTEGER ISPEC, N1, N2, N3, N4 +* .. +* +* Purpose +* ======= +* +* ILAENV is called from the LAPACK routines to choose problem-dependent +* parameters for the local environment. See ISPEC for a description of +* the parameters. +* +* This version provides a set of parameters which should give good, +* but not optimal, performance on many of the currently available +* computers. Users are encouraged to modify this subroutine to set +* the tuning parameters for their particular machine using the option +* and problem size information in the arguments. +* +* This routine will not function correctly if it is converted to all +* lower case. Converting it to all upper case is allowed. +* +* Arguments +* ========= +* +* ISPEC (input) INTEGER +* Specifies the parameter to be returned as the value of +* ILAENV. +* = 1: the optimal blocksize; if this value is 1, an unblocked +* algorithm will give the best performance. +* = 2: the minimum block size for which the block routine +* should be used; if the usable block size is less than +* this value, an unblocked routine should be used. +* = 3: the crossover point (in a block routine, for N less +* than this value, an unblocked routine should be used) +* = 4: the number of shifts, used in the nonsymmetric +* eigenvalue routines +* = 5: the minimum column dimension for blocking to be used; +* rectangular blocks must have dimension at least k by m, +* where k is given by ILAENV(2,...) and m by ILAENV(5,...) +* = 6: the crossover point for the SVD (when reducing an m by n +* matrix to bidiagonal form, if max(m,n)/min(m,n) exceeds +* this value, a QR factorization is used first to reduce +* the matrix to a triangular form.) +* = 7: the number of processors +* = 8: the crossover point for the multishift QR and QZ methods +* for nonsymmetric eigenvalue problems. +* = 9: maximum size of the subproblems at the bottom of the +* computation tree in the divide-and-conquer algorithm +* (used by xGELSD and xGESDD) +* =10: ieee NaN arithmetic can be trusted not to trap +* =11: infinity arithmetic can be trusted not to trap +* +* NAME (input) CHARACTER*(*) +* The name of the calling subroutine, in either upper case or +* lower case. +* +* OPTS (input) CHARACTER*(*) +* The character options to the subroutine NAME, concatenated +* into a single character string. For example, UPLO = 'U', +* TRANS = 'T', and DIAG = 'N' for a triangular routine would +* be specified as OPTS = 'UTN'. +* +* N1 (input) INTEGER +* N2 (input) INTEGER +* N3 (input) INTEGER +* N4 (input) INTEGER +* Problem dimensions for the subroutine NAME; these may not all +* be required. +* +* (ILAENV) (output) INTEGER +* >= 0: the value of the parameter specified by ISPEC +* < 0: if ILAENV = -k, the k-th argument had an illegal value. +* +* Further Details +* =============== +* +* The following conventions have been used when calling ILAENV from the +* LAPACK routines: +* 1) OPTS is a concatenation of all of the character options to +* subroutine NAME, in the same order that they appear in the +* argument list for NAME, even if they are not used in determining +* the value of the parameter specified by ISPEC. +* 2) The problem dimensions N1, N2, N3, N4 are specified in the order +* that they appear in the argument list for NAME. N1 is used +* first, N2 second, and so on, and unused problem dimensions are +* passed a value of -1. +* 3) The parameter value returned by ILAENV is checked for validity in +* the calling subroutine. For example, ILAENV is used to retrieve +* the optimal blocksize for STRTRI as follows: +* +* NB = ILAENV( 1, 'STRTRI', UPLO // DIAG, N, -1, -1, -1 ) +* IF( NB.LE.1 ) NB = MAX( 1, N ) +* +* ===================================================================== +* +* .. Local Scalars .. + LOGICAL CNAME, SNAME + CHARACTER*1 C1 + CHARACTER*2 C2, C4 + CHARACTER*3 C3 + CHARACTER*6 SUBNAM + INTEGER I, IC, IZ, NB, NBMIN, NX +* .. +* .. Intrinsic Functions .. + INTRINSIC CHAR, ICHAR, INT, MIN, REAL +* .. +* .. External Functions .. + INTEGER myIEEECK + EXTERNAL myIEEECK +* .. +* .. Executable Statements .. +* + GO TO ( 100, 100, 100, 400, 500, 600, 700, 800, 900, 1000, + $ 1100 ) ISPEC +* +* Invalid value for ISPEC +* + myILAENV = -1 + RETURN +* + 100 CONTINUE +* +* Convert NAME to upper case if the first character is lower case. +* + myILAENV = 1 + SUBNAM = NAME + IC = ICHAR( SUBNAM( 1:1 ) ) + IZ = ICHAR( 'Z' ) + IF( IZ.EQ.90 .OR. IZ.EQ.122 ) THEN +* +* ASCII character set +* + IF( IC.GE.97 .AND. IC.LE.122 ) THEN + SUBNAM( 1:1 ) = CHAR( IC-32 ) + DO 10 I = 2, 6 + IC = ICHAR( SUBNAM( I:I ) ) + IF( IC.GE.97 .AND. IC.LE.122 ) + $ SUBNAM( I:I ) = CHAR( IC-32 ) + 10 CONTINUE + END IF +* + ELSE IF( IZ.EQ.233 .OR. IZ.EQ.169 ) THEN +* +* EBCDIC character set +* + IF( ( IC.GE.129 .AND. IC.LE.137 ) .OR. + $ ( IC.GE.145 .AND. IC.LE.153 ) .OR. + $ ( IC.GE.162 .AND. IC.LE.169 ) ) THEN + SUBNAM( 1:1 ) = CHAR( IC+64 ) + DO 20 I = 2, 6 + IC = ICHAR( SUBNAM( I:I ) ) + IF( ( IC.GE.129 .AND. IC.LE.137 ) .OR. + $ ( IC.GE.145 .AND. IC.LE.153 ) .OR. + $ ( IC.GE.162 .AND. IC.LE.169 ) ) + $ SUBNAM( I:I ) = CHAR( IC+64 ) + 20 CONTINUE + END IF +* + ELSE IF( IZ.EQ.218 .OR. IZ.EQ.250 ) THEN +* +* Prime machines: ASCII+128 +* + IF( IC.GE.225 .AND. IC.LE.250 ) THEN + SUBNAM( 1:1 ) = CHAR( IC-32 ) + DO 30 I = 2, 6 + IC = ICHAR( SUBNAM( I:I ) ) + IF( IC.GE.225 .AND. IC.LE.250 ) + $ SUBNAM( I:I ) = CHAR( IC-32 ) + 30 CONTINUE + END IF + END IF +* + C1 = SUBNAM( 1:1 ) + SNAME = C1.EQ.'S' .OR. C1.EQ.'D' + CNAME = C1.EQ.'C' .OR. C1.EQ.'Z' + IF( .NOT.( CNAME .OR. SNAME ) ) + $ RETURN + C2 = SUBNAM( 2:3 ) + C3 = SUBNAM( 4:6 ) + C4 = C3( 2:3 ) +* + GO TO ( 110, 200, 300 ) ISPEC +* + 110 CONTINUE +* +* ISPEC = 1: block size +* +* In these examples, separate code is provided for setting NB for +* real and complex. We assume that NB will take the same value in +* single or double precision. +* + NB = 1 +* + IF( C2.EQ.'GE' ) THEN + IF( C3.EQ.'TRF' ) THEN + IF( SNAME ) THEN + NB = 64 + ELSE + NB = 64 + END IF + ELSE IF( C3.EQ.'QRF' .OR. C3.EQ.'RQF' .OR. C3.EQ.'LQF' .OR. + $ C3.EQ.'QLF' ) THEN + IF( SNAME ) THEN + NB = 32 + ELSE + NB = 32 + END IF + ELSE IF( C3.EQ.'HRD' ) THEN + IF( SNAME ) THEN + NB = 32 + ELSE + NB = 32 + END IF + ELSE IF( C3.EQ.'BRD' ) THEN + IF( SNAME ) THEN + NB = 32 + ELSE + NB = 32 + END IF + ELSE IF( C3.EQ.'TRI' ) THEN + IF( SNAME ) THEN + NB = 64 + ELSE + NB = 64 + END IF + END IF + ELSE IF( C2.EQ.'PO' ) THEN + IF( C3.EQ.'TRF' ) THEN + IF( SNAME ) THEN + NB = 64 + ELSE + NB = 64 + END IF + END IF + ELSE IF( C2.EQ.'SY' ) THEN + IF( C3.EQ.'TRF' ) THEN + IF( SNAME ) THEN + NB = 64 + ELSE + NB = 64 + END IF + ELSE IF( SNAME .AND. C3.EQ.'TRD' ) THEN + NB = 32 + ELSE IF( SNAME .AND. C3.EQ.'GST' ) THEN + NB = 64 + END IF + ELSE IF( CNAME .AND. C2.EQ.'HE' ) THEN + IF( C3.EQ.'TRF' ) THEN + NB = 64 + ELSE IF( C3.EQ.'TRD' ) THEN + NB = 32 + ELSE IF( C3.EQ.'GST' ) THEN + NB = 64 + END IF + ELSE IF( SNAME .AND. C2.EQ.'OR' ) THEN + IF( C3( 1:1 ).EQ.'G' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NB = 32 + END IF + ELSE IF( C3( 1:1 ).EQ.'M' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NB = 32 + END IF + END IF + ELSE IF( CNAME .AND. C2.EQ.'UN' ) THEN + IF( C3( 1:1 ).EQ.'G' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NB = 32 + END IF + ELSE IF( C3( 1:1 ).EQ.'M' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NB = 32 + END IF + END IF + ELSE IF( C2.EQ.'GB' ) THEN + IF( C3.EQ.'TRF' ) THEN + IF( SNAME ) THEN + IF( N4.LE.64 ) THEN + NB = 1 + ELSE + NB = 32 + END IF + ELSE + IF( N4.LE.64 ) THEN + NB = 1 + ELSE + NB = 32 + END IF + END IF + END IF + ELSE IF( C2.EQ.'PB' ) THEN + IF( C3.EQ.'TRF' ) THEN + IF( SNAME ) THEN + IF( N2.LE.64 ) THEN + NB = 1 + ELSE + NB = 32 + END IF + ELSE + IF( N2.LE.64 ) THEN + NB = 1 + ELSE + NB = 32 + END IF + END IF + END IF + ELSE IF( C2.EQ.'TR' ) THEN + IF( C3.EQ.'TRI' ) THEN + IF( SNAME ) THEN + NB = 64 + ELSE + NB = 64 + END IF + END IF + ELSE IF( C2.EQ.'LA' ) THEN + IF( C3.EQ.'UUM' ) THEN + IF( SNAME ) THEN + NB = 64 + ELSE + NB = 64 + END IF + END IF + ELSE IF( SNAME .AND. C2.EQ.'ST' ) THEN + IF( C3.EQ.'EBZ' ) THEN + NB = 1 + END IF + END IF + myILAENV = NB + RETURN +* + 200 CONTINUE +* +* ISPEC = 2: minimum block size +* + NBMIN = 2 + IF( C2.EQ.'GE' ) THEN + IF( C3.EQ.'QRF' .OR. C3.EQ.'RQF' .OR. C3.EQ.'LQF' .OR. + $ C3.EQ.'QLF' ) THEN + IF( SNAME ) THEN + NBMIN = 2 + ELSE + NBMIN = 2 + END IF + ELSE IF( C3.EQ.'HRD' ) THEN + IF( SNAME ) THEN + NBMIN = 2 + ELSE + NBMIN = 2 + END IF + ELSE IF( C3.EQ.'BRD' ) THEN + IF( SNAME ) THEN + NBMIN = 2 + ELSE + NBMIN = 2 + END IF + ELSE IF( C3.EQ.'TRI' ) THEN + IF( SNAME ) THEN + NBMIN = 2 + ELSE + NBMIN = 2 + END IF + END IF + ELSE IF( C2.EQ.'SY' ) THEN + IF( C3.EQ.'TRF' ) THEN + IF( SNAME ) THEN + NBMIN = 8 + ELSE + NBMIN = 8 + END IF + ELSE IF( SNAME .AND. C3.EQ.'TRD' ) THEN + NBMIN = 2 + END IF + ELSE IF( CNAME .AND. C2.EQ.'HE' ) THEN + IF( C3.EQ.'TRD' ) THEN + NBMIN = 2 + END IF + ELSE IF( SNAME .AND. C2.EQ.'OR' ) THEN + IF( C3( 1:1 ).EQ.'G' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NBMIN = 2 + END IF + ELSE IF( C3( 1:1 ).EQ.'M' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NBMIN = 2 + END IF + END IF + ELSE IF( CNAME .AND. C2.EQ.'UN' ) THEN + IF( C3( 1:1 ).EQ.'G' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NBMIN = 2 + END IF + ELSE IF( C3( 1:1 ).EQ.'M' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NBMIN = 2 + END IF + END IF + END IF + myILAENV = NBMIN + RETURN +* + 300 CONTINUE +* +* ISPEC = 3: crossover point +* + NX = 0 + IF( C2.EQ.'GE' ) THEN + IF( C3.EQ.'QRF' .OR. C3.EQ.'RQF' .OR. C3.EQ.'LQF' .OR. + $ C3.EQ.'QLF' ) THEN + IF( SNAME ) THEN + NX = 128 + ELSE + NX = 128 + END IF + ELSE IF( C3.EQ.'HRD' ) THEN + IF( SNAME ) THEN + NX = 128 + ELSE + NX = 128 + END IF + ELSE IF( C3.EQ.'BRD' ) THEN + IF( SNAME ) THEN + NX = 128 + ELSE + NX = 128 + END IF + END IF + ELSE IF( C2.EQ.'SY' ) THEN + IF( SNAME .AND. C3.EQ.'TRD' ) THEN + NX = 32 + END IF + ELSE IF( CNAME .AND. C2.EQ.'HE' ) THEN + IF( C3.EQ.'TRD' ) THEN + NX = 32 + END IF + ELSE IF( SNAME .AND. C2.EQ.'OR' ) THEN + IF( C3( 1:1 ).EQ.'G' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NX = 128 + END IF + END IF + ELSE IF( CNAME .AND. C2.EQ.'UN' ) THEN + IF( C3( 1:1 ).EQ.'G' ) THEN + IF( C4.EQ.'QR' .OR. C4.EQ.'RQ' .OR. C4.EQ.'LQ' .OR. + $ C4.EQ.'QL' .OR. C4.EQ.'HR' .OR. C4.EQ.'TR' .OR. + $ C4.EQ.'BR' ) THEN + NX = 128 + END IF + END IF + END IF + myILAENV = NX + RETURN +* + 400 CONTINUE +* +* ISPEC = 4: number of shifts (used by xHSEQR) +* + myILAENV = 6 + RETURN +* + 500 CONTINUE +* +* ISPEC = 5: minimum column dimension (not used) +* + myILAENV = 2 + RETURN +* + 600 CONTINUE +* +* ISPEC = 6: crossover point for SVD (used by xGELSS and xGESVD) +* + myILAENV = INT( REAL( MIN( N1, N2 ) )*1.6E0 ) + RETURN +* + 700 CONTINUE +* +* ISPEC = 7: number of processors (not used) +* + myILAENV = 1 + RETURN +* + 800 CONTINUE +* +* ISPEC = 8: crossover point for multishift (used by xHSEQR) +* + myILAENV = 50 + RETURN +* + 900 CONTINUE +* +* ISPEC = 9: maximum size of the subproblems at the bottom of the +* computation tree in the divide-and-conquer algorithm +* (used by xGELSD and xGESDD) +* + myILAENV = 25 + RETURN +* + 1000 CONTINUE +* +* ISPEC = 10: ieee NaN arithmetic can be trusted not to trap +* +C myILAENV = 0 + myILAENV = 1 + IF(myILAENV.EQ.1 ) THEN + myILAENV = myIEEECK( 0, 0.0, 1.0 ) + END IF + RETURN +* + 1100 CONTINUE +* +* ISPEC = 11: infinity arithmetic can be trusted not to trap +* +C myILAENV = 0 + myILAENV = 1 + IF(myILAENV.EQ.1 ) THEN + myILAENV = myIEEECK( 1, 0.0, 1.0 ) + END IF + RETURN +* +* End of ILAENV +* + END + + LOGICAL FUNCTION myLSAME( CA, CB ) +* +* -- LAPACK auxiliary routine (version 3.0) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* September 30, 1994 +* +* .. Scalar Arguments .. + CHARACTER CA, CB +* .. +* +* Purpose +* ======= +* +* myLSAME returns .TRUE. if CA is the same letter as CB regardless of +* case. +* +* Arguments +* ========= +* +* CA (input) CHARACTER*1 +* CB (input) CHARACTER*1 +* CA and CB specify the single characters to be compared. +* +* ===================================================================== +* +* .. Intrinsic Functions .. + INTRINSIC ICHAR +* .. +* .. Local Scalars .. + INTEGER INTA, INTB, ZCODE +* .. +* .. Executable Statements .. +* +* Test if the characters are equal +* + myLSAME = CA.EQ.CB + IF( myLSAME ) + $ RETURN +* +* Now test for equivalence if both characters are alphabetic. +* + ZCODE = ICHAR( 'Z' ) +* +* Use 'Z' rather than 'A' so that ASCII can be detected on Prime +* machines, on which ICHAR returns a value with bit 8 set. +* ICHAR('A') on Prime machines returns 193 which is the same as +* ICHAR('A') on an EBCDIC machine. +* + INTA = ICHAR( CA ) + INTB = ICHAR( CB ) +* + IF( ZCODE.EQ.90 .OR. ZCODE.EQ.122 ) THEN +* +* ASCII is assumed - ZCODE is the ASCII code of either lower or +* upper case 'Z'. +* + IF( INTA.GE.97 .AND. INTA.LE.122 ) INTA = INTA - 32 + IF( INTB.GE.97 .AND. INTB.LE.122 ) INTB = INTB - 32 +* + ELSE IF( ZCODE.EQ.233 .OR. ZCODE.EQ.169 ) THEN +* +* EBCDIC is assumed - ZCODE is the EBCDIC code of either lower or +* upper case 'Z'. +* + IF( INTA.GE.129 .AND. INTA.LE.137 .OR. + $ INTA.GE.145 .AND. INTA.LE.153 .OR. + $ INTA.GE.162 .AND. INTA.LE.169 ) INTA = INTA + 64 + IF( INTB.GE.129 .AND. INTB.LE.137 .OR. + $ INTB.GE.145 .AND. INTB.LE.153 .OR. + $ INTB.GE.162 .AND. INTB.LE.169 ) INTB = INTB + 64 +* + ELSE IF( ZCODE.EQ.218 .OR. ZCODE.EQ.250 ) THEN +* +* ASCII is assumed, on Prime machines - ZCODE is the ASCII code +* plus 128 of either lower or upper case 'Z'. +* + IF( INTA.GE.225 .AND. INTA.LE.250 ) INTA = INTA - 32 + IF( INTB.GE.225 .AND. INTB.LE.250 ) INTB = INTB - 32 + END IF + myLSAME = INTA.EQ.INTB +* +* RETURN +* +* End of myLSAME +* + END + SUBROUTINE myXERBLA( SRNAME, INFO ) +* +* -- LAPACK auxiliary routine (preliminary version) -- +* Univ. of Tennessee, Univ. of California Berkeley, NAG Ltd., +* Courant Institute, Argonne National Lab, and Rice University +* February 29, 1992 +* +* .. Scalar Arguments .. + CHARACTER*6 SRNAME + INTEGER INFO +* .. +* +* Purpose +* ======= +* +* myXERBLA is an error handler for the LAPACK routines. +* It is called by an LAPACK routine if an input parameter has an +* invalid value. A message is printed and execution stops. +* +* Installers may consider modifying the STOP statement in order to +* call system-specific exception-handling facilities. +* +* Arguments +* ========= +* +* SRNAME (input) CHARACTER*6 +* The name of the routine which called myXERBLA. +* +* INFO (input) INTEGER +* The position of the invalid parameter in the parameter list +* of the calling routine. +* +* + WRITE( *, FMT = 9999 )SRNAME, INFO +* + STOP +* + 9999 FORMAT( ' ** On entry to ', A6, ' parameter number ', I2, ' had ', + $ 'an illegal value' ) +* +* End of myXERBLA +* + END diff --git a/src/eos/kp_q_spln.f b/src/eos/kp_q_spln.f index b9ac802..c413cf1 100644 --- a/src/eos/kp_q_spln.f +++ b/src/eos/kp_q_spln.f @@ -1,14933 +1,15011 @@ -C========================================================================= -C Kp_Q_spln: Returns equilibrium constant for a given molecule and temperature. -C -C Inputs: -C SPNAME [char] species name according to the table below. -C TEMP [real] temperature (in K) at which Kp is needed -C -C History: -C 28-jun-2007: First version written by N. Piskunov including 57 species. -C Molecular equilibium tabulated by P. Barklem, resampled -C for optimal spline interpolation and converted to Fortran -C DATA statements by J. Valenti -C -C 15-dec-2007: Second version includes 58 molecular species. -C Tabulated values are now alog10(Kp)+D0*5040/T vs alog10(T), -C where Kp is an equilibrium constant in N/m^2, D0 is the -C dissociation energy (eV) at 0 K, and T is temperature (K). -C In this version, we start using a separate alog10(T) grid -C for each species, rather than a common THETA=5040/T grid -C for all species. We copied D0 from MOLCON in eos.f, except -C for CH-, OH-, SiH-, SiN, and MgS, which we (JV) deduced from -C Barklem data. -C -C 17-aug-2020: Third version includes 291 molecular and 284 atomic species. -C Tabulated values are now alog10(Kp)+D0*5040/T vs alog10(T), -C where Kp is an equilibrium constant in N/m^2, D0 is the -C dissociation energy (eV) at 0 K, and T is temperature (K). -C In this version the range of temperatures is extended to -C 1000000K. -C -C 4-apr-2022: Subroutine data modified and the subroutine text generated -C by IDL program qk_spl_nodes_f77.pro with errthr=0.000100 -C -C Outputs: -C K_spln [real*8] equilibrium constant (in dynes/cm^2) at temperature T, -C Q_spln [real*8] partition functions at temperature T, -C both interpolated from Paul Barklem's tables. -C -C To obtain molecular equilibrium constants, KP: -C -C D2 = SPL_INIT(TK_,K_) -C KP(T) = SPL_INTERP(TK_,K_,D2,TLOG) -C - D0*5040/T -C -C To obtain partition functions,Q: -C -C D2 = SPL_INIT(TQ_,Q_) -C Q(T) = SPL_INTERP(TQ_,Q_,D2,TLOG) -C -C Note that KP_Q_SPLN returns log10(Q) and log10(Kp)+D0*5040/T -C -C Reference: -C Paul Barklem, Remo Collet, 2016, A&A 588, 96. -C - SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,BARKLEM) -C - IMPLICIT NONE - CHARACTER SPNAME*(*) - REAL TEMP - LOGICAL BARKLEM - REAL*8 Q_spln,K_spln -C -C Local variables -C - LOGICAL FIRST - INTEGER MSPEC,NTQ,NTK,KLO,KHI,I,II,ISPEC - PARAMETER(MSPEC=291, NTQ=47, NTK=59) - INTEGER MTQ(MSPEC),MTK(MSPEC) - REAL*8 TLOG,A,U(59),SPL_INTERP -C - CHARACTER SPLIST(MSPEC)*8 - REAL*8 TQ(NTQ,MSPEC),Q(NTQ,MSPEC),Q2(NTQ,MSPEC) - REAL*8 TK(NTK,MSPEC),K(NTK,MSPEC),K2(NTK,MSPEC) - REAL*8 TQ_H2 (NTQ),TQ_Li2 (NTQ),TQ_B2 (NTQ), - * TQ_C2 (NTQ),TQ_N2 (NTQ),TQ_O2 (NTQ),TQ_F2 (NTQ), - * TQ_Na2 (NTQ),TQ_Mg2 (NTQ),TQ_Al2 (NTQ),TQ_Si2 (NTQ), - * TQ_P2 (NTQ),TQ_S2 (NTQ),TQ_Cl2 (NTQ),TQ_K2 (NTQ), - * TQ_Cu2 (NTQ),TQ_As2 (NTQ),TQ_Se2 (NTQ),TQ_Sb2 (NTQ), - * TQ_Te2 (NTQ),TQ_I2 (NTQ),TQ_Cs2 (NTQ),TQ_H2p (NTQ), - * TQ_He2p (NTQ),TQ_C2p (NTQ),TQ_N2p (NTQ),TQ_O2p (NTQ), - * TQ_Ne2p (NTQ),TQ_P2p (NTQ),TQ_S2p (NTQ),TQ_H2m (NTQ), - * TQ_C2m (NTQ),TQ_LiH (NTQ),TQ_BeH (NTQ),TQ_BH (NTQ), - * TQ_CH (NTQ),TQ_NH (NTQ),TQ_OH (NTQ),TQ_HF (NTQ), - * TQ_NaH (NTQ),TQ_MgH (NTQ),TQ_AlH (NTQ),TQ_SiH (NTQ), - * TQ_PH (NTQ),TQ_HS (NTQ),TQ_HCl (NTQ),TQ_KH (NTQ), - * TQ_CaH (NTQ),TQ_TiH (NTQ),TQ_CrH (NTQ),TQ_MnH (NTQ), - * TQ_FeH (NTQ),TQ_CoH (NTQ),TQ_NiH (NTQ),TQ_CuH (NTQ), - * TQ_ZnH (NTQ),TQ_GaH (NTQ),TQ_GeH (NTQ),TQ_AsH (NTQ), - * TQ_SeH (NTQ),TQ_HBr (NTQ),TQ_RbH (NTQ),TQ_SrH (NTQ), - * TQ_AgH (NTQ),TQ_CdH (NTQ),TQ_InH (NTQ),TQ_SnH (NTQ), - * TQ_SbH (NTQ),TQ_TeH (NTQ),TQ_HI (NTQ),TQ_CsH (NTQ), - * TQ_BaH (NTQ),TQ_YbH (NTQ),TQ_PtH (NTQ),TQ_AuH (NTQ), - * TQ_HgH (NTQ),TQ_TlH (NTQ),TQ_PbH (NTQ),TQ_BiH (NTQ), - * TQ_HeHp (NTQ),TQ_BeHp (NTQ),TQ_CHp (NTQ),TQ_NHp (NTQ), - * TQ_OHp (NTQ),TQ_HFp (NTQ),TQ_NeHp (NTQ),TQ_MgHp (NTQ), - * TQ_AlHp (NTQ),TQ_SiHp (NTQ),TQ_PHp (NTQ),TQ_SHp (NTQ), - * TQ_HClp (NTQ),TQ_ZnHp (NTQ),TQ_HBrp (NTQ),TQ_CdHp (NTQ), - * TQ_HgHp (NTQ),TQ_CHm (NTQ),TQ_OHm (NTQ),TQ_SiHm (NTQ), - * TQ_HSm (NTQ),TQ_CN (NTQ),TQ_CO (NTQ),TQ_CF (NTQ), - * TQ_SiC (NTQ),TQ_CP (NTQ),TQ_CS (NTQ),TQ_CCl (NTQ), - * TQ_CSe (NTQ),TQ_CBr (NTQ),TQ_RhC (NTQ),TQ_IrC (NTQ), - * TQ_PtC (NTQ),TQ_CNp (NTQ),TQ_COp (NTQ),TQ_CNm (NTQ), - * TQ_CSm (NTQ),TQ_BN (NTQ),TQ_NO (NTQ),TQ_NF (NTQ), - * TQ_AlN (NTQ),TQ_SiN (NTQ),TQ_PN (NTQ),TQ_NS (NTQ), - * TQ_NCl (NTQ),TQ_TiN (NTQ),TQ_AsN (NTQ),TQ_SeN (NTQ), - * TQ_ZrN (NTQ),TQ_NOp (NTQ),TQ_NSp (NTQ),TQ_LiO (NTQ), - * TQ_BeO (NTQ),TQ_BO (NTQ),TQ_FO (NTQ),TQ_NaO (NTQ), - * TQ_MgO (NTQ),TQ_AlO (NTQ),TQ_SiO (NTQ),TQ_PO (NTQ), - * TQ_SO (NTQ),TQ_ClO (NTQ),TQ_KO (NTQ),TQ_CaO (NTQ), - * TQ_ScO (NTQ),TQ_TiO (NTQ),TQ_VO (NTQ),TQ_CrO (NTQ), - * TQ_MnO (NTQ),TQ_FeO (NTQ),TQ_NiO (NTQ),TQ_CuO (NTQ), - * TQ_GaO (NTQ),TQ_GeO (NTQ),TQ_AsO (NTQ),TQ_SeO (NTQ), - * TQ_BrO (NTQ),TQ_RbO (NTQ),TQ_SrO (NTQ),TQ_YO (NTQ), - * TQ_ZrO (NTQ),TQ_NbO (NTQ),TQ_InO (NTQ),TQ_SnO (NTQ), - * TQ_SbO (NTQ),TQ_TeO (NTQ),TQ_IO (NTQ),TQ_BaO (NTQ), - * TQ_LaO (NTQ),TQ_TbO (NTQ),TQ_LuO (NTQ),TQ_HfO (NTQ), - * TQ_TaO (NTQ),TQ_WO (NTQ),TQ_PtO (NTQ),TQ_PbO (NTQ), - * TQ_BiO (NTQ),TQ_ThO (NTQ),TQ_BOp (NTQ),TQ_SiOp (NTQ), - * TQ_POp (NTQ),TQ_SOp (NTQ),TQ_AsOp (NTQ),TQ_TaOp (NTQ), - * TQ_FeOm (NTQ),TQ_LiF (NTQ),TQ_BeF (NTQ),TQ_BF (NTQ), - * TQ_NaF (NTQ),TQ_MgF (NTQ),TQ_AlF (NTQ),TQ_SiF (NTQ), - * TQ_PF (NTQ),TQ_SF (NTQ),TQ_KF (NTQ),TQ_CaF (NTQ), - * TQ_ScF (NTQ),TQ_MnF (NTQ),TQ_NiF (NTQ),TQ_CuF (NTQ), - * TQ_ZnF (NTQ),TQ_GaF (NTQ),TQ_GeF (NTQ),TQ_AsF (NTQ), - * TQ_SeF (NTQ),TQ_BrF (NTQ),TQ_RbF (NTQ),TQ_SrF (NTQ), - * TQ_YF (NTQ),TQ_AgF (NTQ),TQ_CdF (NTQ),TQ_InF (NTQ), - * TQ_SnF (NTQ),TQ_SbF (NTQ),TQ_IF (NTQ),TQ_CsF (NTQ), - * TQ_BaF (NTQ),TQ_LaF (NTQ),TQ_HoF (NTQ),TQ_YbF (NTQ), - * TQ_LuF (NTQ),TQ_HgF (NTQ),TQ_TlF (NTQ),TQ_PbF (NTQ), - * TQ_LiNa (NTQ),TQ_AsP (NTQ),TQ_SbP (NTQ),TQ_BeS (NTQ), - * TQ_BS (NTQ),TQ_MgS (NTQ),TQ_AlS (NTQ),TQ_SiS (NTQ), - * TQ_PS (NTQ),TQ_CaS (NTQ),TQ_ScS (NTQ),TQ_TiS (NTQ), - * TQ_CrS (NTQ),TQ_CuS (NTQ),TQ_GeS (NTQ),TQ_AsS (NTQ), - * TQ_SeS (NTQ),TQ_SrS (NTQ),TQ_YS (NTQ),TQ_SnS (NTQ), - * TQ_TeS (NTQ),TQ_BaS (NTQ),TQ_LaS (NTQ),TQ_PbS (NTQ), - * TQ_BiS (NTQ),TQ_LiCl (NTQ),TQ_BeCl (NTQ),TQ_BCl (NTQ), - * TQ_NaCl (NTQ),TQ_MgCl (NTQ),TQ_AlCl (NTQ),TQ_SiCl (NTQ), - * TQ_PCl (NTQ),TQ_KCl (NTQ),TQ_CaCl (NTQ),TQ_ScCl (NTQ), - * TQ_MnCl (NTQ),TQ_FeCl (NTQ),TQ_CuCl (NTQ),TQ_ZnCl (NTQ), - * TQ_GaCl (NTQ),TQ_GeCl (NTQ),TQ_AsCl (NTQ),TQ_SeCl (NTQ), - * TQ_BrCl (NTQ),TQ_RbCl (NTQ),TQ_SrCl (NTQ),TQ_YCl (NTQ), - * TQ_AgCl (NTQ),TQ_CdCl (NTQ),TQ_InCl (NTQ),TQ_SnCl (NTQ), - * TQ_SbCl (NTQ),TQ_ICl (NTQ),TQ_CsCl (NTQ),TQ_BaCl (NTQ), - * TQ_YbCl (NTQ),TQ_AuCl (NTQ),TQ_HgCl (NTQ),TQ_TlCl (NTQ), - * TQ_PbCl (NTQ),TQ_AlSe (NTQ),TQ_SiSe (NTQ),TQ_GeSe (NTQ), - * TQ_KBr (NTQ),TQ_SiTe (NTQ),TQ_GeTe (NTQ),TQ_KI (NTQ) - REAL*8 Q_H2 (NTQ), Q_Li2 (NTQ), Q_B2 (NTQ), - * Q_C2 (NTQ), Q_N2 (NTQ), Q_O2 (NTQ), Q_F2 (NTQ), - * Q_Na2 (NTQ), Q_Mg2 (NTQ), Q_Al2 (NTQ), Q_Si2 (NTQ), - * Q_P2 (NTQ), Q_S2 (NTQ), Q_Cl2 (NTQ), Q_K2 (NTQ), - * Q_Cu2 (NTQ), Q_As2 (NTQ), Q_Se2 (NTQ), Q_Sb2 (NTQ), - * Q_Te2 (NTQ), Q_I2 (NTQ), Q_Cs2 (NTQ), Q_H2p (NTQ), - * Q_He2p (NTQ), Q_C2p (NTQ), Q_N2p (NTQ), Q_O2p (NTQ), - * Q_Ne2p (NTQ), Q_P2p (NTQ), Q_S2p (NTQ), Q_H2m (NTQ), - * Q_C2m (NTQ), Q_LiH (NTQ), Q_BeH (NTQ), Q_BH (NTQ), - * Q_CH (NTQ), Q_NH (NTQ), Q_OH (NTQ), Q_HF (NTQ), - * Q_NaH (NTQ), Q_MgH (NTQ), Q_AlH (NTQ), Q_SiH (NTQ), - * Q_PH (NTQ), Q_HS (NTQ), Q_HCl (NTQ), Q_KH (NTQ), - * Q_CaH (NTQ), Q_TiH (NTQ), Q_CrH (NTQ), Q_MnH (NTQ), - * Q_FeH (NTQ), Q_CoH (NTQ), Q_NiH (NTQ), Q_CuH (NTQ), - * Q_ZnH (NTQ), Q_GaH (NTQ), Q_GeH (NTQ), Q_AsH (NTQ), - * Q_SeH (NTQ), Q_HBr (NTQ), Q_RbH (NTQ), Q_SrH (NTQ), - * Q_AgH (NTQ), Q_CdH (NTQ), Q_InH (NTQ), Q_SnH (NTQ), - * Q_SbH (NTQ), Q_TeH (NTQ), Q_HI (NTQ), Q_CsH (NTQ), - * Q_BaH (NTQ), Q_YbH (NTQ), Q_PtH (NTQ), Q_AuH (NTQ), - * Q_HgH (NTQ), Q_TlH (NTQ), Q_PbH (NTQ), Q_BiH (NTQ), - * Q_HeHp (NTQ), Q_BeHp (NTQ), Q_CHp (NTQ), Q_NHp (NTQ), - * Q_OHp (NTQ), Q_HFp (NTQ), Q_NeHp (NTQ), Q_MgHp (NTQ), - * Q_AlHp (NTQ), Q_SiHp (NTQ), Q_PHp (NTQ), Q_SHp (NTQ), - * Q_HClp (NTQ), Q_ZnHp (NTQ), Q_HBrp (NTQ), Q_CdHp (NTQ), - * Q_HgHp (NTQ), Q_CHm (NTQ), Q_OHm (NTQ), Q_SiHm (NTQ), - * Q_HSm (NTQ), Q_CN (NTQ), Q_CO (NTQ), Q_CF (NTQ), - * Q_SiC (NTQ), Q_CP (NTQ), Q_CS (NTQ), Q_CCl (NTQ), - * Q_CSe (NTQ), Q_CBr (NTQ), Q_RhC (NTQ), Q_IrC (NTQ), - * Q_PtC (NTQ), Q_CNp (NTQ), Q_COp (NTQ), Q_CNm (NTQ), - * Q_CSm (NTQ), Q_BN (NTQ), Q_NO (NTQ), Q_NF (NTQ), - * Q_AlN (NTQ), Q_SiN (NTQ), Q_PN (NTQ), Q_NS (NTQ), - * Q_NCl (NTQ), Q_TiN (NTQ), Q_AsN (NTQ), Q_SeN (NTQ), - * Q_ZrN (NTQ), Q_NOp (NTQ), Q_NSp (NTQ), Q_LiO (NTQ), - * Q_BeO (NTQ), Q_BO (NTQ), Q_FO (NTQ), Q_NaO (NTQ), - * Q_MgO (NTQ), Q_AlO (NTQ), Q_SiO (NTQ), Q_PO (NTQ), - * Q_SO (NTQ), Q_ClO (NTQ), Q_KO (NTQ), Q_CaO (NTQ), - * Q_ScO (NTQ), Q_TiO (NTQ), Q_VO (NTQ), Q_CrO (NTQ), - * Q_MnO (NTQ), Q_FeO (NTQ), Q_NiO (NTQ), Q_CuO (NTQ), - * Q_GaO (NTQ), Q_GeO (NTQ), Q_AsO (NTQ), Q_SeO (NTQ), - * Q_BrO (NTQ), Q_RbO (NTQ), Q_SrO (NTQ), Q_YO (NTQ), - * Q_ZrO (NTQ), Q_NbO (NTQ), Q_InO (NTQ), Q_SnO (NTQ), - * Q_SbO (NTQ), Q_TeO (NTQ), Q_IO (NTQ), Q_BaO (NTQ), - * Q_LaO (NTQ), Q_TbO (NTQ), Q_LuO (NTQ), Q_HfO (NTQ), - * Q_TaO (NTQ), Q_WO (NTQ), Q_PtO (NTQ), Q_PbO (NTQ), - * Q_BiO (NTQ), Q_ThO (NTQ), Q_BOp (NTQ), Q_SiOp (NTQ), - * Q_POp (NTQ), Q_SOp (NTQ), Q_AsOp (NTQ), Q_TaOp (NTQ), - * Q_FeOm (NTQ), Q_LiF (NTQ), Q_BeF (NTQ), Q_BF (NTQ), - * Q_NaF (NTQ), Q_MgF (NTQ), Q_AlF (NTQ), Q_SiF (NTQ), - * Q_PF (NTQ), Q_SF (NTQ), Q_KF (NTQ), Q_CaF (NTQ), - * Q_ScF (NTQ), Q_MnF (NTQ), Q_NiF (NTQ), Q_CuF (NTQ), - * Q_ZnF (NTQ), Q_GaF (NTQ), Q_GeF (NTQ), Q_AsF (NTQ), - * Q_SeF (NTQ), Q_BrF (NTQ), Q_RbF (NTQ), Q_SrF (NTQ), - * Q_YF (NTQ), Q_AgF (NTQ), Q_CdF (NTQ), Q_InF (NTQ), - * Q_SnF (NTQ), Q_SbF (NTQ), Q_IF (NTQ), Q_CsF (NTQ), - * Q_BaF (NTQ), Q_LaF (NTQ), Q_HoF (NTQ), Q_YbF (NTQ), - * Q_LuF (NTQ), Q_HgF (NTQ), Q_TlF (NTQ), Q_PbF (NTQ), - * Q_LiNa (NTQ), Q_AsP (NTQ), Q_SbP (NTQ), Q_BeS (NTQ), - * Q_BS (NTQ), Q_MgS (NTQ), Q_AlS (NTQ), Q_SiS (NTQ), - * Q_PS (NTQ), Q_CaS (NTQ), Q_ScS (NTQ), Q_TiS (NTQ), - * Q_CrS (NTQ), Q_CuS (NTQ), Q_GeS (NTQ), Q_AsS (NTQ), - * Q_SeS (NTQ), Q_SrS (NTQ), Q_YS (NTQ), Q_SnS (NTQ), - * Q_TeS (NTQ), Q_BaS (NTQ), Q_LaS (NTQ), Q_PbS (NTQ), - * Q_BiS (NTQ), Q_LiCl (NTQ), Q_BeCl (NTQ), Q_BCl (NTQ), - * Q_NaCl (NTQ), Q_MgCl (NTQ), Q_AlCl (NTQ), Q_SiCl (NTQ), - * Q_PCl (NTQ), Q_KCl (NTQ), Q_CaCl (NTQ), Q_ScCl (NTQ), - * Q_MnCl (NTQ), Q_FeCl (NTQ), Q_CuCl (NTQ), Q_ZnCl (NTQ), - * Q_GaCl (NTQ), Q_GeCl (NTQ), Q_AsCl (NTQ), Q_SeCl (NTQ), - * Q_BrCl (NTQ), Q_RbCl (NTQ), Q_SrCl (NTQ), Q_YCl (NTQ), - * Q_AgCl (NTQ), Q_CdCl (NTQ), Q_InCl (NTQ), Q_SnCl (NTQ), - * Q_SbCl (NTQ), Q_ICl (NTQ), Q_CsCl (NTQ), Q_BaCl (NTQ), - * Q_YbCl (NTQ), Q_AuCl (NTQ), Q_HgCl (NTQ), Q_TlCl (NTQ), - * Q_PbCl (NTQ), Q_AlSe (NTQ), Q_SiSe (NTQ), Q_GeSe (NTQ), - * Q_KBr (NTQ), Q_SiTe (NTQ), Q_GeTe (NTQ), Q_KI (NTQ) - REAL*8 TK_H2 (NTK),TK_Li2 (NTK),TK_B2 (NTK), - * TK_C2 (NTK),TK_N2 (NTK),TK_O2 (NTK),TK_F2 (NTK), - * TK_Na2 (NTK),TK_Mg2 (NTK),TK_Al2 (NTK),TK_Si2 (NTK), - * TK_P2 (NTK),TK_S2 (NTK),TK_Cl2 (NTK),TK_K2 (NTK), - * TK_Cu2 (NTK),TK_As2 (NTK),TK_Se2 (NTK),TK_Sb2 (NTK), - * TK_Te2 (NTK),TK_I2 (NTK),TK_Cs2 (NTK),TK_H2p (NTK), - * TK_He2p (NTK),TK_C2p (NTK),TK_N2p (NTK),TK_O2p (NTK), - * TK_Ne2p (NTK),TK_P2p (NTK),TK_S2p (NTK),TK_H2m (NTK), - * TK_C2m (NTK),TK_LiH (NTK),TK_BeH (NTK),TK_BH (NTK), - * TK_CH (NTK),TK_NH (NTK),TK_OH (NTK),TK_HF (NTK), - * TK_NaH (NTK),TK_MgH (NTK),TK_AlH (NTK),TK_SiH (NTK), - * TK_PH (NTK),TK_HS (NTK),TK_HCl (NTK),TK_KH (NTK), - * TK_CaH (NTK),TK_TiH (NTK),TK_CrH (NTK),TK_MnH (NTK), - * TK_FeH (NTK),TK_CoH (NTK),TK_NiH (NTK),TK_CuH (NTK), - * TK_ZnH (NTK),TK_GaH (NTK),TK_GeH (NTK),TK_AsH (NTK), - * TK_SeH (NTK),TK_HBr (NTK),TK_RbH (NTK),TK_SrH (NTK), - * TK_AgH (NTK),TK_CdH (NTK),TK_InH (NTK),TK_SnH (NTK), - * TK_SbH (NTK),TK_TeH (NTK),TK_HI (NTK),TK_CsH (NTK), - * TK_BaH (NTK),TK_YbH (NTK),TK_PtH (NTK),TK_AuH (NTK), - * TK_HgH (NTK),TK_TlH (NTK),TK_PbH (NTK),TK_BiH (NTK), - * TK_HeHp (NTK),TK_BeHp (NTK),TK_CHp (NTK),TK_NHp (NTK), - * TK_OHp (NTK),TK_HFp (NTK),TK_NeHp (NTK),TK_MgHp (NTK), - * TK_AlHp (NTK),TK_SiHp (NTK),TK_PHp (NTK),TK_SHp (NTK), - * TK_HClp (NTK),TK_ZnHp (NTK),TK_HBrp (NTK),TK_CdHp (NTK), - * TK_HgHp (NTK),TK_CHm (NTK),TK_OHm (NTK),TK_SiHm (NTK), - * TK_HSm (NTK),TK_CN (NTK),TK_CO (NTK),TK_CF (NTK), - * TK_SiC (NTK),TK_CP (NTK),TK_CS (NTK),TK_CCl (NTK), - * TK_CSe (NTK),TK_CBr (NTK),TK_RhC (NTK),TK_IrC (NTK), - * TK_PtC (NTK),TK_CNp (NTK),TK_COp (NTK),TK_CNm (NTK), - * TK_CSm (NTK),TK_BN (NTK),TK_NO (NTK),TK_NF (NTK), - * TK_AlN (NTK),TK_SiN (NTK),TK_PN (NTK),TK_NS (NTK), - * TK_NCl (NTK),TK_TiN (NTK),TK_AsN (NTK),TK_SeN (NTK), - * TK_ZrN (NTK),TK_NOp (NTK),TK_NSp (NTK),TK_LiO (NTK), - * TK_BeO (NTK),TK_BO (NTK),TK_FO (NTK),TK_NaO (NTK), - * TK_MgO (NTK),TK_AlO (NTK),TK_SiO (NTK),TK_PO (NTK), - * TK_SO (NTK),TK_ClO (NTK),TK_KO (NTK),TK_CaO (NTK), - * TK_ScO (NTK),TK_TiO (NTK),TK_VO (NTK),TK_CrO (NTK), - * TK_MnO (NTK),TK_FeO (NTK),TK_NiO (NTK),TK_CuO (NTK), - * TK_GaO (NTK),TK_GeO (NTK),TK_AsO (NTK),TK_SeO (NTK), - * TK_BrO (NTK),TK_RbO (NTK),TK_SrO (NTK),TK_YO (NTK), - * TK_ZrO (NTK),TK_NbO (NTK),TK_InO (NTK),TK_SnO (NTK), - * TK_SbO (NTK),TK_TeO (NTK),TK_IO (NTK),TK_BaO (NTK), - * TK_LaO (NTK),TK_TbO (NTK),TK_LuO (NTK),TK_HfO (NTK), - * TK_TaO (NTK),TK_WO (NTK),TK_PtO (NTK),TK_PbO (NTK), - * TK_BiO (NTK),TK_ThO (NTK),TK_BOp (NTK),TK_SiOp (NTK), - * TK_POp (NTK),TK_SOp (NTK),TK_AsOp (NTK),TK_TaOp (NTK), - * TK_FeOm (NTK),TK_LiF (NTK),TK_BeF (NTK),TK_BF (NTK), - * TK_NaF (NTK),TK_MgF (NTK),TK_AlF (NTK),TK_SiF (NTK), - * TK_PF (NTK),TK_SF (NTK),TK_KF (NTK),TK_CaF (NTK), - * TK_ScF (NTK),TK_MnF (NTK),TK_NiF (NTK),TK_CuF (NTK), - * TK_ZnF (NTK),TK_GaF (NTK),TK_GeF (NTK),TK_AsF (NTK), - * TK_SeF (NTK),TK_BrF (NTK),TK_RbF (NTK),TK_SrF (NTK), - * TK_YF (NTK),TK_AgF (NTK),TK_CdF (NTK),TK_InF (NTK), - * TK_SnF (NTK),TK_SbF (NTK),TK_IF (NTK),TK_CsF (NTK), - * TK_BaF (NTK),TK_LaF (NTK),TK_HoF (NTK),TK_YbF (NTK), - * TK_LuF (NTK),TK_HgF (NTK),TK_TlF (NTK),TK_PbF (NTK), - * TK_LiNa (NTK),TK_AsP (NTK),TK_SbP (NTK),TK_BeS (NTK), - * TK_BS (NTK),TK_MgS (NTK),TK_AlS (NTK),TK_SiS (NTK), - * TK_PS (NTK),TK_CaS (NTK),TK_ScS (NTK),TK_TiS (NTK), - * TK_CrS (NTK),TK_CuS (NTK),TK_GeS (NTK),TK_AsS (NTK), - * TK_SeS (NTK),TK_SrS (NTK),TK_YS (NTK),TK_SnS (NTK), - * TK_TeS (NTK),TK_BaS (NTK),TK_LaS (NTK),TK_PbS (NTK), - * TK_BiS (NTK),TK_LiCl (NTK),TK_BeCl (NTK),TK_BCl (NTK), - * TK_NaCl (NTK),TK_MgCl (NTK),TK_AlCl (NTK),TK_SiCl (NTK), - * TK_PCl (NTK),TK_KCl (NTK),TK_CaCl (NTK),TK_ScCl (NTK), - * TK_MnCl (NTK),TK_FeCl (NTK),TK_CuCl (NTK),TK_ZnCl (NTK), - * TK_GaCl (NTK),TK_GeCl (NTK),TK_AsCl (NTK),TK_SeCl (NTK), - * TK_BrCl (NTK),TK_RbCl (NTK),TK_SrCl (NTK),TK_YCl (NTK), - * TK_AgCl (NTK),TK_CdCl (NTK),TK_InCl (NTK),TK_SnCl (NTK), - * TK_SbCl (NTK),TK_ICl (NTK),TK_CsCl (NTK),TK_BaCl (NTK), - * TK_YbCl (NTK),TK_AuCl (NTK),TK_HgCl (NTK),TK_TlCl (NTK), - * TK_PbCl (NTK),TK_AlSe (NTK),TK_SiSe (NTK),TK_GeSe (NTK), - * TK_KBr (NTK),TK_SiTe (NTK),TK_GeTe (NTK),TK_KI (NTK) - REAL*8 K_H2 (NTK), K_Li2 (NTK), K_B2 (NTK), - * K_C2 (NTK), K_N2 (NTK), K_O2 (NTK), K_F2 (NTK), - * K_Na2 (NTK), K_Mg2 (NTK), K_Al2 (NTK), K_Si2 (NTK), - * K_P2 (NTK), K_S2 (NTK), K_Cl2 (NTK), K_K2 (NTK), - * K_Cu2 (NTK), K_As2 (NTK), K_Se2 (NTK), K_Sb2 (NTK), - * K_Te2 (NTK), K_I2 (NTK), K_Cs2 (NTK), K_H2p (NTK), - * K_He2p (NTK), K_C2p (NTK), K_N2p (NTK), K_O2p (NTK), - * K_Ne2p (NTK), K_P2p (NTK), K_S2p (NTK), K_H2m (NTK), - * K_C2m (NTK), K_LiH (NTK), K_BeH (NTK), K_BH (NTK), - * K_CH (NTK), K_NH (NTK), K_OH (NTK), K_HF (NTK), - * K_NaH (NTK), K_MgH (NTK), K_AlH (NTK), K_SiH (NTK), - * K_PH (NTK), K_HS (NTK), K_HCl (NTK), K_KH (NTK), - * K_CaH (NTK), K_TiH (NTK), K_CrH (NTK), K_MnH (NTK), - * K_FeH (NTK), K_CoH (NTK), K_NiH (NTK), K_CuH (NTK), - * K_ZnH (NTK), K_GaH (NTK), K_GeH (NTK), K_AsH (NTK), - * K_SeH (NTK), K_HBr (NTK), K_RbH (NTK), K_SrH (NTK), - * K_AgH (NTK), K_CdH (NTK), K_InH (NTK), K_SnH (NTK), - * K_SbH (NTK), K_TeH (NTK), K_HI (NTK), K_CsH (NTK), - * K_BaH (NTK), K_YbH (NTK), K_PtH (NTK), K_AuH (NTK), - * K_HgH (NTK), K_TlH (NTK), K_PbH (NTK), K_BiH (NTK), - * K_HeHp (NTK), K_BeHp (NTK), K_CHp (NTK), K_NHp (NTK), - * K_OHp (NTK), K_HFp (NTK), K_NeHp (NTK), K_MgHp (NTK), - * K_AlHp (NTK), K_SiHp (NTK), K_PHp (NTK), K_SHp (NTK), - * K_HClp (NTK), K_ZnHp (NTK), K_HBrp (NTK), K_CdHp (NTK), - * K_HgHp (NTK), K_CHm (NTK), K_OHm (NTK), K_SiHm (NTK), - * K_HSm (NTK), K_CN (NTK), K_CO (NTK), K_CF (NTK), - * K_SiC (NTK), K_CP (NTK), K_CS (NTK), K_CCl (NTK), - * K_CSe (NTK), K_CBr (NTK), K_RhC (NTK), K_IrC (NTK), - * K_PtC (NTK), K_CNp (NTK), K_COp (NTK), K_CNm (NTK), - * K_CSm (NTK), K_BN (NTK), K_NO (NTK), K_NF (NTK), - * K_AlN (NTK), K_SiN (NTK), K_PN (NTK), K_NS (NTK), - * K_NCl (NTK), K_TiN (NTK), K_AsN (NTK), K_SeN (NTK), - * K_ZrN (NTK), K_NOp (NTK), K_NSp (NTK), K_LiO (NTK), - * K_BeO (NTK), K_BO (NTK), K_FO (NTK), K_NaO (NTK), - * K_MgO (NTK), K_AlO (NTK), K_SiO (NTK), K_PO (NTK), - * K_SO (NTK), K_ClO (NTK), K_KO (NTK), K_CaO (NTK), - * K_ScO (NTK), K_TiO (NTK), K_VO (NTK), K_CrO (NTK), - * K_MnO (NTK), K_FeO (NTK), K_NiO (NTK), K_CuO (NTK), - * K_GaO (NTK), K_GeO (NTK), K_AsO (NTK), K_SeO (NTK), - * K_BrO (NTK), K_RbO (NTK), K_SrO (NTK), K_YO (NTK), - * K_ZrO (NTK), K_NbO (NTK), K_InO (NTK), K_SnO (NTK), - * K_SbO (NTK), K_TeO (NTK), K_IO (NTK), K_BaO (NTK), - * K_LaO (NTK), K_TbO (NTK), K_LuO (NTK), K_HfO (NTK), - * K_TaO (NTK), K_WO (NTK), K_PtO (NTK), K_PbO (NTK), - * K_BiO (NTK), K_ThO (NTK), K_BOp (NTK), K_SiOp (NTK), - * K_POp (NTK), K_SOp (NTK), K_AsOp (NTK), K_TaOp (NTK), - * K_FeOm (NTK), K_LiF (NTK), K_BeF (NTK), K_BF (NTK), - * K_NaF (NTK), K_MgF (NTK), K_AlF (NTK), K_SiF (NTK), - * K_PF (NTK), K_SF (NTK), K_KF (NTK), K_CaF (NTK), - * K_ScF (NTK), K_MnF (NTK), K_NiF (NTK), K_CuF (NTK), - * K_ZnF (NTK), K_GaF (NTK), K_GeF (NTK), K_AsF (NTK), - * K_SeF (NTK), K_BrF (NTK), K_RbF (NTK), K_SrF (NTK), - * K_YF (NTK), K_AgF (NTK), K_CdF (NTK), K_InF (NTK), - * K_SnF (NTK), K_SbF (NTK), K_IF (NTK), K_CsF (NTK), - * K_BaF (NTK), K_LaF (NTK), K_HoF (NTK), K_YbF (NTK), - * K_LuF (NTK), K_HgF (NTK), K_TlF (NTK), K_PbF (NTK), - * K_LiNa (NTK), K_AsP (NTK), K_SbP (NTK), K_BeS (NTK), - * K_BS (NTK), K_MgS (NTK), K_AlS (NTK), K_SiS (NTK), - * K_PS (NTK), K_CaS (NTK), K_ScS (NTK), K_TiS (NTK), - * K_CrS (NTK), K_CuS (NTK), K_GeS (NTK), K_AsS (NTK), - * K_SeS (NTK), K_SrS (NTK), K_YS (NTK), K_SnS (NTK), - * K_TeS (NTK), K_BaS (NTK), K_LaS (NTK), K_PbS (NTK), - * K_BiS (NTK), K_LiCl (NTK), K_BeCl (NTK), K_BCl (NTK), - * K_NaCl (NTK), K_MgCl (NTK), K_AlCl (NTK), K_SiCl (NTK), - * K_PCl (NTK), K_KCl (NTK), K_CaCl (NTK), K_ScCl (NTK), - * K_MnCl (NTK), K_FeCl (NTK), K_CuCl (NTK), K_ZnCl (NTK), - * K_GaCl (NTK), K_GeCl (NTK), K_AsCl (NTK), K_SeCl (NTK), - * K_BrCl (NTK), K_RbCl (NTK), K_SrCl (NTK), K_YCl (NTK), - * K_AgCl (NTK), K_CdCl (NTK), K_InCl (NTK), K_SnCl (NTK), - * K_SbCl (NTK), K_ICl (NTK), K_CsCl (NTK), K_BaCl (NTK), - * K_YbCl (NTK), K_AuCl (NTK), K_HgCl (NTK), K_TlCl (NTK), - * K_PbCl (NTK), K_AlSe (NTK), K_SiSe (NTK), K_GeSe (NTK), - * K_KBr (NTK), K_SiTe (NTK), K_GeTe (NTK), K_KI (NTK) - EQUIVALENCE (TQ(1, 1),TQ_H2 ),(TQ(1, 2),TQ_Li2 ) - EQUIVALENCE (TQ(1, 3),TQ_B2 ),(TQ(1, 4),TQ_C2 ) - EQUIVALENCE (TQ(1, 5),TQ_N2 ),(TQ(1, 6),TQ_O2 ) - EQUIVALENCE (TQ(1, 7),TQ_F2 ),(TQ(1, 8),TQ_Na2 ) - EQUIVALENCE (TQ(1, 9),TQ_Mg2 ),(TQ(1, 10),TQ_Al2 ) - EQUIVALENCE (TQ(1, 11),TQ_Si2 ),(TQ(1, 12),TQ_P2 ) - EQUIVALENCE (TQ(1, 13),TQ_S2 ),(TQ(1, 14),TQ_Cl2 ) - EQUIVALENCE (TQ(1, 15),TQ_K2 ),(TQ(1, 16),TQ_Cu2 ) - EQUIVALENCE (TQ(1, 17),TQ_As2 ),(TQ(1, 18),TQ_Se2 ) - EQUIVALENCE (TQ(1, 19),TQ_Sb2 ),(TQ(1, 20),TQ_Te2 ) - EQUIVALENCE (TQ(1, 21),TQ_I2 ),(TQ(1, 22),TQ_Cs2 ) - EQUIVALENCE (TQ(1, 23),TQ_H2p ),(TQ(1, 24),TQ_He2p ) - EQUIVALENCE (TQ(1, 25),TQ_C2p ),(TQ(1, 26),TQ_N2p ) - EQUIVALENCE (TQ(1, 27),TQ_O2p ),(TQ(1, 28),TQ_Ne2p ) - EQUIVALENCE (TQ(1, 29),TQ_P2p ),(TQ(1, 30),TQ_S2p ) - EQUIVALENCE (TQ(1, 31),TQ_H2m ),(TQ(1, 32),TQ_C2m ) - EQUIVALENCE (TQ(1, 33),TQ_LiH ),(TQ(1, 34),TQ_BeH ) - EQUIVALENCE (TQ(1, 35),TQ_BH ),(TQ(1, 36),TQ_CH ) - EQUIVALENCE (TQ(1, 37),TQ_NH ),(TQ(1, 38),TQ_OH ) - EQUIVALENCE (TQ(1, 39),TQ_HF ),(TQ(1, 40),TQ_NaH ) - EQUIVALENCE (TQ(1, 41),TQ_MgH ),(TQ(1, 42),TQ_AlH ) - EQUIVALENCE (TQ(1, 43),TQ_SiH ),(TQ(1, 44),TQ_PH ) - EQUIVALENCE (TQ(1, 45),TQ_HS ),(TQ(1, 46),TQ_HCl ) - EQUIVALENCE (TQ(1, 47),TQ_KH ),(TQ(1, 48),TQ_CaH ) - EQUIVALENCE (TQ(1, 49),TQ_TiH ),(TQ(1, 50),TQ_CrH ) - EQUIVALENCE (TQ(1, 51),TQ_MnH ),(TQ(1, 52),TQ_FeH ) - EQUIVALENCE (TQ(1, 53),TQ_CoH ),(TQ(1, 54),TQ_NiH ) - EQUIVALENCE (TQ(1, 55),TQ_CuH ),(TQ(1, 56),TQ_ZnH ) - EQUIVALENCE (TQ(1, 57),TQ_GaH ),(TQ(1, 58),TQ_GeH ) - EQUIVALENCE (TQ(1, 59),TQ_AsH ),(TQ(1, 60),TQ_SeH ) - EQUIVALENCE (TQ(1, 61),TQ_HBr ),(TQ(1, 62),TQ_RbH ) - EQUIVALENCE (TQ(1, 63),TQ_SrH ),(TQ(1, 64),TQ_AgH ) - EQUIVALENCE (TQ(1, 65),TQ_CdH ),(TQ(1, 66),TQ_InH ) - EQUIVALENCE (TQ(1, 67),TQ_SnH ),(TQ(1, 68),TQ_SbH ) - EQUIVALENCE (TQ(1, 69),TQ_TeH ),(TQ(1, 70),TQ_HI ) - EQUIVALENCE (TQ(1, 71),TQ_CsH ),(TQ(1, 72),TQ_BaH ) - EQUIVALENCE (TQ(1, 73),TQ_YbH ),(TQ(1, 74),TQ_PtH ) - EQUIVALENCE (TQ(1, 75),TQ_AuH ),(TQ(1, 76),TQ_HgH ) - EQUIVALENCE (TQ(1, 77),TQ_TlH ),(TQ(1, 78),TQ_PbH ) - EQUIVALENCE (TQ(1, 79),TQ_BiH ),(TQ(1, 80),TQ_HeHp ) - EQUIVALENCE (TQ(1, 81),TQ_BeHp ),(TQ(1, 82),TQ_CHp ) - EQUIVALENCE (TQ(1, 83),TQ_NHp ),(TQ(1, 84),TQ_OHp ) - EQUIVALENCE (TQ(1, 85),TQ_HFp ),(TQ(1, 86),TQ_NeHp ) - EQUIVALENCE (TQ(1, 87),TQ_MgHp ),(TQ(1, 88),TQ_AlHp ) - EQUIVALENCE (TQ(1, 89),TQ_SiHp ),(TQ(1, 90),TQ_PHp ) - EQUIVALENCE (TQ(1, 91),TQ_SHp ),(TQ(1, 92),TQ_HClp ) - EQUIVALENCE (TQ(1, 93),TQ_ZnHp ),(TQ(1, 94),TQ_HBrp ) - EQUIVALENCE (TQ(1, 95),TQ_CdHp ),(TQ(1, 96),TQ_HgHp ) - EQUIVALENCE (TQ(1, 97),TQ_CHm ),(TQ(1, 98),TQ_OHm ) - EQUIVALENCE (TQ(1, 99),TQ_SiHm ),(TQ(1,100),TQ_HSm ) - EQUIVALENCE (TQ(1,101),TQ_CN ),(TQ(1,102),TQ_CO ) - EQUIVALENCE (TQ(1,103),TQ_CF ),(TQ(1,104),TQ_SiC ) - EQUIVALENCE (TQ(1,105),TQ_CP ),(TQ(1,106),TQ_CS ) - EQUIVALENCE (TQ(1,107),TQ_CCl ),(TQ(1,108),TQ_CSe ) - EQUIVALENCE (TQ(1,109),TQ_CBr ),(TQ(1,110),TQ_RhC ) - EQUIVALENCE (TQ(1,111),TQ_IrC ),(TQ(1,112),TQ_PtC ) - EQUIVALENCE (TQ(1,113),TQ_CNp ),(TQ(1,114),TQ_COp ) - EQUIVALENCE (TQ(1,115),TQ_CNm ),(TQ(1,116),TQ_CSm ) - EQUIVALENCE (TQ(1,117),TQ_BN ),(TQ(1,118),TQ_NO ) - EQUIVALENCE (TQ(1,119),TQ_NF ),(TQ(1,120),TQ_AlN ) - EQUIVALENCE (TQ(1,121),TQ_SiN ),(TQ(1,122),TQ_PN ) - EQUIVALENCE (TQ(1,123),TQ_NS ),(TQ(1,124),TQ_NCl ) - EQUIVALENCE (TQ(1,125),TQ_TiN ),(TQ(1,126),TQ_AsN ) - EQUIVALENCE (TQ(1,127),TQ_SeN ),(TQ(1,128),TQ_ZrN ) - EQUIVALENCE (TQ(1,129),TQ_NOp ),(TQ(1,130),TQ_NSp ) - EQUIVALENCE (TQ(1,131),TQ_LiO ),(TQ(1,132),TQ_BeO ) - EQUIVALENCE (TQ(1,133),TQ_BO ),(TQ(1,134),TQ_FO ) - EQUIVALENCE (TQ(1,135),TQ_NaO ),(TQ(1,136),TQ_MgO ) - EQUIVALENCE (TQ(1,137),TQ_AlO ),(TQ(1,138),TQ_SiO ) - EQUIVALENCE (TQ(1,139),TQ_PO ),(TQ(1,140),TQ_SO ) - EQUIVALENCE (TQ(1,141),TQ_ClO ),(TQ(1,142),TQ_KO ) - EQUIVALENCE (TQ(1,143),TQ_CaO ),(TQ(1,144),TQ_ScO ) - EQUIVALENCE (TQ(1,145),TQ_TiO ),(TQ(1,146),TQ_VO ) - EQUIVALENCE (TQ(1,147),TQ_CrO ),(TQ(1,148),TQ_MnO ) - EQUIVALENCE (TQ(1,149),TQ_FeO ),(TQ(1,150),TQ_NiO ) - EQUIVALENCE (TQ(1,151),TQ_CuO ),(TQ(1,152),TQ_GaO ) - EQUIVALENCE (TQ(1,153),TQ_GeO ),(TQ(1,154),TQ_AsO ) - EQUIVALENCE (TQ(1,155),TQ_SeO ),(TQ(1,156),TQ_BrO ) - EQUIVALENCE (TQ(1,157),TQ_RbO ),(TQ(1,158),TQ_SrO ) - EQUIVALENCE (TQ(1,159),TQ_YO ),(TQ(1,160),TQ_ZrO ) - EQUIVALENCE (TQ(1,161),TQ_NbO ),(TQ(1,162),TQ_InO ) - EQUIVALENCE (TQ(1,163),TQ_SnO ),(TQ(1,164),TQ_SbO ) - EQUIVALENCE (TQ(1,165),TQ_TeO ),(TQ(1,166),TQ_IO ) - EQUIVALENCE (TQ(1,167),TQ_BaO ),(TQ(1,168),TQ_LaO ) - EQUIVALENCE (TQ(1,169),TQ_TbO ),(TQ(1,170),TQ_LuO ) - EQUIVALENCE (TQ(1,171),TQ_HfO ),(TQ(1,172),TQ_TaO ) - EQUIVALENCE (TQ(1,173),TQ_WO ),(TQ(1,174),TQ_PtO ) - EQUIVALENCE (TQ(1,175),TQ_PbO ),(TQ(1,176),TQ_BiO ) - EQUIVALENCE (TQ(1,177),TQ_ThO ),(TQ(1,178),TQ_BOp ) - EQUIVALENCE (TQ(1,179),TQ_SiOp ),(TQ(1,180),TQ_POp ) - EQUIVALENCE (TQ(1,181),TQ_SOp ),(TQ(1,182),TQ_AsOp ) - EQUIVALENCE (TQ(1,183),TQ_TaOp ),(TQ(1,184),TQ_FeOm ) - EQUIVALENCE (TQ(1,185),TQ_LiF ),(TQ(1,186),TQ_BeF ) - EQUIVALENCE (TQ(1,187),TQ_BF ),(TQ(1,188),TQ_NaF ) - EQUIVALENCE (TQ(1,189),TQ_MgF ),(TQ(1,190),TQ_AlF ) - EQUIVALENCE (TQ(1,191),TQ_SiF ),(TQ(1,192),TQ_PF ) - EQUIVALENCE (TQ(1,193),TQ_SF ),(TQ(1,194),TQ_KF ) - EQUIVALENCE (TQ(1,195),TQ_CaF ),(TQ(1,196),TQ_ScF ) - EQUIVALENCE (TQ(1,197),TQ_MnF ),(TQ(1,198),TQ_NiF ) - EQUIVALENCE (TQ(1,199),TQ_CuF ),(TQ(1,200),TQ_ZnF ) - EQUIVALENCE (TQ(1,201),TQ_GaF ),(TQ(1,202),TQ_GeF ) - EQUIVALENCE (TQ(1,203),TQ_AsF ),(TQ(1,204),TQ_SeF ) - EQUIVALENCE (TQ(1,205),TQ_BrF ),(TQ(1,206),TQ_RbF ) - EQUIVALENCE (TQ(1,207),TQ_SrF ),(TQ(1,208),TQ_YF ) - EQUIVALENCE (TQ(1,209),TQ_AgF ),(TQ(1,210),TQ_CdF ) - EQUIVALENCE (TQ(1,211),TQ_InF ),(TQ(1,212),TQ_SnF ) - EQUIVALENCE (TQ(1,213),TQ_SbF ),(TQ(1,214),TQ_IF ) - EQUIVALENCE (TQ(1,215),TQ_CsF ),(TQ(1,216),TQ_BaF ) - EQUIVALENCE (TQ(1,217),TQ_LaF ),(TQ(1,218),TQ_HoF ) - EQUIVALENCE (TQ(1,219),TQ_YbF ),(TQ(1,220),TQ_LuF ) - EQUIVALENCE (TQ(1,221),TQ_HgF ),(TQ(1,222),TQ_TlF ) - EQUIVALENCE (TQ(1,223),TQ_PbF ),(TQ(1,224),TQ_LiNa ) - EQUIVALENCE (TQ(1,225),TQ_AsP ),(TQ(1,226),TQ_SbP ) - EQUIVALENCE (TQ(1,227),TQ_BeS ),(TQ(1,228),TQ_BS ) - EQUIVALENCE (TQ(1,229),TQ_MgS ),(TQ(1,230),TQ_AlS ) - EQUIVALENCE (TQ(1,231),TQ_SiS ),(TQ(1,232),TQ_PS ) - EQUIVALENCE (TQ(1,233),TQ_CaS ),(TQ(1,234),TQ_ScS ) - EQUIVALENCE (TQ(1,235),TQ_TiS ),(TQ(1,236),TQ_CrS ) - EQUIVALENCE (TQ(1,237),TQ_CuS ),(TQ(1,238),TQ_GeS ) - EQUIVALENCE (TQ(1,239),TQ_AsS ),(TQ(1,240),TQ_SeS ) - EQUIVALENCE (TQ(1,241),TQ_SrS ),(TQ(1,242),TQ_YS ) - EQUIVALENCE (TQ(1,243),TQ_SnS ),(TQ(1,244),TQ_TeS ) - EQUIVALENCE (TQ(1,245),TQ_BaS ),(TQ(1,246),TQ_LaS ) - EQUIVALENCE (TQ(1,247),TQ_PbS ),(TQ(1,248),TQ_BiS ) - EQUIVALENCE (TQ(1,249),TQ_LiCl ),(TQ(1,250),TQ_BeCl ) - EQUIVALENCE (TQ(1,251),TQ_BCl ),(TQ(1,252),TQ_NaCl ) - EQUIVALENCE (TQ(1,253),TQ_MgCl ),(TQ(1,254),TQ_AlCl ) - EQUIVALENCE (TQ(1,255),TQ_SiCl ),(TQ(1,256),TQ_PCl ) - EQUIVALENCE (TQ(1,257),TQ_KCl ),(TQ(1,258),TQ_CaCl ) - EQUIVALENCE (TQ(1,259),TQ_ScCl ),(TQ(1,260),TQ_MnCl ) - EQUIVALENCE (TQ(1,261),TQ_FeCl ),(TQ(1,262),TQ_CuCl ) - EQUIVALENCE (TQ(1,263),TQ_ZnCl ),(TQ(1,264),TQ_GaCl ) - EQUIVALENCE (TQ(1,265),TQ_GeCl ),(TQ(1,266),TQ_AsCl ) - EQUIVALENCE (TQ(1,267),TQ_SeCl ),(TQ(1,268),TQ_BrCl ) - EQUIVALENCE (TQ(1,269),TQ_RbCl ),(TQ(1,270),TQ_SrCl ) - EQUIVALENCE (TQ(1,271),TQ_YCl ),(TQ(1,272),TQ_AgCl ) - EQUIVALENCE (TQ(1,273),TQ_CdCl ),(TQ(1,274),TQ_InCl ) - EQUIVALENCE (TQ(1,275),TQ_SnCl ),(TQ(1,276),TQ_SbCl ) - EQUIVALENCE (TQ(1,277),TQ_ICl ),(TQ(1,278),TQ_CsCl ) - EQUIVALENCE (TQ(1,279),TQ_BaCl ),(TQ(1,280),TQ_YbCl ) - EQUIVALENCE (TQ(1,281),TQ_AuCl ),(TQ(1,282),TQ_HgCl ) - EQUIVALENCE (TQ(1,283),TQ_TlCl ),(TQ(1,284),TQ_PbCl ) - EQUIVALENCE (TQ(1,285),TQ_AlSe ),(TQ(1,286),TQ_SiSe ) - EQUIVALENCE (TQ(1,287),TQ_GeSe ),(TQ(1,288),TQ_KBr ) - EQUIVALENCE (TQ(1,289),TQ_SiTe ),(TQ(1,290),TQ_GeTe ) - EQUIVALENCE (TQ(1,291),TQ_KI ) - EQUIVALENCE ( Q(1, 1), Q_H2 ),( Q(1, 2), Q_Li2 ) - EQUIVALENCE ( Q(1, 3), Q_B2 ),( Q(1, 4), Q_C2 ) - EQUIVALENCE ( Q(1, 5), Q_N2 ),( Q(1, 6), Q_O2 ) - EQUIVALENCE ( Q(1, 7), Q_F2 ),( Q(1, 8), Q_Na2 ) - EQUIVALENCE ( Q(1, 9), Q_Mg2 ),( Q(1, 10), Q_Al2 ) - EQUIVALENCE ( Q(1, 11), Q_Si2 ),( Q(1, 12), Q_P2 ) - EQUIVALENCE ( Q(1, 13), Q_S2 ),( Q(1, 14), Q_Cl2 ) - EQUIVALENCE ( Q(1, 15), Q_K2 ),( Q(1, 16), Q_Cu2 ) - EQUIVALENCE ( Q(1, 17), Q_As2 ),( Q(1, 18), Q_Se2 ) - EQUIVALENCE ( Q(1, 19), Q_Sb2 ),( Q(1, 20), Q_Te2 ) - EQUIVALENCE ( Q(1, 21), Q_I2 ),( Q(1, 22), Q_Cs2 ) - EQUIVALENCE ( Q(1, 23), Q_H2p ),( Q(1, 24), Q_He2p ) - EQUIVALENCE ( Q(1, 25), Q_C2p ),( Q(1, 26), Q_N2p ) - EQUIVALENCE ( Q(1, 27), Q_O2p ),( Q(1, 28), Q_Ne2p ) - EQUIVALENCE ( Q(1, 29), Q_P2p ),( Q(1, 30), Q_S2p ) - EQUIVALENCE ( Q(1, 31), Q_H2m ),( Q(1, 32), Q_C2m ) - EQUIVALENCE ( Q(1, 33), Q_LiH ),( Q(1, 34), Q_BeH ) - EQUIVALENCE ( Q(1, 35), Q_BH ),( Q(1, 36), Q_CH ) - EQUIVALENCE ( Q(1, 37), Q_NH ),( Q(1, 38), Q_OH ) - EQUIVALENCE ( Q(1, 39), Q_HF ),( Q(1, 40), Q_NaH ) - EQUIVALENCE ( Q(1, 41), Q_MgH ),( Q(1, 42), Q_AlH ) - EQUIVALENCE ( Q(1, 43), Q_SiH ),( Q(1, 44), Q_PH ) - EQUIVALENCE ( Q(1, 45), Q_HS ),( Q(1, 46), Q_HCl ) - EQUIVALENCE ( Q(1, 47), Q_KH ),( Q(1, 48), Q_CaH ) - EQUIVALENCE ( Q(1, 49), Q_TiH ),( Q(1, 50), Q_CrH ) - EQUIVALENCE ( Q(1, 51), Q_MnH ),( Q(1, 52), Q_FeH ) - EQUIVALENCE ( Q(1, 53), Q_CoH ),( Q(1, 54), Q_NiH ) - EQUIVALENCE ( Q(1, 55), Q_CuH ),( Q(1, 56), Q_ZnH ) - EQUIVALENCE ( Q(1, 57), Q_GaH ),( Q(1, 58), Q_GeH ) - EQUIVALENCE ( Q(1, 59), Q_AsH ),( Q(1, 60), Q_SeH ) - EQUIVALENCE ( Q(1, 61), Q_HBr ),( Q(1, 62), Q_RbH ) - EQUIVALENCE ( Q(1, 63), Q_SrH ),( Q(1, 64), Q_AgH ) - EQUIVALENCE ( Q(1, 65), Q_CdH ),( Q(1, 66), Q_InH ) - EQUIVALENCE ( Q(1, 67), Q_SnH ),( Q(1, 68), Q_SbH ) - EQUIVALENCE ( Q(1, 69), Q_TeH ),( Q(1, 70), Q_HI ) - EQUIVALENCE ( Q(1, 71), Q_CsH ),( Q(1, 72), Q_BaH ) - EQUIVALENCE ( Q(1, 73), Q_YbH ),( Q(1, 74), Q_PtH ) - EQUIVALENCE ( Q(1, 75), Q_AuH ),( Q(1, 76), Q_HgH ) - EQUIVALENCE ( Q(1, 77), Q_TlH ),( Q(1, 78), Q_PbH ) - EQUIVALENCE ( Q(1, 79), Q_BiH ),( Q(1, 80), Q_HeHp ) - EQUIVALENCE ( Q(1, 81), Q_BeHp ),( Q(1, 82), Q_CHp ) - EQUIVALENCE ( Q(1, 83), Q_NHp ),( Q(1, 84), Q_OHp ) - EQUIVALENCE ( Q(1, 85), Q_HFp ),( Q(1, 86), Q_NeHp ) - EQUIVALENCE ( Q(1, 87), Q_MgHp ),( Q(1, 88), Q_AlHp ) - EQUIVALENCE ( Q(1, 89), Q_SiHp ),( Q(1, 90), Q_PHp ) - EQUIVALENCE ( Q(1, 91), Q_SHp ),( Q(1, 92), Q_HClp ) - EQUIVALENCE ( Q(1, 93), Q_ZnHp ),( Q(1, 94), Q_HBrp ) - EQUIVALENCE ( Q(1, 95), Q_CdHp ),( Q(1, 96), Q_HgHp ) - EQUIVALENCE ( Q(1, 97), Q_CHm ),( Q(1, 98), Q_OHm ) - EQUIVALENCE ( Q(1, 99), Q_SiHm ),( Q(1,100), Q_HSm ) - EQUIVALENCE ( Q(1,101), Q_CN ),( Q(1,102), Q_CO ) - EQUIVALENCE ( Q(1,103), Q_CF ),( Q(1,104), Q_SiC ) - EQUIVALENCE ( Q(1,105), Q_CP ),( Q(1,106), Q_CS ) - EQUIVALENCE ( Q(1,107), Q_CCl ),( Q(1,108), Q_CSe ) - EQUIVALENCE ( Q(1,109), Q_CBr ),( Q(1,110), Q_RhC ) - EQUIVALENCE ( Q(1,111), Q_IrC ),( Q(1,112), Q_PtC ) - EQUIVALENCE ( Q(1,113), Q_CNp ),( Q(1,114), Q_COp ) - EQUIVALENCE ( Q(1,115), Q_CNm ),( Q(1,116), Q_CSm ) - EQUIVALENCE ( Q(1,117), Q_BN ),( Q(1,118), Q_NO ) - EQUIVALENCE ( Q(1,119), Q_NF ),( Q(1,120), Q_AlN ) - EQUIVALENCE ( Q(1,121), Q_SiN ),( Q(1,122), Q_PN ) - EQUIVALENCE ( Q(1,123), Q_NS ),( Q(1,124), Q_NCl ) - EQUIVALENCE ( Q(1,125), Q_TiN ),( Q(1,126), Q_AsN ) - EQUIVALENCE ( Q(1,127), Q_SeN ),( Q(1,128), Q_ZrN ) - EQUIVALENCE ( Q(1,129), Q_NOp ),( Q(1,130), Q_NSp ) - EQUIVALENCE ( Q(1,131), Q_LiO ),( Q(1,132), Q_BeO ) - EQUIVALENCE ( Q(1,133), Q_BO ),( Q(1,134), Q_FO ) - EQUIVALENCE ( Q(1,135), Q_NaO ),( Q(1,136), Q_MgO ) - EQUIVALENCE ( Q(1,137), Q_AlO ),( Q(1,138), Q_SiO ) - EQUIVALENCE ( Q(1,139), Q_PO ),( Q(1,140), Q_SO ) - EQUIVALENCE ( Q(1,141), Q_ClO ),( Q(1,142), Q_KO ) - EQUIVALENCE ( Q(1,143), Q_CaO ),( Q(1,144), Q_ScO ) - EQUIVALENCE ( Q(1,145), Q_TiO ),( Q(1,146), Q_VO ) - EQUIVALENCE ( Q(1,147), Q_CrO ),( Q(1,148), Q_MnO ) - EQUIVALENCE ( Q(1,149), Q_FeO ),( Q(1,150), Q_NiO ) - EQUIVALENCE ( Q(1,151), Q_CuO ),( Q(1,152), Q_GaO ) - EQUIVALENCE ( Q(1,153), Q_GeO ),( Q(1,154), Q_AsO ) - EQUIVALENCE ( Q(1,155), Q_SeO ),( Q(1,156), Q_BrO ) - EQUIVALENCE ( Q(1,157), Q_RbO ),( Q(1,158), Q_SrO ) - EQUIVALENCE ( Q(1,159), Q_YO ),( Q(1,160), Q_ZrO ) - EQUIVALENCE ( Q(1,161), Q_NbO ),( Q(1,162), Q_InO ) - EQUIVALENCE ( Q(1,163), Q_SnO ),( Q(1,164), Q_SbO ) - EQUIVALENCE ( Q(1,165), Q_TeO ),( Q(1,166), Q_IO ) - EQUIVALENCE ( Q(1,167), Q_BaO ),( Q(1,168), Q_LaO ) - EQUIVALENCE ( Q(1,169), Q_TbO ),( Q(1,170), Q_LuO ) - EQUIVALENCE ( Q(1,171), Q_HfO ),( Q(1,172), Q_TaO ) - EQUIVALENCE ( Q(1,173), Q_WO ),( Q(1,174), Q_PtO ) - EQUIVALENCE ( Q(1,175), Q_PbO ),( Q(1,176), Q_BiO ) - EQUIVALENCE ( Q(1,177), Q_ThO ),( Q(1,178), Q_BOp ) - EQUIVALENCE ( Q(1,179), Q_SiOp ),( Q(1,180), Q_POp ) - EQUIVALENCE ( Q(1,181), Q_SOp ),( Q(1,182), Q_AsOp ) - EQUIVALENCE ( Q(1,183), Q_TaOp ),( Q(1,184), Q_FeOm ) - EQUIVALENCE ( Q(1,185), Q_LiF ),( Q(1,186), Q_BeF ) - EQUIVALENCE ( Q(1,187), Q_BF ),( Q(1,188), Q_NaF ) - EQUIVALENCE ( Q(1,189), Q_MgF ),( Q(1,190), Q_AlF ) - EQUIVALENCE ( Q(1,191), Q_SiF ),( Q(1,192), Q_PF ) - EQUIVALENCE ( Q(1,193), Q_SF ),( Q(1,194), Q_KF ) - EQUIVALENCE ( Q(1,195), Q_CaF ),( Q(1,196), Q_ScF ) - EQUIVALENCE ( Q(1,197), Q_MnF ),( Q(1,198), Q_NiF ) - EQUIVALENCE ( Q(1,199), Q_CuF ),( Q(1,200), Q_ZnF ) - EQUIVALENCE ( Q(1,201), Q_GaF ),( Q(1,202), Q_GeF ) - EQUIVALENCE ( Q(1,203), Q_AsF ),( Q(1,204), Q_SeF ) - EQUIVALENCE ( Q(1,205), Q_BrF ),( Q(1,206), Q_RbF ) - EQUIVALENCE ( Q(1,207), Q_SrF ),( Q(1,208), Q_YF ) - EQUIVALENCE ( Q(1,209), Q_AgF ),( Q(1,210), Q_CdF ) - EQUIVALENCE ( Q(1,211), Q_InF ),( Q(1,212), Q_SnF ) - EQUIVALENCE ( Q(1,213), Q_SbF ),( Q(1,214), Q_IF ) - EQUIVALENCE ( Q(1,215), Q_CsF ),( Q(1,216), Q_BaF ) - EQUIVALENCE ( Q(1,217), Q_LaF ),( Q(1,218), Q_HoF ) - EQUIVALENCE ( Q(1,219), Q_YbF ),( Q(1,220), Q_LuF ) - EQUIVALENCE ( Q(1,221), Q_HgF ),( Q(1,222), Q_TlF ) - EQUIVALENCE ( Q(1,223), Q_PbF ),( Q(1,224), Q_LiNa ) - EQUIVALENCE ( Q(1,225), Q_AsP ),( Q(1,226), Q_SbP ) - EQUIVALENCE ( Q(1,227), Q_BeS ),( Q(1,228), Q_BS ) - EQUIVALENCE ( Q(1,229), Q_MgS ),( Q(1,230), Q_AlS ) - EQUIVALENCE ( Q(1,231), Q_SiS ),( Q(1,232), Q_PS ) - EQUIVALENCE ( Q(1,233), Q_CaS ),( Q(1,234), Q_ScS ) - EQUIVALENCE ( Q(1,235), Q_TiS ),( Q(1,236), Q_CrS ) - EQUIVALENCE ( Q(1,237), Q_CuS ),( Q(1,238), Q_GeS ) - EQUIVALENCE ( Q(1,239), Q_AsS ),( Q(1,240), Q_SeS ) - EQUIVALENCE ( Q(1,241), Q_SrS ),( Q(1,242), Q_YS ) - EQUIVALENCE ( Q(1,243), Q_SnS ),( Q(1,244), Q_TeS ) - EQUIVALENCE ( Q(1,245), Q_BaS ),( Q(1,246), Q_LaS ) - EQUIVALENCE ( Q(1,247), Q_PbS ),( Q(1,248), Q_BiS ) - EQUIVALENCE ( Q(1,249), Q_LiCl ),( Q(1,250), Q_BeCl ) - EQUIVALENCE ( Q(1,251), Q_BCl ),( Q(1,252), Q_NaCl ) - EQUIVALENCE ( Q(1,253), Q_MgCl ),( Q(1,254), Q_AlCl ) - EQUIVALENCE ( Q(1,255), Q_SiCl ),( Q(1,256), Q_PCl ) - EQUIVALENCE ( Q(1,257), Q_KCl ),( Q(1,258), Q_CaCl ) - EQUIVALENCE ( Q(1,259), Q_ScCl ),( Q(1,260), Q_MnCl ) - EQUIVALENCE ( Q(1,261), Q_FeCl ),( Q(1,262), Q_CuCl ) - EQUIVALENCE ( Q(1,263), Q_ZnCl ),( Q(1,264), Q_GaCl ) - EQUIVALENCE ( Q(1,265), Q_GeCl ),( Q(1,266), Q_AsCl ) - EQUIVALENCE ( Q(1,267), Q_SeCl ),( Q(1,268), Q_BrCl ) - EQUIVALENCE ( Q(1,269), Q_RbCl ),( Q(1,270), Q_SrCl ) - EQUIVALENCE ( Q(1,271), Q_YCl ),( Q(1,272), Q_AgCl ) - EQUIVALENCE ( Q(1,273), Q_CdCl ),( Q(1,274), Q_InCl ) - EQUIVALENCE ( Q(1,275), Q_SnCl ),( Q(1,276), Q_SbCl ) - EQUIVALENCE ( Q(1,277), Q_ICl ),( Q(1,278), Q_CsCl ) - EQUIVALENCE ( Q(1,279), Q_BaCl ),( Q(1,280), Q_YbCl ) - EQUIVALENCE ( Q(1,281), Q_AuCl ),( Q(1,282), Q_HgCl ) - EQUIVALENCE ( Q(1,283), Q_TlCl ),( Q(1,284), Q_PbCl ) - EQUIVALENCE ( Q(1,285), Q_AlSe ),( Q(1,286), Q_SiSe ) - EQUIVALENCE ( Q(1,287), Q_GeSe ),( Q(1,288), Q_KBr ) - EQUIVALENCE ( Q(1,289), Q_SiTe ),( Q(1,290), Q_GeTe ) - EQUIVALENCE ( Q(1,291), Q_KI ) - EQUIVALENCE (TK(1, 1),TK_H2 ),(TK(1, 2),TK_Li2 ) - EQUIVALENCE (TK(1, 3),TK_B2 ),(TK(1, 4),TK_C2 ) - EQUIVALENCE (TK(1, 5),TK_N2 ),(TK(1, 6),TK_O2 ) - EQUIVALENCE (TK(1, 7),TK_F2 ),(TK(1, 8),TK_Na2 ) - EQUIVALENCE (TK(1, 9),TK_Mg2 ),(TK(1, 10),TK_Al2 ) - EQUIVALENCE (TK(1, 11),TK_Si2 ),(TK(1, 12),TK_P2 ) - EQUIVALENCE (TK(1, 13),TK_S2 ),(TK(1, 14),TK_Cl2 ) - EQUIVALENCE (TK(1, 15),TK_K2 ),(TK(1, 16),TK_Cu2 ) - EQUIVALENCE (TK(1, 17),TK_As2 ),(TK(1, 18),TK_Se2 ) - EQUIVALENCE (TK(1, 19),TK_Sb2 ),(TK(1, 20),TK_Te2 ) - EQUIVALENCE (TK(1, 21),TK_I2 ),(TK(1, 22),TK_Cs2 ) - EQUIVALENCE (TK(1, 23),TK_H2p ),(TK(1, 24),TK_He2p ) - EQUIVALENCE (TK(1, 25),TK_C2p ),(TK(1, 26),TK_N2p ) - EQUIVALENCE (TK(1, 27),TK_O2p ),(TK(1, 28),TK_Ne2p ) - EQUIVALENCE (TK(1, 29),TK_P2p ),(TK(1, 30),TK_S2p ) - EQUIVALENCE (TK(1, 31),TK_H2m ),(TK(1, 32),TK_C2m ) - EQUIVALENCE (TK(1, 33),TK_LiH ),(TK(1, 34),TK_BeH ) - EQUIVALENCE (TK(1, 35),TK_BH ),(TK(1, 36),TK_CH ) - EQUIVALENCE (TK(1, 37),TK_NH ),(TK(1, 38),TK_OH ) - EQUIVALENCE (TK(1, 39),TK_HF ),(TK(1, 40),TK_NaH ) - EQUIVALENCE (TK(1, 41),TK_MgH ),(TK(1, 42),TK_AlH ) - EQUIVALENCE (TK(1, 43),TK_SiH ),(TK(1, 44),TK_PH ) - EQUIVALENCE (TK(1, 45),TK_HS ),(TK(1, 46),TK_HCl ) - EQUIVALENCE (TK(1, 47),TK_KH ),(TK(1, 48),TK_CaH ) - EQUIVALENCE (TK(1, 49),TK_TiH ),(TK(1, 50),TK_CrH ) - EQUIVALENCE (TK(1, 51),TK_MnH ),(TK(1, 52),TK_FeH ) - EQUIVALENCE (TK(1, 53),TK_CoH ),(TK(1, 54),TK_NiH ) - EQUIVALENCE (TK(1, 55),TK_CuH ),(TK(1, 56),TK_ZnH ) - EQUIVALENCE (TK(1, 57),TK_GaH ),(TK(1, 58),TK_GeH ) - EQUIVALENCE (TK(1, 59),TK_AsH ),(TK(1, 60),TK_SeH ) - EQUIVALENCE (TK(1, 61),TK_HBr ),(TK(1, 62),TK_RbH ) - EQUIVALENCE (TK(1, 63),TK_SrH ),(TK(1, 64),TK_AgH ) - EQUIVALENCE (TK(1, 65),TK_CdH ),(TK(1, 66),TK_InH ) - EQUIVALENCE (TK(1, 67),TK_SnH ),(TK(1, 68),TK_SbH ) - EQUIVALENCE (TK(1, 69),TK_TeH ),(TK(1, 70),TK_HI ) - EQUIVALENCE (TK(1, 71),TK_CsH ),(TK(1, 72),TK_BaH ) - EQUIVALENCE (TK(1, 73),TK_YbH ),(TK(1, 74),TK_PtH ) - EQUIVALENCE (TK(1, 75),TK_AuH ),(TK(1, 76),TK_HgH ) - EQUIVALENCE (TK(1, 77),TK_TlH ),(TK(1, 78),TK_PbH ) - EQUIVALENCE (TK(1, 79),TK_BiH ),(TK(1, 80),TK_HeHp ) - EQUIVALENCE (TK(1, 81),TK_BeHp ),(TK(1, 82),TK_CHp ) - EQUIVALENCE (TK(1, 83),TK_NHp ),(TK(1, 84),TK_OHp ) - EQUIVALENCE (TK(1, 85),TK_HFp ),(TK(1, 86),TK_NeHp ) - EQUIVALENCE (TK(1, 87),TK_MgHp ),(TK(1, 88),TK_AlHp ) - EQUIVALENCE (TK(1, 89),TK_SiHp ),(TK(1, 90),TK_PHp ) - EQUIVALENCE (TK(1, 91),TK_SHp ),(TK(1, 92),TK_HClp ) - EQUIVALENCE (TK(1, 93),TK_ZnHp ),(TK(1, 94),TK_HBrp ) - EQUIVALENCE (TK(1, 95),TK_CdHp ),(TK(1, 96),TK_HgHp ) - EQUIVALENCE (TK(1, 97),TK_CHm ),(TK(1, 98),TK_OHm ) - EQUIVALENCE (TK(1, 99),TK_SiHm ),(TK(1,100),TK_HSm ) - EQUIVALENCE (TK(1,101),TK_CN ),(TK(1,102),TK_CO ) - EQUIVALENCE (TK(1,103),TK_CF ),(TK(1,104),TK_SiC ) - EQUIVALENCE (TK(1,105),TK_CP ),(TK(1,106),TK_CS ) - EQUIVALENCE (TK(1,107),TK_CCl ),(TK(1,108),TK_CSe ) - EQUIVALENCE (TK(1,109),TK_CBr ),(TK(1,110),TK_RhC ) - EQUIVALENCE (TK(1,111),TK_IrC ),(TK(1,112),TK_PtC ) - EQUIVALENCE (TK(1,113),TK_CNp ),(TK(1,114),TK_COp ) - EQUIVALENCE (TK(1,115),TK_CNm ),(TK(1,116),TK_CSm ) - EQUIVALENCE (TK(1,117),TK_BN ),(TK(1,118),TK_NO ) - EQUIVALENCE (TK(1,119),TK_NF ),(TK(1,120),TK_AlN ) - EQUIVALENCE (TK(1,121),TK_SiN ),(TK(1,122),TK_PN ) - EQUIVALENCE (TK(1,123),TK_NS ),(TK(1,124),TK_NCl ) - EQUIVALENCE (TK(1,125),TK_TiN ),(TK(1,126),TK_AsN ) - EQUIVALENCE (TK(1,127),TK_SeN ),(TK(1,128),TK_ZrN ) - EQUIVALENCE (TK(1,129),TK_NOp ),(TK(1,130),TK_NSp ) - EQUIVALENCE (TK(1,131),TK_LiO ),(TK(1,132),TK_BeO ) - EQUIVALENCE (TK(1,133),TK_BO ),(TK(1,134),TK_FO ) - EQUIVALENCE (TK(1,135),TK_NaO ),(TK(1,136),TK_MgO ) - EQUIVALENCE (TK(1,137),TK_AlO ),(TK(1,138),TK_SiO ) - EQUIVALENCE (TK(1,139),TK_PO ),(TK(1,140),TK_SO ) - EQUIVALENCE (TK(1,141),TK_ClO ),(TK(1,142),TK_KO ) - EQUIVALENCE (TK(1,143),TK_CaO ),(TK(1,144),TK_ScO ) - EQUIVALENCE (TK(1,145),TK_TiO ),(TK(1,146),TK_VO ) - EQUIVALENCE (TK(1,147),TK_CrO ),(TK(1,148),TK_MnO ) - EQUIVALENCE (TK(1,149),TK_FeO ),(TK(1,150),TK_NiO ) - EQUIVALENCE (TK(1,151),TK_CuO ),(TK(1,152),TK_GaO ) - EQUIVALENCE (TK(1,153),TK_GeO ),(TK(1,154),TK_AsO ) - EQUIVALENCE (TK(1,155),TK_SeO ),(TK(1,156),TK_BrO ) - EQUIVALENCE (TK(1,157),TK_RbO ),(TK(1,158),TK_SrO ) - EQUIVALENCE (TK(1,159),TK_YO ),(TK(1,160),TK_ZrO ) - EQUIVALENCE (TK(1,161),TK_NbO ),(TK(1,162),TK_InO ) - EQUIVALENCE (TK(1,163),TK_SnO ),(TK(1,164),TK_SbO ) - EQUIVALENCE (TK(1,165),TK_TeO ),(TK(1,166),TK_IO ) - EQUIVALENCE (TK(1,167),TK_BaO ),(TK(1,168),TK_LaO ) - EQUIVALENCE (TK(1,169),TK_TbO ),(TK(1,170),TK_LuO ) - EQUIVALENCE (TK(1,171),TK_HfO ),(TK(1,172),TK_TaO ) - EQUIVALENCE (TK(1,173),TK_WO ),(TK(1,174),TK_PtO ) - EQUIVALENCE (TK(1,175),TK_PbO ),(TK(1,176),TK_BiO ) - EQUIVALENCE (TK(1,177),TK_ThO ),(TK(1,178),TK_BOp ) - EQUIVALENCE (TK(1,179),TK_SiOp ),(TK(1,180),TK_POp ) - EQUIVALENCE (TK(1,181),TK_SOp ),(TK(1,182),TK_AsOp ) - EQUIVALENCE (TK(1,183),TK_TaOp ),(TK(1,184),TK_FeOm ) - EQUIVALENCE (TK(1,185),TK_LiF ),(TK(1,186),TK_BeF ) - EQUIVALENCE (TK(1,187),TK_BF ),(TK(1,188),TK_NaF ) - EQUIVALENCE (TK(1,189),TK_MgF ),(TK(1,190),TK_AlF ) - EQUIVALENCE (TK(1,191),TK_SiF ),(TK(1,192),TK_PF ) - EQUIVALENCE (TK(1,193),TK_SF ),(TK(1,194),TK_KF ) - EQUIVALENCE (TK(1,195),TK_CaF ),(TK(1,196),TK_ScF ) - EQUIVALENCE (TK(1,197),TK_MnF ),(TK(1,198),TK_NiF ) - EQUIVALENCE (TK(1,199),TK_CuF ),(TK(1,200),TK_ZnF ) - EQUIVALENCE (TK(1,201),TK_GaF ),(TK(1,202),TK_GeF ) - EQUIVALENCE (TK(1,203),TK_AsF ),(TK(1,204),TK_SeF ) - EQUIVALENCE (TK(1,205),TK_BrF ),(TK(1,206),TK_RbF ) - EQUIVALENCE (TK(1,207),TK_SrF ),(TK(1,208),TK_YF ) - EQUIVALENCE (TK(1,209),TK_AgF ),(TK(1,210),TK_CdF ) - EQUIVALENCE (TK(1,211),TK_InF ),(TK(1,212),TK_SnF ) - EQUIVALENCE (TK(1,213),TK_SbF ),(TK(1,214),TK_IF ) - EQUIVALENCE (TK(1,215),TK_CsF ),(TK(1,216),TK_BaF ) - EQUIVALENCE (TK(1,217),TK_LaF ),(TK(1,218),TK_HoF ) - EQUIVALENCE (TK(1,219),TK_YbF ),(TK(1,220),TK_LuF ) - EQUIVALENCE (TK(1,221),TK_HgF ),(TK(1,222),TK_TlF ) - EQUIVALENCE (TK(1,223),TK_PbF ),(TK(1,224),TK_LiNa ) - EQUIVALENCE (TK(1,225),TK_AsP ),(TK(1,226),TK_SbP ) - EQUIVALENCE (TK(1,227),TK_BeS ),(TK(1,228),TK_BS ) - EQUIVALENCE (TK(1,229),TK_MgS ),(TK(1,230),TK_AlS ) - EQUIVALENCE (TK(1,231),TK_SiS ),(TK(1,232),TK_PS ) - EQUIVALENCE (TK(1,233),TK_CaS ),(TK(1,234),TK_ScS ) - EQUIVALENCE (TK(1,235),TK_TiS ),(TK(1,236),TK_CrS ) - EQUIVALENCE (TK(1,237),TK_CuS ),(TK(1,238),TK_GeS ) - EQUIVALENCE (TK(1,239),TK_AsS ),(TK(1,240),TK_SeS ) - EQUIVALENCE (TK(1,241),TK_SrS ),(TK(1,242),TK_YS ) - EQUIVALENCE (TK(1,243),TK_SnS ),(TK(1,244),TK_TeS ) - EQUIVALENCE (TK(1,245),TK_BaS ),(TK(1,246),TK_LaS ) - EQUIVALENCE (TK(1,247),TK_PbS ),(TK(1,248),TK_BiS ) - EQUIVALENCE (TK(1,249),TK_LiCl ),(TK(1,250),TK_BeCl ) - EQUIVALENCE (TK(1,251),TK_BCl ),(TK(1,252),TK_NaCl ) - EQUIVALENCE (TK(1,253),TK_MgCl ),(TK(1,254),TK_AlCl ) - EQUIVALENCE (TK(1,255),TK_SiCl ),(TK(1,256),TK_PCl ) - EQUIVALENCE (TK(1,257),TK_KCl ),(TK(1,258),TK_CaCl ) - EQUIVALENCE (TK(1,259),TK_ScCl ),(TK(1,260),TK_MnCl ) - EQUIVALENCE (TK(1,261),TK_FeCl ),(TK(1,262),TK_CuCl ) - EQUIVALENCE (TK(1,263),TK_ZnCl ),(TK(1,264),TK_GaCl ) - EQUIVALENCE (TK(1,265),TK_GeCl ),(TK(1,266),TK_AsCl ) - EQUIVALENCE (TK(1,267),TK_SeCl ),(TK(1,268),TK_BrCl ) - EQUIVALENCE (TK(1,269),TK_RbCl ),(TK(1,270),TK_SrCl ) - EQUIVALENCE (TK(1,271),TK_YCl ),(TK(1,272),TK_AgCl ) - EQUIVALENCE (TK(1,273),TK_CdCl ),(TK(1,274),TK_InCl ) - EQUIVALENCE (TK(1,275),TK_SnCl ),(TK(1,276),TK_SbCl ) - EQUIVALENCE (TK(1,277),TK_ICl ),(TK(1,278),TK_CsCl ) - EQUIVALENCE (TK(1,279),TK_BaCl ),(TK(1,280),TK_YbCl ) - EQUIVALENCE (TK(1,281),TK_AuCl ),(TK(1,282),TK_HgCl ) - EQUIVALENCE (TK(1,283),TK_TlCl ),(TK(1,284),TK_PbCl ) - EQUIVALENCE (TK(1,285),TK_AlSe ),(TK(1,286),TK_SiSe ) - EQUIVALENCE (TK(1,287),TK_GeSe ),(TK(1,288),TK_KBr ) - EQUIVALENCE (TK(1,289),TK_SiTe ),(TK(1,290),TK_GeTe ) - EQUIVALENCE (TK(1,291),TK_KI ) - EQUIVALENCE ( K(1, 1), K_H2 ),( K(1, 2), K_Li2 ) - EQUIVALENCE ( K(1, 3), K_B2 ),( K(1, 4), K_C2 ) - EQUIVALENCE ( K(1, 5), K_N2 ),( K(1, 6), K_O2 ) - EQUIVALENCE ( K(1, 7), K_F2 ),( K(1, 8), K_Na2 ) - EQUIVALENCE ( K(1, 9), K_Mg2 ),( K(1, 10), K_Al2 ) - EQUIVALENCE ( K(1, 11), K_Si2 ),( K(1, 12), K_P2 ) - EQUIVALENCE ( K(1, 13), K_S2 ),( K(1, 14), K_Cl2 ) - EQUIVALENCE ( K(1, 15), K_K2 ),( K(1, 16), K_Cu2 ) - EQUIVALENCE ( K(1, 17), K_As2 ),( K(1, 18), K_Se2 ) - EQUIVALENCE ( K(1, 19), K_Sb2 ),( K(1, 20), K_Te2 ) - EQUIVALENCE ( K(1, 21), K_I2 ),( K(1, 22), K_Cs2 ) - EQUIVALENCE ( K(1, 23), K_H2p ),( K(1, 24), K_He2p ) - EQUIVALENCE ( K(1, 25), K_C2p ),( K(1, 26), K_N2p ) - EQUIVALENCE ( K(1, 27), K_O2p ),( K(1, 28), K_Ne2p ) - EQUIVALENCE ( K(1, 29), K_P2p ),( K(1, 30), K_S2p ) - EQUIVALENCE ( K(1, 31), K_H2m ),( K(1, 32), K_C2m ) - EQUIVALENCE ( K(1, 33), K_LiH ),( K(1, 34), K_BeH ) - EQUIVALENCE ( K(1, 35), K_BH ),( K(1, 36), K_CH ) - EQUIVALENCE ( K(1, 37), K_NH ),( K(1, 38), K_OH ) - EQUIVALENCE ( K(1, 39), K_HF ),( K(1, 40), K_NaH ) - EQUIVALENCE ( K(1, 41), K_MgH ),( K(1, 42), K_AlH ) - EQUIVALENCE ( K(1, 43), K_SiH ),( K(1, 44), K_PH ) - EQUIVALENCE ( K(1, 45), K_HS ),( K(1, 46), K_HCl ) - EQUIVALENCE ( K(1, 47), K_KH ),( K(1, 48), K_CaH ) - EQUIVALENCE ( K(1, 49), K_TiH ),( K(1, 50), K_CrH ) - EQUIVALENCE ( K(1, 51), K_MnH ),( K(1, 52), K_FeH ) - EQUIVALENCE ( K(1, 53), K_CoH ),( K(1, 54), K_NiH ) - EQUIVALENCE ( K(1, 55), K_CuH ),( K(1, 56), K_ZnH ) - EQUIVALENCE ( K(1, 57), K_GaH ),( K(1, 58), K_GeH ) - EQUIVALENCE ( K(1, 59), K_AsH ),( K(1, 60), K_SeH ) - EQUIVALENCE ( K(1, 61), K_HBr ),( K(1, 62), K_RbH ) - EQUIVALENCE ( K(1, 63), K_SrH ),( K(1, 64), K_AgH ) - EQUIVALENCE ( K(1, 65), K_CdH ),( K(1, 66), K_InH ) - EQUIVALENCE ( K(1, 67), K_SnH ),( K(1, 68), K_SbH ) - EQUIVALENCE ( K(1, 69), K_TeH ),( K(1, 70), K_HI ) - EQUIVALENCE ( K(1, 71), K_CsH ),( K(1, 72), K_BaH ) - EQUIVALENCE ( K(1, 73), K_YbH ),( K(1, 74), K_PtH ) - EQUIVALENCE ( K(1, 75), K_AuH ),( K(1, 76), K_HgH ) - EQUIVALENCE ( K(1, 77), K_TlH ),( K(1, 78), K_PbH ) - EQUIVALENCE ( K(1, 79), K_BiH ),( K(1, 80), K_HeHp ) - EQUIVALENCE ( K(1, 81), K_BeHp ),( K(1, 82), K_CHp ) - EQUIVALENCE ( K(1, 83), K_NHp ),( K(1, 84), K_OHp ) - EQUIVALENCE ( K(1, 85), K_HFp ),( K(1, 86), K_NeHp ) - EQUIVALENCE ( K(1, 87), K_MgHp ),( K(1, 88), K_AlHp ) - EQUIVALENCE ( K(1, 89), K_SiHp ),( K(1, 90), K_PHp ) - EQUIVALENCE ( K(1, 91), K_SHp ),( K(1, 92), K_HClp ) - EQUIVALENCE ( K(1, 93), K_ZnHp ),( K(1, 94), K_HBrp ) - EQUIVALENCE ( K(1, 95), K_CdHp ),( K(1, 96), K_HgHp ) - EQUIVALENCE ( K(1, 97), K_CHm ),( K(1, 98), K_OHm ) - EQUIVALENCE ( K(1, 99), K_SiHm ),( K(1,100), K_HSm ) - EQUIVALENCE ( K(1,101), K_CN ),( K(1,102), K_CO ) - EQUIVALENCE ( K(1,103), K_CF ),( K(1,104), K_SiC ) - EQUIVALENCE ( K(1,105), K_CP ),( K(1,106), K_CS ) - EQUIVALENCE ( K(1,107), K_CCl ),( K(1,108), K_CSe ) - EQUIVALENCE ( K(1,109), K_CBr ),( K(1,110), K_RhC ) - EQUIVALENCE ( K(1,111), K_IrC ),( K(1,112), K_PtC ) - EQUIVALENCE ( K(1,113), K_CNp ),( K(1,114), K_COp ) - EQUIVALENCE ( K(1,115), K_CNm ),( K(1,116), K_CSm ) - EQUIVALENCE ( K(1,117), K_BN ),( K(1,118), K_NO ) - EQUIVALENCE ( K(1,119), K_NF ),( K(1,120), K_AlN ) - EQUIVALENCE ( K(1,121), K_SiN ),( K(1,122), K_PN ) - EQUIVALENCE ( K(1,123), K_NS ),( K(1,124), K_NCl ) - EQUIVALENCE ( K(1,125), K_TiN ),( K(1,126), K_AsN ) - EQUIVALENCE ( K(1,127), K_SeN ),( K(1,128), K_ZrN ) - EQUIVALENCE ( K(1,129), K_NOp ),( K(1,130), K_NSp ) - EQUIVALENCE ( K(1,131), K_LiO ),( K(1,132), K_BeO ) - EQUIVALENCE ( K(1,133), K_BO ),( K(1,134), K_FO ) - EQUIVALENCE ( K(1,135), K_NaO ),( K(1,136), K_MgO ) - EQUIVALENCE ( K(1,137), K_AlO ),( K(1,138), K_SiO ) - EQUIVALENCE ( K(1,139), K_PO ),( K(1,140), K_SO ) - EQUIVALENCE ( K(1,141), K_ClO ),( K(1,142), K_KO ) - EQUIVALENCE ( K(1,143), K_CaO ),( K(1,144), K_ScO ) - EQUIVALENCE ( K(1,145), K_TiO ),( K(1,146), K_VO ) - EQUIVALENCE ( K(1,147), K_CrO ),( K(1,148), K_MnO ) - EQUIVALENCE ( K(1,149), K_FeO ),( K(1,150), K_NiO ) - EQUIVALENCE ( K(1,151), K_CuO ),( K(1,152), K_GaO ) - EQUIVALENCE ( K(1,153), K_GeO ),( K(1,154), K_AsO ) - EQUIVALENCE ( K(1,155), K_SeO ),( K(1,156), K_BrO ) - EQUIVALENCE ( K(1,157), K_RbO ),( K(1,158), K_SrO ) - EQUIVALENCE ( K(1,159), K_YO ),( K(1,160), K_ZrO ) - EQUIVALENCE ( K(1,161), K_NbO ),( K(1,162), K_InO ) - EQUIVALENCE ( K(1,163), K_SnO ),( K(1,164), K_SbO ) - EQUIVALENCE ( K(1,165), K_TeO ),( K(1,166), K_IO ) - EQUIVALENCE ( K(1,167), K_BaO ),( K(1,168), K_LaO ) - EQUIVALENCE ( K(1,169), K_TbO ),( K(1,170), K_LuO ) - EQUIVALENCE ( K(1,171), K_HfO ),( K(1,172), K_TaO ) - EQUIVALENCE ( K(1,173), K_WO ),( K(1,174), K_PtO ) - EQUIVALENCE ( K(1,175), K_PbO ),( K(1,176), K_BiO ) - EQUIVALENCE ( K(1,177), K_ThO ),( K(1,178), K_BOp ) - EQUIVALENCE ( K(1,179), K_SiOp ),( K(1,180), K_POp ) - EQUIVALENCE ( K(1,181), K_SOp ),( K(1,182), K_AsOp ) - EQUIVALENCE ( K(1,183), K_TaOp ),( K(1,184), K_FeOm ) - EQUIVALENCE ( K(1,185), K_LiF ),( K(1,186), K_BeF ) - EQUIVALENCE ( K(1,187), K_BF ),( K(1,188), K_NaF ) - EQUIVALENCE ( K(1,189), K_MgF ),( K(1,190), K_AlF ) - EQUIVALENCE ( K(1,191), K_SiF ),( K(1,192), K_PF ) - EQUIVALENCE ( K(1,193), K_SF ),( K(1,194), K_KF ) - EQUIVALENCE ( K(1,195), K_CaF ),( K(1,196), K_ScF ) - EQUIVALENCE ( K(1,197), K_MnF ),( K(1,198), K_NiF ) - EQUIVALENCE ( K(1,199), K_CuF ),( K(1,200), K_ZnF ) - EQUIVALENCE ( K(1,201), K_GaF ),( K(1,202), K_GeF ) - EQUIVALENCE ( K(1,203), K_AsF ),( K(1,204), K_SeF ) - EQUIVALENCE ( K(1,205), K_BrF ),( K(1,206), K_RbF ) - EQUIVALENCE ( K(1,207), K_SrF ),( K(1,208), K_YF ) - EQUIVALENCE ( K(1,209), K_AgF ),( K(1,210), K_CdF ) - EQUIVALENCE ( K(1,211), K_InF ),( K(1,212), K_SnF ) - EQUIVALENCE ( K(1,213), K_SbF ),( K(1,214), K_IF ) - EQUIVALENCE ( K(1,215), K_CsF ),( K(1,216), K_BaF ) - EQUIVALENCE ( K(1,217), K_LaF ),( K(1,218), K_HoF ) - EQUIVALENCE ( K(1,219), K_YbF ),( K(1,220), K_LuF ) - EQUIVALENCE ( K(1,221), K_HgF ),( K(1,222), K_TlF ) - EQUIVALENCE ( K(1,223), K_PbF ),( K(1,224), K_LiNa ) - EQUIVALENCE ( K(1,225), K_AsP ),( K(1,226), K_SbP ) - EQUIVALENCE ( K(1,227), K_BeS ),( K(1,228), K_BS ) - EQUIVALENCE ( K(1,229), K_MgS ),( K(1,230), K_AlS ) - EQUIVALENCE ( K(1,231), K_SiS ),( K(1,232), K_PS ) - EQUIVALENCE ( K(1,233), K_CaS ),( K(1,234), K_ScS ) - EQUIVALENCE ( K(1,235), K_TiS ),( K(1,236), K_CrS ) - EQUIVALENCE ( K(1,237), K_CuS ),( K(1,238), K_GeS ) - EQUIVALENCE ( K(1,239), K_AsS ),( K(1,240), K_SeS ) - EQUIVALENCE ( K(1,241), K_SrS ),( K(1,242), K_YS ) - EQUIVALENCE ( K(1,243), K_SnS ),( K(1,244), K_TeS ) - EQUIVALENCE ( K(1,245), K_BaS ),( K(1,246), K_LaS ) - EQUIVALENCE ( K(1,247), K_PbS ),( K(1,248), K_BiS ) - EQUIVALENCE ( K(1,249), K_LiCl ),( K(1,250), K_BeCl ) - EQUIVALENCE ( K(1,251), K_BCl ),( K(1,252), K_NaCl ) - EQUIVALENCE ( K(1,253), K_MgCl ),( K(1,254), K_AlCl ) - EQUIVALENCE ( K(1,255), K_SiCl ),( K(1,256), K_PCl ) - EQUIVALENCE ( K(1,257), K_KCl ),( K(1,258), K_CaCl ) - EQUIVALENCE ( K(1,259), K_ScCl ),( K(1,260), K_MnCl ) - EQUIVALENCE ( K(1,261), K_FeCl ),( K(1,262), K_CuCl ) - EQUIVALENCE ( K(1,263), K_ZnCl ),( K(1,264), K_GaCl ) - EQUIVALENCE ( K(1,265), K_GeCl ),( K(1,266), K_AsCl ) - EQUIVALENCE ( K(1,267), K_SeCl ),( K(1,268), K_BrCl ) - EQUIVALENCE ( K(1,269), K_RbCl ),( K(1,270), K_SrCl ) - EQUIVALENCE ( K(1,271), K_YCl ),( K(1,272), K_AgCl ) - EQUIVALENCE ( K(1,273), K_CdCl ),( K(1,274), K_InCl ) - EQUIVALENCE ( K(1,275), K_SnCl ),( K(1,276), K_SbCl ) - EQUIVALENCE ( K(1,277), K_ICl ),( K(1,278), K_CsCl ) - EQUIVALENCE ( K(1,279), K_BaCl ),( K(1,280), K_YbCl ) - EQUIVALENCE ( K(1,281), K_AuCl ),( K(1,282), K_HgCl ) - EQUIVALENCE ( K(1,283), K_TlCl ),( K(1,284), K_PbCl ) - EQUIVALENCE ( K(1,285), K_AlSe ),( K(1,286), K_SiSe ) - EQUIVALENCE ( K(1,287), K_GeSe ),( K(1,288), K_KBr ) - EQUIVALENCE ( K(1,289), K_SiTe ),( K(1,290), K_GeTe ) - EQUIVALENCE ( K(1,291), K_KI ) -C - SAVE -C - DATA SPLIST/ - * 'H2 ','Li2 ','B2 ','C2 ','N2 ','O2 ', - * 'F2 ','Na2 ','Mg2 ','Al2 ','Si2 ','P2 ', - * 'S2 ','Cl2 ','K2 ','Cu2 ','As2 ','Se2 ', - * 'Sb2 ','Te2 ','I2 ','Cs2 ','H2+ ','He2+ ', - * 'C2+ ','N2+ ','O2+ ','Ne2+ ','P2+ ','S2+ ', - * 'H2- ','C2- ','LiH ','BeH ','BH ','CH ', - * 'NH ','OH ','HF ','NaH ','MgH ','AlH ', - * 'SiH ','PH ','HS ','HCl ','KH ','CaH ', - * 'TiH ','CrH ','MnH ','FeH ','CoH ','NiH ', - * 'CuH ','ZnH ','GaH ','GeH ','AsH ','SeH ', - * 'HBr ','RbH ','SrH ','AgH ','CdH ','InH ', - * 'SnH ','SbH ','TeH ','HI ','CsH ','BaH ', - * 'YbH ','PtH ','AuH ','HgH ','TlH ','PbH ', - * 'BiH ','HeH+ ','BeH+ ','CH+ ','NH+ ','OH+ ', - * 'HF+ ','NeH+ ','MgH+ ','AlH+ ','SiH+ ','PH+ ', - * 'SH+ ','HCl+ ','ZnH+ ','HBr+ ','CdH+ ','HgH+ ', - * 'CH- ','OH- ','SiH- ','HS- ','CN ','CO ', - * 'CF ','SiC ','CP ','CS ','CCl ','CSe ', - * 'CBr ','RhC ','IrC ','PtC ','CN+ ','CO+ ', - * 'CN- ','CS- ','BN ','NO ','NF ','AlN ', - * 'SiN ','PN ','NS ','NCl ','TiN ','AsN ', - * 'SeN ','ZrN ','NO+ ','NS+ ','LiO ','BeO ', - * 'BO ','FO ','NaO ','MgO ','AlO ','SiO ', - * 'PO ','SO ','ClO ','KO ','CaO ','ScO ', - * 'TiO ','VO ','CrO ','MnO ','FeO ','NiO ', - * 'CuO ','GaO ','GeO ','AsO ','SeO ','BrO ', - * 'RbO ','SrO ','YO ','ZrO ','NbO ','InO ', - * 'SnO ','SbO ','TeO ','IO ','BaO ','LaO ', - * 'TbO ','LuO ','HfO ','TaO ','WO ','PtO ', - * 'PbO ','BiO ','ThO ','BO+ ','SiO+ ','PO+ ', - * 'SO+ ','AsO+ ','TaO+ ','FeO- ','LiF ','BeF ', - * 'BF ','NaF ','MgF ','AlF ','SiF ','PF ', - * 'SF ','KF ','CaF ','ScF ','MnF ','NiF ', - * 'CuF ','ZnF ','GaF ','GeF ','AsF ','SeF ', - * 'BrF ','RbF ','SrF ','YF ','AgF ','CdF ', - * 'InF ','SnF ','SbF ','IF ','CsF ','BaF ', - * 'LaF ','HoF ','YbF ','LuF ','HgF ','TlF ', - * 'PbF ','LiNa ','AsP ','SbP ','BeS ','BS ', - * 'MgS ','AlS ','SiS ','PS ','CaS ','ScS ', - * 'TiS ','CrS ','CuS ','GeS ','AsS ','SeS ', - * 'SrS ','YS ','SnS ','TeS ','BaS ','LaS ', - * 'PbS ','BiS ','LiCl ','BeCl ','BCl ','NaCl ', - * 'MgCl ','AlCl ','SiCl ','PCl ','KCl ','CaCl ', - * 'ScCl ','MnCl ','FeCl ','CuCl ','ZnCl ','GaCl ', - * 'GeCl ','AsCl ','SeCl ','BrCl ','RbCl ','SrCl ', - * 'YCl ','AgCl ','CdCl ','InCl ','SnCl ','SbCl ', - * 'ICl ','CsCl ','BaCl ','YbCl ','AuCl ','HgCl ', - * 'TlCl ','PbCl ','AlSe ','SiSe ','GeSe ','KBr ', - * 'SiTe ','GeTe ','KI '/ -C -C Molecular partition functions -C - DATA TQ_H2/ 40422 - 1 1.000000000000, 1.148500063685, 1.300200139168, 1.405300146256, H2 - 2 1.544625085178, 1.655475121589, 1.757575176149, 1.876175013923, H2 - 3 1.999674992889, 2.149324732196, 2.277050067116, 2.420200059880, H2 - 4 2.558575118016, 2.778999891835, 3.005200076974, 3.187774948914, H2 - 5 3.384600139262, 3.507399722171, 3.617575272865, 3.702925264440, H2 - 6 3.782975186138, 3.902625124877, 4.026024846559, 4.108599883183, H2 - 7 4.188249882510, 4.228474790400, 4.266950026710, 4.307499882098, H2 - 8 4.350700260912, 4.394325316841, 4.438024921271, 4.497100337503, H2 - 9 4.567350074835, 4.640200304195, 4.713599861552, 4.784649902226, H2 - A 4.858049990450, 4.951700166000, 5.066924999431, 5.229549623644, H2 - B 5.387824872725, 5.590125130506, 5.801849878786, 5.920300035449, H2 - C 5.968950046347, 6.000000000000, 1*0.0D+00/ H2 - DATA Q_H2/ 40422 - 1 -6.02059836D-01,-6.02038418D-01,-6.01294865D-01,-5.97287718D-01, H2 - 2 -5.72864779D-01,-5.19985299D-01,-4.38127827D-01,-3.14544742D-01, H2 - 3 -1.76150168D-01,-1.78866181D-02, 1.05137632D-01, 2.36322304D-01, H2 - 4 3.63433870D-01, 5.72210298D-01, 7.94814824D-01, 9.86426728D-01, H2 - 5 1.22137451D+00, 1.39174910D+00, 1.56468059D+00, 1.71265417D+00, H2 - 6 1.86137214D+00, 2.09547151D+00, 2.34158656D+00, 2.50533654D+00, H2 - 7 2.66471704D+00, 2.74917872D+00, 2.83642302D+00, 2.94031114D+00, H2 - 8 3.07127074D+00, 3.23030256D+00, 3.41686970D+00, 3.70109408D+00, H2 - 9 4.05783225D+00, 4.41922511D+00, 4.75860759D+00, 5.05920609D+00, H2 - A 5.34157219D+00, 5.66426425D+00, 6.01170315D+00, 6.42680332D+00, H2 - B 6.76494092D+00, 7.12740868D+00, 7.44775316D+00, 7.60847935D+00, H2 - C 7.67154805D+00, 7.71102190D+00, 1*0.0D+00/ H2 - DATA TQ_Li2/ 40422 - 1 1.000000000000, 1.097249854091, 1.253650091693, 1.706824959756, Li2 - 2 1.838175094824, 1.960875072200, 2.283025181669, 2.468274881370, Li2 - 3 2.650074631908, 2.829774977291, 2.996875292727, 3.121550213132, Li2 - 4 3.258599926061, 3.367050190562, 3.459425135016, 3.554750259133, Li2 - 5 3.686300210294, 3.871050110182, 4.017075009125, 4.295974900947, Li2 - 6 4.422474657877, 4.556600027499, 4.759875198087, 4.995399961687, Li2 - 7 5.284724888783, 5.584575106276, 5.815874779484, 5.929200130718, Li2 - 8 6.000000000000, 18*0.0D+00/ Li2 - DATA Q_Li2/ 40422 - 1 7.29664679D-01, 8.24135766D-01, 9.77224903D-01, 1.42582027D+00, Li2 - 2 1.55699022D+00, 1.68106625D+00, 2.03604848D+00, 2.27811791D+00, Li2 - 3 2.54895643D+00, 2.84697015D+00, 3.14831408D+00, 3.38823891D+00, Li2 - 4 3.67095019D+00, 3.91439099D+00, 4.13644744D+00, 4.37458664D+00, Li2 - 5 4.70478522D+00, 5.15899467D+00, 5.51575480D+00, 6.18083296D+00, Li2 - 6 6.45843770D+00, 6.72854371D+00, 7.08988463D+00, 7.44760321D+00, Li2 - 7 7.82494677D+00, 8.17295403D+00, 8.42461430D+00, 8.54463518D+00, Li2 - 8 8.61882192D+00, 18*0.0D+00/ Li2 - DATA TQ_B2/ 40422 - 1 1.000000000000, 1.069125160997, 1.176399953586, 1.469849805436, B2 - 2 2.067750081463, 2.334725075786, 2.485474769298, 2.721650003006, B2 - 3 2.872075322230, 3.029074899707, 3.418599787605, 3.592349765896, B2 - 4 3.733374938352, 3.854099696255, 3.977924900468, 4.118375143511, B2 - 5 4.250299965815, 4.552149832864, 4.837149672186, 4.964224980357, B2 - 6 5.094625188943, 5.407500261095, 5.637324829416, 5.809250271881, B2 - 7 5.928199919848, 6.000000000000, 21*0.0D+00/ B2 - DATA Q_B2/ 40422 - 1 9.62364816D-01, 1.02775386D+00, 1.13030038D+00, 1.41548792D+00, B2 - 2 2.00701368D+00, 2.27345539D+00, 2.42683819D+00, 2.68634464D+00, B2 - 3 2.87427097D+00, 3.09391125D+00, 3.73565235D+00, 4.05954992D+00, B2 - 4 4.33975995D+00, 4.59453439D+00, 4.87009757D+00, 5.19277567D+00, B2 - 5 5.49516483D+00, 6.15694196D+00, 6.72908321D+00, 6.95976808D+00, B2 - 6 7.17851102D+00, 7.63670242D+00, 7.92838845D+00, 8.13033426D+00, B2 - 7 8.26433457D+00, 8.34347098D+00, 21*0.0D+00/ B2 - DATA TQ_C2/ 40422 - 1 1.000000000000, 1.039174932482, 1.100974936150, 1.272825045821, C2 - 2 1.745624908113, 1.892524923713, 2.032825213413, 2.159824888899, C2 - 3 2.282050174493, 2.360074661709, 2.438899758099, 2.588824900974, C2 - 4 2.655024724299, 2.731074778360, 2.874575077774, 3.020375393204, C2 - 5 3.447000111545, 3.591474912538, 3.744874900561, 3.894950453958, C2 - 6 4.019000260378, 4.136674949574, 4.235724813286, 4.352974899348, C2 - 7 4.456475245544, 4.587099685904, 4.720275214777, 5.021825146523, C2 - 8 5.170599967118, 5.332625423554, 5.542174597948, 5.761375007818, C2 - 9 5.903749949445, 6.000000000000, 13*0.0D+00/ C2 - DATA Q_C2/ 40422 - 1 3.21493758D-01, 3.57152138D-01, 4.14188818D-01, 5.76122568D-01, C2 - 2 1.03553323D+00, 1.18054851D+00, 1.32034425D+00, 1.45220530D+00, C2 - 3 1.59569296D+00, 1.70341185D+00, 1.82819665D+00, 2.10269814D+00, C2 - 4 2.23249136D+00, 2.38302832D+00, 2.66385321D+00, 2.94254334D+00, C2 - 5 3.76801350D+00, 4.07160445D+00, 4.41409251D+00, 4.76938734D+00, C2 - 6 5.08042520D+00, 5.39356804D+00, 5.66956377D+00, 6.00089040D+00, C2 - 7 6.28500426D+00, 6.61797553D+00, 6.92097780D+00, 7.48281995D+00, C2 - 8 7.71262994D+00, 7.93968164D+00, 8.20880698D+00, 8.47029845D+00, C2 - 9 8.63227064D+00, 8.73904105D+00, 13*0.0D+00/ C2 - DATA TQ_N2/ 40422 - 1 1.000000000000, 1.031549949752, 1.080799941984, 1.210800045000, N2 - 2 1.577374853670, 1.989949780778, 2.467524720330, 2.617275248726, N2 - 3 2.766875026689, 2.994874916148, 3.202900287660, 3.356799937566, N2 - 4 3.498375263567, 3.718499936214, 3.847649879777, 3.914350074324, N2 - 5 3.980724700316, 4.045599970393, 4.101825081278, 4.173999978932, N2 - 6 4.232800031992, 4.280474841599, 4.324624865010, 4.385400154073, N2 - 7 4.451900211448, 4.529674785055, 4.604349643747, 4.698825008295, N2 - 8 4.796299861693, 4.985724797236, 5.201950242601, 5.423999980650, N2 - 9 5.600050384945, 5.804950296310, 5.922099726851, 5.969650193588, N2 - A 6.000000000000, 10*0.0D+00/ N2 - DATA Q_N2/ 40422 - 1 2.84358453D-01, 3.12824027D-01, 3.57772952D-01, 4.78694313D-01, N2 - 2 8.30619150D-01, 1.23649785D+00, 1.71141736D+00, 1.86099160D+00, N2 - 3 2.01173571D+00, 2.25340175D+00, 2.50422386D+00, 2.71603656D+00, N2 - 4 2.93107319D+00, 3.29956973D+00, 3.53252026D+00, 3.65759403D+00, N2 - 5 3.78630595D+00, 3.91890470D+00, 4.04387307D+00, 4.22983007D+00, N2 - 6 4.41458587D+00, 4.59124372D+00, 4.77498784D+00, 5.05037167D+00, N2 - 7 5.36388982D+00, 5.72421058D+00, 6.05015829D+00, 6.42681773D+00, N2 - 8 6.77337869D+00, 7.33977052D+00, 7.85063060D+00, 8.26849927D+00, N2 - 9 8.54701380D+00, 8.83168746D+00, 8.98091315D+00, 9.03932493D+00, N2 - A 9.07603998D+00, 10*0.0D+00/ N2 - DATA TQ_O2/ 40422 - 1 1.000000000000, 1.025125106114, 1.064200041325, 1.164674965410, O2 - 2 1.420775094019, 1.627225061109, 1.833700026969, 2.077200276103, O2 - 3 2.325474917115, 2.464024942320, 2.595900121888, 2.923674908790, O2 - 4 3.082950374653, 3.336024872456, 3.538800154900, 3.721400020603, O2 - 5 3.841299925608, 4.016875040680, 4.122450395987, 4.292499523421, O2 - 6 4.360699801033, 4.431550043506, 4.710574953555, 4.831475260997, O2 - 7 4.973800130923, 5.096075088545, 5.233924831806, 5.514600271378, O2 - 8 5.841849825338, 5.937100060822, 6.000000000000, 16*0.0D+00/ O2 - DATA Q_O2/ 40422 - 1 1.07024915D+00, 1.08358549D+00, 1.10561943D+00, 1.16870048D+00, O2 - 2 1.36083593D+00, 1.53719341D+00, 1.72498630D+00, 1.95536314D+00, O2 - 3 2.19613815D+00, 2.33228409D+00, 2.46372468D+00, 2.81946251D+00, O2 - 4 3.02254398D+00, 3.39829323D+00, 3.75015667D+00, 4.11153071D+00, O2 - 5 4.37413129D+00, 4.80552063D+00, 5.09890390D+00, 5.60849996D+00, O2 - 6 5.81406253D+00, 6.02313652D+00, 6.79118093D+00, 7.10088631D+00, O2 - 7 7.44589981D+00, 7.72098668D+00, 8.00431833D+00, 8.49721164D+00, O2 - 8 8.96377799D+00, 9.08474000D+00, 9.16195244D+00, 16*0.0D+00/ O2 - DATA TQ_F2/ 40422 - 1 1.000000000000, 1.072025229283, 1.183449909441, 1.504100103449, F2 - 2 2.078500176411, 2.229299657974, 2.371200139677, 2.563649814272, F2 - 3 2.718499960528, 2.955575047844, 3.155199771521, 3.304050104096, F2 - 4 3.474225212875, 3.606399837564, 3.723700100264, 3.852649924454, F2 - 5 4.014825300266, 4.137249850309, 4.253774858408, 4.335025041219, F2 - 6 4.419950050579, 4.494300000242, 4.544625012153, 4.592674782256, F2 - 7 4.718099848010, 4.774849630241, 4.836274824069, 4.902900083528, F2 - 8 4.970700140732, 5.103549776532, 5.292924626176, 5.459775090992, F2 - 9 5.632299716011, 5.818849900590, 5.927199821767, 5.971624988511, F2 - A 6.000000000000, 10*0.0D+00/ F2 - DATA Q_F2/ 40422 - 1 6.13517077D-01, 6.82713303D-01, 7.90597670D-01, 1.10497033D+00, F2 - 2 1.67537171D+00, 1.82606238D+00, 1.96946309D+00, 2.17349304D+00, F2 - 3 2.35489632D+00, 2.67652992D+00, 2.99108385D+00, 3.25031231D+00, F2 - 4 3.57617012D+00, 3.85865511D+00, 4.13110332D+00, 4.44212402D+00, F2 - 5 4.82351339D+00, 5.08905678D+00, 5.32034213D+00, 5.47500032D+00, F2 - 6 5.64436816D+00, 5.81319091D+00, 5.94319027D+00, 6.07921484D+00, F2 - 7 6.46893628D+00, 6.64893428D+00, 6.83869286D+00, 7.03478907D+00, F2 - 8 7.22194129D+00, 7.55132352D+00, 7.94537785D+00, 8.23598259D+00, F2 - 9 8.49693797D+00, 8.74774489D+00, 8.88277561D+00, 8.93638936D+00, F2 - A 8.97016806D+00, 10*0.0D+00/ F2 - DATA TQ_Na2/ 40422 - 1 1.000000000000, 1.294975095381, 1.471399817555, 1.644149968656, Na2 - 2 1.866024807821, 2.021725162557, 2.238649999716, 2.434425285249, Na2 - 3 2.630475028245, 2.823175103142, 2.995374974824, 3.151800006978, Na2 - 4 3.244025039178, 3.336474796512, 3.453700136998, 3.573924984548, Na2 - 5 3.672599656640, 3.771625176597, 3.905024741881, 4.089300013003, Na2 - 6 4.215500084262, 4.361574986562, 4.499875030898, 4.896775158491, Na2 - 7 5.072650204751, 5.259250081749, 5.570374773944, 5.859424747087, Na2 - 8 6.000000000000, 18*0.0D+00/ Na2 - DATA Q_Na2/ 40422 - 1 1.35596615D+00, 1.64950268D+00, 1.82573010D+00, 2.00068094D+00, Na2 - 2 2.24056498D+00, 2.43001932D+00, 2.73236895D+00, 3.04261822D+00, Na2 - 3 3.38314801D+00, 3.74196046D+00, 4.08219493D+00, 4.41331772D+00, Na2 - 4 4.62289468D+00, 4.84507502D+00, 5.13976193D+00, 5.44568187D+00, Na2 - 5 5.69377386D+00, 5.94213479D+00, 6.28460853D+00, 6.77053994D+00, Na2 - 6 7.09264012D+00, 7.43610294D+00, 7.72650402D+00, 8.39630318D+00, Na2 - 7 8.63800896D+00, 8.87173752D+00, 9.22859198D+00, 9.53913901D+00, Na2 - 8 9.68603302D+00, 18*0.0D+00/ Na2 - DATA TQ_Mg2/ 40422 - 1 1.000000000000, 1.075849834695, 1.195725187564, 1.360725149887, Mg2 - 2 1.545475108000, 1.793900050653, 1.966375179433, 2.120374960987, Mg2 - 3 2.330074943454, 2.515350273975, 2.621700242198, 2.730299619606, Mg2 - 4 2.934350278343, 3.336799741664, 3.505799987618, 3.718399915223, Mg2 - 5 3.855449648852, 3.963224766196, 4.059550308978, 4.139800299191, Mg2 - 6 4.213824913805, 4.379750068569, 4.547249718207, 4.747125334936, Mg2 - 7 4.947800183909, 5.188699808478, 5.419499966132, 5.792299581682, Mg2 - 8 5.917524541502, 6.000000000000, 17*0.0D+00/ Mg2 - DATA Q_Mg2/ 40422 - 1 1.58527038D+00, 1.66192202D+00, 1.78604017D+00, 1.96904931D+00, Mg2 - 2 2.20209560D+00, 2.57734201D+00, 2.88523406D+00, 3.19299639D+00, Mg2 - 3 3.63990280D+00, 4.02563802D+00, 4.23087361D+00, 4.42363345D+00, Mg2 - 4 4.73632537D+00, 5.20716025D+00, 5.37844153D+00, 5.59133599D+00, Mg2 - 5 5.73209724D+00, 5.85057110D+00, 5.96793451D+00, 6.07653409D+00, Mg2 - 6 6.18529690D+00, 6.44850672D+00, 6.71815238D+00, 7.02088581D+00, Mg2 - 7 7.29783804D+00, 7.59997189D+00, 7.86720016D+00, 8.27130991D+00, Mg2 - 8 8.40244801D+00, 8.48800175D+00, 17*0.0D+00/ Mg2 - DATA TQ_Al2/ 40422 - 1 1.000000000000, 1.275500096601, 1.635775112133, 1.786474872790, Al2 - 2 1.924275167919, 2.148774821802, 2.286425152840, 2.442050010296, Al2 - 3 2.582300401436, 2.836599766189, 3.028674966489, 3.123425272587, Al2 - 4 3.210125002549, 3.412450362238, 3.492900250951, 3.572550220249, Al2 - 5 3.754925094952, 3.843975046142, 3.939999602593, 4.047324677316, Al2 - 6 4.159624909434, 4.380774992227, 4.566274852704, 4.743050206819, Al2 - 7 4.932049963623, 5.116375060447, 5.489774802444, 5.799600105869, Al2 - 8 5.921749786856, 6.000000000000, 17*0.0D+00/ Al2 - DATA Q_Al2/ 40422 - 1 1.71108464D+00, 1.98461719D+00, 2.34372827D+00, 2.49434140D+00, Al2 - 2 2.63309432D+00, 2.86943863D+00, 3.02902933D+00, 3.22969280D+00, Al2 - 3 3.43067914D+00, 3.84021889D+00, 4.18176193D+00, 4.35909843D+00, Al2 - 4 4.52691557D+00, 4.95096316D+00, 5.13846114D+00, 5.33547805D+00, Al2 - 5 5.80970609D+00, 6.03960491D+00, 6.27834941D+00, 6.52991396D+00, Al2 - 6 6.77386674D+00, 7.19765202D+00, 7.50312673D+00, 7.76233896D+00, Al2 - 7 8.01489217D+00, 8.24356047D+00, 8.67092328D+00, 9.00299195D+00, Al2 - 8 9.13057716D+00, 9.21161727D+00, 17*0.0D+00/ Al2 - DATA TQ_Si2/ 40422 - 1 1.000000000000, 1.052749764968, 1.134775228769, 1.356275059626, Si2 - 2 1.840075149855, 1.984250116207, 2.119549954867, 2.308525110793, Si2 - 3 2.449099952567, 2.619324988393, 2.785199889785, 3.059025221562, Si2 - 4 3.358099985818, 3.482400067434, 3.599100187951, 3.702175264898, Si2 - 5 3.811400182431, 3.902150071722, 3.998400268707, 4.138625047823, Si2 - 6 4.210874894472, 4.289674997248, 4.371875279851, 4.455975136797, Si2 - 7 4.623025331026, 4.789375073304, 4.943299986048, 5.104399635199, Si2 - 8 5.255550027912, 5.555000305954, 5.800525103892, 5.923224811015, Si2 - 9 6.000000000000, 14*0.0D+00/ Si2 - DATA Q_Si2/ 40422 - 1 1.67570640D+00, 1.72448362D+00, 1.80121667D+00, 2.01255636D+00, Si2 - 2 2.48619415D+00, 2.62922674D+00, 2.76513529D+00, 2.96392339D+00, Si2 - 3 3.12591035D+00, 3.34550864D+00, 3.58635085D+00, 4.03567968D+00, Si2 - 4 4.58288183D+00, 4.82419568D+00, 5.05843296D+00, 5.27386261D+00, Si2 - 5 5.51721678D+00, 5.73779353D+00, 5.99249893D+00, 6.38609569D+00, Si2 - 6 6.58748556D+00, 6.79857637D+00, 7.00552638D+00, 7.20155616D+00, Si2 - 7 7.54495319D+00, 7.83554940D+00, 8.07087198D+00, 8.29317296D+00, Si2 - 8 8.48613327D+00, 8.83900268D+00, 9.10954283D+00, 9.24065073D+00, Si2 - 9 9.32166184D+00, 14*0.0D+00/ Si2 - DATA TQ_P2/ 40422 - 1 1.000000000000, 1.142574924223, 1.372599957753, 1.901550112964, P2 - 2 2.091499900450, 2.259125043355, 2.506124917169, 2.666224761250, P2 - 3 2.821449996750, 2.958825235969, 3.270150435662, 3.439949593862, P2 - 4 3.521100276167, 3.601475140732, 3.670724936047, 3.735374734339, P2 - 5 3.831000140635, 3.916024797468, 3.980349623759, 4.040774833743, P2 - 6 4.126924676690, 4.222624865585, 4.291674661301, 4.365549880598, P2 - 7 4.458825246746, 4.553650017990, 4.759400098935, 4.904999731278, P2 - 8 5.069374799097, 5.214174963597, 5.362950127021, 5.615224829309, P2 - 9 5.809950423662, 5.927774830229, 6.000000000000, 12*0.0D+00/ P2 - DATA Q_P2/ 40422 - 1 1.06604707D+00, 1.20685695D+00, 1.43502282D+00, 1.96215773D+00, P2 - 2 2.15193302D+00, 2.32035551D+00, 2.58014713D+00, 2.76803123D+00, P2 - 3 2.97222316D+00, 3.17220387D+00, 3.68432652D+00, 3.99109609D+00, P2 - 4 4.14365936D+00, 4.29953043D+00, 4.43970343D+00, 4.57872889D+00, P2 - 5 4.80911592D+00, 5.05233849D+00, 5.26638945D+00, 5.49012411D+00, P2 - 6 5.83596472D+00, 6.23258972D+00, 6.51211651D+00, 6.79651194D+00, P2 - 7 7.12801266D+00, 7.43151104D+00, 7.98365910D+00, 8.30262371D+00, P2 - 8 8.61012588D+00, 8.84693057D+00, 9.06602361D+00, 9.39842214D+00, P2 - 9 9.63206851D+00, 9.76676731D+00, 9.84741713D+00, 12*0.0D+00/ P2 - DATA TQ_S2/ 40422 - 1 1.000000000000, 1.058724924205, 1.150000097233, 1.397050019970, S2 - 2 1.655025198544, 1.945050160007, 2.106174783123, 2.254500023868, S2 - 3 2.467199766396, 2.619349984163, 2.800900044007, 2.976250174068, S2 - 4 3.225125372806, 3.529199867850, 3.657475241118, 3.780699889430, S2 - 5 3.989924789764, 4.072675205773, 4.157925197521, 4.308475085620, S2 - 6 4.379725063210, 4.455825104172, 4.628949905395, 4.834075206268, S2 - 7 5.035900049883, 5.222074913385, 5.399149759596, 5.625249953671, S2 - 8 5.845625170323, 5.940024586445, 6.000000000000, 16*0.0D+00/ S2 - DATA Q_S2/ 40422 - 1 1.59184745D+00, 1.64513990D+00, 1.72930446D+00, 1.96317425D+00, S2 - 2 2.21346441D+00, 2.49891874D+00, 2.65871234D+00, 2.80737346D+00, S2 - 3 3.03089042D+00, 3.20773557D+00, 3.44603016D+00, 3.70610978D+00, S2 - 4 4.11935964D+00, 4.67779941D+00, 4.92773893D+00, 5.17666934D+00, S2 - 5 5.63653153D+00, 5.84140220D+00, 6.06843978D+00, 6.49303685D+00, S2 - 6 6.69428132D+00, 6.90356088D+00, 7.34605312D+00, 7.79991423D+00, S2 - 7 8.17183329D+00, 8.46045052D+00, 8.70161822D+00, 8.98085357D+00, S2 - 8 9.23434160D+00, 9.33909592D+00, 9.40471221D+00, 16*0.0D+00/ S2 - DATA TQ_Cl2/ 40422 - 1 1.000000000000, 1.129975121007, 1.340350169226, 1.801449943978, Cl2 - 2 1.969524874852, 2.125349935490, 2.482049959570, 2.611775039734, Cl2 - 3 2.736950062765, 3.014700264128, 3.195974910662, 3.350550297035, Cl2 - 4 3.426549940751, 3.496200142741, 3.575699955596, 3.633124829172, Cl2 - 5 3.690374680601, 3.747575402659, 3.823924977796, 3.913300255665, Cl2 - 6 3.995700034488, 4.081000143035, 4.211274827066, 4.364749800590, Cl2 - 7 4.539150119703, 4.716449905254, 4.933275054454, 5.137099866816, Cl2 - 8 5.481524856919, 5.834675080754, 5.933750150661, 6.000000000000, Cl2 - 9 15*0.0D+00/ Cl2 - DATA Q_Cl2/ 40422 - 1 1.15976831D+00, 1.28843615D+00, 1.49738218D+00, 1.95704637D+00, Cl2 - 2 2.12500370D+00, 2.28176806D+00, 2.67028657D+00, 2.83470548D+00, Cl2 - 3 3.00874110D+00, 3.44604221D+00, 3.76324492D+00, 4.04998965D+00, Cl2 - 4 4.19749819D+00, 4.34025221D+00, 4.52163917D+00, 4.67348933D+00, Cl2 - 5 4.84774021D+00, 5.04442983D+00, 5.33159708D+00, 5.67807206D+00, Cl2 - 6 5.98594827D+00, 6.28173646D+00, 6.68339573D+00, 7.08939086D+00, Cl2 - 7 7.48788966D+00, 7.84546628D+00, 8.23048689D+00, 8.54709017D+00, Cl2 - 8 9.00685099D+00, 9.41745080D+00, 9.52614332D+00, 9.59773760D+00, Cl2 - 9 15*0.0D+00/ Cl2 - DATA TQ_K2/ 40422 - 1 1.000000000000, 1.168450030101, 1.343000115171, 1.567475103384, K2 - 2 1.775300098652, 2.027650136506, 2.348300013601, 2.630075091530, K2 - 3 2.776975032623, 2.931550048738, 3.193774901727, 3.262074883053, K2 - 4 3.333975209433, 3.445499790795, 3.554275158948, 3.682399891709, K2 - 5 3.818499934701, 3.950799990126, 4.054725247823, 4.164974967394, K2 - 6 4.302499781013, 4.476725091136, 4.638074934775, 4.958150362508, K2 - 7 5.286700214845, 5.581450239980, 5.855549644996, 6.000000000000, K2 - 8 19*0.0D+00/ K2 - DATA Q_K2/ 40422 - 1 1.78904261D+00, 1.95724710D+00, 2.13270413D+00, 2.36864542D+00, K2 - 2 2.61503003D+00, 2.96765835D+00, 3.49506483D+00, 4.01251942D+00, K2 - 3 4.29800462D+00, 4.61064730D+00, 5.18250626D+00, 5.34387680D+00, K2 - 4 5.51943062D+00, 5.79747536D+00, 6.06447575D+00, 6.36416116D+00, K2 - 5 6.67085065D+00, 6.97210049D+00, 7.21416979D+00, 7.47031514D+00, K2 - 6 7.77608732D+00, 8.12646942D+00, 8.41118080D+00, 8.88547037D+00, K2 - 7 9.29313727D+00, 9.62312131D+00, 9.91435694D+00, 1.00643403D+01, K2 - 8 19*0.0D+00/ K2 - DATA TQ_Cu2/ 40422 - 1 1.000000000000, 1.277875165526, 1.609275116488, 1.740449791019, Cu2 - 2 1.861025152552, 2.162025292553, 2.367800244551, 2.580875106529, Cu2 - 3 2.847024913584, 3.155249782187, 3.294174902913, 3.428274938080, Cu2 - 4 3.685800296381, 3.807674918610, 3.923499871781, 4.101475141820, Cu2 - 5 4.250599911567, 4.415299919041, 4.567800055515, 4.927449773119, Cu2 - 6 5.085799897243, 5.250299940629, 5.564299690204, 5.789125099551, Cu2 - 7 5.920175056880, 6.000000000000, 21*0.0D+00/ Cu2 - DATA Q_Cu2/ 40422 - 1 1.50810252D+00, 1.78494237D+00, 2.11582667D+00, 2.24732476D+00, Cu2 - 2 2.36982356D+00, 2.70227047D+00, 2.97137091D+00, 3.29223352D+00, Cu2 - 3 3.74423013D+00, 4.32057774D+00, 4.59596581D+00, 4.87229073D+00, Cu2 - 4 5.44914671D+00, 5.75464859D+00, 6.06589322D+00, 6.56301315D+00, Cu2 - 5 6.96592054D+00, 7.36723474D+00, 7.68662259D+00, 8.26953341D+00, Cu2 - 6 8.47896074D+00, 8.68087006D+00, 9.03991003D+00, 9.28364617D+00, Cu2 - 7 9.42233394D+00, 9.50588359D+00, 21*0.0D+00/ Cu2 - DATA TQ_As2/ 40422 - 1 1.000000000000, 1.370849906302, 1.747374948045, 1.901950120997, As2 - 2 2.042224593320, 2.239649844249, 2.397550022419, 2.522874969421, As2 - 3 2.646550195037, 2.899299727547, 3.148199917021, 3.372375381394, As2 - 4 3.487500173641, 3.595525178420, 3.720125230512, 3.806799996827, As2 - 5 3.879550021072, 3.950149858707, 4.133749971975, 4.215650057405, As2 - 6 4.303875068292, 4.400374693868, 4.498625237963, 4.703400192961, As2 - 7 4.978474801256, 5.291024778613, 5.578800134325, 5.836274819376, As2 - 8 5.935850267911, 6.000000000000, 17*0.0D+00/ As2 - DATA Q_As2/ 40422 - 1 1.53610354D+00, 1.90573711D+00, 2.28174681D+00, 2.43639759D+00, As2 - 2 2.57805215D+00, 2.78658516D+00, 2.97053041D+00, 3.13209019D+00, As2 - 3 3.30620170D+00, 3.70394635D+00, 4.13923845D+00, 4.55780760D+00, As2 - 4 4.78173116D+00, 5.00104988D+00, 5.27648507D+00, 5.49229139D+00, As2 - 5 5.69341938D+00, 5.90595963D+00, 6.50589566D+00, 6.77411506D+00, As2 - 6 7.05122543D+00, 7.33483780D+00, 7.60035388D+00, 8.08060258D+00, As2 - 7 8.59702867D+00, 9.06235983D+00, 9.42388426D+00, 9.71727487D+00, As2 - 8 9.82603122D+00, 9.89508757D+00, 17*0.0D+00/ As2 - DATA TQ_Se2/ 40422 - 1 1.000000000000, 1.097549863011, 1.250000020808, 1.733550105635, Se2 - 2 1.847824859409, 1.966475182584, 2.102724925585, 2.279499828047, Se2 - 3 2.394075257449, 2.515575239006, 2.856049764712, 3.028150054141, Se2 - 4 3.223950166259, 3.415149950986, 3.598425043389, 3.740899965530, Se2 - 5 3.865124811346, 3.962374625534, 4.059300256622, 4.191124817030, Se2 - 6 4.339450022581, 4.474650296129, 4.607825036415, 4.963124757647, Se2 - 7 5.107850014658, 5.261574971082, 5.555075292901, 5.782700226687, Se2 - 8 5.917299569419, 6.000000000000, 17*0.0D+00/ Se2 - DATA Q_Se2/ 40422 - 1 2.07804938D+00, 2.17297026D+00, 2.32233434D+00, 2.80102379D+00, Se2 - 2 2.91493768D+00, 3.03427926D+00, 3.17587301D+00, 3.37920396D+00, Se2 - 3 3.53155397D+00, 3.71493763D+00, 4.32818132D+00, 4.66949009D+00, Se2 - 4 5.06751894D+00, 5.46178602D+00, 5.84541386D+00, 6.15146704D+00, Se2 - 5 6.43141434D+00, 6.66500216D+00, 6.91160264D+00, 7.25878566D+00, Se2 - 6 7.63888107D+00, 7.95556639D+00, 8.23365176D+00, 8.83570525D+00, Se2 - 7 9.04031581D+00, 9.24175897D+00, 9.59568075D+00, 9.85161326D+00, Se2 - 8 9.99778573D+00, 1.00861510D+01, 17*0.0D+00/ Se2 - DATA TQ_Sb2/ 40422 - 1 1.000000000000, 1.318525133565, 1.602224947206, 1.740824799851, Sb2 - 2 1.866749822864, 2.037425373546, 2.186025226727, 2.423599911110, Sb2 - 3 2.646750159859, 2.923624898216, 3.271425224110, 3.423574900142, Sb2 - 4 3.566949987101, 3.823750007403, 3.941074832008, 4.053825050284, Sb2 - 5 4.216199958931, 4.360699801033, 4.526800008856, 4.681725014594, Sb2 - 6 4.986174894852, 5.139600244104, 5.292674570821, 5.579600004740, Sb2 - 7 5.803825053883, 5.924850153367, 6.000000000000, 20*0.0D+00/ Sb2 - DATA Q_Sb2/ 40422 - 1 1.83921782D+00, 2.15722105D+00, 2.44074964D+00, 2.57967083D+00, Sb2 - 2 2.70747388D+00, 2.88859959D+00, 3.06105066D+00, 3.37764614D+00, Sb2 - 3 3.72185373D+00, 4.19880172D+00, 4.84997048D+00, 5.14781395D+00, Sb2 - 4 5.43652568D+00, 6.00063966D+00, 6.29686775D+00, 6.60608460D+00, Sb2 - 5 7.07161411D+00, 7.47511223D+00, 7.89446378D+00, 8.23082828D+00, Sb2 - 6 8.76151693D+00, 8.98473721D+00, 9.18889538D+00, 9.53801053D+00, Sb2 - 7 9.79083288D+00, 9.92249069D+00, 1.00029715D+01, 20*0.0D+00/ Sb2 - DATA TQ_Te2/ 40422 - 1 1.000000000000, 1.225224904551, 1.600074893197, 1.725374911889, Te2 - 2 1.839150123432, 2.129449973500, 2.338299800692, 2.529124862362, Te2 - 3 2.693674912886, 2.859649704538, 3.005100093795, 3.147550030251, Te2 - 4 3.353199846549, 3.528350014544, 3.684100232769, 3.807424894175, Te2 - 5 3.927424796409, 4.090400094827, 4.172099724225, 4.260300165137, Te2 - 6 4.382799765149, 4.503124717053, 4.673599901480, 4.933700147565, Te2 - 7 5.088024723711, 5.253224727663, 5.562025077708, 5.843074844490, Te2 - 8 6.000000000000, 18*0.0D+00/ Te2 - DATA Q_Te2/ 40422 - 1 2.42589354D+00, 2.64879192D+00, 3.02175207D+00, 3.14720803D+00, Te2 - 2 3.26279538D+00, 3.58289918D+00, 3.85480258D+00, 4.13906177D+00, Te2 - 3 4.40948214D+00, 4.70613712D+00, 4.98849950D+00, 5.28539667D+00, Te2 - 4 5.73997989D+00, 6.14002121D+00, 6.50376994D+00, 6.80237445D+00, Te2 - 5 7.10523674D+00, 7.52541364D+00, 7.73104355D+00, 7.94331777D+00, Te2 - 6 8.21577886D+00, 8.45526992D+00, 8.74915948D+00, 9.11881785D+00, Te2 - 7 9.30973049D+00, 9.50115423D+00, 9.83956397D+00, 1.01355737D+01, Te2 - 8 1.02978452D+01, 18*0.0D+00/ Te2 - DATA TQ_I2/ 40422 - 1 1.000000000000, 1.539874971774, 1.763624842518, 1.926025015845, I2 - 2 2.096375037619, 2.234224805867, 2.368575118927, 2.715150136670, I2 - 3 2.937649961788, 3.137699843444, 3.228999705451, 3.316299851448, I2 - 4 3.421499839074, 3.492075223157, 3.556325087476, 3.621425204413, I2 - 5 3.704300041939, 3.804300145341, 3.894800422084, 3.984174785347, I2 - 6 4.262874882831, 4.377799650592, 4.497325386338, 4.743900063643, I2 - 7 5.049550106175, 5.354824562636, 5.601975056214, 5.796849757977, I2 - 8 5.923274821549, 6.000000000000, 17*0.0D+00/ I2 - DATA Q_I2/ 40422 - 1 1.96989014D+00, 2.50931808D+00, 2.73516317D+00, 2.90697758D+00, I2 - 2 3.10480577D+00, 3.28350480D+00, 3.47510083D+00, 4.03945058D+00, I2 - 3 4.44192847D+00, 4.82296746D+00, 5.00316045D+00, 5.18272974D+00, I2 - 4 5.42077914D+00, 5.60463381D+00, 5.79452406D+00, 6.00831156D+00, I2 - 5 6.30216833D+00, 6.66608544D+00, 6.98501310D+00, 7.28084595D+00, I2 - 6 8.07402839D+00, 8.35380783D+00, 8.62057823D+00, 9.10044942D+00, I2 - 7 9.58678059D+00, 9.99122364D+00, 1.02829482D+01, 1.04993938D+01, I2 - 8 1.06355598D+01, 1.07169805D+01, 17*0.0D+00/ I2 - DATA TQ_Cs2/ 40422 - 1 1.000000000000, 1.092450222163, 1.278100171525, 1.429174798440, Cs2 - 2 1.585550059494, 1.800050170176, 2.029849752876, 2.214450034297, Cs2 - 3 2.398074933282, 2.578350208950, 2.745399973827, 2.895550360492, Cs2 - 4 3.055875152125, 3.134800189532, 3.209650081709, 3.326775200402, Cs2 - 5 3.412675345357, 3.501924664339, 3.588949934258, 3.844500160975, Cs2 - 6 3.980124577824, 4.118950047161, 4.370574997151, 4.623500246692, Cs2 - 7 4.982850026291, 5.297099732007, 5.583150347303, 5.845175244953, Cs2 - 8 6.000000000000, 18*0.0D+00/ Cs2 - DATA Q_Cs2/ 40422 - 1 2.73981004D+00, 2.83455560D+00, 3.03548761D+00, 3.21701396D+00, Cs2 - 2 3.42703291D+00, 3.75189938D+00, 4.13949264D+00, 4.47313975D+00, Cs2 - 3 4.81978346D+00, 5.17186038D+00, 5.50835687D+00, 5.82292962D+00, Cs2 - 4 6.18444355D+00, 6.37743765D+00, 6.56957475D+00, 6.87899477D+00, Cs2 - 5 7.10205349D+00, 7.32162615D+00, 7.52001233D+00, 8.02149637D+00, Cs2 - 6 8.25606562D+00, 8.48339757D+00, 8.86606109D+00, 9.21148606D+00, Cs2 - 7 9.64697174D+00, 9.99428900D+00, 1.02958767D+01, 1.05655693D+01, Cs2 - 8 1.07231893D+01, 18*0.0D+00/ Cs2 - DATA TQ_H2p/ 40422 - 1 1.000000000000, 1.037374885231, 1.124174992083, 1.228399968817, H2p - 2 1.306149850273, 1.386125031271, 1.471349816221, 1.554799805960, H2p - 3 1.626350039867, 1.703949902910, 1.783499806345, 1.863050090066, H2p - 4 2.022600010065, 2.141275126742, 2.261524964908, 2.523124928749, H2p - 5 2.648174916673, 2.767349942546, 3.070749851837, 3.225175364243, H2p - 6 3.389125161003, 3.527525156924, 3.662100297440, 3.786225110226, H2p - 7 3.935900288823, 4.034374965225, 4.134750185385, 4.184800383079, H2p - 8 4.228374807772, 4.324124946374, 4.374850012405, 4.425575087008, H2p - 9 4.499250134430, 4.578525164619, 4.633774957084, 4.689849617333, H2p - A 4.764050133179, 4.838549848212, 5.014750283909, 5.224800332346, H2p - B 5.358324927871, 5.482350034918, 5.647749983658, 5.801050014699, H2p - C 5.921424842575, 5.969500162036, 6.000000000000/ H2p - DATA Q_H2p/ 40422 - 1 -3.00230465D-01,-2.99420807D-01,-2.94464357D-01,-2.75951657D-01, H2p - 2 -2.45893251D-01,-1.95751562D-01,-1.21578871D-01,-3.44420261D-02, H2p - 3 4.54432973D-02, 1.32213597D-01, 2.17916810D-01, 2.98959235D-01, H2p - 4 4.49714165D-01, 5.57423840D-01, 6.67339636D-01, 9.13605708D-01, H2p - 5 1.03435812D+00, 1.15193575D+00, 1.48137015D+00, 1.68013899D+00, H2p - 6 1.92174100D+00, 2.15182990D+00, 2.39823586D+00, 2.64185342D+00, H2p - 7 2.94532243D+00, 3.14307867D+00, 3.34031603D+00, 3.43936279D+00, H2p - 8 3.52924373D+00, 3.75841668D+00, 3.90880069D+00, 4.08201369D+00, H2p - 9 4.36358099D+00, 4.68003920D+00, 4.89515042D+00, 5.10291513D+00, H2p - A 5.35790959D+00, 5.59037878D+00, 6.05604529D+00, 6.49260412D+00, H2p - B 6.72337441D+00, 6.91475358D+00, 7.14485646D+00, 7.33974950D+00, H2p - C 7.48393540D+00, 7.53982682D+00, 7.57485593D+00/ H2p - DATA TQ_He2p/ 40422 - 1 1.000000000000, 1.021900008186, 1.056024849923, 1.156474960371, He2p - 2 1.249349997505, 1.342600183054, 1.499974991582, 1.651575122588, He2p - 3 1.860725147850, 2.081325213308, 2.315549688107, 2.509375108112, He2p - 4 2.704275054272, 2.954450019590, 3.133249868410, 3.305200274055, He2p - 5 3.414750016365, 3.527925087891, 3.628799858255, 3.734749700219, He2p - 6 3.871625229136, 3.943524952820, 4.025774794669, 4.116150013755, He2p - 7 4.207775413794, 4.389125164044, 4.565349661569, 4.742175230953, He2p - 8 4.920649961260, 5.109399752285, 5.462824702539, 5.762049895815, He2p - 9 5.908700073802, 6.000000000000, 13*0.0D+00/ He2p - DATA Q_He2p/ 40422 - 1 3.05751282D-01, 3.07398840D-01, 3.10880644D-01, 3.30309911D-01, He2p - 2 3.65054475D-01, 4.18313684D-01, 5.40268817D-01, 6.75990427D-01, He2p - 3 8.72437391D-01, 1.08515339D+00, 1.31478143D+00, 1.50706374D+00, He2p - 4 1.70555843D+00, 1.98758577D+00, 2.22435265D+00, 2.48649704D+00, He2p - 5 2.67234890D+00, 2.88175465D+00, 3.08592109D+00, 3.31846229D+00, He2p - 6 3.63405452D+00, 3.79790878D+00, 3.97750531D+00, 4.16154720D+00, He2p - 7 4.33251111D+00, 4.62828110D+00, 4.87472484D+00, 5.09713729D+00, He2p - 8 5.30708376D+00, 5.51943860D+00, 5.90016322D+00, 6.21156741D+00, He2p - 9 6.36192120D+00, 6.45500065D+00, 13*0.0D+00/ He2p - DATA TQ_C2p/ 40422 - 1 1.000000000000, 1.024425084374, 1.062450008055, 1.159899839634, C2p - 2 1.414174934380, 1.767199920335, 2.192150050200, 2.342174782698, C2p - 3 2.489599845014, 2.809800373125, 2.939424681286, 3.075399897614, C2p - 4 3.255250061336, 3.652925094874, 3.879399988369, 4.093374910074, C2p - 5 4.194799735212, 4.300550115875, 4.400524727147, 4.613375055176, C2p - 6 4.739374878426, 4.868400164617, 5.121525220999, 5.371500206937, C2p - 7 5.768900209267, 5.908300140268, 6.000000000000, 20*0.0D+00/ C2p - DATA Q_C2p/ 40422 - 1 1.05732348D+00, 1.07464175D+00, 1.10231967D+00, 1.17684351D+00, C2p - 2 1.39010005D+00, 1.71403548D+00, 2.12455446D+00, 2.27219660D+00, C2p - 3 2.41875456D+00, 2.75852464D+00, 2.91538540D+00, 3.09682171D+00, C2p - 4 3.36364108D+00, 4.04194990D+00, 4.46709801D+00, 4.89154275D+00, C2p - 5 5.10341868D+00, 5.33311277D+00, 5.55662374D+00, 6.03008536D+00, C2p - 6 6.29189118D+00, 6.53748721D+00, 6.95487304D+00, 7.30665666D+00, C2p - 7 7.79660964D+00, 7.95551549D+00, 8.05743656D+00, 20*0.0D+00/ C2p - DATA TQ_N2p/ 40422 - 1 1.000000000000, 1.062975018169, 1.163549936747, 1.439550037465, N2p - 2 1.855125007472, 2.318949876436, 2.573425082555, 2.687924932430, N2p - 3 2.797974763582, 3.011025053120, 3.224100198824, 3.388374992401, N2p - 4 3.505000120341, 3.623600234603, 3.725125361384, 3.864774821894, N2p - 5 3.952925265496, 4.050725065182, 4.149499707066, 4.252599590774, N2p - 6 4.382124765900, 4.448325080739, 4.518600163095, 4.601250180046, N2p - 7 4.677799834413, 4.828650150575, 5.072100143481, 5.216724862409, N2p - 8 5.364099928298, 5.560000420421, 5.774824650364, 5.908775061340, N2p - 9 5.964500044844, 6.000000000000, 13*0.0D+00/ N2p - DATA Q_N2p/ 40422 - 1 5.98822580D-01, 6.56144819D-01, 7.49401614D-01, 1.01235522D+00, N2p - 2 1.41896826D+00, 1.87925507D+00, 2.13314687D+00, 2.24812449D+00, N2p - 3 2.36043600D+00, 2.59194717D+00, 2.85874094D+00, 3.09892855D+00, N2p - 4 3.29455775D+00, 3.52122723D+00, 3.73928397D+00, 4.07189734D+00, N2p - 5 4.29826343D+00, 4.56337959D+00, 4.84762324D+00, 5.16211104D+00, N2p - 6 5.57071516D+00, 5.77682770D+00, 5.98809842D+00, 6.22268377D+00, N2p - 7 6.42456482D+00, 6.77872535D+00, 7.24697669D+00, 7.48083863D+00, N2p - 8 7.69616524D+00, 7.95767079D+00, 8.22236428D+00, 8.37893669D+00, N2p - 9 8.44253189D+00, 8.48262696D+00, 13*0.0D+00/ N2p - DATA TQ_O2p/ 40422 - 1 1.000000000000, 1.026775134597, 1.068775151869, 1.172250123833, O2p - 2 1.371949939210, 1.559399925671, 1.726349940398, 1.902075123508, O2p - 3 2.010000229624, 2.117075199319, 2.345800121101, 2.454325031739, O2p - 4 2.572725198610, 2.753424784313, 3.012524813623, 3.196650054170, O2p - 5 3.390350296145, 3.578800131631, 3.737450162713, 3.819199818159, O2p - 6 3.891200153408, 4.037250328970, 4.100075383988, 4.158100167865, O2p - 7 4.246900315046, 4.322950137582, 4.388475020181, 4.458450309500, O2p - 8 4.549275049828, 4.639550243668, 4.832725441072, 5.044524974453, O2p - 9 5.261150044342, 5.496175123374, 5.734424732449, 5.895925297682, O2p - A 5.959500130583, 6.000000000000, 9*0.0D+00/ O2p - DATA Q_O2p/ 40422 - 1 7.52434868D-01, 7.71346036D-01, 8.01886871D-01, 8.81212646D-01, O2p - 2 1.04735652D+00, 1.21458316D+00, 1.37134474D+00, 1.54862659D+00, O2p - 3 1.66687673D+00, 1.79181807D+00, 2.07577742D+00, 2.21284384D+00, O2p - 4 2.36077737D+00, 2.58285082D+00, 2.91041657D+00, 3.16771022D+00, O2p - 5 3.46840603D+00, 3.78964314D+00, 4.08042672D+00, 4.23891510D+00, O2p - 6 4.38675693D+00, 4.73600770D+00, 4.91824684D+00, 5.10505957D+00, O2p - 7 5.41468148D+00, 5.68665280D+00, 5.91532819D+00, 6.14763689D+00, O2p - 8 6.42662159D+00, 6.67825791D+00, 7.14284349D+00, 7.56645115D+00, O2p - 9 7.93575854D+00, 8.28389547D+00, 8.59658426D+00, 8.79205464D+00, O2p - A 8.86625072D+00, 8.91284923D+00, 9*0.0D+00/ O2p - DATA TQ_Ne2p/ 40422 - 1 1.000000000000, 1.048575144398, 1.124374996317, 1.320650175472, Ne2p - 2 1.569475158892, 1.885550139896, 2.005475043803, 2.120374960987, Ne2p - 3 2.415174925606, 2.641275132196, 2.839775118452, 3.082075359676, Ne2p - 4 3.299700125624, 3.584700095464, 3.888475017720, 4.094750198843, Ne2p - 5 4.368450146570, 4.594150086347, 4.872500438594, 5.112150114863, Ne2p - 6 5.357949991155, 5.625674880915, 5.822150142617, 5.932224937340, Ne2p - 7 6.000000000000, 22*0.0D+00/ Ne2p - DATA Q_Ne2p/ 40422 - 1 1.17930330D+00, 1.21932480D+00, 1.28355023D+00, 1.45775930D+00, Ne2p - 2 1.68974371D+00, 1.99459415D+00, 2.11226115D+00, 2.22666933D+00, Ne2p - 3 2.54344584D+00, 2.83158976D+00, 3.12389889D+00, 3.52300119D+00, Ne2p - 4 3.91020936D+00, 4.44334902D+00, 5.03039983D+00, 5.43412864D+00, Ne2p - 5 5.95809335D+00, 6.35393569D+00, 6.77935977D+00, 7.09781720D+00, Ne2p - 6 7.39280285D+00, 7.69132916D+00, 7.90120065D+00, 8.01655825D+00, Ne2p - 7 8.08698787D+00, 22*0.0D+00/ Ne2p - DATA TQ_P2p/ 40422 - 1 1.000000000000, 1.092025212437, 1.238225054731, 1.644049966448, P2p - 2 1.803324794560, 1.989899788810, 2.133574928782, 2.726050191684, P2p - 3 3.021525211876, 3.373150304516, 3.494499979957, 3.617650261321, P2p - 4 3.733174972990, 3.853049861503, 3.948750017324, 4.050650078099, P2p - 5 4.191549904917, 4.264125151050, 4.343274909891, 4.416824667262, P2p - 6 4.491850164263, 4.637524819594, 4.807924972233, 4.965300090634, P2p - 7 5.126799684843, 5.276324913338, 5.566124819814, 5.806525054144, P2p - 8 5.925950028131, 6.000000000000, 17*0.0D+00/ P2p - DATA Q_P2p/ 40422 - 1 1.72616102D+00, 1.81384834D+00, 1.95478747D+00, 2.35272920D+00, P2p - 2 2.51155883D+00, 2.70508456D+00, 2.86607894D+00, 3.68464387D+00, P2p - 3 4.18858954D+00, 4.86060160D+00, 5.10570259D+00, 5.36061908D+00, P2p - 4 5.60873230D+00, 5.88499996D+00, 6.12902593D+00, 6.41626040D+00, P2p - 5 6.84192183D+00, 7.05944609D+00, 7.28573350D+00, 7.48169647D+00, P2p - 6 7.66563672D+00, 7.97773997D+00, 8.27969039D+00, 8.51596648D+00, P2p - 7 8.73166509D+00, 8.91637281D+00, 9.25035209D+00, 9.51260710D+00, P2p - 8 9.63957907D+00, 9.71746334D+00, 17*0.0D+00/ P2p - DATA TQ_S2p/ 40422 - 1 1.000000000000, 1.054799812521, 1.139674868302, 1.378450074811, S2p - 2 1.796850117739, 1.947625217370, 2.091549892493, 2.411450159523, S2p - 3 2.576800205599, 2.744699938891, 3.013575031108, 3.190974776137, S2p - 4 3.367925221492, 3.519050254192, 3.657050153450, 3.821474999976, S2p - 5 3.924650114983, 4.032975202819, 4.141950006286, 4.282950202619, S2p - 6 4.439224707861, 4.616075002299, 4.774649664089, 5.111124893586, S2p - 7 5.339700081501, 5.596974944560, 5.798249811515, 5.923699911087, S2p - 8 6.000000000000, 18*0.0D+00/ S2p - DATA Q_S2p/ 40422 - 1 1.42398737D+00, 1.47608544D+00, 1.55738953D+00, 1.78915191D+00, S2p - 2 2.20162783D+00, 2.35153092D+00, 2.49636832D+00, 2.84922834D+00, S2p - 3 3.06736834D+00, 3.31893495D+00, 3.77195562D+00, 4.09357862D+00, S2p - 4 4.42558707D+00, 4.71543254D+00, 4.98580407D+00, 5.32390718D+00, S2p - 5 5.55331297D+00, 5.81371922D+00, 6.09456447D+00, 6.47297728D+00, S2p - 6 6.88564578D+00, 7.31387005D+00, 7.65130717D+00, 8.23482277D+00, S2p - 7 8.55721191D+00, 8.87705435D+00, 9.10756662D+00, 9.24555899D+00, S2p - 8 9.32791437D+00, 18*0.0D+00/ S2p - DATA TQ_H2m/ 40422 - 1 1.000000000000, 1.230600032435, 1.447175234009, 1.644199969761, H2m - 2 1.810049944216, 2.008424897919, 2.114449850813, 2.223900148417, H2m - 3 2.404549796664, 2.501874689456, 2.604424640226, 2.863225060205, H2m - 4 2.976425144966, 3.086599778275, 3.361875052447, 3.510550133593, H2m - 5 3.643350102121, 3.777500169095, 3.913900152042, 4.025274690889, H2m - 6 4.138575037126, 4.427199819915, 4.650524736786, 4.994524954856, H2m - 7 5.324999812013, 5.580525048580, 5.779499797205, 5.917149594488, H2m - 8 6.000000000000, 18*0.0D+00/ H2m - DATA Q_H2m/ 40422 - 1 1.76091276D-01, 1.76110551D-01, 1.77077438D-01, 1.85105934D-01, H2m - 2 2.06802615D-01, 2.63091442D-01, 3.12988997D-01, 3.81723764D-01, H2m - 3 5.25850671D-01, 6.12592376D-01, 7.07287298D-01, 9.55021923D-01, H2m - 4 1.06691843D+00, 1.17922212D+00, 1.49313653D+00, 1.69747479D+00, H2m - 5 1.90923140D+00, 2.15210024D+00, 2.41888334D+00, 2.64076689D+00, H2m - 6 2.86366113D+00, 3.39895608D+00, 3.76589508D+00, 4.25092045D+00, H2m - 7 4.65318854D+00, 4.93888160D+00, 5.15217690D+00, 5.29663105D+00, H2m - 8 5.38267523D+00, 18*0.0D+00/ H2m - DATA TQ_C2m/ 40422 - 1 1.000000000000, 1.072700206488, 1.191700088404, 1.525975121439, C2m - 2 1.856775048908, 2.236900057839, 2.406825118272, 2.567000007965, C2m - 3 2.719175104919, 2.945524815696, 3.095175239386, 3.246925302841, C2m - 4 3.399724670755, 3.531300010984, 3.640375267889, 3.757674745751, C2m - 5 3.858574900272, 3.974925371246, 4.105349620423, 4.202725305700, C2m - 6 4.301949875461, 4.433125014210, 4.554150124643, 4.658850044343, C2m - 7 4.756199918689, 4.930200288239, 5.106374831593, 5.351275163198, C2m - 8 5.613674993977, 5.880000100173, 6.000000000000, 16*0.0D+00/ C2m - DATA Q_C2m/ 40422 - 1 6.38626501D-01, 7.05451754D-01, 8.16974174D-01, 1.13866703D+00, C2m - 2 1.46374661D+00, 1.84106464D+00, 2.01044196D+00, 2.17077289D+00, C2m - 3 2.32592808D+00, 2.57470238D+00, 2.76096473D+00, 2.97204609D+00, C2m - 4 3.20706577D+00, 3.42655598D+00, 3.62240307D+00, 3.85566088D+00, C2m - 5 4.08530836D+00, 4.38725175D+00, 4.75574645D+00, 5.03459112D+00, C2m - 6 5.31189575D+00, 5.65918911D+00, 5.95362579D+00, 6.18472493D+00, C2m - 7 6.37911408D+00, 6.68103075D+00, 6.93943382D+00, 7.24987114D+00, C2m - 8 7.55094492D+00, 7.84057594D+00, 7.96780699D+00, 16*0.0D+00/ C2m - DATA TQ_LiH/ 40422 - 1 1.000000000000, 1.024500086928, 1.062675012498, 1.160324850430, LiH - 2 1.285249843264, 1.427574765228, 1.793450043898, 2.216324929048, LiH - 3 2.351450139487, 2.488999938908, 2.850875231735, 2.994125040949, LiH - 4 3.149824633945, 3.297899744966, 3.441174842444, 3.543174676372, LiH - 5 3.637999901490, 3.705299990133, 3.773624840030, 3.912550385195, LiH - 6 3.987325169285, 4.062275052225, 4.206025144788, 4.278125055711, LiH - 7 4.354274678908, 4.437874947947, 4.522999938250, 4.699999824634, LiH - 8 4.831125186144, 4.984449738793, 5.135850091898, 5.293424736887, LiH - 9 5.584900051305, 5.860349725517, 5.944374796927, 6.000000000000, LiH - A 11*0.0D+00/ LiH - DATA Q_LiH/ 40422 - 1 1.35052985D-01, 1.49978809D-01, 1.74464003D-01, 2.42844694D-01, LiH - 2 3.39562723D-01, 4.58727440D-01, 7.91422670D-01, 1.19972013D+00, LiH - 3 1.33298774D+00, 1.47020639D+00, 1.86212306D+00, 2.04549894D+00, LiH - 4 2.27064072D+00, 2.51152540D+00, 2.77205055D+00, 2.97613217D+00, LiH - 5 3.17899963D+00, 3.32903177D+00, 3.48592458D+00, 3.82881480D+00, LiH - 6 4.03709343D+00, 4.26621355D+00, 4.73799142D+00, 4.97211344D+00, LiH - 7 5.20735691D+00, 5.44710252D+00, 5.67007688D+00, 6.07066996D+00, LiH - 8 6.32188037D+00, 6.57850565D+00, 6.80268105D+00, 7.01381358D+00, LiH - 9 7.36559132D+00, 7.67081494D+00, 7.76076657D+00, 7.81973138D+00, LiH - A 11*0.0D+00/ LiH - DATA TQ_BeH/ 40422 - 1 1.000000000000, 1.025825118198, 1.066150085047, 1.166924999251, BeH - 2 1.292450034910, 1.433324896396, 1.639724857748, 1.857950079602, BeH - 3 2.101175189873, 2.362400159004, 2.531750103629, 2.685725289858, BeH - 4 2.924125003956, 3.079225071973, 3.215974980940, 3.330625047433, BeH - 5 3.509550130035, 3.689924612863, 3.757424721776, 3.833425307534, BeH - 6 3.968299890894, 4.114174918637, 4.214800129533, 4.326825192713, BeH - 7 4.443999850985, 4.551499944619, 4.837724662171, 5.193899883283, BeH - 8 5.492150233937, 5.829674986174, 5.932374912931, 6.000000000000, BeH - 9 15*0.0D+00/ BeH - DATA Q_BeH/ 40422 - 1 6.51544459D-02, 7.62765116D-02, 9.55810321D-02, 1.53019135D-01, BeH - 2 2.38848179D-01, 3.48070873D-01, 5.23986886D-01, 7.22827216D-01, BeH - 3 9.53642837D-01, 1.20787080D+00, 1.37500999D+00, 1.52914984D+00, BeH - 4 1.78192464D+00, 1.96737251D+00, 2.15121054D+00, 2.32182645D+00, BeH - 5 2.62027437D+00, 2.97174163D+00, 3.12192497D+00, 3.30554330D+00, BeH - 6 3.66654331D+00, 4.08914067D+00, 4.38510607D+00, 4.70796534D+00, BeH - 7 5.03139133D+00, 5.31243121D+00, 5.98896582D+00, 6.69902072D+00, BeH - 8 7.18415785D+00, 7.63991106D+00, 7.76511257D+00, 7.84507263D+00, BeH - 9 15*0.0D+00/ BeH - DATA TQ_BH/ 40422 - 1 1.000000000000, 1.027150141070, 1.069625174036, 1.174025169028, BH - 2 1.304274799637, 1.445225185406, 1.648200042184, 1.863275055045, BH - 3 2.112675156964, 2.379675055616, 2.557474899847, 2.727399971703, BH - 4 3.006099925581, 3.116125013111, 3.234574716208, 3.459675091709, BH - 5 3.648824807058, 3.777550160559, 3.896325232077, 4.042624553703, BH - 6 4.155774896469, 4.279924751118, 4.539924993986, 4.765900189189, BH - 7 5.346025101677, 5.596225064950, 5.799425067712, 5.923899953222, BH - 8 6.000000000000, 18*0.0D+00/ BH - DATA Q_BH/ 40422 - 1 4.15504501D-02, 5.05662129D-02, 6.69399420D-02, 1.18345460D-01, BH - 2 2.00671250D-01, 3.05370893D-01, 4.74095211D-01, 6.67212071D-01, BH - 3 9.01999156D-01, 1.16082379D+00, 1.33588411D+00, 1.50550422D+00, BH - 4 1.80229702D+00, 1.93414966D+00, 2.08993480D+00, 2.43136313D+00, BH - 5 2.77093497D+00, 3.03732641D+00, 3.30950223D+00, 3.66650659D+00, BH - 6 3.94681478D+00, 4.24984884D+00, 4.84510594D+00, 5.29691493D+00, BH - 7 6.18962809D+00, 6.49781029D+00, 6.72997451D+00, 6.86678512D+00, BH - 8 6.94891100D+00, 18*0.0D+00/ BH - DATA TQ_CH/ 40422 - 1 1.000000000000, 1.173400153049, 1.352299968787, 1.501275029849, CH - 2 1.645824998336, 1.889099838928, 2.089299991354, 2.339149982452, CH - 3 2.590700042421, 2.755125098355, 2.914250076732, 3.257199743645, CH - 4 3.412325335072, 3.589975154366, 3.726075198994, 3.831650279674, CH - 5 3.943250001997, 4.090675046569, 4.166849658089, 4.246025127661, CH - 6 4.353949734018, 4.456725299918, 4.652200103761, 4.824849816870, CH - 7 4.993625104189, 5.239499840183, 5.366225027662, 5.501924682728, CH - 8 5.675225153896, 5.824449898742, 5.931275091934, 5.973149977475, CH - 9 6.000000000000, 14*0.0D+00/ CH - DATA Q_CH/ 40422 - 1 1.07938797D+00, 1.08220703D+00, 1.09814903D+00, 1.13262998D+00, CH - 2 1.18892732D+00, 1.32908283D+00, 1.47621589D+00, 1.68573211D+00, CH - 3 1.91467341D+00, 2.07086946D+00, 2.22814186D+00, 2.62299670D+00, CH - 4 2.84972340D+00, 3.15978821D+00, 3.43548588D+00, 3.67297643D+00, CH - 5 3.94482883D+00, 4.32242285D+00, 4.51712015D+00, 4.71419656D+00, CH - 6 4.97008915D+00, 5.19879308D+00, 5.60046806D+00, 5.93381537D+00, CH - 7 6.25044871D+00, 6.69183963D+00, 6.90412671D+00, 7.11716801D+00, CH - 8 7.36796149D+00, 7.56704273D+00, 7.70161935D+00, 7.75283327D+00, CH - 9 7.78525985D+00, 14*0.0D+00/ CH - DATA TQ_NH/ 40422 - 1 1.000000000000, 1.033799806966, 1.087400090412, 1.214300128751, NH - 2 1.380375111127, 1.509025202161, 1.743574862759, 1.992774839548, NH - 3 2.241100014623, 2.498825179425, 2.671974741775, 2.839074965766, NH - 4 2.986900054716, 3.147225086403, 3.354399634102, 3.484274782530, NH - 5 3.607550068234, 3.752924668295, 3.854724597894, 3.935850297345, NH - 6 4.013149953365, 4.175000195062, 4.251399766906, 4.330024930191, NH - 7 4.435325362458, 4.536550177429, 4.724025182026, 4.894600380645, NH - 8 5.062025072611, 5.328575163963, 5.621500211944, 5.859399751340, NH - 9 5.944749734512, 6.000000000000, 13*0.0D+00/ NH - DATA Q_NH/ 40422 - 1 4.88794663D-01, 4.93630140D-01, 5.04157775D-01, 5.45651989D-01, NH - 2 6.34708210D-01, 7.23604309D-01, 9.11981718D-01, 1.13383714D+00, NH - 3 1.36718143D+00, 1.61664972D+00, 1.78687411D+00, 1.95316843D+00, NH - 4 2.10444689D+00, 2.27995836D+00, 2.53929105D+00, 2.72699055D+00, NH - 5 2.92681652D+00, 3.19656177D+00, 3.41368164D+00, 3.60544416D+00, NH - 6 3.80196216D+00, 4.23673832D+00, 4.44146358D+00, 4.64537179D+00, NH - 7 4.90285077D+00, 5.13135394D+00, 5.50891002D+00, 5.81281886D+00, NH - 8 6.08565145D+00, 6.48022093D+00, 6.86604427D+00, 7.15063712D+00, NH - 9 7.24805355D+00, 7.31005542D+00, 13*0.0D+00/ NH - DATA TQ_OH/ 40422 - 1 1.000000000000, 1.208724996808, 1.465825166175, 1.565150042784, OH - 2 1.671150102995, 1.836800071062, 2.110099698252, 2.339625084024, OH - 3 2.588449818391, 2.767174973546, 2.925825053371, 3.178374943951, OH - 4 3.375624906686, 3.613674991653, 3.709400132708, 3.799074992512, OH - 5 3.930750188759, 4.051949854192, 4.144775406157, 4.237250141562, OH - 6 4.389225186177, 4.517274956027, 4.676924870557, 4.783900024867, OH - 7 4.894600380645, 5.003049700843, 5.185600313879, 5.447500242678, OH - 8 5.746200145710, 5.902425151557, 5.961849728222, 6.000000000000, OH - 9 15*0.0D+00/ OH - DATA Q_OH/ 40422 - 1 1.07919813D+00, 1.08016888D+00, 1.09772270D+00, 1.11783602D+00, OH - 2 1.15088024D+00, 1.22645146D+00, 1.40318914D+00, 1.58582710D+00, OH - 3 1.80512358D+00, 1.97134077D+00, 2.12384152D+00, 2.38508416D+00, OH - 4 2.62282127D+00, 2.96847032D+00, 3.12793307D+00, 3.28942608D+00, OH - 5 3.55126392D+00, 3.81864826D+00, 4.03532200D+00, 4.25583594D+00, OH - 6 4.62463334D+00, 4.94598910D+00, 5.35557988D+00, 5.62311555D+00, OH - 7 5.88446380D+00, 6.12128175D+00, 6.47647742D+00, 6.90630461D+00, OH - 8 7.31667094D+00, 7.50907137D+00, 7.57939525D+00, 7.62384258D+00, OH - 9 15*0.0D+00/ OH - DATA TQ_HF/ 40422 - 1 1.000000000000, 1.037124879301, 1.098174875079, 1.247649936558, HF - 2 1.375450017278, 1.537099879224, 1.732850090232, 1.967575202280, HF - 3 2.254725072319, 2.621975301731, 2.794599978907, 2.961699759104, HF - 4 3.113550018859, 3.274699675067, 3.506474875632, 3.698850010909, HF - 5 3.887324831845, 4.018625180801, 4.111274935872, 4.206400224865, HF - 6 4.288800148041, 4.390675241300, 4.467099811312, 4.549175028768, HF - 7 4.677999877295, 4.813799784802, 4.946299982179, 5.080850107457, HF - 8 5.403549972397, 5.727100048457, 5.894925428607, 5.958850239584, HF - 9 6.000000000000, 14*0.0D+00/ HF - DATA Q_HF/ 40422 - 1 3.50501696D-03, 5.67609349D-03, 1.14923002D-02, 4.38057874D-02, HF - 2 9.73393641D-02, 1.95355050D-01, 3.42947169D-01, 5.43552461D-01, HF - 3 8.08252497D-01, 1.16254050D+00, 1.33248554D+00, 1.49915626D+00, HF - 4 1.65562132D+00, 1.83462494D+00, 2.13340810D+00, 2.42863038D+00, HF - 5 2.76556254D+00, 3.03279775D+00, 3.23572290D+00, 3.45130081D+00, HF - 6 3.64166044D+00, 3.88383408D+00, 4.07349162D+00, 4.28546504D+00, HF - 7 4.62747240D+00, 4.98161243D+00, 5.30628797D+00, 5.60983624D+00, HF - 8 6.23325956D+00, 6.73465015D+00, 6.95944244D+00, 7.04040091D+00, HF - 9 7.09136540D+00, 14*0.0D+00/ HF - DATA TQ_NaH/ 40422 - 1 1.000000000000, 1.023825063940, 1.060899972876, 1.156125017134, NaH - 2 1.411099873437, 1.751600038514, 2.141650069651, 2.391300126859, NaH - 3 2.535374932932, 2.764875330776, 2.897899970035, 3.037750332450, NaH - 4 3.263875102620, 3.480699690231, 3.591824853882, 3.766800032324, NaH - 5 3.915499881774, 4.030624872391, 4.199649865097, 4.329949932923, NaH - 6 4.502524592244, 4.664600024220, 4.969725197225, 5.126349761523, NaH - 7 5.291499699219, 5.582425441726, 5.848250010250, 5.940024586445, NaH - 8 6.000000000000, 18*0.0D+00/ NaH - DATA Q_NaH/ 40422 - 1 2.61321662D-01, 2.79431279D-01, 3.08263122D-01, 3.85466601D-01, NaH - 2 6.08392080D-01, 9.27616764D-01, 1.30774365D+00, 1.55574095D+00, NaH - 3 1.70280181D+00, 1.95759800D+00, 2.12556107D+00, 2.32256219D+00, NaH - 4 2.68787450D+00, 3.09717137D+00, 3.33406854D+00, 3.74163115D+00, NaH - 5 4.11326746D+00, 4.41614720D+00, 4.87217471D+00, 5.21146250D+00, NaH - 6 5.61900821D+00, 5.95138759D+00, 6.46483605D+00, 6.68698117D+00, NaH - 7 6.90087708D+00, 7.24415850D+00, 7.53543715D+00, 7.63298415D+00, NaH - 8 7.69612841D+00, 18*0.0D+00/ NaH - DATA TQ_MgH/ 40422 - 1 1.000000000000, 1.024600090334, 1.062900016751, 1.161449881240, MgH - 2 1.425700063803, 1.786699878423, 2.213899912582, 2.355674681071, MgH - 3 2.502649622747, 2.640400275037, 2.868875070716, 3.000974836940, MgH - 4 3.143125051267, 3.317425083550, 3.421799788304, 3.514450215621, MgH - 5 3.653799941257, 3.939974606728, 4.089975159591, 4.208000376189, MgH - 6 4.314374678332, 4.409974858808, 4.635625119687, 4.796599809618, MgH - 7 4.955700090261, 5.232600046992, 5.530099741504, 5.836049855758, MgH - 8 5.935200375597, 6.000000000000, 17*0.0D+00/ MgH - DATA Q_MgH/ 40422 - 1 5.08273203D-01, 5.25741345D-01, 5.53802531D-01, 6.30137675D-01, MgH - 2 8.55556570D-01, 1.19105186D+00, 1.60660154D+00, 1.74679029D+00, MgH - 3 1.89347781D+00, 2.03432602D+00, 2.28845983D+00, 2.45568128D+00, MgH - 4 2.65689910D+00, 2.93623191D+00, 3.12265831D+00, 3.30305055D+00, MgH - 5 3.60670749D+00, 4.33711051D+00, 4.74461442D+00, 5.05614928D+00, MgH - 6 5.32051602D+00, 5.54230488D+00, 6.01259082D+00, 6.31381354D+00, MgH - 7 6.59066133D+00, 7.02740942D+00, 7.43737626D+00, 7.80998436D+00, MgH - 8 7.92326462D+00, 7.99582185D+00, 17*0.0D+00/ MgH - DATA TQ_AlH/ 40422 - 1 1.000000000000, 1.024700093739, 1.063150021477, 1.162174901095, AlH - 2 1.424750174919, 1.763499840082, 2.204849943981, 2.402350112069, AlH - 3 2.572800186176, 2.847149892497, 3.019975447026, 3.192525104130, AlH - 4 3.345150265338, 3.461324819234, 3.580324996310, 3.681375064910, AlH - 5 3.787325354642, 3.930400251560, 4.006599841036, 4.086474796391, AlH - 6 4.188049916581, 4.277525157242, 4.480299620016, 4.635650115615, AlH - 7 4.792924631644, 5.143550160128, 5.493550125855, 5.785324917908, AlH - 8 5.916649678051, 6.000000000000, 17*0.0D+00/ AlH - DATA Q_AlH/ 40422 - 1 1.79398302D-01, 1.96125505D-01, 2.23156241D-01, 2.97480046D-01, AlH - 2 5.17470284D-01, 8.29169723D-01, 1.25654030D+00, 1.45159173D+00, AlH - 3 1.62184739D+00, 1.91204704D+00, 2.12117837D+00, 2.36064154D+00, AlH - 4 2.60024303D+00, 2.80045005D+00, 3.02275436D+00, 3.22705549D+00, AlH - 5 3.45652241D+00, 3.77983022D+00, 3.95004436D+00, 4.12193867D+00, AlH - 6 4.32742438D+00, 4.49530056D+00, 4.83492309D+00, 5.06573817D+00, AlH - 7 5.28152430D+00, 5.71873427D+00, 6.11479811D+00, 6.42657377D+00, AlH - 8 6.56355142D+00, 6.64973148D+00, 17*0.0D+00/ AlH - DATA TQ_SiH/ 40422 - 1 1.000000000000, 1.035049830080, 1.089700157215, 1.226274922073, SiH - 2 1.376400037083, 1.529625221137, 1.728699996521, 1.972124852152, SiH - 3 2.209975059077, 2.470025247938, 2.686200213277, 2.985149685851, SiH - 4 3.111024874541, 3.235899845266, 3.515550239349, 3.618850076618, SiH - 5 3.811800118293, 3.932874959875, 4.086999707121, 4.231174787554, SiH - 6 4.471250064145, 4.601875069066, 4.771750152870, 4.941349866798, SiH - 7 5.067175053447, 5.199674865453, 5.341049967058, 5.477175021575, SiH - 8 5.838299785989, 5.935400342463, 6.000000000000, 16*0.0D+00/ SiH - DATA Q_SiH/ 40422 - 1 1.08936696D+00, 1.09330412D+00, 1.10151722D+00, 1.13512154D+00, SiH - 2 1.19528492D+00, 1.27960704D+00, 1.41632243D+00, 1.61247585D+00, SiH - 3 1.82352756D+00, 2.06729080D+00, 2.27746301D+00, 2.59565620D+00, SiH - 4 2.75033271D+00, 2.92042686D+00, 3.36566858D+00, 3.55365574D+00, SiH - 5 3.94845161D+00, 4.23070381D+00, 4.61500758D+00, 4.97471134D+00, SiH - 6 5.54634292D+00, 5.84671565D+00, 6.22947751D+00, 6.59677457D+00, SiH - 7 6.85309645D+00, 7.10384502D+00, 7.34847630D+00, 7.56307794D+00, SiH - 8 8.05511973D+00, 8.17361479D+00, 8.25015195D+00, 16*0.0D+00/ SiH - DATA TQ_PH/ 40422 - 1 1.000000000000, 1.026125123376, 1.066800101211, 1.170100070462, PH - 2 1.304199798613, 1.454599912580, 1.643149946573, 1.846049827844, PH - 3 2.088999928006, 2.339250003836, 2.533425115661, 2.715875016334, PH - 4 2.859124797568, 3.006299891939, 3.253099709690, 3.541749659325, PH - 5 3.763249957841, 3.862950123204, 3.965325105991, 4.107024963398, PH - 6 4.179150124977, 4.254400000767, 4.353549801846, 4.448200101606, PH - 7 4.621900291001, 4.802749827573, 4.981774928336, 5.244724927171, PH - 8 5.555850158025, 5.844725212621, 5.938649804396, 6.000000000000, PH - 9 15*0.0D+00/ PH - DATA Q_PH/ 40422 - 1 5.80983186D-01, 5.95221598D-01, 6.19029320D-01, 6.87066997D-01, PH - 2 7.87539478D-01, 9.11403333D-01, 1.07775658D+00, 1.26563661D+00, PH - 3 1.49797968D+00, 1.74230296D+00, 1.93407078D+00, 2.11622595D+00, PH - 4 2.26334670D+00, 2.42433083D+00, 2.73601721D+00, 3.19771185D+00, PH - 5 3.64571364D+00, 3.87896657D+00, 4.13766356D+00, 4.51200454D+00, PH - 6 4.70042923D+00, 4.88998942D+00, 5.12446102D+00, 5.33037401D+00, PH - 7 5.66759416D+00, 5.97942185D+00, 6.26428774D+00, 6.65023591D+00, PH - 8 7.05978543D+00, 7.40265162D+00, 7.50846383D+00, 7.57641934D+00, PH - 9 15*0.0D+00/ PH - DATA TQ_HS/ 40422 - 1 1.000000000000, 1.033824807423, 1.087525092817, 1.228049958588, HS - 2 1.367299827334, 1.507150157465, 1.734825133690, 1.935974975560, HS - 3 2.165424874516, 2.378999908238, 2.587324640122, 2.770550382910, HS - 4 3.188299858056, 3.561450165949, 3.669900039162, 3.801924863778, HS - 5 3.887399818667, 3.978924732679, 4.131249916780, 4.201500127916, HS - 6 4.280549857890, 4.374150132554, 4.465475085298, 4.671199882467, HS - 7 4.890300293536, 5.167899627539, 5.518425129391, 5.762324850184, HS - 8 5.909824886867, 6.000000000000, 17*0.0D+00/ HS - DATA Q_HS/ 40422 - 1 7.81525218D-01, 7.83186883D-01, 7.87090169D-01, 8.07782802D-01, HS - 2 8.47856092D-01, 9.09066425D-01, 1.04702682D+00, 1.19795795D+00, HS - 3 1.39178181D+00, 1.58541585D+00, 1.78203160D+00, 1.95985177D+00, HS - 4 2.41443559D+00, 2.96018615D+00, 3.15072639D+00, 3.40714695D+00, HS - 5 3.59077424D+00, 3.80303624D+00, 4.17624215D+00, 4.34693911D+00, HS - 6 4.53205276D+00, 4.73866987D+00, 4.92652158D+00, 5.30687383D+00, HS - 7 5.66319206D+00, 6.06177529D+00, 6.50201563D+00, 6.78040320D+00, HS - 8 6.94160972D+00, 7.03824205D+00, 17*0.0D+00/ HS - DATA TQ_HCl/ 40422 - 1 1.000000000000, 1.024175075860, 1.061949996707, 1.155275154985, HCl - 2 1.281275012396, 1.419900077318, 1.619924888617, 1.825824836663, HCl - 3 2.161750233638, 2.504650032127, 2.683300052519, 2.839325020297, HCl - 4 3.091799860420, 3.259000010167, 3.414575044111, 3.628299748346, HCl - 5 3.745399964299, 3.866250050744, 4.026549955528, 4.096974930833, HCl - 6 4.168549776897, 4.266250138743, 4.326875203363, 4.382224749135, HCl - 7 4.433650126272, 4.513099938580, 4.577475321624, 4.647400042280, HCl - 8 4.717249762713, 4.806700019631, 4.897325061972, 5.082125385609, HCl - 9 5.455350002667, 5.699024965827, 5.880400037135, 5.953375193794, HCl - A 6.000000000000, 10*0.0D+00/ HCl - DATA Q_HCl/ 40422 - 1 6.04745499D-02, 7.04340892D-02, 8.77296973D-02, 1.38698740D-01, HCl - 2 2.22303916D-01, 3.27841963D-01, 4.96214625D-01, 6.82056353D-01, HCl - 3 1.00051782D+00, 1.33571449D+00, 1.51263055D+00, 1.66893641D+00, HCl - 4 1.93647637D+00, 2.13759473D+00, 2.35024942D+00, 2.68665751D+00, HCl - 5 2.89348660D+00, 3.12584308D+00, 3.46849120D+00, 3.63127864D+00, HCl - 6 3.80489224D+00, 4.06368101D+00, 4.24542788D+00, 4.42976822D+00, HCl - 7 4.61627882D+00, 4.92472298D+00, 5.18175855D+00, 5.45764293D+00, HCl - 8 5.72325778D+00, 6.04376626D+00, 6.34408712D+00, 6.88254792D+00, HCl - 9 7.71511152D+00, 8.12456142D+00, 8.38458628D+00, 8.48139685D+00, HCl - A 8.54134678D+00, 10*0.0D+00/ HCl - DATA TQ_KH/ 40422 - 1 1.000000000000, 1.058424917560, 1.149325082136, 1.390524870935, KH - 2 1.691925101230, 2.029324844424, 2.207750422239, 2.375000007897, KH - 3 2.594750220414, 2.806849994726, 3.189399667687, 3.305250265420, KH - 4 3.442075039304, 3.532250216476, 3.629800078074, 3.769200289952, KH - 5 3.844300117229, 3.922574676162, 4.022675028439, 4.112150127045, KH - 6 4.299275044639, 4.483174974715, 4.668299714364, 4.864399872009, KH - 7 5.076425112137, 5.446975122773, 5.775824791290, 6.000000000000, KH - 8 19*0.0D+00/ KH - DATA Q_KH/ 40422 - 1 6.86822243D-01, 7.36090780D-01, 8.15068903D-01, 1.03470546D+00, KH - 2 1.32185790D+00, 1.65198334D+00, 1.82872723D+00, 1.99648056D+00, KH - 3 2.22880478D+00, 2.48472078D+00, 3.06425641D+00, 3.27133158D+00, KH - 4 3.53760119D+00, 3.72847620D+00, 3.94855797D+00, 4.27498632D+00, KH - 5 4.44768303D+00, 4.61993611D+00, 4.82502454D+00, 4.99280524D+00, KH - 6 5.30043643D+00, 5.55954602D+00, 5.79370273D+00, 6.02481808D+00, KH - 7 6.26268701D+00, 6.65969674D+00, 7.00008438D+00, 7.22855583D+00, KH - 8 19*0.0D+00/ KH - DATA TQ_CaH/ 40422 - 1 1.000000000000, 1.024600090334, 1.062900016751, 1.161224875078, CaH - 2 1.418175025408, 1.735350145567, 2.193549951582, 2.349050179280, CaH - 3 2.496800255657, 2.844975249949, 3.001774703147, 3.166224743194, CaH - 4 3.310000409143, 3.459500122024, 3.565449663294, 3.690899792355, CaH - 5 3.775874811595, 3.892274971433, 4.088699882703, 4.169399959875, CaH - 6 4.259750163794, 4.365649902864, 4.470550185306, 4.689324705591, CaH - 7 4.904749773213, 5.136749929839, 5.476850076902, 5.739649817611, CaH - 8 5.896825155262, 5.959900063505, 6.000000000000, 16*0.0D+00/ CaH - DATA Q_CaH/ 40422 - 1 6.07112027D-01, 6.26607170D-01, 6.57547675D-01, 7.39831451D-01, CaH - 2 9.68968614D-01, 1.26850432D+00, 1.71609544D+00, 1.87002327D+00, CaH - 3 2.01788354D+00, 2.39804530D+00, 2.60059188D+00, 2.84014415D+00, CaH - 4 3.07198530D+00, 3.33493608D+00, 3.53750075D+00, 3.80379836D+00, CaH - 5 4.00710385D+00, 4.31980712D+00, 4.90508412D+00, 5.14636082D+00, CaH - 6 5.40629637D+00, 5.69199383D+00, 5.95299865D+00, 6.43318241D+00, CaH - 7 6.83919275D+00, 7.22011373D+00, 7.69696281D+00, 8.01868695D+00, CaH - 8 8.19843484D+00, 8.26862694D+00, 8.31276815D+00, 16*0.0D+00/ CaH - DATA TQ_TiH/ 40422 - 1 1.000000000000, 1.098574882803, 1.276300120171, 1.467100192320, TiH - 2 1.655875053184, 1.816375102377, 1.962775106907, 2.259750180244, TiH - 3 2.449149944258, 2.620675020303, 2.782575255160, 2.939274704990, TiH - 4 3.077575342405, 3.207300404949, 3.395800320101, 3.529799764301, TiH - 5 3.658325117187, 3.813424851027, 3.979549627810, 4.085499962177, TiH - 6 4.187749967688, 4.369000049181, 4.583575262773, 4.743825076276, TiH - 7 4.931600042584, 5.127924661237, 5.464550069624, 5.766525086305, TiH - 8 5.910299920246, 6.000000000000, 17*0.0D+00/ TiH - DATA Q_TiH/ 40422 - 1 1.14731427D+00, 1.15026516D+00, 1.16776275D+00, 1.21845907D+00, TiH - 2 1.31621745D+00, 1.44392411D+00, 1.59616167D+00, 1.98043085D+00, TiH - 3 2.24768070D+00, 2.49650481D+00, 2.74861761D+00, 3.02321479D+00, TiH - 4 3.29647073D+00, 3.57905185D+00, 4.03173583D+00, 4.38363952D+00, TiH - 5 4.74397821D+00, 5.19467377D+00, 5.66365980D+00, 5.94099684D+00, TiH - 6 6.18711273D+00, 6.56691169D+00, 6.93328916D+00, 7.16528187D+00, TiH - 7 7.40979337D+00, 7.64618481D+00, 8.02434700D+00, 8.34596979D+00, TiH - 8 8.49552678D+00, 8.58802236D+00, 17*0.0D+00/ TiH - DATA TQ_CrH/ 40422 - 1 1.000000000000, 1.023975069049, 1.061324982522, 1.157399810356, CrH - 2 1.414874947605, 1.787574900679, 2.241350065711, 2.405424813012, CrH - 3 2.568224993469, 2.892249981093, 3.021300247353, 3.165724827100, CrH - 4 3.283325138671, 3.404699792102, 3.490949970251, 3.581850328826, CrH - 5 3.666999633919, 3.737325136908, 3.801174989984, 3.980424639070, CrH - 6 4.066274840722, 4.155924928910, 4.262999909653, 4.371025095009, CrH - 7 4.604324647995, 4.944574777741, 5.312075064027, 5.588324797528, CrH - 8 5.820074720758, 5.930475222118, 6.000000000000, 16*0.0D+00/ CrH - DATA Q_CrH/ 40422 - 1 9.65476407D-01, 9.81944940D-01, 1.00850396D+00, 1.08112817D+00, CrH - 2 1.29732439D+00, 1.64141098D+00, 2.08222760D+00, 2.24449578D+00, CrH - 3 2.40723461D+00, 2.75539777D+00, 2.91536760D+00, 3.11525601D+00, CrH - 4 3.29558662D+00, 3.49971954D+00, 3.65864010D+00, 3.84380616D+00, CrH - 5 4.03937278D+00, 4.21929709D+00, 4.39594822D+00, 4.92788635D+00, CrH - 6 5.18161479D+00, 5.43521982D+00, 5.71785997D+00, 5.97897398D+00, CrH - 7 6.46652920D+00, 7.03303336D+00, 7.52374307D+00, 7.84654758D+00, CrH - 8 8.10055589D+00, 8.21812710D+00, 8.29133293D+00, 16*0.0D+00/ CrH - DATA TQ_MnH/ 40422 - 1 1.000000000000, 1.024475086077, 1.062625011553, 1.160749862069, MnH - 2 1.419675070548, 1.748674967951, 2.188774780509, 2.377149640534, MnH - 3 2.555325244928, 2.817325088285, 2.929300148217, 3.045525000236, MnH - 4 3.372125330642, 3.475950224833, 3.633524910764, 3.719150072661, MnH - 5 3.809650333407, 3.965100146739, 4.129124938013, 4.235399743326, MnH - 6 4.339049940725, 4.533900032069, 4.678149909456, 4.843049851992, MnH - 7 5.016974999157, 5.194374805594, 5.527475159697, 5.811525166774, MnH - 8 5.926599920822, 6.000000000000, 17*0.0D+00/ MnH - DATA Q_MnH/ 40422 - 1 1.05941964D+00, 1.07698083D+00, 1.10518568D+00, 1.18171165D+00, MnH - 2 1.40321603D+00, 1.70840262D+00, 2.13572464D+00, 2.32198235D+00, MnH - 3 2.50031490D+00, 2.77900358D+00, 2.91204687D+00, 3.06313324D+00, MnH - 4 3.56846690D+00, 3.75588718D+00, 4.07231926D+00, 4.26402456D+00, MnH - 5 4.48092462D+00, 4.87108796D+00, 5.27274218D+00, 5.51349055D+00, MnH - 6 5.72933706D+00, 6.08529380D+00, 6.31403753D+00, 6.54949322D+00, MnH - 7 6.77664222D+00, 6.99259649D+00, 7.36983171D+00, 7.67357427D+00, MnH - 8 7.79376156D+00, 7.86980679D+00, 17*0.0D+00/ MnH - DATA TQ_FeH/ 40422 - 1 1.000000000000, 1.035999852615, 1.093150108697, 1.247974948210, FeH - 2 1.408574809859, 1.572750170524, 1.705049928246, 1.884050220092, FeH - 3 2.032025164706, 2.282450258494, 2.493150197888, 2.716474916746, FeH - 4 2.963924933352, 3.148674834276, 3.336349817608, 3.499600057395, FeH - 5 3.705124954277, 3.865099806026, 3.980299613551, 4.100950232633, FeH - 6 4.257149766821, 4.416999638370, 4.610324732965, 4.795100069994, FeH - 7 5.043399742631, 5.277500161473, 5.459600118209, 5.627549579284, FeH - 8 6.000000000000, 18*0.0D+00/ FeH - DATA Q_FeH/ 40422 - 1 1.00225149D+00, 1.00351122D+00, 1.00661513D+00, 1.02547414D+00, FeH - 2 1.06779042D+00, 1.13826668D+00, 1.21456836D+00, 1.34641029D+00, FeH - 3 1.48293141D+00, 1.77176446D+00, 2.06441300D+00, 2.42144255D+00, FeH - 4 2.88564987D+00, 3.29081727D+00, 3.75127430D+00, 4.17904697D+00, FeH - 5 4.73981906D+00, 5.18636520D+00, 5.50399872D+00, 5.82256776D+00, FeH - 6 6.20093069D+00, 6.54052684D+00, 6.88686714D+00, 7.15993211D+00, FeH - 7 7.46145049D+00, 7.70941033D+00, 7.89473373D+00, 8.06491817D+00, FeH - 8 8.44288964D+00, 18*0.0D+00/ FeH - DATA TQ_CoH/ 40422 - 1 1.000000000000, 1.025300109135, 1.064725051250, 1.165749983649, CoH - 2 1.295375100533, 1.441125075404, 1.796475107487, 2.235099695847, CoH - 3 2.400724762438, 2.561300201756, 2.838399818533, 2.951075043184, CoH - 4 3.078925121142, 3.256224902490, 3.488500006859, 3.630325067392, CoH - 5 3.760450147413, 3.863774986995, 3.965550065243, 4.115674916512, CoH - 6 4.268550153085, 4.413475220340, 4.570499792728, 4.768725178565, CoH - 7 4.917899642202, 5.075549929143, 5.255425048516, 5.426050008343, CoH - 8 5.798549876927, 5.920150061166, 6.000000000000, 16*0.0D+00/ CoH - DATA Q_CoH/ 40422 - 1 1.44199915D-01, 1.60027051D-01, 1.85934026D-01, 2.58122763D-01, CoH - 2 3.60074864D-01, 4.83566637D-01, 8.08336210D-01, 1.23223860D+00, CoH - 3 1.39556032D+00, 1.55581909D+00, 1.84982627D+00, 1.98352606D+00, CoH - 4 2.14942745D+00, 2.40600198D+00, 2.78512526D+00, 3.03733994D+00, CoH - 5 3.28168158D+00, 3.48480859D+00, 3.69218005D+00, 4.00507039D+00, CoH - 6 4.31896167D+00, 4.60269625D+00, 4.89467744D+00, 5.24670719D+00, CoH - 7 5.50002795D+00, 5.75379555D+00, 6.02295029D+00, 6.25833815D+00, CoH - 8 6.71825213D+00, 6.85684591D+00, 6.94569163D+00, 16*0.0D+00/ CoH - DATA TQ_NiH/ 40422 - 1 1.000000000000, 1.088075109101, 1.255675130998, 1.400525104976, NiH - 2 1.535674867259, 1.859650126774, 2.007724750495, 2.169649986708, NiH - 3 2.296274868995, 2.416024776334, 2.616225022516, 2.818449964134, NiH - 4 3.032875208493, 3.306275088416, 3.478524789400, 3.634475104545, NiH - 5 3.738000091377, 3.841299925608, 3.982675033712, 4.138174951554, NiH - 6 4.305600202241, 4.478149859577, 4.595900107861, 4.726225177428, NiH - 7 4.855599672676, 4.978449805628, 5.254500008455, 5.528574973560, NiH - 8 5.834700076507, 5.934875382924, 6.000000000000, 16*0.0D+00/ NiH - DATA Q_NiH/ 40422 - 1 1.30190763D+00, 1.30394080D+00, 1.31702051D+00, 1.34564328D+00, NiH - 2 1.39116143D+00, 1.57032321D+00, 1.67779449D+00, 1.80800800D+00, NiH - 3 1.91721615D+00, 2.02652719D+00, 2.22795249D+00, 2.46649735D+00, NiH - 4 2.76604363D+00, 3.21378458D+00, 3.52865219D+00, 3.83715457D+00, NiH - 5 4.05820090D+00, 4.29264132D+00, 4.62569854D+00, 4.98224199D+00, NiH - 6 5.33138741D+00, 5.65084035D+00, 5.85071737D+00, 6.06036033D+00, NiH - 7 6.25990663D+00, 6.44276685D+00, 6.82929876D+00, 7.17846444D+00, NiH - 8 7.53483766D+00, 7.64583726D+00, 7.71687601D+00, 16*0.0D+00/ NiH - DATA TQ_CuH/ 40422 - 1 1.000000000000, 1.024300080117, 1.062100000111, 1.158974822099, CuH - 2 1.281849917784, 1.416374980287, 1.635350183541, 1.835650064561, CuH - 3 2.072225159993, 2.324374925179, 2.474725310965, 2.624600065819, CuH - 4 2.757924775688, 2.993125207350, 3.159699882928, 3.313299883899, CuH - 5 3.445374764066, 3.575549922312, 3.668249708028, 3.764825294144, CuH - 6 3.840825005602, 3.909924856966, 3.976725100670, 4.082800404645, CuH - 7 4.166699682833, 4.232850023475, 4.298724918947, 4.391525094716, CuH - 8 4.472324878075, 4.600250357614, 4.739249899619, 4.931550051357, CuH - 9 5.193699915995, 5.467699789820, 5.821424995221, 5.929000088544, CuH - A 6.000000000000, 10*0.0D+00/ CuH - DATA Q_CuH/ 40422 - 1 1.21379011D-01, 1.35539068D-01, 1.58863403D-01, 2.24751546D-01, CuH - 2 3.18008111D-01, 4.28928011D-01, 6.22610477D-01, 8.08897907D-01, CuH - 3 1.03565691D+00, 1.28219091D+00, 1.43078969D+00, 1.58042998D+00, CuH - 4 1.71692946D+00, 1.97968101D+00, 2.19534105D+00, 2.42160376D+00, CuH - 5 2.63846334D+00, 2.87442220D+00, 3.05951132D+00, 3.27384242D+00, CuH - 6 3.46329996D+00, 3.65421489D+00, 3.85494077D+00, 4.19535370D+00, CuH - 7 4.46879954D+00, 4.67894972D+00, 4.87977803D+00, 5.14574237D+00, CuH - 8 5.36113776D+00, 5.67518238D+00, 5.98666443D+00, 6.37858736D+00, CuH - 9 6.84888201D+00, 7.26768429D+00, 7.72596538D+00, 7.85289065D+00, CuH - A 7.93441472D+00, 10*0.0D+00/ CuH - DATA TQ_ZnH/ 40422 - 1 1.000000000000, 1.025125106114, 1.064250042270, 1.164449959677, ZnH - 2 1.442800123233, 1.771275010587, 2.206525250338, 2.390650234184, ZnH - 3 2.566574918681, 2.836199830174, 2.946600038056, 3.067775073230, ZnH - 4 3.219550160531, 3.376899688815, 3.522275083284, 3.611675004395, ZnH - 5 3.708675250303, 3.791749679805, 3.894175289274, 4.018625180801, ZnH - 6 4.121175122894, 4.210649932387, 4.319224835612, 4.412175312827, ZnH - 7 4.542049607651, 4.668124676063, 4.981124784129, 5.293774814384, ZnH - 8 5.574624881077, 5.818125023575, 5.929550204523, 6.000000000000, ZnH - 9 15*0.0D+00/ ZnH - DATA Q_ZnH/ 40422 - 1 4.69145532D-01, 4.85783850D-01, 5.12777194D-01, 5.86981311D-01, ZnH - 2 8.19330727D-01, 1.12139348D+00, 1.54257424D+00, 1.72439182D+00, ZnH - 3 1.90052139D+00, 2.18947231D+00, 2.32289194D+00, 2.48424695D+00, ZnH - 4 2.71173368D+00, 2.98156700D+00, 3.26665759D+00, 3.45874192D+00, ZnH - 5 3.67652090D+00, 3.86526703D+00, 4.09562418D+00, 4.37325326D+00, ZnH - 6 4.60634953D+00, 4.81426871D+00, 5.06634081D+00, 5.27468187D+00, ZnH - 7 5.54546250D+00, 5.78277143D+00, 6.28068394D+00, 6.69270102D+00, ZnH - 8 7.02181052D+00, 7.28906965D+00, 7.40778618D+00, 7.48199553D+00, ZnH - 9 15*0.0D+00/ ZnH - DATA TQ_GaH/ 40422 - 1 1.000000000000, 1.023450051169, 1.059949951343, 1.153875180903, GaH - 2 1.404550186948, 1.773600069005, 2.231674914609, 2.399924619182, GaH - 3 2.564049747171, 2.879124919328, 3.009025015252, 3.151825012582, GaH - 4 3.291899647964, 3.437500006894, 3.557399905426, 3.699999807709, GaH - 5 3.766325111276, 3.830700076463, 4.009725178916, 4.087024702870, GaH - 6 4.172949751996, 4.272025126978, 4.368450146570, 4.581325205218, GaH - 7 4.754224955416, 4.929050110870, 5.218875034157, 5.576450125161, GaH - 8 5.844850240510, 5.938924758923, 6.000000000000, 16*0.0D+00/ GaH - DATA Q_GaH/ 40422 - 1 1.91461779D-01, 2.07682221D-01, 2.33777213D-01, 3.04989092D-01, GaH - 2 5.15429653D-01, 8.55752641D-01, 1.30054217D+00, 1.46693625D+00, GaH - 3 1.63111057D+00, 1.97013316D+00, 2.13112958D+00, 2.32857668D+00, GaH - 4 2.54447568D+00, 2.79291395D+00, 3.01917413D+00, 3.32797656D+00, GaH - 5 3.49185536D+00, 3.66349526D+00, 4.17761580D+00, 4.39843682D+00, GaH - 6 4.63256158D+00, 4.88312572D+00, 5.10632965D+00, 5.53887245D+00, GaH - 7 5.84723095D+00, 6.13247355D+00, 6.55858192D+00, 7.01901892D+00, GaH - 8 7.33068561D+00, 7.43517985D+00, 7.50200177D+00, 16*0.0D+00/ GaH - DATA TQ_GeH/ 40422 - 1 1.000000000000, 1.032924790976, 1.084175029979, 1.212750113110, GeH - 2 1.508950200226, 1.717075197721, 1.954574906748, 2.177274811879, GeH - 3 2.403874911143, 2.539550035587, 2.670100064677, 2.895925298728, GeH - 4 3.103224827227, 3.420050084463, 3.530824908238, 3.664475032394, GeH - 5 3.748675214196, 3.838574851213, 3.995750045192, 4.073400076967, GeH - 6 4.154274848526, 4.260775086811, 4.351500136015, 4.558200022127, GeH - 7 4.710324996325, 4.858774867077, 5.139525228057, 5.290024945760, GeH - 8 5.434650362034, 5.823600036064, 5.929700236153, 6.000000000000, GeH - 9 15*0.0D+00/ GeH - DATA Q_GeH/ 40422 - 1 1.09493042D+00, 1.09991684D+00, 1.10973775D+00, 1.14658749D+00, GeH - 2 1.29636557D+00, 1.44346048D+00, 1.63809815D+00, 1.83697301D+00, GeH - 3 2.04931169D+00, 2.17988648D+00, 2.30858059D+00, 2.54753717D+00, GeH - 4 2.80262186D+00, 3.28431172D+00, 3.48160475D+00, 3.74522025D+00, GeH - 5 3.92923057D+00, 4.14122792D+00, 4.53316954D+00, 4.72504968D+00, GeH - 6 4.91719503D+00, 5.15454034D+00, 5.34239745D+00, 5.73166315D+00, GeH - 7 5.99714360D+00, 6.24673915D+00, 6.69175382D+00, 6.91137253D+00, GeH - 8 7.10915544D+00, 7.58782671D+00, 7.70847611D+00, 7.78676059D+00, GeH - 9 15*0.0D+00/ GeH - DATA TQ_AsH/ 40422 - 1 1.000000000000, 1.027075139776, 1.069225163604, 1.177224811940, AsH - 2 1.318250128149, 1.476124918989, 1.862325172929, 2.321700073055, AsH - 3 2.498925162597, 2.673099779045, 2.825774972423, 2.976275169911, AsH - 4 3.092699793328, 3.216824835357, 3.382374731454, 3.585399976887, AsH - 5 3.727249998142, 3.879900097380, 4.037975303395, 4.254274972295, AsH - 6 4.421499816555, 4.672299695499, 4.844750211422, 5.151599943451, AsH - 7 5.321324983554, 5.498550245505, 5.818399976925, 5.928249930392, AsH - 8 6.000000000000, 18*0.0D+00/ AsH - DATA Q_AsH/ 40422 - 1 6.19510482D-01, 6.36389322D-01, 6.64092095D-01, 7.41647770D-01, AsH - 2 8.53577437D-01, 9.88775538D-01, 1.34509320D+00, 1.79146642D+00, AsH - 3 1.96672499D+00, 2.14055673D+00, 2.29690697D+00, 2.46077384D+00, AsH - 4 2.59874912D+00, 2.75957063D+00, 2.99766267D+00, 3.32437059D+00, AsH - 5 3.57275821D+00, 3.85753440D+00, 4.17168331D+00, 4.61984869D+00, AsH - 6 4.95771140D+00, 5.43035389D+00, 5.73898589D+00, 6.25991458D+00, AsH - 7 6.52410833D+00, 6.77850984D+00, 7.18940816D+00, 7.31951177D+00, AsH - 8 7.40220659D+00, 18*0.0D+00/ AsH - DATA TQ_SeH/ 40422 - 1 1.000000000000, 1.024050071603, 1.061674990466, 1.158924821151, SeH - 2 1.269724977808, 1.386949892371, 1.757175165675, 2.024249735906, SeH - 3 2.296374852510, 2.481224785139, 2.647724990853, 2.863100080113, SeH - 4 2.947900158028, 3.048349835083, 3.243100197815, 3.471450009168, SeH - 5 3.627724621950, 3.775099641095, 4.258799970710, 4.493325165349, SeH - 6 4.715175132430, 4.949474898729, 5.060625321611, 5.184925394183, SeH - 7 5.340400075905, 5.484324772915, 5.815324660984, 5.927199821767, SeH - 8 6.000000000000, 18*0.0D+00/ SeH - DATA Q_SeH/ 40422 - 1 1.08734245D+00, 1.08954990D+00, 1.09386928D+00, 1.11086381D+00, SeH - 2 1.14215450D+00, 1.18975172D+00, 1.42090820D+00, 1.63785836D+00, SeH - 3 1.88200431D+00, 2.05570737D+00, 2.21675815D+00, 2.44084997D+00, SeH - 4 2.53951184D+00, 2.66755687D+00, 2.95302479D+00, 3.33931491D+00, SeH - 5 3.62429316D+00, 3.90222025D+00, 4.84763475D+00, 5.31421857D+00, SeH - 6 5.75534128D+00, 6.21337325D+00, 6.42194789D+00, 6.64407907D+00, SeH - 7 6.90230131D+00, 7.12159694D+00, 7.56590786D+00, 7.70186314D+00, SeH - 8 7.78752278D+00, 18*0.0D+00/ SeH - DATA TQ_HBr/ 40422 - 1 1.000000000000, 1.027600150087, 1.070575196726, 1.180199839559, HBr - 2 1.318950141934, 1.477474949136, 1.691400093156, 1.918500032989, HBr - 3 2.179825269419, 2.463899916517, 2.633950017864, 2.788250262831, HBr - 4 3.036450148068, 3.201225071803, 3.360924840483, 3.599275225430, HBr - 5 3.718825004438, 3.840250102438, 3.921549827827, 4.010825100109, HBr - 6 4.079899952166, 4.151724981696, 4.248025354608, 4.307974981250, HBr - 7 4.364249885502, 4.416824667262, 4.497875362202, 4.563924772708, HBr - 8 4.633199832988, 4.701800196869, 4.788300248965, 4.876399763911, HBr - 9 5.063849769633, 5.247225355842, 5.447050139902, 5.725300352799, HBr - A 5.896350230428, 5.959425143160, 6.000000000000, 8*0.0D+00/ HBr - DATA Q_HBr/ 40422 - 1 1.05618807D-01, 1.20801580D-01, 1.46245969D-01, 2.19450161D-01, HBr - 2 3.24750571D-01, 4.56746084D-01, 6.47645826D-01, 8.60233965D-01, HBr - 3 1.11220605D+00, 1.39116338D+00, 1.55978095D+00, 1.71446127D+00, HBr - 4 1.97726119D+00, 2.17462475D+00, 2.39195753D+00, 2.76897002D+00, HBr - 5 2.98269851D+00, 3.21931322D+00, 3.39061785D+00, 3.59099703D+00, HBr - 6 3.75413235D+00, 3.93177901D+00, 4.19086926D+00, 4.37230057D+00, HBr - 7 4.56092029D+00, 4.75270546D+00, 5.06901154D+00, 5.33376450D+00, HBr - 8 5.60774018D+00, 5.86907462D+00, 6.17976874D+00, 6.47278817D+00, HBr - 9 7.01950310D+00, 7.46364559D+00, 7.86422822D+00, 8.31692758D+00, HBr - A 8.55399935D+00, 8.63583362D+00, 8.68716617D+00, 8*0.0D+00/ HBr - DATA TQ_RbH/ 40422 - 1 1.000000000000, 1.058599921436, 1.149750091641, 1.392024914824, RbH - 2 1.682724889593, 2.010000229624, 2.173149787979, 2.328825118962, RbH - 3 2.580124951315, 2.783300133053, 2.952250297475, 3.140000349659, RbH - 4 3.284949868354, 3.409774870403, 3.508599933336, 3.604774572964, RbH - 5 3.751624720973, 3.824249922812, 3.900699766837, 4.005799970586, RbH - 6 4.104074702588, 4.279324852649, 4.462124690917, 4.641625064006, RbH - 7 4.847249873825, 5.061900094843, 5.484874684202, 5.844325123377, RbH - 8 6.000000000000, 18*0.0D+00/ RbH - DATA Q_RbH/ 40422 - 1 4.30431864D-01, 4.80947303D-01, 5.61568729D-01, 7.84775509D-01, RbH - 2 1.06326135D+00, 1.38413401D+00, 1.54584025D+00, 1.70170396D+00, RbH - 3 1.96679196D+00, 2.21234241D+00, 2.44828319D+00, 2.74677149D+00, RbH - 4 3.00332422D+00, 3.24432053D+00, 3.45059035D+00, 3.66417452D+00, RbH - 5 4.00174047D+00, 4.16541177D+00, 4.33046367D+00, 4.54154531D+00, RbH - 6 4.72126978D+00, 5.00416205D+00, 5.26146562D+00, 5.49071687D+00, RbH - 7 5.73584769D+00, 5.97853399D+00, 6.43195710D+00, 6.80275300D+00, RbH - 8 6.96116308D+00, 18*0.0D+00/ RbH - DATA TQ_SrH/ 40422 - 1 1.000000000000, 1.059399939159, 1.152200150770, 1.394724965585, SrH - 2 1.708850013784, 2.131399868400, 2.286250116037, 2.437075050749, SrH - 3 2.757999792232, 2.896100269904, 3.028150054141, 3.215675032323, SrH - 4 3.363250059023, 3.456100168149, 3.585999875744, 3.682599897183, SrH - 5 3.792949648351, 3.901549945563, 4.052999869206, 4.190999791181, SrH - 6 4.285099864676, 4.380999954506, 4.577525322988, 4.713199775250, SrH - 7 4.873625243681, 5.045774943018, 5.221674983621, 5.542474549050, SrH - 8 5.827400304614, 5.932299925136, 6.000000000000, 16*0.0D+00/ SrH - DATA Q_SrH/ 40422 - 1 6.59898200D-01, 7.09234687D-01, 7.88930123D-01, 1.00820577D+00, SrH - 2 1.30661347D+00, 1.72043770D+00, 1.87403907D+00, 2.02508004D+00, SrH - 3 2.36969944D+00, 2.54078002D+00, 2.72261765D+00, 3.01304534D+00, SrH - 4 3.26792916D+00, 3.44094329D+00, 3.70394994D+00, 3.92043867D+00, SrH - 5 4.19214857D+00, 4.47974320D+00, 4.89363968D+00, 5.25927653D+00, SrH - 6 5.49161302D+00, 5.71015341D+00, 6.10059539D+00, 6.33233226D+00, SrH - 7 6.57710579D+00, 6.81417292D+00, 7.03685915D+00, 7.40948841D+00, SrH - 8 7.71842771D+00, 7.82900700D+00, 7.89972743D+00, 16*0.0D+00/ SrH - DATA TQ_AgH/ 40422 - 1 1.000000000000, 1.025625114745, 1.065575070747, 1.168025019715, AgH - 2 1.450974828235, 1.797200127306, 2.248500246303, 2.434100216635, AgH - 3 2.609099802089, 2.913575191537, 3.034000013193, 3.159849857071, AgH - 4 3.393800200450, 3.509950212855, 3.619150030442, 3.688124902957, AgH - 5 3.753049694961, 3.924175014530, 4.018225095919, 4.191849966955, AgH - 6 4.301200004254, 4.420724942684, 4.580650065534, 4.752149649977, AgH - 7 5.026099854138, 5.335225008168, 5.601950060483, 5.825699954182, AgH - 8 5.932699933881, 6.000000000000, 17*0.0D+00/ AgH - DATA Q_AgH/ 40422 - 1 1.77211980D-01, 1.94502647D-01, 2.22536924D-01, 2.99480346D-01, AgH - 2 5.37807186D-01, 8.58045715D-01, 1.29621613D+00, 1.47976437D+00, AgH - 3 1.65492650D+00, 1.98267608D+00, 2.13100819D+00, 2.30224906D+00, AgH - 4 2.66878204D+00, 2.87557330D+00, 3.08769176D+00, 3.23181384D+00, AgH - 5 3.37472271D+00, 3.77580728D+00, 4.00314380D+00, 4.42789170D+00, AgH - 6 4.69711453D+00, 4.98534133D+00, 5.34565803D+00, 5.68852916D+00, AgH - 7 6.14821592D+00, 6.57427090D+00, 6.89500387D+00, 7.14490613D+00, AgH - 8 7.26045198D+00, 7.33215708D+00, 17*0.0D+00/ AgH - DATA TQ_CdH/ 40422 - 1 1.000000000000, 1.022750027330, 1.058149911467, 1.149425084373, CdH - 2 1.388349818744, 1.763749844954, 2.193724922646, 2.461299818901, CdH - 3 2.825049822154, 2.964850132547, 3.117575277562, 3.310750294015, CdH - 4 3.517099988465, 3.693449970074, 3.888224962176, 3.972099912182, CdH - 5 4.055025303897, 4.210999873407, 4.284000018697, 4.365524875032, CdH - 6 4.459350158890, 4.552799836680, 4.753824871291, 4.980074551180, CdH - 7 5.266400109605, 5.502099651983, 5.729424655368, 5.893700176228, CdH - 8 5.958600281508, 6.000000000000, 17*0.0D+00/ CdH - DATA Q_CdH/ 40422 - 1 5.31458835D-01, 5.48131166D-01, 5.74747295D-01, 6.46653532D-01, CdH - 2 8.51234331D-01, 1.20019362D+00, 1.61875345D+00, 1.88452131D+00, CdH - 3 2.27330544D+00, 2.44691043D+00, 2.65833764D+00, 2.95808564D+00, CdH - 4 3.31415672D+00, 3.64769282D+00, 4.06066198D+00, 4.25828703D+00, CdH - 5 4.46521438D+00, 4.87074788D+00, 5.05915312D+00, 5.26310309D+00, CdH - 6 5.48643681D+00, 5.69561678D+00, 6.10310099D+00, 6.50292936D+00, CdH - 7 6.93858510D+00, 7.25229436D+00, 7.52771511D+00, 7.71512073D+00, CdH - 8 7.78715134D+00, 7.83260444D+00, 17*0.0D+00/ CdH - DATA TQ_InH/ 40422 - 1 1.000000000000, 1.025175106977, 1.064425045579, 1.165124975350, InH - 2 1.436724988696, 1.801624915704, 2.228349808148, 2.498225280396, InH - 3 2.874100153860, 3.041524727349, 3.192025004755, 3.321425001782, InH - 4 3.445399769412, 3.560200372231, 3.627074641832, 3.694074862925, InH - 5 3.757574725173, 3.816049802997, 3.911225113530, 3.987900139402, InH - 6 4.067875043486, 4.146500200874, 4.243825104062, 4.340600042072, InH - 7 4.573700014507, 4.712699667372, 4.854274663759, 5.199824839975, InH - 8 5.670524984222, 5.872525398041, 5.950224863478, 6.000000000000, InH - 9 15*0.0D+00/ InH - DATA Q_InH/ 40422 - 1 2.55399054D-01, 2.74422606D-01, 3.04823844D-01, 3.86377123D-01, InH - 2 6.24494749D-01, 9.67988436D-01, 1.38512459D+00, 1.65367591D+00, InH - 3 2.05964764D+00, 2.27542966D+00, 2.49535608D+00, 2.70490928D+00, InH - 4 2.92471381D+00, 3.15131062D+00, 3.30030268D+00, 3.46848457D+00, InH - 5 3.64878553D+00, 3.83224374D+00, 4.15497861D+00, 4.42118441D+00, InH - 6 4.69103582D+00, 4.94118521D+00, 5.22584198D+00, 5.48162192D+00, InH - 7 6.00470440D+00, 6.26990126D+00, 6.51451792D+00, 7.03297247D+00, InH - 8 7.61968023D+00, 7.84629160D+00, 7.93096751D+00, 7.98463121D+00, InH - 9 15*0.0D+00/ InH - DATA TQ_SnH/ 40422 - 1 1.000000000000, 1.029500206605, 1.075324826670, 1.192075098172, SnH - 2 1.470324788885, 1.658024787178, 1.870424891873, 2.106424834317, SnH - 3 2.367350262587, 2.589950148723, 2.817000019356, 3.024274749759, SnH - 4 3.263875102620, 3.493925077346, 3.659849878570, 3.808450081378, SnH - 5 3.905324805774, 4.002424584214, 4.149999625979, 4.294074866773, SnH - 6 4.418274712325, 4.590875004361, 4.734249775883, 5.064974587553, SnH - 7 5.247075323709, 5.429425161357, 5.799525089516, 5.920549992588, SnH - 8 6.000000000000, 18*0.0D+00/ SnH - DATA Q_SnH/ 40422 - 1 1.11238013D+00, 1.11962233D+00, 1.13274102D+00, 1.17652504D+00, SnH - 2 1.33410540D+00, 1.47213464D+00, 1.64828369D+00, 1.85999933D+00, SnH - 3 2.10596579D+00, 2.32350017D+00, 2.56271063D+00, 2.81447999D+00, SnH - 4 3.15746683D+00, 3.53547388D+00, 3.83275309D+00, 4.11520224D+00, SnH - 5 4.30790664D+00, 4.50722905D+00, 4.81605553D+00, 5.11286713D+00, SnH - 6 5.35798030D+00, 5.68076730D+00, 5.93591513D+00, 6.48090865D+00, SnH - 7 6.75088920D+00, 6.99984538D+00, 7.45293339D+00, 7.59020520D+00, SnH - 8 7.67826868D+00, 18*0.0D+00/ SnH - DATA TQ_SbH/ 40422 - 1 1.000000000000, 1.048025132134, 1.123424976203, 1.316825101053, SbH - 2 1.630600125580, 1.997349942305, 2.123075317114, 2.237025082977, SbH - 3 2.528250010586, 2.758449891493, 2.980624674334, 3.271200261443, SbH - 4 3.489424852586, 3.598049963078, 3.703475175440, 3.854799586090, SbH - 5 3.979374657173, 4.108349923519, 4.255750008149, 4.400149643949, SbH - 6 4.595600159102, 4.778374998844, 4.915824829585, 5.055075302352, SbH - 7 5.191124824943, 5.521200248694, 5.846200074962, 5.938524825065, SbH - 8 6.000000000000, 18*0.0D+00/ SbH - DATA Q_SbH/ 40422 - 1 6.87173819D-01, 7.21823774D-01, 7.79262211D-01, 9.39302279D-01, SbH - 2 1.22315754D+00, 1.57423936D+00, 1.69743233D+00, 1.81098308D+00, SbH - 3 2.12438666D+00, 2.41517582D+00, 2.73840186D+00, 3.21817191D+00, SbH - 4 3.61245193D+00, 3.81762541D+00, 4.02252674D+00, 4.33046551D+00, SbH - 5 4.60284939D+00, 4.90608637D+00, 5.27039186D+00, 5.63031075D+00, SbH - 6 6.10402704D+00, 6.52181737D+00, 6.81316402D+00, 7.08441099D+00, SbH - 7 7.32558696D+00, 7.82626175D+00, 8.23816013D+00, 8.34595739D+00, SbH - 8 8.41612205D+00, 18*0.0D+00/ SbH - DATA TQ_TeH/ 40422 - 1 1.000000000000, 1.029725213298, 1.075849834695, 1.193225125852, TeH - 2 1.476899936296, 1.667450013878, 1.885325179583, 2.121975301096, TeH - 3 2.358774858212, 2.523049940950, 2.681924983000, 3.056025126974, TeH - 4 3.220175228881, 3.380575014165, 3.629374984651, 3.752424589917, TeH - 5 3.886824919698, 4.033450122207, 4.172099724225, 4.453200224465, TeH - 6 4.635850083047, 4.835200010668, 4.961149855547, 5.094200095046, TeH - 7 5.254449997444, 5.404099878374, 5.802399785346, 5.920949924011, TeH - 8 6.000000000000, 18*0.0D+00/ TeH - DATA Q_TeH/ 40422 - 1 1.10805098D+00, 1.11473217D+00, 1.12696540D+00, 1.16857681D+00, TeH - 2 1.32520544D+00, 1.46396754D+00, 1.64388627D+00, 1.85569913D+00, TeH - 3 2.07800345D+00, 2.23664235D+00, 2.39581362D+00, 2.83545930D+00, TeH - 4 3.07903422D+00, 3.35465149D+00, 3.84078567D+00, 4.09564289D+00, TeH - 5 4.37757481D+00, 4.68546557D+00, 4.97502724D+00, 5.55532172D+00, TeH - 6 5.92552916D+00, 6.31368143D+00, 6.54371130D+00, 6.77050006D+00, TeH - 7 7.02102833D+00, 7.23478310D+00, 7.73425465D+00, 7.86974607D+00, TeH - 8 7.95787424D+00, 18*0.0D+00/ TeH - DATA TQ_HI/ 40422 - 1 1.000000000000, 1.027475146680, 1.070250189429, 1.180549845941, HI - 2 1.476824934621, 1.882600194426, 2.408475103588, 2.577250301640, HI - 3 2.729924570071, 2.974900360870, 3.138525025021, 3.302649802734, HI - 4 3.536350134652, 3.666849656840, 3.790824837451, 3.874825018004, HI - 5 3.967399730205, 4.037475375951, 4.108449907385, 4.259625138388, HI - 6 4.320099728203, 4.375624886566, 4.461049872630, 4.534324955895, HI - 7 4.597124898624, 4.663300239803, 4.748975171696, 4.835799906519, HI - 8 5.029424835628, 5.239199891989, 5.509225051161, 5.693849886579, HI - 9 5.878199734376, 5.952475328669, 6.000000000000, 12*0.0D+00/ HI - DATA Q_HI/ 40422 - 1 1.77505601D-01, 1.96076209D-01, 2.26213967D-01, 3.09655232D-01, HI - 2 5.61258261D-01, 9.40012063D-01, 1.45423369D+00, 1.62181713D+00, HI - 3 1.77500169D+00, 2.03432918D+00, 2.22983632D+00, 2.45280622D+00, HI - 4 2.82152554D+00, 3.05459112D+00, 3.29720092D+00, 3.47559743D+00, HI - 5 3.68580152D+00, 3.85356377D+00, 4.03128077D+00, 4.45417187D+00, HI - 6 4.64985012D+00, 4.84391023D+00, 5.16119039D+00, 5.43938225D+00, HI - 7 5.67417982D+00, 5.91328486D+00, 6.20647720D+00, 6.48323736D+00, HI - 8 7.02842444D+00, 7.51810465D+00, 8.02432952D+00, 8.31147182D+00, HI - 9 8.56530778D+00, 8.66064078D+00, 8.71994816D+00, 12*0.0D+00/ HI - DATA TQ_CsH/ 40422 - 1 1.000000000000, 1.057899905929, 1.147800048030, 1.388274817070, CsH - 2 1.654850198872, 1.953999890711, 2.130824959830, 2.296024910206, CsH - 3 2.605849728947, 2.738125080651, 2.875724883381, 3.199224933578, CsH - 4 3.361424952043, 3.500324935079, 3.566199825197, 3.629550023120, CsH - 5 3.750349929845, 3.796949754137, 3.844175089888, 3.912850333383, CsH - 6 3.989299897677, 4.063149900872, 4.137399824414, 4.211974709107, CsH - 7 4.286850234656, 4.419374934462, 4.564649648979, 4.725550294967, CsH - 8 4.880375067487, 5.041349747911, 5.206100157471, 5.517324967674, CsH - 9 5.838649858042, 5.935600309329, 6.000000000000, 12*0.0D+00/ CsH - DATA Q_CsH/ 40422 - 1 4.70361271D-01, 5.21095007D-01, 6.01644989D-01, 8.24959513D-01, CsH - 2 1.08096926D+00, 1.37393815D+00, 1.54872575D+00, 1.71338955D+00, CsH - 3 2.04181896D+00, 2.20145311D+00, 2.38557036D+00, 2.89356436D+00, CsH - 4 3.18491333D+00, 3.45336424D+00, 3.58831805D+00, 3.72709652D+00, CsH - 5 4.05706647D+00, 4.22587402D+00, 4.42401290D+00, 4.74659038D+00, CsH - 6 5.12016719D+00, 5.46693961D+00, 5.78829951D+00, 6.08024874D+00, CsH - 7 6.34350239D+00, 6.74516134D+00, 7.10918034D+00, 7.44307802D+00, CsH - 8 7.71482672D+00, 7.96098637D+00, 8.18600208D+00, 8.56438535D+00, CsH - 9 8.91936198D+00, 9.02246697D+00, 9.09025912D+00, 12*0.0D+00/ CsH - DATA TQ_BaH/ 40422 - 1 1.000000000000, 1.066925104320, 1.171125095906, 1.448600051489, BaH - 2 1.797450134141, 2.186200197371, 2.335649923721, 2.472074934250, BaH - 3 2.668174694936, 2.811175226698, 2.962724674937, 3.159349943261, BaH - 4 3.264125155105, 3.367125206717, 3.501449744715, 3.591274946056, BaH - 5 3.660099876163, 3.722024917707, 3.820724839803, 3.896575188207, BaH - 6 3.974925371246, 4.051424944616, 4.164600029317, 4.263650049127, BaH - 7 4.508574930978, 4.657300213605, 4.814674635884, 4.983449918480, BaH - 8 5.161925246945, 5.505450038212, 5.808300065891, 5.924775137566, BaH - 9 6.000000000000, 14*0.0D+00/ BaH - DATA Q_BaH/ 40422 - 1 3.88097568D-01, 4.44704382D-01, 5.35796660D-01, 7.90729201D-01, BaH - 2 1.12595748D+00, 1.50866928D+00, 1.65739951D+00, 1.79498502D+00, BaH - 3 2.00288519D+00, 2.17022053D+00, 2.36859552D+00, 2.66210022D+00, BaH - 4 2.83606110D+00, 3.02272727D+00, 3.30679040D+00, 3.53917655D+00, BaH - 5 3.74649750D+00, 3.95358433D+00, 4.31078351D+00, 4.59253320D+00, BaH - 6 4.87683246D+00, 5.14014994D+00, 5.49656158D+00, 5.77487509D+00, BaH - 7 6.34756128D+00, 6.63470016D+00, 6.90380442D+00, 7.16257178D+00, BaH - 8 7.41065785D+00, 7.83651565D+00, 8.17659532D+00, 8.30204895D+00, BaH - 9 8.38196247D+00, 14*0.0D+00/ BaH - DATA TQ_YbH/ 40422 - 1 1.000000000000, 1.060724968905, 1.155550110386, 1.404775191624, YbH - 2 1.708625006777, 2.135600134779, 2.298224820366, 2.458800238503, YbH - 3 2.761175028615, 2.892499940135, 3.024374732385, 3.189799598462, YbH - 4 3.327650339317, 3.441724962747, 3.607575064037, 3.726550117799, YbH - 5 3.923849945799, 4.016425111679, 4.108174951754, 4.217799789906, YbH - 6 4.324499885351, 4.539125123759, 4.664500040803, 4.810850274957, YbH - 7 4.980349612191, 5.149449700425, 5.610674808548, 5.854949532733, YbH - 8 5.942950034106, 6.000000000000, 17*0.0D+00/ YbH - DATA Q_YbH/ 40422 - 1 6.31061623D-01, 6.80586886D-01, 7.60906809D-01, 9.84529444D-01, YbH - 2 1.27206394D+00, 1.68946593D+00, 1.85066994D+00, 2.01152122D+00, YbH - 3 2.33591962D+00, 2.49715596D+00, 2.67684865D+00, 2.92925450D+00, YbH - 4 3.16286504D+00, 3.37363591D+00, 3.71809659D+00, 4.00041365D+00, YbH - 5 4.51241148D+00, 4.75389543D+00, 4.98546409D+00, 5.24678167D+00, YbH - 6 5.48198391D+00, 5.89815147D+00, 6.11210015D+00, 6.34218699D+00, YbH - 7 6.58876094D+00, 6.81780637D+00, 7.37750075D+00, 7.64760253D+00, YbH - 8 7.74210493D+00, 7.80275742D+00, 17*0.0D+00/ YbH - DATA TQ_PtH/ 40422 - 1 1.000000000000, 1.094999782497, 1.270349990088, 1.425025176353, PtH - 2 1.581949955352, 1.955974937194, 2.153325026458, 2.359224780134, PtH - 3 2.552099848097, 2.720150256088, 2.975375319579, 3.116075003038, PtH - 4 3.281975164207, 3.505799987618, 3.646425199894, 3.782250215242, PtH - 5 3.867300274182, 3.952150263073, 4.088699882703, 4.157175199253, PtH - 6 4.232975002181, 4.318349979583, 4.404149874392, 4.580900117269, PtH - 7 4.734699695138, 4.894050257804, 5.055000315655, 5.217349760832, PtH - 8 5.534299954800, 5.808075017105, 5.925650077659, 6.000000000000, PtH - 9 15*0.0D+00/ PtH - DATA Q_PtH/ 40422 - 1 1.30236237D+00, 1.30545682D+00, 1.32356645D+00, 1.36130621D+00, PtH - 2 1.42435384D+00, 1.66012656D+00, 1.81808819D+00, 1.99774356D+00, PtH - 3 2.17520417D+00, 2.33561998D+00, 2.59846588D+00, 2.76327883D+00, PtH - 4 2.98393485D+00, 3.33150160D+00, 3.58180220D+00, 3.85792174D+00, PtH - 5 4.05656214D+00, 4.27627368D+00, 4.65525156D+00, 4.84355820D+00, PtH - 6 5.04224678D+00, 5.24941185D+00, 5.43849725D+00, 5.77354481D+00, PtH - 7 6.01944923D+00, 6.24478184D+00, 6.45265925D+00, 6.64899801D+00, PtH - 8 7.00757126D+00, 7.30090000D+00, 7.42395120D+00, 7.50110764D+00, PtH - 9 15*0.0D+00/ PtH - DATA TQ_AuH/ 40422 - 1 1.000000000000, 1.025650115177, 1.065575070747, 1.168075020937, AuH - 2 1.298275140142, 1.448000155464, 1.640749883156, 1.846699838800, AuH - 3 2.330099948884, 2.523174920614, 2.706650271941, 3.022175109387, AuH - 4 3.144800425563, 3.282375249314, 3.424425082242, 3.567500105830, AuH - 5 3.743800091537, 3.841599875085, 3.928374972940, 4.014000129404, AuH - 6 4.170100071665, 4.243350183259, 4.319674761570, 4.426324963734, AuH - 7 4.525599758418, 4.717549728989, 4.889200173128, 5.061175223790, AuH - 8 5.315949774425, 5.629474994797, 5.866099997333, 5.947225168541, AuH - 9 6.000000000000, 14*0.0D+00/ AuH - DATA Q_AuH/ 40422 - 1 1.44848873D-01, 1.60927068D-01, 1.87222963D-01, 2.60660524D-01, AuH - 2 3.63309374D-01, 4.90476881D-01, 6.63864133D-01, 8.56894941D-01, AuH - 3 1.32647885D+00, 1.51748594D+00, 1.70083300D+00, 2.03818463D+00, AuH - 4 2.18807995D+00, 2.37474600D+00, 2.58982962D+00, 2.83066586D+00, AuH - 5 3.16839599D+00, 3.38241169D+00, 3.59106509D+00, 3.81245543D+00, AuH - 6 4.23630142D+00, 4.43351955D+00, 4.63191293D+00, 4.89246093D+00, AuH - 7 5.11619883D+00, 5.50396279D+00, 5.81316094D+00, 6.09635621D+00, AuH - 8 6.47409772D+00, 6.88204579D+00, 7.16018891D+00, 7.25144501D+00, AuH - 9 7.30992613D+00, 14*0.0D+00/ AuH - DATA TQ_HgH/ 40422 - 1 1.000000000000, 1.024025070751, 1.061424984792, 1.157449802247, HgH - 2 1.416049973121, 1.751100022473, 2.148674838094, 2.286325131810, HgH - 3 2.427699828029, 2.762499797697, 2.883824974266, 3.013625041464, HgH - 4 3.314674640720, 3.546899760898, 3.666624691223, 3.844050062547, HgH - 5 3.969925254081, 4.102949889681, 4.214475057624, 4.509000020089, HgH - 6 4.638925112781, 4.770150419352, 4.993750083448, 5.236675011208, HgH - 7 5.534099989054, 5.776574945241, 5.914974958057, 6.000000000000, HgH - 8 19*0.0D+00/ HgH - DATA Q_HgH/ 40422 - 1 5.27613419D-01, 5.45142965D-01, 5.73191662D-01, 6.48854813D-01, HgH - 2 8.71317222D-01, 1.18309477D+00, 1.56935344D+00, 1.70532438D+00, HgH - 3 1.84632719D+00, 2.20324073D+00, 2.35110718D+00, 2.52498223D+00, HgH - 4 2.99165503D+00, 3.40679051D+00, 3.63908299D+00, 4.00181491D+00, HgH - 5 4.26538476D+00, 4.54623892D+00, 4.78479523D+00, 5.41263155D+00, HgH - 6 5.67151558D+00, 5.91497349D+00, 6.28828698D+00, 6.64294437D+00, HgH - 7 7.02385772D+00, 7.30555282D+00, 7.45875394D+00, 7.55088623D+00, HgH - 8 19*0.0D+00/ HgH - DATA TQ_TlH/ 40422 - 1 1.000000000000, 1.026250125534, 1.067175110537, 1.171900115145, TlH - 2 1.458274992523, 1.789824967484, 2.255200096009, 2.402475138964, TlH - 3 2.539500044280, 2.749600057232, 2.900849796335, 3.071399988181, TlH - 4 3.272774999408, 3.380175076990, 3.492175245638, 3.589149977206, TlH - 5 3.656800101881, 3.720150226396, 3.775999839095, 3.830224974858, TlH - 6 3.903075051301, 3.983624876414, 4.078175228735, 4.166149773561, TlH - 7 4.283825049351, 4.412600364797, 4.645150418566, 5.038900155359, TlH - 8 5.191049809271, 5.360974863440, 5.607900024844, 5.799500084065, TlH - 9 5.924250026960, 6.000000000000, 13*0.0D+00/ TlH - DATA Q_TlH/ 40422 - 1 2.68490383D-01, 2.88609268D-01, 3.20740434D-01, 4.06600151D-01, TlH - 2 6.60181592D-01, 9.73417501D-01, 1.42905701D+00, 1.57546213D+00, TlH - 3 1.71355777D+00, 1.93702018D+00, 2.11652557D+00, 2.34634082D+00, TlH - 4 2.65938888D+00, 2.84530829D+00, 3.05561443D+00, 3.25921604D+00, TlH - 5 3.42267229D+00, 3.60029243D+00, 3.78040007D+00, 3.97529507D+00, TlH - 6 4.25893624D+00, 4.58305672D+00, 4.95388372D+00, 5.27699615D+00, TlH - 7 5.67054124D+00, 6.05349935D+00, 6.63918582D+00, 7.39315473D+00, TlH - 8 7.62670585D+00, 7.86186722D+00, 8.16975307D+00, 8.39037636D+00, TlH - 9 8.52832503D+00, 8.61045286D+00, 13*0.0D+00/ TlH - DATA TQ_PbH/ 40422 - 1 1.000000000000, 1.027625150830, 1.070500195042, 1.180199839559, PbH - 2 1.444450165656, 1.632475170630, 1.840975167647, 2.069799718634, PbH - 3 2.306725017681, 2.452950253491, 2.595975109236, 2.812000094398, PbH - 4 3.016600067345, 3.359724685003, 3.491100003972, 3.616100004366, PbH - 5 3.697175178584, 3.776750004095, 3.953175225296, 4.030674883352, PbH - 6 4.114674833599, 4.211299822853, 4.304775256330, 4.543724806048, PbH - 7 4.876174802730, 5.274574699946, 5.562774950398, 5.814599655704, PbH - 8 5.928174914577, 6.000000000000, 17*0.0D+00/ PbH - DATA Q_PbH/ 40422 - 1 1.12118105D+00, 1.12899217D+00, 1.14277357D+00, 1.18709803D+00, PbH - 2 1.34059523D+00, 1.47989824D+00, 1.65345258D+00, 1.85888613D+00, PbH - 3 2.08180926D+00, 2.22294126D+00, 2.36416134D+00, 2.59191191D+00, PbH - 4 2.84046186D+00, 3.35953910D+00, 3.59559083D+00, 3.84473402D+00, PbH - 5 4.02241249D+00, 4.20937115D+00, 4.64831695D+00, 4.83910750D+00, PbH - 6 5.03760092D+00, 5.25244749D+00, 5.44614519D+00, 5.88622205D+00, PbH - 7 6.40028436D+00, 6.91546309D+00, 7.24604949D+00, 7.51860326D+00, PbH - 8 7.63836707D+00, 7.71336921D+00, 17*0.0D+00/ PbH - DATA TQ_BiH/ 40422 - 1 1.000000000000, 1.026175124240, 1.066950104941, 1.171475104594, BiH - 2 1.451699842626, 1.800650073234, 2.190399675229, 2.404524800904, BiH - 3 2.582750403665, 2.858224957047, 3.053950080194, 3.299049988164, BiH - 4 3.595575169986, 3.697350216742, 3.800325133018, 3.936825131157, BiH - 5 4.077825284850, 4.176424958053, 4.272375071291, 4.456900337979, BiH - 6 4.625374922194, 4.799024979325, 4.978299831862, 5.165849817260, BiH - 7 5.482074975585, 5.738100099589, 5.901424937498, 6.000000000000, BiH - 8 19*0.0D+00/ BiH - DATA Q_BiH/ 40422 - 1 7.23459631D-01, 7.43046403D-01, 7.74385292D-01, 8.58648570D-01, BiH - 2 1.10414802D+00, 1.43238992D+00, 1.81259638D+00, 2.02455711D+00, BiH - 3 2.20309767D+00, 2.49762011D+00, 2.74182199D+00, 3.11551438D+00, BiH - 4 3.70230873D+00, 3.94142022D+00, 4.20052571D+00, 4.55605041D+00, BiH - 5 4.91037895D+00, 5.13780364D+00, 5.33934932D+00, 5.67418030D+00, BiH - 6 5.93147226D+00, 6.16521215D+00, 6.38659686D+00, 6.60515480D+00, BiH - 7 6.95475254D+00, 7.22635098D+00, 7.39610825D+00, 7.49761543D+00, BiH - 8 19*0.0D+00/ BiH - DATA TQ_HeHp/ 40422 - 1 1.000000000000, 1.177549766149, 1.377225054283, 1.488100100237, HeHp - 2 1.601724934646, 1.780075206605, 1.983700102856, 2.271900132831, HeHp - 3 2.589099961535, 2.768725189870, 2.932174950572, 3.277375123992, HeHp - 4 3.454375030649, 3.531275005577, 3.607825022074, 3.792299586070, HeHp - 5 3.890025352312, 3.990274836207, 4.128199736804, 4.255150111574, HeHp - 6 4.334425144240, 4.430050300404, 4.508174847109, 4.559475297633, HeHp - 7 4.605774706602, 4.743200181553, 4.848099962693, 4.920499986485, HeHp - 8 4.988849963327, 5.131374881869, 5.309425283924, 5.484324772915, HeHp - 9 5.641200143725, 5.825149840807, 5.930000299414, 6.000000000000, HeHp - A 11*0.0D+00/ HeHp - DATA Q_HeHp/ 40422 - 1 8.39036877D-05, 2.13379577D-03, 2.21650234D-02, 5.33566883D-02, HeHp - 2 1.04446108D-01, 2.16635866D-01, 3.74476321D-01, 6.27194702D-01, HeHp - 3 9.26544264D-01, 1.10219360D+00, 1.26756740D+00, 1.67338654D+00, HeHp - 4 1.94244595D+00, 2.07861755D+00, 2.22612647D+00, 2.60996506D+00, HeHp - 5 2.81107017D+00, 3.00504263D+00, 3.24668433D+00, 3.44684355D+00, HeHp - 6 3.56834360D+00, 3.72801506D+00, 3.88574810D+00, 4.00781214D+00, HeHp - 7 4.13013884D+00, 4.53288997D+00, 4.84127835D+00, 5.04102944D+00, HeHp - 8 5.21700342D+00, 5.54443576D+00, 5.88893221D+00, 6.17510561D+00, HeHp - 9 6.40076462D+00, 6.63965557D+00, 6.76693297D+00, 6.84917762D+00, HeHp - A 11*0.0D+00/ HeHp - DATA TQ_BeHp/ 40422 - 1 1.000000000000, 1.027950160498, 1.071650220863, 1.179549823099, BeHp - 2 1.320925180912, 1.474974893396, 1.675225158195, 1.878675087514, BeHp - 3 2.110624805198, 2.353949712220, 2.517025013648, 2.679050103375, BeHp - 4 2.828725140061, 2.980149573154, 3.203175240288, 3.461674762130, BeHp - 5 3.574049963121, 3.717174784210, 3.784424936880, 3.846525013028, BeHp - 6 4.009150053935, 4.092049805279, 4.172224702510, 4.297024720588, BeHp - 7 4.428024883661, 4.592399762066, 4.769500340111, 4.921774772079, BeHp - 8 5.066975010234, 5.381324896293, 5.629825070345, 5.819274828495, BeHp - 9 5.931225100070, 6.000000000000, 13*0.0D+00/ BeHp - DATA Q_BeHp/ 40422 - 1 5.71104926D-02, 6.83370086D-02, 8.82197365D-02, 1.48222177D-01, BeHp - 2 2.44847486D-01, 3.65494709D-01, 5.37455306D-01, 7.23181063D-01, BeHp - 3 9.43135391D-01, 1.17955239D+00, 1.34013060D+00, 1.50152100D+00, BeHp - 4 1.65486964D+00, 1.82048271D+00, 2.09948543D+00, 2.49180824D+00, BeHp - 5 2.68829255D+00, 2.96735703D+00, 3.11165561D+00, 3.25199255D+00, BeHp - 6 3.63759749D+00, 3.83445924D+00, 4.02083118D+00, 4.30185312D+00, BeHp - 7 4.58591648D+00, 4.92502050D+00, 5.26186459D+00, 5.52424715D+00, BeHp - 8 5.75185552D+00, 6.18373323D+00, 6.48422146D+00, 6.69826008D+00, BeHp - 9 6.82057731D+00, 6.89454899D+00, 13*0.0D+00/ BeHp - DATA TQ_CHp/ 40422 - 1 1.000000000000, 1.032399800741, 1.083525013838, 1.204799932695, CHp - 2 1.360150140005, 1.516624889681, 1.711175078155, 1.917550005962, CHp - 3 2.167624581297, 2.437150037885, 2.695549805234, 2.818349981110, CHp - 4 2.941899986752, 3.182024956290, 3.272999961498, 3.359724685003, CHp - 5 3.512599836367, 3.591774862261, 3.668874833457, 3.806375066631, CHp - 6 3.940374682621, 4.081225189588, 4.223600074823, 4.365874952963, CHp - 7 4.502799649448, 4.758624937161, 4.945024713572, 5.192825059106, CHp - 8 5.454874951805, 5.806425070730, 5.923849942689, 5.970225228619, CHp - 9 6.000000000000, 14*0.0D+00/ CHp - DATA Q_CHp/ 40422 - 1 2.30423013D-02, 3.04868254D-02, 4.53492413D-02, 9.64246051D-02, CHp - 2 1.89811776D-01, 3.05111155D-01, 4.66424412D-01, 6.50940673D-01, CHp - 3 8.85447274D-01, 1.14578591D+00, 1.39964226D+00, 1.52226367D+00, CHp - 4 1.64942355D+00, 1.92268752D+00, 2.04127927D+00, 2.16638360D+00, CHp - 5 2.43034014D+00, 2.59583916D+00, 2.77713491D+00, 3.14062785D+00, CHp - 6 3.52284195D+00, 3.92932485D+00, 4.32851884D+00, 4.70785036D+00, CHp - 7 5.05198074D+00, 5.64209852D+00, 6.03402666D+00, 6.50546172D+00, CHp - 8 6.93717898D+00, 7.42320885D+00, 7.56830654D+00, 7.62386185D+00, CHp - 9 7.65906967D+00, 14*0.0D+00/ CHp - DATA TQ_NHp/ 40422 - 1 1.000000000000, 1.182024872835, 1.384450211758, 1.543150034629, NHp - 2 1.696825229004, 1.861100153728, 2.046549812510, 2.191824980562, NHp - 3 2.457750424251, 2.617775250667, 2.753999906964, 2.876299783200, NHp - 4 3.173324842595, 3.363799961582, 3.565999782023, 3.686025257641, NHp - 5 3.815924777291, 3.888099934403, 3.959125196087, 4.139050138743, NHp - 6 4.300375145927, 4.487525196871, 4.645725322404, 4.809350275260, NHp - 7 4.985049650812, 5.183825165830, 5.328925105193, 5.476800085414, NHp - 8 5.819549781846, 5.928825051642, 6.000000000000, 16*0.0D+00/ NHp - DATA Q_NHp/ 40422 - 1 1.07930900D+00, 1.08163795D+00, 1.09930890D+00, 1.13807647D+00, NHp - 2 1.20155530D+00, 1.29609337D+00, 1.43523264D+00, 1.56990161D+00, NHp - 3 1.86513638D+00, 2.05741186D+00, 2.22171524D+00, 2.36851975D+00, NHp - 4 2.73916284D+00, 3.00720943D+00, 3.32814846D+00, 3.53806160D+00, NHp - 5 3.78574630D+00, 3.93447416D+00, 4.08849400D+00, 4.49924440D+00, NHp - 6 4.86538180D+00, 5.26507283D+00, 5.58240968D+00, 5.89742095D+00, NHp - 7 6.22445912D+00, 6.57564649D+00, 6.81424915D+00, 7.04002728D+00, NHp - 8 7.50277774D+00, 7.63635019D+00, 7.72063857D+00, 16*0.0D+00/ NHp - DATA TQ_OHp/ 40422 - 1 1.000000000000, 1.033149795088, 1.085600060452, 1.210825045965, OHp - 2 1.496174912651, 1.726424942591, 1.973449878332, 2.228999705397, OHp - 3 2.501099810246, 2.684375276516, 2.855649676215, 3.113974950742, OHp - 4 3.331050137645, 3.458550286589, 3.579774964106, 3.787350360196, OHp - 5 3.864099933337, 3.940174639939, 4.103874735849, 4.183425085432, OHp - 6 4.266100162751, 4.374875008114, 4.471275059817, 4.678299941618, OHp - 7 4.855149575247, 5.028499984166, 5.268050043842, 5.527600147205, OHp - 8 5.831675280398, 5.934075217759, 6.000000000000, 16*0.0D+00/ OHp - DATA Q_OHp/ 40422 - 1 3.12443742D-01, 3.17096978D-01, 3.27170839D-01, 3.67223168D-01, OHp - 2 5.36527221D-01, 7.19525034D-01, 9.38113636D-01, 1.17758646D+00, OHp - 3 1.44085946D+00, 1.62120158D+00, 1.79234006D+00, 2.06770783D+00, OHp - 4 2.33902941D+00, 2.52336274D+00, 2.71856840D+00, 3.11055435D+00, OHp - 5 3.27902167D+00, 3.45850864D+00, 3.86900427D+00, 4.06865647D+00, OHp - 6 4.26954318D+00, 4.51942781D+00, 4.72638004D+00, 5.13294707D+00, OHp - 7 5.45430223D+00, 5.75662817D+00, 6.15356952D+00, 6.54449764D+00, OHp - 8 6.94769866D+00, 7.07262512D+00, 7.15077364D+00, 16*0.0D+00/ OHp - DATA TQ_HFp/ 40422 - 1 1.000000000000, 1.323650034881, 1.471424818222, 1.629400100753, HFp - 2 1.987375172367, 2.184150224683, 2.379600039241, 2.589074956030, HFp - 3 2.767099986832, 2.937200036607, 3.108274952755, 3.350075376581, HFp - 4 3.748325274161, 3.868550138754, 3.982924992318, 4.139125154788, HFp - 5 4.258374884330, 4.341199949009, 4.423599886000, 4.583975193713, HFp - 6 4.738625005584, 4.896175263785, 5.057099943172, 5.220000277733, HFp - 7 5.746800270233, 5.899649690702, 6.000000000000, 20*0.0D+00/ HFp - DATA Q_HFp/ 40422 - 1 1.07956168D+00, 1.09895855D+00, 1.13385443D+00, 1.19716326D+00, HFp - 2 1.42372051D+00, 1.58152079D+00, 1.75234538D+00, 1.94580470D+00, HFp - 3 2.11627320D+00, 2.28496988D+00, 2.46561285D+00, 2.75572951D+00, HFp - 4 3.36911712D+00, 3.59624975D+00, 3.82994790D+00, 4.16267613D+00, HFp - 5 4.40965842D+00, 4.57040841D+00, 4.71924087D+00, 4.97739700D+00, HFp - 6 5.19441413D+00, 5.39448426D+00, 5.58577693D+00, 5.77117286D+00, HFp - 7 6.33826999D+00, 6.49695725D+00, 6.60024680D+00, 20*0.0D+00/ HFp - DATA TQ_NeHp/ 40422 - 1 1.000000000000, 1.032124848950, 1.082724993972, 1.206749967606, NeHp - 2 1.325699838283, 1.472424844891, 1.684574920586, 1.928249792114, NeHp - 3 2.177174827944, 2.446424984500, 2.614999758604, 2.764025139990, NeHp - 4 2.919124890908, 3.075624946587, 3.275899813794, 3.586349816744, NeHp - 5 3.675925027392, 3.767024994926, 3.904849761082, 4.043574761155, NeHp - 6 4.143850205075, 4.240349867380, 4.421349840967, 4.610999879942, NeHp - 7 4.782525249708, 4.971599996817, 5.146500214175, 5.665874804049, NeHp - 8 5.867925232671, 6.000000000000, 17*0.0D+00/ NeHp - DATA Q_NeHp/ 40422 - 1 8.79886529D-03, 1.25039284D-02, 2.06217801D-02, 5.53088614D-02, NeHp - 2 1.10133925D-01, 2.01801168D-01, 3.63950265D-01, 5.74718896D-01, NeHp - 3 8.05100463D-01, 1.06386180D+00, 1.22903020D+00, 1.37701058D+00, NeHp - 4 1.53554927D+00, 1.70717137D+00, 1.95897851D+00, 2.45635311D+00, NeHp - 5 2.62981834D+00, 2.81900626D+00, 3.11699174D+00, 3.40752121D+00, NeHp - 6 3.60072078D+00, 3.77062079D+00, 4.04946607D+00, 4.29841083D+00, NeHp - 7 4.50014008D+00, 4.70953138D+00, 4.89743751D+00, 5.43986609D+00, NeHp - 8 5.64664562D+00, 5.78094273D+00, 17*0.0D+00/ NeHp - DATA TQ_MgHp/ 40422 - 1 1.000000000000, 1.025050104820, 1.064025038017, 1.164524961588, MgHp - 2 1.432849886291, 1.825624835441, 2.268625168746, 2.535474954534, MgHp - 3 2.687999919855, 2.935325356068, 3.081100164806, 3.238050107590, MgHp - 4 3.428800046163, 3.616675119384, 3.741900188626, 3.886399994373, MgHp - 5 3.956075164730, 4.023274926599, 4.177874857830, 4.259825179038, MgHp - 6 4.343249904649, 4.462899713586, 4.600500313222, 4.751499756483, MgHp - 7 4.895975298882, 5.169374931546, 5.392799991548, 5.631549843872, MgHp - 8 5.801824883034, 5.925800052895, 6.000000000000, 16*0.0D+00/ MgHp - DATA Q_MgHp/ 40422 - 1 1.79570140D-01, 1.96541977D-01, 2.23964784D-01, 2.99500079D-01, MgHp - 2 5.24787624D-01, 8.88252094D-01, 1.31864585D+00, 1.58271517D+00, MgHp - 3 1.73724837D+00, 2.01026751D+00, 2.19494874D+00, 2.41867480D+00, MgHp - 4 2.72645001D+00, 3.07064962D+00, 3.32548831D+00, 3.63987061D+00, MgHp - 5 3.79584419D+00, 3.94832791D+00, 4.31499986D+00, 4.52537898D+00, MgHp - 6 4.75231259D+00, 5.08989555D+00, 5.46960967D+00, 5.84911558D+00, MgHp - 7 6.16745432D+00, 6.66469035D+00, 6.99702067D+00, 7.30616740D+00, MgHp - 8 7.50807010D+00, 7.64851886D+00, 7.73057666D+00, 16*0.0D+00/ MgHp - DATA TQ_AlHp/ 40422 - 1 1.000000000000, 1.025400110861, 1.064950055503, 1.166449992943, AlHp - 2 1.444825175298, 1.801199984371, 2.241550106581, 2.410024855748, AlHp - 3 2.575424912138, 2.891675075296, 3.024749667234, 3.154999728856, AlHp - 4 3.510650117299, 3.639675258852, 3.750399921654, 3.860824840372, AlHp - 5 3.972074916452, 4.093900020331, 4.176324974685, 4.258724955467, AlHp - 6 4.390675241300, 4.536125083513, 4.738125090357, 4.922499650162, AlHp - 7 5.064824611831, 5.203925120556, 5.512224834733, 5.841099951265, AlHp - 8 5.936700127090, 6.000000000000, 17*0.0D+00/ AlHp - DATA Q_AlHp/ 40422 - 1 4.68732523D-01, 4.85541391D-01, 5.12823044D-01, 5.88035858D-01, AlHp - 2 8.20560460D-01, 1.14918864D+00, 1.57641103D+00, 1.74296334D+00, AlHp - 3 1.90836988D+00, 2.24848261D+00, 2.41374271D+00, 2.59376599D+00, AlHp - 4 3.18669109D+00, 3.43978318D+00, 3.66849711D+00, 3.89976726D+00, AlHp - 5 4.13169389D+00, 4.38680004D+00, 4.56291675D+00, 4.74265757D+00, AlHp - 6 5.03577788D+00, 5.35938190D+00, 5.79584595D+00, 6.16964764D+00, AlHp - 7 6.43639280D+00, 6.67672775D+00, 7.14246377D+00, 7.56312296D+00, AlHp - 8 7.67557185D+00, 7.74826203D+00, 17*0.0D+00/ AlHp - DATA TQ_SiHp/ 40422 - 1 1.000000000000, 1.025225107840, 1.064500046996, 1.165224976678, SiHp - 2 1.290499964683, 1.433449899055, 1.613749987986, 1.808799927523, SiHp - 3 2.287050284278, 2.505999937902, 2.689674639028, 2.953600164304, SiHp - 4 3.136824915941, 3.505600020799, 3.619649953483, 3.756099934418, SiHp - 5 3.845900118484, 3.944224827641, 4.071375000930, 4.144125264856, SiHp - 6 4.219350119198, 4.310875260609, 4.392624953306, 4.569924699122, SiHp - 7 4.722149912079, 4.880400062923, 5.044624995059, 5.210674934012, SiHp - 8 5.531274996862, 5.797799713396, 5.922074731137, 6.000000000000, SiHp - 9 15*0.0D+00/ SiHp - DATA Q_SiHp/ 40422 - 1 1.29838790D-01, 1.44970911D-01, 1.69864646D-01, 2.39943986D-01, SiHp - 2 3.36644599D-01, 4.56110090D-01, 6.16250499D-01, 7.97317855D-01, SiHp - 3 1.25965215D+00, 1.47593539D+00, 1.65954006D+00, 1.93888105D+00, SiHp - 4 2.16089645D+00, 2.71491443D+00, 2.91740319D+00, 3.18362692D+00, SiHp - 5 3.37693436D+00, 3.60523388D+00, 3.91405142D+00, 4.08864366D+00, SiHp - 6 4.26199665D+00, 4.45926938D+00, 4.62150285D+00, 4.93131106D+00, SiHp - 7 5.16131165D+00, 5.37679435D+00, 5.58356406D+00, 5.78071733D+00, SiHp - 8 6.13903977D+00, 6.42269429D+00, 6.55218097D+00, 6.63272311D+00, SiHp - 9 15*0.0D+00/ SiHp - DATA TQ_PHp/ 40422 - 1 1.000000000000, 1.032549784124, 1.083975025012, 1.214975135563, PHp - 2 1.344624839396, 1.492774832722, 1.684599921005, 1.917950017342, PHp - 3 2.139225159211, 2.367025196302, 2.560675303093, 2.734699689348, PHp - 4 3.003674830395, 3.117500290129, 3.244274996303, 3.408700064426, PHp - 5 3.636274999056, 3.725250340017, 3.802674803802, 3.978649778821, PHp - 6 4.051025013511, 4.115099798797, 4.294099872223, 4.423799928217, PHp - 7 4.665724836489, 4.786150090954, 4.914675016171, 5.162600353737, PHp - 8 5.342049799601, 5.509825173197, 5.824524886625, 5.930575205845, PHp - 9 6.000000000000, 14*0.0D+00/ PHp - DATA Q_PHp/ 40422 - 1 1.08496544D+00, 1.08735868D+00, 1.09260442D+00, 1.11643960D+00, PHp - 2 1.15774052D+00, 1.22674439D+00, 1.34526401D+00, 1.52171997D+00, PHp - 3 1.71047134D+00, 1.91826908D+00, 2.10175650D+00, 2.27106506D+00, PHp - 4 2.55150732D+00, 2.68449568D+00, 2.84685354D+00, 3.08136337D+00, PHp - 5 3.44792119D+00, 3.60355616D+00, 3.74520058D+00, 4.09655242D+00, PHp - 6 4.25594528D+00, 4.40407254D+00, 4.83701653D+00, 5.14870779D+00, PHp - 7 5.69518199D+00, 5.94940021D+00, 6.20725627D+00, 6.65985055D+00, PHp - 8 6.94888851D+00, 7.19286246D+00, 7.59845056D+00, 7.72406509D+00, PHp - 9 7.80409407D+00, 14*0.0D+00/ PHp - DATA TQ_SHp/ 40422 - 1 1.000000000000, 1.027125140639, 1.069400168168, 1.175950030848, SHp - 2 1.314025036741, 1.469024944136, 1.665324969292, 1.874849980006, SHp - 3 2.119250003930, 2.374975011942, 2.545325009706, 2.713299794774, SHp - 4 2.861174893101, 3.005025106412, 3.121825273794, 3.240124800889, SHp - 5 3.421824784073, 3.620374979822, 3.761200019468, 3.912775346336, SHp - 6 4.074199934838, 4.288575186817, 4.457325430415, 4.696575023144, SHp - 7 4.853399809780, 5.191499903302, 5.345500188722, 5.509350076585, SHp - 8 5.837774677911, 5.935650301045, 6.000000000000, 16*0.0D+00/ SHp - DATA Q_SHp/ 40422 - 1 3.86871000D-01, 4.00388746D-01, 4.23393504D-01, 4.90300600D-01, SHp - 2 5.91176019D-01, 7.17195193D-01, 8.89387346D-01, 1.08301297D+00, SHp - 3 1.31658622D+00, 1.56621986D+00, 1.73440096D+00, 1.90191617D+00, SHp - 4 2.05335962D+00, 2.20974484D+00, 2.34766851D+00, 2.50007353D+00, SHp - 5 2.76097413D+00, 3.08110949D+00, 3.32778300D+00, 3.61049233D+00, SHp - 6 3.93134354D+00, 4.37561750D+00, 4.71652518D+00, 5.16796811D+00, SHp - 7 5.44952102D+00, 6.02455576D+00, 6.26437332D+00, 6.50130893D+00, SHp - 8 6.92646154D+00, 7.04312111D+00, 7.11790963D+00, 16*0.0D+00/ SHp - DATA TQ_HClp/ 40422 - 1 1.000000000000, 1.034924827523, 1.090650180972, 1.239174892547, HClp - 2 1.382475179314, 1.526225127319, 1.742799845849, 1.937725018193, HClp - 3 2.154949755737, 2.357400057604, 2.552799846075, 2.737000073672, HClp - 4 2.898174922403, 3.136499972042, 3.337249665721, 3.526649973095, HClp - 5 3.650099643673, 3.783000181841, 3.877724623182, 3.979824581668, HClp - 6 4.111750039652, 4.183450090844, 4.264700274431, 4.350275327263, HClp - 7 4.437500014638, 4.612175135790, 4.761724929906, 4.920300020117, HClp - 8 5.076525133051, 5.235949857989, 5.543824827840, 5.780024718194, HClp - 9 5.916149761615, 6.000000000000, 13*0.0D+00/ HClp - DATA Q_HClp/ 40422 - 1 1.08176294D+00, 1.08316567D+00, 1.08660946D+00, 1.10671817D+00, HClp - 2 1.14671365D+00, 1.20901906D+00, 1.33896712D+00, 1.48349764D+00, HClp - 3 1.66505222D+00, 1.84693474D+00, 2.02997720D+00, 2.20750590D+00, HClp - 4 2.36865846D+00, 2.63215567D+00, 2.89503248D+00, 3.18542235D+00, HClp - 5 3.39834190D+00, 3.65196599D+00, 3.85161345D+00, 4.08481022D+00, HClp - 6 4.40204525D+00, 4.57344850D+00, 4.76064319D+00, 4.94610960D+00, HClp - 7 5.12109639D+00, 5.43041395D+00, 5.65966333D+00, 5.87789723D+00, HClp - 8 6.07625327D+00, 6.26720278D+00, 6.61442678D+00, 6.86816357D+00, HClp - 9 7.01111665D+00, 7.09828704D+00, 13*0.0D+00/ HClp - DATA TQ_ZnHp/ 40422 - 1 1.000000000000, 1.025175106977, 1.064350044161, 1.164774967957, ZnHp - 2 1.293200053305, 1.438700027800, 1.808574924621, 2.268225085928, ZnHp - 3 2.437474982143, 2.608099977765, 2.759275073472, 2.912300330920, ZnHp - 4 3.132024790445, 3.394225292794, 3.631249911861, 3.704674981257, ZnHp - 5 3.779199878867, 3.965525069771, 4.049575097833, 4.134050035998, ZnHp - 6 4.294124877673, 4.425825045916, 4.575499901094, 4.720025255137, ZnHp - 7 4.855499651025, 4.993675095892, 5.298324833500, 5.577625324652, ZnHp - 8 5.791024788446, 5.920799949727, 6.000000000000, 16*0.0D+00/ ZnHp - DATA Q_ZnHp/ 40422 - 1 1.39195277D-01, 1.54726424D-01, 1.80156848D-01, 2.51245126D-01, ZnHp - 2 3.51582605D-01, 4.74296233D-01, 8.12030929D-01, 1.25682641D+00, ZnHp - 3 1.42394369D+00, 1.59413377D+00, 1.74903529D+00, 1.91629191D+00, ZnHp - 4 2.19064226D+00, 2.58838919D+00, 3.02694620D+00, 3.18246736D+00, ZnHp - 5 3.34976697D+00, 3.78567529D+00, 3.97611545D+00, 4.15786914D+00, ZnHp - 6 4.47691586D+00, 4.72394680D+00, 4.99759246D+00, 5.25462189D+00, ZnHp - 7 5.48457966D+00, 5.70471697D+00, 6.13757951D+00, 6.48436831D+00, ZnHp - 8 6.72839302D+00, 6.87091575D+00, 6.95627580D+00, 16*0.0D+00/ ZnHp - DATA TQ_HBrp/ 40422 - 1 1.000000000000, 1.031824901543, 1.081974974055, 1.209000000545, HBrp - 2 1.336425070878, 1.485700157570, 1.678024777884, 1.910399845460, HBrp - 3 2.117125210002, 2.325024824198, 2.522799981623, 2.701950229907, HBrp - 4 2.846325031670, 3.119474959190, 3.290874823779, 3.506724834156, HBrp - 5 3.645875293976, 3.772300056407, 3.872200348090, 3.970125249495, HBrp - 6 4.103199848105, 4.174200022158, 4.254650057710, 4.338549838404, HBrp - 7 4.423924954602, 4.594625184274, 4.747775370052, 4.909050000896, HBrp - 8 5.068399967874, 5.228349832171, 5.539749994969, 5.777175068403, HBrp - 9 5.915524866070, 6.000000000000, 13*0.0D+00/ HBrp - DATA Q_HBrp/ 40422 - 1 1.08658165D+00, 1.08938284D+00, 1.09532975D+00, 1.12078987D+00, HBrp - 2 1.16358111D+00, 1.23537500D+00, 1.35660006D+00, 1.53423639D+00, HBrp - 3 1.71114224D+00, 1.90039005D+00, 2.08724515D+00, 2.26082532D+00, HBrp - 4 2.40529400D+00, 2.70879688D+00, 2.93415876D+00, 3.26520564D+00, HBrp - 5 3.50804999D+00, 3.75228638D+00, 3.96512048D+00, 4.19130833D+00, HBrp - 6 4.51455296D+00, 4.68572116D+00, 4.87221516D+00, 5.05470483D+00, HBrp - 7 5.22623562D+00, 5.52830590D+00, 5.76185831D+00, 5.98171061D+00, HBrp - 8 6.18193469D+00, 6.37176658D+00, 6.72071127D+00, 6.97476215D+00, HBrp - 9 7.11965120D+00, 7.20727205D+00, 13*0.0D+00/ HBrp - DATA TQ_CdHp/ 40422 - 1 1.000000000000, 1.025300109135, 1.064700050777, 1.165899985640, CdHp - 2 1.442350111143, 1.803899808660, 2.236549987451, 2.406199981995, CdHp - 3 2.573550061831, 2.712549632953, 2.891325132637, 3.009500116535, CdHp - 4 3.128849870314, 3.382199758939, 3.632799762878, 3.712999740311, CdHp - 5 3.790799841712, 3.988874971058, 4.067125021937, 4.148574857075, CdHp - 6 4.246075138369, 4.359049807284, 4.461374817694, 4.604049694721, CdHp - 7 4.752149649977, 4.884275062018, 5.020150445784, 5.170649959348, CdHp - 8 5.320574823038, 5.586274824523, 5.791199760066, 5.921074902580, CdHp - 9 6.000000000000, 14*0.0D+00/ CdHp - DATA Q_CdHp/ 40422 - 1 1.94933573D-01, 2.12555759D-01, 2.40964132D-01, 3.18494581D-01, CdHp - 2 5.53524752D-01, 8.89434599D-01, 1.31020204D+00, 1.47794250D+00, CdHp - 3 1.64493873D+00, 1.78700659D+00, 1.98230863D+00, 2.12494768D+00, CdHp - 4 2.28339686D+00, 2.67365449D+00, 3.14354774D+00, 3.31607166D+00, CdHp - 5 3.49305624D+00, 3.96088444D+00, 4.14012195D+00, 4.31810855D+00, CdHp - 6 4.51898459D+00, 4.73875772D+00, 4.93133399D+00, 5.19623366D+00, CdHp - 7 5.46596264D+00, 5.69643212D+00, 5.91901067D+00, 6.14703288D+00, CdHp - 8 6.35631794D+00, 6.69263280D+00, 6.93067825D+00, 7.07506527D+00, CdHp - 9 7.16097529D+00, 14*0.0D+00/ CdHp - DATA TQ_HgHp/ 40422 - 1 1.000000000000, 1.025300109135, 1.064725051250, 1.165974986636, HgHp - 2 1.442425113332, 1.812750009801, 2.260225195150, 2.438449828734, HgHp - 3 2.618375149142, 2.767025000117, 2.929700230487, 3.121125119382, HgHp - 4 3.416124783670, 3.529099885108, 3.664550019129, 3.752174630872, HgHp - 5 3.845025266122, 4.009650162615, 4.084475132496, 4.165549872538, HgHp - 6 4.263374990119, 4.364824787854, 4.583475280038, 4.873800213361, HgHp - 7 5.218249898837, 5.700149831007, 5.882499706188, 6.000000000000, HgHp - 8 19*0.0D+00/ HgHp - DATA Q_HgHp/ 40422 - 1 1.70021363D-01, 1.86843896D-01, 2.14147312D-01, 2.89383648D-01, HgHp - 2 5.20517030D-01, 8.62402805D-01, 1.29684412D+00, 1.47295026D+00, HgHp - 3 1.65229153D+00, 1.80393097D+00, 1.98035834D+00, 2.21460481D+00, HgHp - 4 2.65291348D+00, 2.84800159D+00, 3.10478250D+00, 3.28629088D+00, HgHp - 5 3.49172240D+00, 3.87371587D+00, 4.04533355D+00, 4.22464562D+00, HgHp - 6 4.42931296D+00, 4.62747300D+00, 5.01044145D+00, 5.44703544D+00, HgHp - 7 5.89552292D+00, 6.44765701D+00, 6.64315190D+00, 6.76676978D+00, HgHp - 8 19*0.0D+00/ HgHp - DATA TQ_CHm/ 40422 - 1 1.000000000000, 1.030600116294, 1.078749890033, 1.194675159073, CHm - 2 1.341525186058, 1.481925070636, 1.711650089698, 1.925925031970, CHm - 3 2.178149913754, 2.449349911021, 2.640500258712, 2.818824900477, CHm - 4 3.243650103490, 3.430850155655, 3.700874991636, 3.797574675980, CHm - 5 3.895875311041, 4.025449727212, 4.160049856489, 4.254625052016, CHm - 6 4.347074927586, 4.533575090321, 4.760175194326, 4.875099988201, CHm - 7 4.990249828218, 5.141450104917, 5.310750281086, 5.557224918728, CHm - 8 5.835449952776, 5.935775280336, 6.000000000000, 16*0.0D+00/ CHm - DATA Q_CHm/ 40422 - 1 4.98559574D-01, 5.05215683D-01, 5.18406851D-01, 5.64575968D-01, CHm - 2 6.49196444D-01, 7.49282639D-01, 9.37211312D-01, 1.12872090D+00, CHm - 3 1.36558201D+00, 1.62818142D+00, 1.81632077D+00, 1.99445591D+00, CHm - 4 2.47284212D+00, 2.74197306D+00, 3.22493546D+00, 3.42722746D+00, CHm - 5 3.64682615D+00, 3.94711204D+00, 4.25240928D+00, 4.45404091D+00, CHm - 6 4.63845759D+00, 4.97508272D+00, 5.34093204D+00, 5.51815540D+00, CHm - 7 5.69386232D+00, 5.92251516D+00, 6.17264622D+00, 6.51607827D+00, CHm - 8 6.86898607D+00, 6.98829218D+00, 7.06284831D+00, 16*0.0D+00/ CHm - DATA TQ_OHm/ 40422 - 1 1.000000000000, 1.036174856766, 1.093899976454, 1.231600060529, OHm - 2 1.349099895251, 1.522575042123, 1.723399870455, 1.957324962936, OHm - 3 2.246950292554, 2.583325313592, 2.737200117298, 2.886799933124, OHm - 4 3.060200404878, 3.230124558349, 3.366425055934, 3.484974661424, OHm - 5 3.682649908369, 3.827900272068, 3.918824847101, 3.986399962189, OHm - 6 4.046049893938, 4.208300326049, 4.296574797885, 4.383224853150, OHm - 7 4.553775044653, 4.745800050244, 4.935025427919, 5.100400302988, OHm - 8 5.264075143751, 5.397400052876, 5.537000268996, 5.833450288871, OHm - 9 5.934675341633, 5.974375239497, 6.000000000000, 12*0.0D+00/ OHm - DATA Q_OHm/ 40422 - 1 6.22680030D-03, 9.50308443D-03, 1.73542890D-02, 5.36464169D-02, OHm - 2 1.06922598D-01, 2.16409712D-01, 3.71714730D-01, 5.74377299D-01, OHm - 3 8.43212543D-01, 1.16841283D+00, 1.31986752D+00, 1.46872293D+00, OHm - 4 1.64644528D+00, 1.83481823D+00, 2.00367266D+00, 2.16698549D+00, OHm - 5 2.47797989D+00, 2.74511402D+00, 2.93657505D+00, 3.09325670D+00, OHm - 6 3.24100379D+00, 3.66900518D+00, 3.90404577D+00, 4.12930301D+00, OHm - 7 4.55100880D+00, 4.99515909D+00, 5.41098512D+00, 5.75980640D+00, OHm - 8 6.08709915D+00, 6.33568454D+00, 6.57610487D+00, 7.02284233D+00, OHm - 9 7.15890073D+00, 7.21042757D+00, 7.24318784D+00, 12*0.0D+00/ OHm - DATA TQ_SiHm/ 40422 - 1 1.000000000000, 1.028275170166, 1.072325236019, 1.185074956409, SiHm - 2 1.335475056982, 1.498049946363, 1.824674886113, 2.281975158743, SiHm - 3 2.498225280396, 2.689499668368, 3.159099986356, 3.343674997670, SiHm - 4 3.587449631315, 3.721924934171, 3.844350128166, 3.995299948850, SiHm - 5 4.142049989071, 4.236900066220, 4.326850198038, 4.517824989907, SiHm - 6 4.703425188831, 4.811850111984, 4.911850240772, 5.188024921990, SiHm - 7 5.358374919434, 5.533825036154, 5.829125071912, 5.932474896658, SiHm - 8 6.000000000000, 18*0.0D+00/ SiHm - DATA Q_SiHm/ 40422 - 1 6.12503066D-01, 6.29800961D-01, 6.58358744D-01, 7.38802791D-01, SiHm - 2 8.58222566D-01, 9.97884664D-01, 1.29832235D+00, 1.74104278D+00, SiHm - 3 1.95473033D+00, 2.14634683D+00, 2.68823785D+00, 2.96739520D+00, SiHm - 4 3.41499509D+00, 3.69899959D+00, 3.97773905D+00, 4.33575062D+00, SiHm - 5 4.67505197D+00, 4.88021241D+00, 5.06245514D+00, 5.41400909D+00, SiHm - 6 5.72532898D+00, 5.90052874D+00, 6.05967772D+00, 6.48390672D+00, SiHm - 7 6.72812653D+00, 6.96301782D+00, 7.32484802D+00, 7.44373780D+00, SiHm - 8 7.51975438D+00, 18*0.0D+00/ SiHm - DATA TQ_HSm/ 40422 - 1 1.000000000000, 1.026275125966, 1.067250112402, 1.170400077909, HSm - 2 1.302499775399, 1.451449837664, 1.657649778686, 1.874699976827, HSm - 3 2.111650013997, 2.353599771716, 2.553650020331, 2.740249828240, HSm - 4 2.879149924638, 3.039350082880, 3.179125103234, 3.353924718196, HSm - 5 3.520750333622, 3.637874874821, 3.766225127898, 3.860974872353, HSm - 6 3.962324634401, 4.094125067585, 4.232300038487, 4.322050120321, HSm - 7 4.406124974938, 4.562724977502, 4.723525074993, 4.885575123572, HSm - 8 5.045100055648, 5.211449792102, 5.502924671924, 5.743750107272, HSm - 9 5.903724953808, 6.000000000000, 13*0.0D+00/ HSm - DATA Q_HSm/ 40422 - 1 8.15642300D-02, 9.43124492D-02, 1.16054858D-01, 1.79451724D-01, HSm - 2 2.74324667D-01, 3.93779197D-01, 5.73279740D-01, 7.73328455D-01, HSm - 3 9.99451385D-01, 1.23527234D+00, 1.43259412D+00, 1.61843957D+00, HSm - 4 1.75983794D+00, 1.93234511D+00, 2.09805988D+00, 2.33301751D+00, HSm - 5 2.58977978D+00, 2.79028547D+00, 3.03214372D+00, 3.22832866D+00, HSm - 6 3.45463660D+00, 3.76224616D+00, 4.07410827D+00, 4.25986493D+00, HSm - 7 4.41926592D+00, 4.68058100D+00, 4.91103311D+00, 5.11831031D+00, HSm - 8 5.30810848D+00, 5.49721814D+00, 5.81540353D+00, 6.06980505D+00, HSm - 9 6.23585385D+00, 6.33493424D+00, 13*0.0D+00/ HSm - DATA TQ_CN/ 40422 - 1 1.000000000000, 1.083950024392, 1.213700122697, 1.592825151748, CN - 2 1.943875144283, 2.328125233223, 2.532150192655, 2.723750111186, CN - 3 3.000924845302, 3.135300179182, 3.283150167783, 3.434200240881, CN - 4 3.616175019369, 3.846899949755, 3.992600299459, 4.141300118183, CN - 5 4.219925241355, 4.298974976079, 4.434100222325, 4.499500093017, CN - 6 4.571124925460, 4.648474868077, 4.726250173074, 4.897325061972, CN - 7 5.094375133710, 5.360349723545, 5.552599794018, 5.773499865551, CN - 8 5.909699907638, 5.964800109124, 6.000000000000, 16*0.0D+00/ CN - DATA Q_CN/ 40422 - 1 9.06110401D-01, 9.83012603D-01, 1.10426449D+00, 1.46927648D+00, CN - 2 1.81478356D+00, 2.19653350D+00, 2.40008055D+00, 2.59310013D+00, CN - 3 2.89279269D+00, 3.05786385D+00, 3.26000711D+00, 3.49155362D+00, CN - 4 3.81043585D+00, 4.28588017D+00, 4.62825489D+00, 5.02378007D+00, CN - 5 5.26011167D+00, 5.51777407D+00, 5.98348768D+00, 6.20668903D+00, CN - 6 6.44127072D+00, 6.67904480D+00, 6.90033291D+00, 7.32790432D+00, CN - 7 7.73841600D+00, 8.19413425D+00, 8.47470786D+00, 8.76306279D+00, CN - 8 8.92792845D+00, 8.99248534D+00, 9.03317144D+00, 16*0.0D+00/ CN - DATA TQ_CO/ 40422 - 1 1.000000000000, 1.083400010734, 1.212250100942, 1.571275191751, CO - 2 1.953749883738, 2.395400383375, 2.568499948128, 2.724100181633, CO - 3 2.949574880861, 3.118650097431, 3.361624996667, 3.583275338421, CO - 4 3.743175202569, 3.829175062398, 3.913125285889, 3.987175135702, CO - 5 4.055275261044, 4.135925079050, 4.196925112637, 4.248400291087, CO - 6 4.299125010359, 4.366725142225, 4.445749844254, 4.513525030118, CO - 7 4.583700241192, 4.667549550217, 4.750749879375, 4.951875202714, CO - 8 5.152325098190, 5.404724771528, 5.581350219288, 5.785800016340, CO - 9 5.914799987768, 5.966774860430, 6.000000000000, 12*0.0D+00/ CO - DATA Q_CO/ 40422 - 1 5.98521465D-01, 6.74795178D-01, 7.95042026D-01, 1.14015091D+00, CO - 2 1.51636285D+00, 1.95532638D+00, 2.12812210D+00, 2.28475320D+00, CO - 3 2.52295605D+00, 2.72260766D+00, 3.05628188D+00, 3.40910497D+00, CO - 4 3.68815548D+00, 3.84573924D+00, 4.00496120D+00, 4.15174433D+00, CO - 5 4.29637646D+00, 4.49120402D+00, 4.66656375D+00, 4.83846077D+00, CO - 6 5.02860069D+00, 5.30487382D+00, 5.63968664D+00, 5.92041677D+00, CO - 7 6.19541452D+00, 6.49819670D+00, 6.77039066D+00, 7.32632082D+00, CO - 8 7.76914072D+00, 8.21962043D+00, 8.48671839D+00, 8.76255812D+00, CO - 9 8.92328637D+00, 8.98578893D+00, 9.02515607D+00, 12*0.0D+00/ CO - DATA TQ_CF/ 40422 - 1 1.000000000000, 1.023525053723, 1.060099954720, 1.153900181318, CF - 2 1.399975093876, 1.747024940059, 2.156500072862, 2.302624809573, CF - 3 2.452250273758, 2.588249774347, 2.809050215621, 2.956275196234, CF - 4 3.103999698371, 3.558075007343, 3.770900305689, 3.970975104322, CF - 5 4.074874814916, 4.180000303076, 4.316224840743, 4.474200202289, CF - 6 4.638274976658, 4.803024886830, 5.082775419659, 5.217324764895, CF - 7 5.367125214926, 5.601725098906, 5.781500040728, 5.918199690242, CF - 8 6.000000000000, 18*0.0D+00/ CF - DATA Q_CF/ 40422 - 1 1.41007672D+00, 1.42773014D+00, 1.45575336D+00, 1.53051688D+00, CF - 2 1.74200495D+00, 2.06379285D+00, 2.46070542D+00, 2.60465763D+00, CF - 3 2.75334715D+00, 2.89153246D+00, 3.13363051D+00, 3.31642370D+00, CF - 4 3.52128765D+00, 4.27722723D+00, 4.68826153D+00, 5.11730591D+00, CF - 5 5.36358753D+00, 5.63014924D+00, 5.99056706D+00, 6.40034197D+00, CF - 6 6.78798631D+00, 7.12695108D+00, 7.59815276D+00, 7.79033972D+00, CF - 7 7.98718662D+00, 8.27140528D+00, 8.47612141D+00, 8.62657436D+00, CF - 8 8.71494099D+00, 18*0.0D+00/ CF - DATA TQ_SiC/ 40422 - 1 1.000000000000, 1.063600029983, 1.162649913817, 1.424100160351, SiC - 2 1.703824900000, 2.070724838584, 2.324124967636, 2.464475035209, SiC - 3 2.690224632443, 2.831500249184, 2.988150073227, 3.154824759309, SiC - 4 3.346250078717, 3.444474778040, 3.544725008818, 3.794925071291, SiC - 5 3.904824765169, 4.014600253667, 4.311350182795, 4.534025009665, SiC - 6 4.725000390741, 4.952900271022, 5.186725134115, 5.505550021729, SiC - 7 5.708050360349, 5.851725091276, 5.943749900953, 6.000000000000, SiC - 8 19*0.0D+00/ SiC - DATA Q_SiC/ 40422 - 1 1.41052902D+00, 1.46738606D+00, 1.55768673D+00, 1.80360829D+00, SiC - 2 2.07435710D+00, 2.43558087D+00, 2.68761662D+00, 2.83017486D+00, SiC - 3 3.07675346D+00, 3.25048123D+00, 3.46498860D+00, 3.71907304D+00, SiC - 4 4.04641090D+00, 4.23136766D+00, 4.43233235D+00, 4.97362696D+00, SiC - 5 5.21969941D+00, 5.46545402D+00, 6.11524221D+00, 6.57581514D+00, SiC - 6 6.93932760D+00, 7.32540494D+00, 7.67023265D+00, 8.07831178D+00, SiC - 7 8.31321808D+00, 8.47257200D+00, 8.57230590D+00, 8.63254293D+00, SiC - 8 19*0.0D+00/ SiC - DATA TQ_CP/ 40422 - 1 1.000000000000, 1.078124874975, 1.198725024083, 1.539199946425, CP - 2 2.152425147651, 2.417599540328, 2.558675138684, 2.802349785417, CP - 3 2.948550050470, 3.135600127397, 3.232500064474, 3.359774675747, CP - 4 3.465000143580, 3.603424810926, 3.716174962406, 3.824224927042, CP - 5 4.088374812124, 4.161175095078, 4.232850023475, 4.328625151178, CP - 6 4.431475056351, 4.564099742842, 4.694074854346, 5.034724904961, CP - 7 5.180650204170, 5.336924726574, 5.607475086995, 5.855899722108, CP - 8 6.000000000000, 18*0.0D+00/ CP - DATA Q_CP/ 40422 - 1 1.25884470D+00, 1.33422297D+00, 1.45145088D+00, 1.78622874D+00, CP - 2 2.39596444D+00, 2.66127123D+00, 2.80514318D+00, 3.07367887D+00, CP - 3 3.25696701D+00, 3.52228149D+00, 3.67480201D+00, 3.89490587D+00, CP - 4 4.09842272D+00, 4.39962885D+00, 4.66959611D+00, 4.94276827D+00, CP - 5 5.65158994D+00, 5.85657204D+00, 6.06027980D+00, 6.32963319D+00, CP - 6 6.60574630D+00, 6.92832167D+00, 7.20178391D+00, 7.75018229D+00, CP - 7 7.93765361D+00, 8.12318632D+00, 8.42556978D+00, 8.69226538D+00, CP - 8 8.84383902D+00, 18*0.0D+00/ CP - DATA TQ_CS/ 40422 - 1 1.000000000000, 1.132800177500, 1.338825127736, 2.016850034928, CS - 2 2.222624863515, 2.410825026288, 2.593024852678, 2.806600034961, CS - 3 2.941874981537, 3.075099832316, 3.364349864141, 3.526499939894, CS - 4 3.607974996896, 3.688024919073, 3.763024909798, 3.830600055073, CS - 5 3.909474933426, 3.969500159094, 4.027525148537, 4.080650070619, CS - 6 4.165199930274, 4.233449921264, 4.302924869808, 4.368025221826, CS - 7 4.464250004029, 4.547224722427, 4.742150225683, 4.879274973025, CS - 8 5.022724989915, 5.159049995112, 5.298974966532, 5.574249940441, CS - 9 5.798499866025, 5.923049774146, 6.000000000000, 12*0.0D+00/ CS - DATA Q_CS/ 40422 - 1 9.46842465D-01, 1.07513191D+00, 1.27640986D+00, 1.94836457D+00, CS - 2 2.15361044D+00, 2.34192038D+00, 2.52782263D+00, 2.76337035D+00, CS - 3 2.93077992D+00, 3.11276521D+00, 3.56479704D+00, 3.84723067D+00, CS - 4 3.99585911D+00, 4.14670667D+00, 4.29461971D+00, 4.43812229D+00, CS - 5 4.62929352D+00, 4.80234344D+00, 4.99868895D+00, 5.20317591D+00, CS - 6 5.56238969D+00, 5.86240391D+00, 6.15985489D+00, 6.42253930D+00, CS - 7 6.77470807D+00, 7.04257101D+00, 7.55736435D+00, 7.84557461D+00, CS - 8 8.10294659D+00, 8.31881968D+00, 8.52020698D+00, 8.87659890D+00, CS - 9 9.14099664D+00, 9.28104896D+00, 9.36573323D+00, 12*0.0D+00/ CS - DATA TQ_CCl/ 40422 - 1 1.000000000000, 1.041224986514, 1.105825027363, 1.264074856313, CCl - 2 1.572175204653, 1.828449872021, 2.137274839138, 2.257774747675, CCl - 3 2.398124924793, 2.528025048700, 2.661100087512, 2.868200177368, CCl - 4 3.039850004889, 3.168174676510, 3.287475366957, 3.580375007212, CCl - 5 3.783175151758, 3.908850039620, 4.025274690889, 4.198275101589, CCl - 6 4.326000016987, 4.499125155137, 4.671549822978, 4.976275175510, CCl - 7 5.299725120031, 5.585424964435, 5.839500033026, 5.937025073247, CCl - 8 6.000000000000, 18*0.0D+00/ CCl - DATA Q_CCl/ 40422 - 1 1.36150476D+00, 1.39786497D+00, 1.45578838D+00, 1.60183373D+00, CCl - 2 1.89903237D+00, 2.15697529D+00, 2.48739168D+00, 2.62667348D+00, CCl - 3 2.79491066D+00, 2.95136887D+00, 3.10978462D+00, 3.36015368D+00, CCl - 4 3.58542334D+00, 3.77100699D+00, 3.95822335D+00, 4.47295748D+00, CCl - 5 4.86817496D+00, 5.12751777D+00, 5.37594590D+00, 5.74964966D+00, CCl - 6 6.01763986D+00, 6.35555253D+00, 6.65671275D+00, 7.11118795D+00, CCl - 7 7.51864715D+00, 7.84238125D+00, 8.11485805D+00, 8.21706898D+00, CCl - 8 8.28256123D+00, 18*0.0D+00/ CCl - DATA TQ_CSe/ 40422 - 1 1.000000000000, 1.117749839710, 1.299400160136, 1.939150031430, CSe - 2 2.288150266532, 2.465825002136, 2.745499995311, 2.934575324415, CSe - 3 3.133774977177, 3.369075042899, 3.569449778786, 3.668024662874, CSe - 4 3.753299748293, 3.878699835753, 3.966174952055, 4.051199983369, CSe - 5 4.134050035998, 4.290499857675, 4.368600120010, 4.454749966368, CSe - 6 4.547224722427, 4.641450093503, 4.819124844204, 5.087699652225, CSe - 7 5.346200072662, 5.590075139145, 5.779349822548, 5.917399552706, CSe - 8 6.000000000000, 18*0.0D+00/ CSe - DATA Q_CSe/ 40422 - 1 1.09575852D+00, 1.21066352D+00, 1.38920051D+00, 2.02441237D+00, CSe - 2 2.37301283D+00, 2.55320723D+00, 2.86227732D+00, 3.10672244D+00, CSe - 3 3.40135133D+00, 3.79290574D+00, 4.15628418D+00, 4.34439711D+00, CSe - 4 4.51373483D+00, 4.78130479D+00, 4.98839248D+00, 5.21011258D+00, CSe - 5 5.44450667D+00, 5.91455897D+00, 6.14902290D+00, 6.39871591D+00, CSe - 6 6.65144293D+00, 6.89004783D+00, 7.28748945D+00, 7.77771139D+00, CSe - 7 8.16199400D+00, 8.47624623D+00, 8.69986815D+00, 8.85544450D+00, CSe - 8 8.94625990D+00, 18*0.0D+00/ CSe - DATA TQ_CBr/ 40422 - 1 1.000000000000, 1.066400091264, 1.169250049651, 1.448675038492, CBr - 2 1.729725015737, 2.048799932827, 2.212299638941, 2.369774924412, CBr - 3 2.691049808088, 2.815799764852, 2.950524924154, 3.149324721045, CBr - 4 3.394800417730, 3.627374592885, 3.914799996606, 4.167799615445, CBr - 5 4.305100286489, 4.441299846472, 4.637299846927, 4.831875346542, CBr - 6 4.977924897448, 5.117450286105, 5.407875198132, 5.648099925000, CBr - 7 5.827750286256, 5.934450295180, 6.000000000000, 20*0.0D+00/ CBr - DATA Q_CBr/ 40422 - 1 1.79274961D+00, 1.85342983D+00, 1.94895794D+00, 2.21532473D+00, CBr - 2 2.48945536D+00, 2.80456589D+00, 2.96696378D+00, 3.12438154D+00, CBr - 3 3.46540314D+00, 3.61555731D+00, 3.79372034D+00, 4.08730688D+00, CBr - 4 4.49260515D+00, 4.90791248D+00, 5.44742144D+00, 5.93641335D+00, CBr - 5 6.20489994D+00, 6.47140156D+00, 6.84729872D+00, 7.19736743D+00, CBr - 6 7.43843652D+00, 7.65063914D+00, 8.04407837D+00, 8.33385923D+00, CBr - 7 8.53698667D+00, 8.65381197D+00, 8.72448752D+00, 20*0.0D+00/ CBr - DATA TQ_RhC/ 40422 - 1 1.000000000000, 1.135050226147, 1.354775019330, 2.005075111100, RhC - 2 2.192225066270, 2.365149813892, 2.765625248118, 2.943449958082, RhC - 3 3.105049543172, 3.234074800128, 3.361950069181, 3.593549961769, RhC - 4 3.695099726148, 3.804900271449, 3.939949610863, 4.061825121652, RhC - 5 4.234524738137, 4.352874916305, 4.437025090599, 4.523849808604, RhC - 6 4.699874844172, 5.008374885098, 5.162075279111, 5.323050141966, RhC - 7 5.599225228193, 5.864849784277, 6.000000000000, 20*0.0D+00/ RhC - DATA Q_RhC/ 40422 - 1 1.37692907D+00, 1.50862290D+00, 1.72470657D+00, 2.37081115D+00, RhC - 2 2.55762803D+00, 2.73104709D+00, 3.16597770D+00, 3.39729420D+00, RhC - 3 3.63395107D+00, 3.83998375D+00, 4.05876070D+00, 4.50423644D+00, RhC - 4 4.72866880D+00, 4.99594738D+00, 5.35918561D+00, 5.71308477D+00, RhC - 5 6.23081627D+00, 6.57378789D+00, 6.80228376D+00, 7.02066237D+00, RhC - 6 7.40535039D+00, 7.92178206D+00, 8.12978973D+00, 8.32849455D+00, RhC - 7 8.64472420D+00, 8.93319582D+00, 9.07628340D+00, 20*0.0D+00/ RhC - DATA TQ_IrC/ 40422 - 1 1.000000000000, 1.059949951343, 1.153200169694, 1.397475030300, IrC - 2 1.698900004021, 2.035024857199, 2.221849943150, 2.386524968066, IrC - 3 2.638099935023, 2.781500050552, 2.942550103813, 3.108824858554, IrC - 4 3.291999630811, 3.483149977166, 3.612500175503, 3.760150198591, IrC - 5 3.874400089687, 3.990174814609, 4.102999881366, 4.243775112399, IrC - 6 4.397075102293, 4.485274723133, 4.572000111285, 4.744974882566, IrC - 7 5.053324943006, 5.195549820305, 5.349725327247, 5.615149813631, IrC - 8 5.873550227959, 6.000000000000, 17*0.0D+00/ IrC - DATA Q_IrC/ 40422 - 1 1.79867390D+00, 1.84915572D+00, 1.92996152D+00, 2.15165061D+00, IrC - 2 2.43795670D+00, 2.76594692D+00, 2.95042657D+00, 3.11457151D+00, IrC - 3 3.37780177D+00, 3.54468163D+00, 3.75418916D+00, 3.99677445D+00, IrC - 4 4.29230632D+00, 4.62792074D+00, 4.87261680D+00, 5.18225667D+00, IrC - 5 5.45679344D+00, 5.77123296D+00, 6.10652983D+00, 6.54324208D+00, IrC - 6 7.00597422D+00, 7.25253893D+00, 7.47597797D+00, 7.86146050D+00, IrC - 7 8.37998647D+00, 8.57133156D+00, 8.76083532D+00, 9.06435593D+00, IrC - 8 9.34562345D+00, 9.47999408D+00, 17*0.0D+00/ IrC - DATA TQ_PtC/ 40422 - 1 1.000000000000, 1.129775115347, 1.338675123079, 1.973749883420, PtC - 2 2.166349732648, 2.349025173758, 2.477699931038, 2.760750102684, PtC - 3 2.965825021096, 3.148524860406, 3.314949592084, 3.469400122931, PtC - 4 3.562200042180, 3.660174891961, 3.737700140372, 3.823175104682, PtC - 5 3.932649908802, 4.036625198466, 4.175575099427, 4.322300170593, PtC - 6 4.418049666888, 4.513099938580, 4.607300047610, 4.703275213609, PtC - 7 5.006499862232, 5.159974838384, 5.321975122668, 5.554475193968, PtC - 8 5.852799916022, 5.941199834529, 6.000000000000, 16*0.0D+00/ PtC - DATA Q_PtC/ 40422 - 1 1.12976940D+00, 1.25669072D+00, 1.46247156D+00, 2.09374611D+00, PtC - 2 2.28600446D+00, 2.46903043D+00, 2.60012733D+00, 2.91416490D+00, PtC - 3 3.18249870D+00, 3.45540980D+00, 3.72910251D+00, 4.00335695D+00, PtC - 4 4.18071387D+00, 4.38474635D+00, 4.56358235D+00, 4.78263671D+00, PtC - 5 5.09763311D+00, 5.42607018D+00, 5.88595259D+00, 6.35920733D+00, PtC - 6 6.64439330D+00, 6.90266370D+00, 7.13261645D+00, 7.34100286D+00, PtC - 7 7.85934426D+00, 8.06713695D+00, 8.26577716D+00, 8.53139213D+00, PtC - 8 8.85551586D+00, 8.94929621D+00, 9.01122751D+00, 16*0.0D+00/ PtC - DATA TQ_CNp/ 40422 - 1 1.000000000000, 1.066300088777, 1.169675060037, 1.449374917188, CNp - 2 1.846424834165, 2.285850031917, 2.539600026895, 2.654549796778, CNp - 3 2.765750225976, 2.967199781509, 3.166749655093, 3.323500056177, CNp - 4 3.451675150350, 3.574774838842, 3.673249800814, 3.803424961435, CNp - 5 3.887199853808, 3.978274841742, 4.090250121149, 4.192975025751, CNp - 6 4.346150080952, 4.463274794265, 4.542674565592, 4.619674925742, CNp - 7 4.764375203522, 5.053224920758, 5.193724911906, 5.335200012309, CNp - 8 5.597799924271, 5.814399688076, 5.928800046370, 6.000000000000, CNp - 9 15*0.0D+00/ CNp - DATA Q_CNp/ 40422 - 1 6.05934651D-01, 6.66568257D-01, 7.62692301D-01, 1.02965643D+00, CNp - 2 1.41834981D+00, 1.85435244D+00, 2.10749170D+00, 2.22294117D+00, CNp - 3 2.33651818D+00, 2.55515572D+00, 2.80236603D+00, 3.02714486D+00, CNp - 4 3.23871284D+00, 3.47314156D+00, 3.68473847D+00, 3.99321870D+00, CNp - 5 4.20554491D+00, 4.44720343D+00, 4.76123237D+00, 5.06633159D+00, CNp - 6 5.53515759D+00, 5.87954398D+00, 6.09625884D+00, 6.29083377D+00, CNp - 7 6.61493044D+00, 7.13092841D+00, 7.33914980D+00, 7.53123588D+00, CNp - 8 7.85708194D+00, 8.10622963D+00, 8.23292683D+00, 8.31045121D+00, CNp - 9 15*0.0D+00/ CNp - DATA TQ_COp/ 40422 - 1 1.000000000000, 1.084050026875, 1.214000125724, 1.578574881753, COp - 2 1.938250023070, 2.338224784654, 2.525299685375, 2.697925165522, COp - 3 2.959000206920, 3.097124916246, 3.266975009136, 3.454300042465, COp - 4 3.584875065627, 3.723149980750, 3.879099922962, 3.961824723075, COp - 5 4.047174702801, 4.138500021081, 4.225075362802, 4.366425075427, COp - 6 4.433024992865, 4.502549597444, 4.600050393127, 4.693299987196, COp - 7 4.870424995216, 5.057074947606, 5.233449908948, 5.696750069050, COp - 8 5.883349880291, 5.954450021741, 6.000000000000, 16*0.0D+00/ COp - DATA Q_COp/ 40422 - 1 8.90537544D-01, 9.67240937D-01, 1.08833401D+00, 1.43858465D+00, COp - 2 1.79219594D+00, 2.18945343D+00, 2.37602316D+00, 2.54917966D+00, COp - 3 2.82361394D+00, 2.98504658D+00, 3.20736234D+00, 3.48533739D+00, COp - 4 3.69861069D+00, 3.94367182D+00, 4.25635618D+00, 4.44569301D+00, COp - 5 4.66225464D+00, 4.91867751D+00, 5.18220816D+00, 5.63414307D+00, COp - 6 5.84555721D+00, 6.05917903D+00, 6.34146350D+00, 6.59007332D+00, COp - 7 7.00749932D+00, 7.38455595D+00, 7.69729492D+00, 8.37969752D+00, COp - 8 8.61491488D+00, 8.70080679D+00, 8.75503392D+00, 16*0.0D+00/ COp - DATA TQ_CNm/ 40422 - 1 1.000000000000, 1.080049921513, 1.203424894072, 1.556799864582, CNm - 2 1.887074870908, 2.240949983970, 2.460599930534, 2.662525371794, CNm - 3 2.970400204335, 3.097874933006, 3.234474732992, 3.395375395053, CNm - 4 3.773049932421, 3.978574791405, 4.165474884910, 4.270675341768, CNm - 5 4.368625115583, 4.523824812417, 4.640350278912, 4.766575076982, CNm - 6 4.883874975818, 5.183300056844, 5.306924980916, 5.441774945691, CNm - 7 5.637774859744, 5.879825064609, 6.000000000000, 20*0.0D+00/ CNm - DATA Q_CNm/ 40422 - 1 6.05080405D-01, 6.78380071D-01, 7.93542302D-01, 1.13309212D+00, CNm - 2 1.45756933D+00, 1.80869764D+00, 2.02758986D+00, 2.22991180D+00, CNm - 3 2.55645489D+00, 2.70916365D+00, 2.88965689D+00, 3.12574103D+00, CNm - 4 3.76760668D+00, 4.16000632D+00, 4.54663506D+00, 4.78240892D+00, CNm - 5 5.01499068D+00, 5.39550131D+00, 5.67070591D+00, 5.94207193D+00, CNm - 6 6.16467866D+00, 6.62238881D+00, 6.77965352D+00, 6.93958765D+00, CNm - 7 7.15980098D+00, 7.42149085D+00, 7.54884118D+00, 20*0.0D+00/ CNm - DATA TQ_CSm/ 40422 - 1 1.000000000000, 1.066800101211, 1.170450079150, 1.450549819798, CSm - 2 1.757400171577, 2.104074698267, 2.286150095007, 2.458350318109, CSm - 3 2.778949900192, 2.906174980639, 3.045525000236, 3.209500107167, CSm - 4 3.383849986605, 3.616650114383, 3.827125256558, 4.020400406273, CSm - 5 4.116950177532, 4.225550283860, 4.331500254882, 4.440749729517, CSm - 6 4.540724849492, 4.664025119574, 4.793174686549, 5.117025196892, CSm - 7 5.251324767016, 5.397675006307, 5.642049995168, 5.861449965210, CSm - 8 6.000000000000, 18*0.0D+00/ CSm - DATA Q_CSm/ 40422 - 1 1.59892640D+00, 1.65628207D+00, 1.74781363D+00, 2.00639441D+00, CSm - 2 2.30115014D+00, 2.64139421D+00, 2.82175770D+00, 2.99364394D+00, CSm - 3 3.33404046D+00, 3.48764869D+00, 3.67338636D+00, 3.91603792D+00, CSm - 4 4.20004727D+00, 4.61385016D+00, 5.01648545D+00, 5.41129214D+00, CSm - 5 5.62084773D+00, 5.86919066D+00, 6.12272949D+00, 6.38713990D+00, CSm - 6 6.62090802D+00, 6.88646140D+00, 7.13151582D+00, 7.61731512D+00, CSm - 7 7.78390819D+00, 7.95403496D+00, 8.22445127D+00, 8.45950012D+00, CSm - 8 8.60539482D+00, 18*0.0D+00/ CSm - DATA TQ_BN/ 40422 - 1 1.000000000000, 1.024775096294, 1.063325024785, 1.162024896987, BN - 2 1.422150118311, 1.770849996564, 2.214900133882, 2.384575133240, BN - 3 2.548924962254, 2.845275208799, 2.967424742303, 3.096924949389, BN - 4 3.564099719700, 3.758649946382, 3.931675022785, 4.043574761155, BN - 5 4.146625179691, 4.306100117993, 4.434850382413, 4.584550094439, BN - 6 4.724300240894, 5.042324586198, 5.185175381790, 5.331450225572, BN - 7 5.598175004250, 5.811800118494, 5.928399962022, 6.000000000000, BN - 8 19*0.0D+00/ BN - DATA Q_BN/ 40422 - 1 1.53545248D+00, 1.55304358D+00, 1.58114953D+00, 1.65677563D+00, BN - 2 1.87551126D+00, 2.19595283D+00, 2.62533896D+00, 2.79250904D+00, BN - 3 2.95624316D+00, 3.27147895D+00, 3.41866810D+00, 3.59035135D+00, BN - 4 4.34368404D+00, 4.71214500D+00, 5.07293983D+00, 5.33105970D+00, BN - 5 5.58768229D+00, 6.00276105D+00, 6.32640805D+00, 6.66365917D+00, BN - 6 6.93290354D+00, 7.41287399D+00, 7.59206478D+00, 7.76430356D+00, BN - 7 8.06259718D+00, 8.29273264D+00, 8.41601615D+00, 8.49105430D+00, BN - 8 19*0.0D+00/ BN - DATA TQ_NO/ 40422 - 1 1.000000000000, 1.022950034141, 1.058799925867, 1.149575087727, NO - 2 1.396525007209, 1.663724941764, 1.781250003130, 1.904650210385, NO - 3 2.146275231530, 2.267224980940, 2.393250085259, 2.545899920294, NO - 4 2.679800265182, 2.880849966609, 3.026149871677, 3.223975171686, NO - 5 3.411200090582, 3.613275054240, 3.785674988018, 3.877574590479, NO - 6 3.958375324103, 4.056725012497, 4.130824988713, 4.198000148887, NO - 7 4.258374884330, 4.353949734018, 4.433125014210, 4.499175146854, NO - 8 4.569974690736, 4.661875245447, 4.755625014387, 4.956625287180, NO - 9 5.414550045226, 5.597749913607, 5.787800318946, 5.915574857714, NO - A 5.967199790623, 6.000000000000, 9*0.0D+00/ NO - DATA Q_NO/ 40422 - 1 1.05059160D+00, 1.06671336D+00, 1.09254731D+00, 1.16118171D+00, NO - 2 1.36658126D+00, 1.61790238D+00, 1.74229196D+00, 1.88341439D+00, NO - 3 2.18045805D+00, 2.33174849D+00, 2.48703960D+00, 2.67005142D+00, NO - 4 2.82659913D+00, 3.06275359D+00, 3.24380015D+00, 3.51621434D+00, NO - 5 3.80554094D+00, 4.14987679D+00, 4.46703793D+00, 4.64552251D+00, NO - 6 4.81051207D+00, 5.02870036D+00, 5.21262180D+00, 5.39751121D+00, NO - 7 5.57792853D+00, 5.88258795D+00, 6.14094505D+00, 6.35322099D+00, NO - 8 6.57310345D+00, 6.84306858D+00, 7.09883652D+00, 7.58219579D+00, NO - 9 8.41730687D+00, 8.67969222D+00, 8.92496131D+00, 9.07858526D+00, NO - A 9.13865639D+00, 9.17631158D+00, 9*0.0D+00/ NO - DATA TQ_NF/ 40422 - 1 1.000000000000, 1.072525235765, 1.184474939592, 1.497424932267, NF - 2 2.091174952172, 2.241900178104, 2.395400383375, 2.529824743784, NF - 3 2.741200032871, 2.875324953072, 3.019525351513, 3.236625006691, NF - 4 3.444574760105, 3.640600231708, 3.823999965108, 3.925525104007, NF - 5 4.027050059308, 4.165274917902, 4.319974712208, 4.490374844774, NF - 6 4.670749958954, 4.854549617867, 5.027775100588, 5.165374895610, NF - 7 5.307949976031, 5.577775300355, 5.816749968006, 5.929250141262, NF - 8 6.000000000000, 18*0.0D+00/ NF - DATA Q_NF/ 40422 - 1 1.26571783D+00, 1.33436545D+00, 1.44148063D+00, 1.74603786D+00, NF - 2 2.33406778D+00, 2.48435668D+00, 2.63821744D+00, 2.77566137D+00, NF - 3 3.00763361D+00, 3.17253348D+00, 3.36927820D+00, 3.70384786D+00, NF - 4 4.06336732D+00, 4.43693967D+00, 4.82651169D+00, 5.06337370D+00, NF - 5 5.31447643D+00, 5.66761489D+00, 6.05165386D+00, 6.43399417D+00, NF - 6 6.78322921D+00, 7.08588453D+00, 7.33281576D+00, 7.51055397D+00, NF - 7 7.68356054D+00, 7.99253636D+00, 8.25383594D+00, 8.37400949D+00, NF - 8 8.44882856D+00, 18*0.0D+00/ NF - DATA TQ_AlN/ 40422 - 1 1.000000000000, 1.058374916452, 1.148975074308, 1.390799878982, AlN - 2 1.650075099157, 1.942875131742, 2.087424624443, 2.229699594743, AlN - 3 2.553650020331, 2.682249928074, 2.816849987543, 2.982875010803, AlN - 4 3.379975099294, 3.609674711546, 3.798024770940, 3.922399677935, AlN - 5 4.040524878284, 4.204325038597, 4.354899572928, 4.485974873551, AlN - 6 4.619924882163, 4.806450062685, 5.000899851760, 5.139300179916, AlN - 7 5.286050072873, 5.480249581830, 5.712974724219, 5.886399992647, AlN - 8 6.000000000000, 18*0.0D+00/ AlN - DATA Q_AlN/ 40422 - 1 1.91120038D+00, 1.96371476D+00, 2.04662355D+00, 2.27423821D+00, AlN - 2 2.52493340D+00, 2.81264640D+00, 2.95581739D+00, 3.09784244D+00, AlN - 3 3.44234788D+00, 3.59833084D+00, 3.77825493D+00, 4.02406824D+00, AlN - 4 4.70104781D+00, 5.13535592D+00, 5.51162599D+00, 5.77251419D+00, AlN - 5 6.03145152D+00, 6.40021125D+00, 6.72675959D+00, 6.98725121D+00, AlN - 6 7.22742724D+00, 7.52188311D+00, 7.79018832D+00, 7.96483478D+00, AlN - 7 8.14039918D+00, 8.36249587D+00, 8.61809499D+00, 8.80317366D+00, AlN - 8 8.92252335D+00, 18*0.0D+00/ AlN - DATA TQ_SiN/ 40422 - 1 1.000000000000, 1.134000208651, 1.346899839177, 2.003149722771, SiN - 2 2.204150066878, 2.394400325282, 2.536025073344, 2.734249767262, SiN - 3 2.878124706896, 3.026124866288, 3.535199900398, 3.740549887446, SiN - 4 3.933125016622, 4.044274914015, 4.148374889510, 4.311900092696, SiN - 5 4.440524681672, 4.586224823755, 4.722174908043, 5.050800062545, SiN - 6 5.194074854661, 5.344325123830, 5.611549987463, 5.870324961152, SiN - 7 6.000000000000, 22*0.0D+00/ SiN - DATA Q_SiN/ 40422 - 1 1.29609028D+00, 1.42604412D+00, 1.63462089D+00, 2.28565101D+00, SiN - 2 2.48619010D+00, 2.67680196D+00, 2.82153592D+00, 3.03807521D+00, SiN - 3 3.21359414D+00, 3.41464850D+00, 4.25445397D+00, 4.64550152D+00, SiN - 4 5.04705957D+00, 5.30488789D+00, 5.56625210D+00, 5.99642351D+00, SiN - 5 6.32247107D+00, 6.65242702D+00, 6.91532158D+00, 7.40558632D+00, SiN - 6 7.58011854D+00, 7.75149565D+00, 8.04250724D+00, 8.31613547D+00, SiN - 7 8.45122828D+00, 22*0.0D+00/ SiN - DATA TQ_PN/ 40422 - 1 1.000000000000, 1.132725175553, 1.340050164929, 2.016675063698, PN - 2 2.236174912037, 2.433125010794, 2.594025065858, 2.824349915559, PN - 3 2.990649907765, 3.159174973428, 3.433650126919, 3.682149933953, PN - 4 3.785249893585, 3.897325056600, 3.993850083398, 4.099425270156, PN - 5 4.195249756523, 4.295100051247, 4.428049889045, 4.498225304224, PN - 6 4.575149826570, 4.715850012160, 4.856549878360, 5.137674832232, PN - 7 5.268350106199, 5.401499938107, 5.639850320168, 5.854974528276, PN - 8 5.943699909275, 6.000000000000, 17*0.0D+00/ PN - DATA Q_PN/ 40422 - 1 9.64247140D-01, 1.09264857D+00, 1.29539677D+00, 1.96620774D+00, PN - 2 2.18516433D+00, 2.38225846D+00, 2.54615830D+00, 2.79921034D+00, PN - 3 3.00750118D+00, 3.24572548D+00, 3.68846317D+00, 4.13646679D+00, PN - 4 4.33336218D+00, 4.55534717D+00, 4.75591569D+00, 4.99176430D+00, PN - 5 5.22789727D+00, 5.49898443D+00, 5.88427240D+00, 6.08680727D+00, PN - 6 6.29981503D+00, 6.65201853D+00, 6.95045468D+00, 7.41617466D+00, PN - 7 7.59424065D+00, 7.76176604D+00, 8.04120978D+00, 8.28021396D+00, PN - 8 8.37632248D+00, 8.43670413D+00, 17*0.0D+00/ PN - DATA TQ_NS/ 40422 - 1 1.000000000000, 1.039724947024, 1.101774957346, 1.260850081672, NS - 2 1.480800037757, 1.728574994178, 1.923550154713, 2.160049869434, NS - 3 2.318125006711, 2.601525117886, 2.967974832141, 3.569099837486, NS - 4 3.693599944358, 3.833775249278, 3.936325216382, 4.049750135806, NS - 5 4.138575037126, 4.232275032911, 4.368750093449, 4.438574823458, NS - 6 4.514225180885, 4.591599889171, 4.670924929209, 4.832550471510, NS - 7 5.099050170747, 5.362925131341, 5.615474881568, 5.828850114781, NS - 8 5.934100222920, 6.000000000000, 17*0.0D+00/ NS - DATA Q_NS/ 40422 - 1 1.32003794D+00, 1.35430282D+00, 1.40874066D+00, 1.55253685D+00, NS - 2 1.75867457D+00, 1.99733473D+00, 2.18904716D+00, 2.43454029D+00, NS - 3 2.61569122D+00, 2.98063826D+00, 3.52265069D+00, 4.57809363D+00, NS - 4 4.81645604D+00, 5.09292744D+00, 5.30496820D+00, 5.56013295D+00, NS - 5 5.78481931D+00, 6.04924846D+00, 6.46531782D+00, 6.67784134D+00, NS - 6 6.89890951D+00, 7.11094960D+00, 7.31175834D+00, 7.67060392D+00, NS - 7 8.14584450D+00, 8.52600538D+00, 8.84280253D+00, 9.08937219D+00, NS - 8 9.20624240D+00, 9.27819445D+00, 17*0.0D+00/ NS - DATA TQ_NCl/ 40422 - 1 1.000000000000, 1.126150028597, 1.329449920111, 1.926199987626, NCl - 2 2.099875363553, 2.268500142865, 2.587624636708, 2.723450050804, NCl - 3 2.861674999731, 3.366925163636, 3.567225046465, 3.741550110542, NCl - 4 3.854349656911, 3.965550065243, 4.125274941127, 4.201850203287, NCl - 5 4.285299906959, 4.432074953591, 4.577150252423, 4.959100200355, NCl - 6 5.106149783131, 5.263174953970, 5.557374892623, 5.803074892264, NCl - 7 5.924950174434, 6.000000000000, 21*0.0D+00/ NCl - DATA Q_NCl/ 40422 - 1 1.52205642D+00, 1.64480130D+00, 1.84434212D+00, 2.43653541D+00, NCl - 2 2.60982933D+00, 2.77900241D+00, 3.11906330D+00, 3.28409592D+00, NCl - 3 3.47004512D+00, 4.29797790D+00, 4.67951411D+00, 5.03880782D+00, NCl - 4 5.29075759D+00, 5.55602143D+00, 5.95213550D+00, 6.13835240D+00, NCl - 5 6.33230211D+00, 6.64289451D+00, 6.90912272D+00, 7.45649123D+00, NCl - 6 7.63148886D+00, 7.80874788D+00, 8.12764418D+00, 8.38653123D+00, NCl - 7 8.51315614D+00, 8.59064492D+00, 21*0.0D+00/ NCl - DATA TQ_TiN/ 40422 - 1 1.000000000000, 1.126875040605, 1.330774950348, 1.936824998158, TiN - 2 2.105274598825, 2.270525364846, 2.591299941867, 2.720550188600, TiN - 3 2.856949963832, 3.034549917713, 3.284199993116, 3.509375093801, TiN - 4 3.762274836080, 3.966424906779, 4.134225073345, 4.283150167586, TiN - 5 4.392574942613, 4.533900032069, 4.631149924950, 4.743500131020, TiN - 6 4.894525363894, 5.080550042009, 5.226425149895, 5.392875007792, TiN - 7 5.604024717691, 5.784824879179, 5.919049877544, 6.000000000000, TiN - 8 19*0.0D+00/ TiN - DATA Q_TiN/ 40422 - 1 1.36287381D+00, 1.48646090D+00, 1.68674464D+00, 2.28837582D+00, TiN - 2 2.45646504D+00, 2.62220658D+00, 2.96331354D+00, 3.11925379D+00, TiN - 3 3.30047775D+00, 3.56252593D+00, 3.97386949D+00, 4.37709097D+00, TiN - 4 4.85508234D+00, 5.25593588D+00, 5.59611584D+00, 5.90814718D+00, TiN - 5 6.14114650D+00, 6.43550408D+00, 6.62548120D+00, 6.82631375D+00, TiN - 6 7.06316137D+00, 7.31289653D+00, 7.48857704D+00, 7.67807055D+00, TiN - 7 7.91016274D+00, 8.10444563D+00, 8.24656028D+00, 8.33149512D+00, TiN - 8 19*0.0D+00/ TiN - DATA TQ_AsN/ 40422 - 1 1.000000000000, 1.127875061570, 1.332274980218, 1.953024863518, AsN - 2 2.154049905674, 2.348300013601, 2.494974882631, 2.730949752754, AsN - 3 2.882574713233, 3.046024913363, 3.298624898287, 3.607099989695, AsN - 4 3.722099905360, 3.831900333151, 3.932199928583, 4.036350141045, AsN - 5 4.130200094496, 4.229349638390, 4.365424852766, 4.438249881257, AsN - 6 4.517099986164, 4.658425110852, 4.798799931236, 5.109074807299, AsN - 7 5.242750271667, 5.384325089223, 5.636374996032, 5.885825085307, AsN - 8 6.000000000000, 18*0.0D+00/ AsN - DATA Q_AsN/ 40422 - 1 1.11791661D+00, 1.24289288D+00, 1.44412370D+00, 2.06093315D+00, AsN - 2 2.26155765D+00, 2.45607318D+00, 2.60559576D+00, 2.86498659D+00, AsN - 3 3.05427435D+00, 3.28300315D+00, 3.68423054D+00, 4.23637303D+00, AsN - 4 4.45592438D+00, 4.67232287D+00, 4.87803908D+00, 5.10588565D+00, AsN - 5 5.33063205D+00, 5.59084469D+00, 5.97094735D+00, 6.17327136D+00, AsN - 6 6.38336320D+00, 6.72434300D+00, 7.01202654D+00, 7.49964539D+00, AsN - 7 7.67003298D+00, 7.83758685D+00, 8.11914435D+00, 8.38712076D+00, AsN - 8 8.50748832D+00, 18*0.0D+00/ AsN - DATA TQ_SeN/ 40422 - 1 1.000000000000, 1.046625105581, 1.119624874346, 1.304024796224, SeN - 2 1.592850147537, 1.906250001715, 2.086874721067, 2.256349891726, SeN - 3 2.423224832274, 2.585999874397, 2.709050204271, 2.831025152039, SeN - 4 3.092674788164, 3.229774570803, 3.374925025284, 3.510175194694, SeN - 5 3.633949997455, 3.857175010095, 3.946049906282, 4.037125302869, SeN - 6 4.173799935706, 4.249975024297, 4.333450311774, 4.419224904170, SeN - 7 4.510225191924, 4.685200400382, 4.829550013891, 5.021900133124, SeN - 8 5.161500155808, 5.314199707832, 5.590150126187, 5.814649647612, SeN - 9 5.929100109631, 6.000000000000, 13*0.0D+00/ SeN - DATA Q_SeN/ 40422 - 1 1.77389307D+00, 1.81621608D+00, 1.88333027D+00, 2.05656937D+00, SeN - 2 2.33511781D+00, 2.64295230D+00, 2.82184402D+00, 2.99084008D+00, SeN - 3 3.16250542D+00, 3.34731589D+00, 3.50786017D+00, 3.68833916D+00, SeN - 4 4.13729247D+00, 4.39549273D+00, 4.67920254D+00, 4.95080742D+00, SeN - 5 5.20625760D+00, 5.70750511D+00, 5.93468296D+00, 6.18561791D+00, SeN - 6 6.58144917D+00, 6.80178563D+00, 7.03592790D+00, 7.26430071D+00, SeN - 7 7.49004812D+00, 7.87219819D+00, 8.13883198D+00, 8.44060468D+00, SeN - 8 8.63310089D+00, 8.82744418D+00, 9.15252135D+00, 9.40159225D+00, SeN - 9 9.52497524D+00, 9.60045881D+00, 13*0.0D+00/ SeN - DATA TQ_ZrN/ 40422 - 1 1.000000000000, 1.135750107676, 1.356400063131, 2.004925107464, ZrN - 2 2.169574971692, 2.332900399197, 2.655449816935, 2.784799880418, ZrN - 3 2.922399676916, 3.114299898653, 3.360124661986, 3.586799740886, ZrN - 4 3.878624819402, 4.141650057931, 4.273274919070, 4.404299847943, ZrN - 5 4.610549781958, 4.808800158302, 4.952525329911, 5.088824899676, ZrN - 6 5.350850237249, 5.616250043574, 5.825374887188, 5.932949985495, ZrN - 7 6.000000000000, 22*0.0D+00/ ZrN - DATA Q_ZrN/ 40422 - 1 1.46900075D+00, 1.60203812D+00, 1.81974716D+00, 2.46483372D+00, ZrN - 2 2.62920802D+00, 2.79300591D+00, 3.13579840D+00, 3.29176527D+00, ZrN - 3 3.47446931D+00, 3.75846167D+00, 4.16433270D+00, 4.56883446D+00, ZrN - 4 5.11629600D+00, 5.62478432D+00, 5.88222914D+00, 6.13862168D+00, ZrN - 5 6.53389926D+00, 6.88908718D+00, 7.12498809D+00, 7.33141568D+00, ZrN - 6 7.68774967D+00, 8.00920081D+00, 8.24470263D+00, 8.36177731D+00, ZrN - 7 8.43369124D+00, 22*0.0D+00/ ZrN - DATA TQ_NOp/ 40422 - 1 1.000000000000, 1.084950049224, 1.216250172763, 1.582524967095, NOp - 2 1.977374943225, 2.422774737672, 2.599575285291, 2.758199836348, NOp - 3 2.987875118902, 3.155574851517, 3.398724827851, 3.621800284624, NOp - 4 3.769350322950, 3.847924937086, 3.924875162566, 3.994075044507, NOp - 5 4.057224926791, 4.132799769236, 4.192250049673, 4.241950207920, NOp - 6 4.290299891100, 4.353049886630, 4.429800265899, 4.499625072311, NOp - 7 4.571975105975, 4.656650077098, 4.741525093932, 4.934600344742, NOp - 8 5.134875216716, 5.374425105188, 5.570124721765, 5.755974945221, NOp - 9 5.903250036711, 5.962399633529, 6.000000000000, 12*0.0D+00/ NOp - DATA Q_NOp/ 40422 - 1 5.85474194D-01, 6.62927951D-01, 7.85217044D-01, 1.13704848D+00, NOp - 2 1.52545905D+00, 1.96820525D+00, 2.14468714D+00, 2.30427459D+00, NOp - 3 2.54668981D+00, 2.74454128D+00, 3.07809874D+00, 3.43325852D+00, NOp - 4 3.69047224D+00, 3.83395056D+00, 3.97927577D+00, 4.11600048D+00, NOp - 5 4.25011221D+00, 4.43359694D+00, 4.60668882D+00, 4.77590664D+00, NOp - 6 4.96112320D+00, 5.22328527D+00, 5.55663956D+00, 5.85362657D+00, NOp - 7 6.14382097D+00, 6.45503701D+00, 6.73567472D+00, 7.27241482D+00, NOp - 8 7.71753311D+00, 8.15326684D+00, 8.45684578D+00, 8.71426754D+00, NOp - 9 8.90248781D+00, 8.97511749D+00, 9.02058730D+00, 12*0.0D+00/ NOp - DATA TQ_NSp/ 40422 - 1 1.000000000000, 1.070550196164, 1.179724828082, 1.481950071366, NSp - 2 1.786049862150, 2.117475284787, 2.303650022105, 2.483999826557, NSp - 3 2.632249747416, 2.775924812773, 3.005799976046, 3.252599606433, NSp - 4 3.472824904973, 3.625474902879, 3.785900038012, 3.901074845686, NSp - 5 4.014175165647, 4.175550103585, 4.307199932647, 4.479349662648, NSp - 6 4.641100152497, 4.956700303147, 5.284799876442, 5.579674992592, NSp - 7 5.850375303395, 6.000000000000, 21*0.0D+00/ NSp - DATA Q_NSp/ 40422 - 1 5.83656736D-01, 6.47846856D-01, 7.49037981D-01, 1.03733747D+00, NSp - 2 1.33449971D+00, 1.66228300D+00, 1.84737157D+00, 2.02762581D+00, NSp - 3 2.17904029D+00, 2.33399565D+00, 2.61384691D+00, 2.96995137D+00, NSp - 4 3.33322245D+00, 3.60603200D+00, 3.90974766D+00, 4.13899214D+00, NSp - 5 4.37224517D+00, 4.70980518D+00, 4.97688098D+00, 5.30016250D+00, NSp - 6 5.57236385D+00, 6.02756647D+00, 6.43000157D+00, 6.75834552D+00, NSp - 7 7.04522988D+00, 7.20033712D+00, 21*0.0D+00/ NSp - DATA TQ_LiO/ 40422 - 1 1.000000000000, 1.058549920329, 1.149575087727, 1.388374819302, LiO - 2 1.688000000943, 2.021225250218, 2.187300012843, 2.346200054225, LiO - 3 2.569224828592, 2.807249930350, 3.055025294649, 3.333050357429, LiO - 4 3.514825292497, 3.652125087330, 3.774124759690, 3.956400235141, LiO - 5 4.096849951119, 4.286725208229, 4.468925049752, 4.822225182871, LiO - 6 5.010500139790, 5.198575052292, 5.503674831128, 5.838199765403, LiO - 7 6.000000000000, 22*0.0D+00/ LiO - DATA Q_LiO/ 40422 - 1 1.46166059D+00, 1.50807245D+00, 1.58308507D+00, 1.79252891D+00, LiO - 2 2.07197336D+00, 2.39425254D+00, 2.55754576D+00, 2.71669079D+00, LiO - 3 2.95582980D+00, 3.25441074D+00, 3.63167180D+00, 4.13763930D+00, LiO - 4 4.50703521D+00, 4.80378309D+00, 5.07905086D+00, 5.49792100D+00, LiO - 5 5.80953078D+00, 6.19409091D+00, 6.51722468D+00, 7.03805015D+00, LiO - 6 7.27641663D+00, 7.49766998D+00, 7.83418234D+00, 8.18546787D+00, LiO - 7 8.35178420D+00, 22*0.0D+00/ LiO - DATA TQ_BeO/ 40422 - 1 1.000000000000, 1.066525094372, 1.170525081012, 1.441150076133, BeO - 2 1.790524984641, 2.225600285806, 2.467974816954, 2.680725185803, BeO - 3 2.879199935260, 3.072500218918, 3.154724776711, 3.240849953468, BeO - 4 3.395600355372, 3.454624991260, 3.518175067636, 3.606999967962, BeO - 5 3.703875110712, 3.791249765019, 3.917499560610, 4.045250029858, BeO - 6 4.186425189198, 4.288600182508, 4.393325102997, 4.522550006886, BeO - 7 4.647650001329, 4.955650079616, 5.116150013217, 5.289600020281, BeO - 8 5.515500278262, 5.752999670209, 5.900999846524, 6.000000000000, BeO - 9 15*0.0D+00/ BeO - DATA Q_BeO/ 40422 - 1 6.61262306D-01, 7.22856957D-01, 8.20534808D-01, 1.08038498D+00, BeO - 2 1.42295120D+00, 1.85471335D+00, 2.09678620D+00, 2.31456488D+00, BeO - 3 2.53602616D+00, 2.78348584D+00, 2.90051941D+00, 3.03242669D+00, BeO - 4 3.30731955D+00, 3.43201637D+00, 3.58197399D+00, 3.81836162D+00, BeO - 5 4.10311871D+00, 4.37209388D+00, 4.76325405D+00, 5.15123519D+00, BeO - 6 5.56577014D+00, 5.85272685D+00, 6.13107570D+00, 6.44823511D+00, BeO - 7 6.72636537D+00, 7.30424119D+00, 7.55807562D+00, 7.80599184D+00, BeO - 8 8.09832236D+00, 8.37966236D+00, 8.54576651D+00, 8.65402169D+00, BeO - 9 15*0.0D+00/ BeO - DATA TQ_BO/ 40422 - 1 1.000000000000, 1.076774848835, 1.195575183210, 1.522475039640, BO - 2 1.877025036160, 2.276324910588, 2.461549779032, 2.629099919020, BO - 3 2.890775222745, 3.040924827339, 3.191874972096, 3.338649872244, BO - 4 3.517674961032, 3.695024709795, 3.810325354803, 3.948999979535, BO - 5 4.056475055350, 4.145675340681, 4.236675017786, 4.370074888420, BO - 6 4.438274876811, 4.508799978154, 4.598875146661, 4.684525329525, BO - 7 4.849875353936, 5.100925215021, 5.367200230531, 5.617725267851, BO - 8 5.824624870470, 5.932699933881, 6.000000000000, 16*0.0D+00/ BO - DATA Q_BO/ 40422 - 1 9.31640285D-01, 1.00233120D+00, 1.11363056D+00, 1.42799843D+00, BO - 2 1.77638936D+00, 2.17287594D+00, 2.35758555D+00, 2.52566295D+00, BO - 3 2.80080529D+00, 2.97718379D+00, 3.17524363D+00, 3.38927702D+00, BO - 4 3.67715621D+00, 3.98886994D+00, 4.20835790D+00, 4.50173037D+00, BO - 5 4.76284022D+00, 5.00687052D+00, 5.27895374D+00, 5.69956737D+00, BO - 6 5.91298070D+00, 6.12576596D+00, 6.38059186D+00, 6.60253647D+00, BO - 7 6.97555117D+00, 7.43020003D+00, 7.81955576D+00, 8.13743213D+00, BO - 8 8.37907583D+00, 8.50019570D+00, 8.57424784D+00, 16*0.0D+00/ BO - DATA TQ_FO/ 40422 - 1 1.000000000000, 1.059799948020, 1.152950165543, 1.396024995055, FO - 2 1.716000182299, 2.077225281266, 2.245625011892, 2.403050051063, FO - 3 2.662625355256, 2.776424917463, 2.899674662594, 3.102249991005, FO - 4 3.343399936835, 3.507749757343, 3.663175262314, 3.761300002408, FO - 5 3.860124691124, 4.003149708838, 4.161650195816, 4.343549967559, FO - 6 4.529999729785, 4.863400046383, 5.046424834560, 5.217874817645, FO - 7 5.507574715562, 5.839850105078, 6.000000000000, 20*0.0D+00/ FO - DATA Q_FO/ 40422 - 1 1.50806661D+00, 1.55698648D+00, 1.63582330D+00, 1.85301528D+00, FO - 2 2.15482763D+00, 2.50658248D+00, 2.67272287D+00, 2.82977914D+00, FO - 3 3.10433412D+00, 3.23832493D+00, 3.39689635D+00, 3.69023810D+00, FO - 4 4.08871119D+00, 4.38754581D+00, 4.69315053D+00, 4.90105292D+00, FO - 5 5.12205852D+00, 5.45184385D+00, 5.80602694D+00, 6.17234401D+00, FO - 6 6.49773784D+00, 6.98105084D+00, 7.21066476D+00, 7.41152704D+00, FO - 7 7.73111914D+00, 8.08038143D+00, 8.24510641D+00, 20*0.0D+00/ FO - DATA TQ_NaO/ 40422 - 1 1.000000000000, 1.056249857114, 1.143199939888, 1.379325088438, NaO - 2 1.870199887716, 2.002599603570, 2.133524917838, 2.404099872983, NaO - 3 2.534449944023, 2.674275029089, 2.836524778186, 2.992450300443, NaO - 4 3.213824903159, 3.453325196081, 3.695549824267, 3.889950345435, NaO - 5 4.055850162482, 4.208950217411, 4.359674705525, 4.577850271518, NaO - 6 4.734149793827, 4.881799807311, 5.109174790371, 5.356199789625, NaO - 7 5.624350107688, 5.821049918981, 5.931825002432, 6.000000000000, NaO - 8 19*0.0D+00/ NaO - DATA Q_NaO/ 40422 - 1 1.85083205D+00, 1.90283943D+00, 1.98421111D+00, 2.20974502D+00, NaO - 2 2.69066635D+00, 2.82203241D+00, 2.95347462D+00, 3.24374755D+00, NaO - 3 3.40193196D+00, 3.59034677D+00, 3.83595046D+00, 4.09895238D+00, NaO - 4 4.50880994D+00, 4.98031423D+00, 5.46809617D+00, 5.86104034D+00, NaO - 5 6.19552887D+00, 6.50087901D+00, 6.79268904D+00, 7.18572790D+00, NaO - 6 7.44018745D+00, 7.66004570D+00, 7.96600786D+00, 8.26572092D+00, NaO - 7 8.56673888D+00, 8.77772633D+00, 8.89416085D+00, 8.96517507D+00, NaO - 8 19*0.0D+00/ NaO - DATA TQ_MgO/ 40422 - 1 1.000000000000, 1.166899998919, 1.447575229113, 1.991899818274, MgO - 2 2.221874939013, 2.464550050691, 2.567100028973, 2.662800326314, MgO - 3 2.753149725653, 2.838124758550, 2.936400172910, 3.031850136230, MgO - 4 3.181150100082, 3.280699892928, 3.398724827851, 3.517249964186, MgO - 5 3.704949936757, 3.895175433874, 4.033500113721, 4.177499779257, MgO - 6 4.332125392463, 4.448800001444, 4.570749845821, 4.693824897201, MgO - 7 4.814274703961, 5.053074887386, 5.285800018268, 5.580425027889, MgO - 8 5.779024877459, 5.917024615379, 6.000000000000, 16*0.0D+00/ MgO - DATA Q_MgO/ 40422 - 1 1.09644949D+00, 1.25953935D+00, 1.53637039D+00, 2.07781497D+00, MgO - 2 2.30798446D+00, 2.55979094D+00, 2.67502651D+00, 2.79150259D+00, MgO - 3 2.91387612D+00, 3.04623606D+00, 3.22970475D+00, 3.44521468D+00, MgO - 4 3.84397780D+00, 4.13061033D+00, 4.47114448D+00, 4.80334642D+00, MgO - 5 5.30359966D+00, 5.79042712D+00, 6.14556981D+00, 6.52021301D+00, MgO - 6 6.91649061D+00, 7.20049225D+00, 7.47671080D+00, 7.73156361D+00, MgO - 7 7.95828116D+00, 8.35163234D+00, 8.68186433D+00, 9.05134172D+00, MgO - 8 9.28047808D+00, 9.43335706D+00, 9.52338256D+00, 16*0.0D+00/ MgO - DATA TQ_AlO/ 40422 - 1 1.000000000000, 1.075799833931, 1.192900118406, 1.535149862851, AlO - 2 2.106574865033, 2.239949797610, 2.376424764412, 2.672949747124, AlO - 3 2.800050195595, 2.932974996790, 3.084850079236, 3.246275157350, AlO - 4 3.381624849250, 3.499250116301, 3.616950174392, 3.707900376008, AlO - 5 3.798649902828, 3.932124942041, 4.080074951650, 4.167874631590, AlO - 6 4.246100143723, 4.421324845036, 4.548624912935, 4.673274830578, AlO - 7 5.006399878092, 5.151849996810, 5.305050303151, 5.586724750452, AlO - 8 5.792749601427, 5.921249872578, 6.000000000000, 16*0.0D+00/ AlO - DATA Q_AlO/ 40422 - 1 1.35123765D+00, 1.42489829D+00, 1.53935250D+00, 1.87696786D+00, AlO - 2 2.44570978D+00, 2.57902271D+00, 2.71652535D+00, 3.03550502D+00, AlO - 3 3.19082104D+00, 3.36988484D+00, 3.59762581D+00, 3.87449221D+00, AlO - 4 4.14559882D+00, 4.41350223D+00, 4.70574876D+00, 4.94239429D+00, AlO - 5 5.18463333D+00, 5.55006922D+00, 5.96740601D+00, 6.21937990D+00, AlO - 6 6.44373010D+00, 6.92718629D+00, 7.24412353D+00, 7.51823053D+00, AlO - 7 8.09918564D+00, 8.30676196D+00, 8.50806940D+00, 8.84825569D+00, AlO - 8 9.08080940D+00, 9.22108042D+00, 9.30564105D+00, 16*0.0D+00/ AlO - DATA TQ_SiO/ 40422 - 1 1.000000000000, 1.077724865338, 1.198425076737, 1.532599806186, SiO - 2 2.287775331368, 2.507874772905, 2.736649997325, 2.950699962027, SiO - 3 3.216824835357, 3.447425202424, 3.592249782656, 3.665849809652, SiO - 4 3.738949936226, 3.808425076128, 3.870224939509, 3.945374766633, SiO - 5 4.006424869375, 4.057799942481, 4.106899937803, 4.174250032965, SiO - 6 4.248125337669, 4.330800100791, 4.408575097629, 4.502249629358, SiO - 7 4.597474838842, 4.805200277957, 4.951475118795, 5.109574722662, SiO - 8 5.256449879563, 5.406500046464, 5.639850320168, 5.821124934229, SiO - 9 5.932074961750, 6.000000000000, 13*0.0D+00/ SiO - DATA Q_SiO/ 40422 - 1 9.97280236D-01, 1.07251908D+00, 1.19014712D+00, 1.51919858D+00, SiO - 2 2.27095061D+00, 2.49264010D+00, 2.73709765D+00, 2.99912428D+00, SiO - 3 3.38537695D+00, 3.76965231D+00, 4.02995902D+00, 4.16727165D+00, SiO - 4 4.30768876D+00, 4.44735965D+00, 4.58159875D+00, 4.76957578D+00, SiO - 5 4.95433294D+00, 5.13751310D+00, 5.33508970D+00, 5.63131080D+00, SiO - 6 5.96886441D+00, 6.33766105D+00, 6.66214872D+00, 7.01720514D+00, SiO - 7 7.33809510D+00, 7.91746326D+00, 8.24737268D+00, 8.55085575D+00, SiO - 8 8.79589968D+00, 9.01927368D+00, 9.32890162D+00, 9.54794718D+00, SiO - 9 9.67564201D+00, 9.75197479D+00, 13*0.0D+00/ SiO - DATA TQ_PO/ 40422 - 1 1.000000000000, 1.065425067017, 1.167000000246, 1.436949996087, PO - 2 1.755750128295, 2.112775139716, 2.295025075054, 2.456350217502, PO - 3 2.700925007983, 2.842199783502, 3.016650059254, 3.191149814240, PO - 4 3.398549855343, 3.538950130207, 3.672024715165, 3.767774976471, PO - 5 3.866925194383, 3.950274883980, 4.055500222476, 4.133249865270, PO - 6 4.213224781050, 4.361549981262, 4.433500094254, 4.509525130167, PO - 7 4.589049945594, 4.669900064546, 4.836724745958, 5.094850238654, PO - 8 5.365449866407, 5.618050214373, 5.840150110773, 5.937949920144, PO - 9 6.000000000000, 14*0.0D+00/ PO - DATA Q_PO/ 40422 - 1 1.64056222D+00, 1.69768062D+00, 1.78855620D+00, 2.03959790D+00, PO - 2 2.34694711D+00, 2.69811236D+00, 2.87891486D+00, 3.04030041D+00, PO - 3 3.29683226D+00, 3.46118639D+00, 3.68903288D+00, 3.94649275D+00, PO - 4 4.28729933D+00, 4.53611588D+00, 4.78361263D+00, 4.96867390D+00, PO - 5 5.16823193D+00, 5.34613599D+00, 5.59458435D+00, 5.80347435D+00, PO - 6 6.04292013D+00, 6.52521641D+00, 6.75772069D+00, 6.99182216D+00, PO - 7 7.21975426D+00, 7.43229833D+00, 7.81317998D+00, 8.28209661D+00, PO - 8 8.67462900D+00, 8.99133634D+00, 9.24757812D+00, 9.35606683D+00, PO - 9 9.42384271D+00, 14*0.0D+00/ PO - DATA TQ_SO/ 40422 - 1 1.000000000000, 1.074049980635, 1.188650020735, 1.516649890251, SO - 2 2.155274807073, 2.302249824860, 2.444049837458, 2.664924974877, SO - 3 2.806225095314, 2.963049744924, 3.191124808797, 3.456525259320, SO - 4 3.579674981288, 3.696825102270, 3.774599683367, 3.856449858268, SO - 5 4.023724850219, 4.104199681800, 4.186675147589, 4.324199934170, SO - 6 4.391875034358, 4.465150140095, 4.542899617119, 4.621800268795, SO - 7 4.788700183603, 5.028175036355, 5.315924769123, 5.536150084510, SO - 8 5.744899913514, 5.898974803017, 5.960799909000, 6.000000000000, SO - 9 15*0.0D+00/ SO - DATA Q_SO/ 40422 - 1 1.47805808D+00, 1.54975092D+00, 1.66141572D+00, 1.98428754D+00, SO - 2 2.61955398D+00, 2.76642534D+00, 2.90920988D+00, 3.14178827D+00, SO - 3 3.30575015D+00, 3.50855017D+00, 3.84686630D+00, 4.30954924D+00, SO - 4 4.55277907D+00, 4.80077751D+00, 4.97344100D+00, 5.16188066D+00, SO - 5 5.57779193D+00, 5.80125326D+00, 6.04847444D+00, 6.48290515D+00, SO - 6 6.69413671D+00, 6.91342525D+00, 7.13193991D+00, 7.33751565D+00, SO - 7 7.72167650D+00, 8.17698927D+00, 8.62463681D+00, 8.92055713D+00, SO - 8 9.17646603D+00, 9.35450263D+00, 9.42396551D+00, 9.46751242D+00, SO - 9 15*0.0D+00/ SO - DATA TQ_ClO/ 40422 - 1 1.000000000000, 1.038999927855, 1.099824906939, 1.258900189357, ClO - 2 1.693875151017, 1.873524951924, 2.081550260750, 2.237500178502, ClO - 3 2.440224632064, 2.661125092662, 2.836049854168, 3.113550018859, ClO - 4 3.371825269739, 3.599475268263, 3.814924599635, 3.917474564624, ClO - 5 4.023074960545, 4.169324943730, 4.240374872701, 4.320674843828, ClO - 6 4.399674665024, 4.476875066964, 4.659874883940, 4.749225130372, ClO - 7 4.840025170797, 5.005949949463, 5.154749785552, 5.303199917444, ClO - 8 5.441124805871, 5.812325026325, 5.925550094168, 6.000000000000, ClO - 9 15*0.0D+00/ ClO - DATA Q_ClO/ 40422 - 1 1.40146759D+00, 1.43612120D+00, 1.49088724D+00, 1.63755629D+00, ClO - 2 2.05476168D+00, 2.23184193D+00, 2.44607985D+00, 2.62123144D+00, ClO - 3 2.87394354D+00, 3.18209937D+00, 3.45091990D+00, 3.92035120D+00, ClO - 4 4.39743581D+00, 4.84660890D+00, 5.30819809D+00, 5.54981642D+00, ClO - 5 5.81601644D+00, 6.20087784D+00, 6.38575049D+00, 6.58717953D+00, ClO - 6 6.77517124D+00, 6.94882306D+00, 7.32911235D+00, 7.50455151D+00, ClO - 7 7.67862019D+00, 7.98577074D+00, 8.24518985D+00, 8.48525339D+00, ClO - 8 8.69117169D+00, 9.17820835D+00, 9.31251091D+00, 9.39827431D+00, ClO - 9 15*0.0D+00/ ClO - DATA TQ_KO/ 40422 - 1 1.000000000000, 1.096849841363, 1.249700010053, 1.643974964792, KO - 2 1.774475083322, 1.908274796066, 2.128349738477, 2.208375320227, KO - 3 2.300950039129, 2.424225042501, 2.557499895834, 2.684750354654, KO - 4 2.846524997931, 3.014675258949, 3.225425321428, 3.438474842524, KO - 5 3.784499923987, 3.914725009559, 4.045350012868, 4.233574899970, KO - 6 4.424250023205, 4.591474909031, 4.758349879757, 5.042424569612, KO - 7 5.355324602865, 5.596425032846, 5.783700063154, 5.918974861018, KO - 8 6.000000000000, 18*0.0D+00/ KO - DATA Q_KO/ 40422 - 1 1.36156736D+00, 1.45580904D+00, 1.60556610D+00, 1.99547969D+00, KO - 2 2.12534535D+00, 2.25997677D+00, 2.50006632D+00, 2.60114899D+00, KO - 3 2.73157776D+00, 2.92825136D+00, 3.16515848D+00, 3.40675201D+00, KO - 4 3.72523717D+00, 4.06193868D+00, 4.48612560D+00, 4.91489339D+00, KO - 5 5.60981399D+00, 5.87067646D+00, 6.13083452D+00, 6.49692240D+00, KO - 6 6.84500706D+00, 7.12368175D+00, 7.37615082D+00, 7.75693338D+00, KO - 7 8.12771380D+00, 8.39302450D+00, 8.59189566D+00, 8.73296773D+00, KO - 8 8.81670200D+00, 18*0.0D+00/ KO - DATA TQ_CaO/ 40422 - 1 1.000000000000, 1.182374879217, 1.491149802062, 1.844674860541, CaO - 2 2.080975139510, 2.199574862643, 2.318599931704, 2.463599854591, CaO - 3 2.621300155605, 2.834300142968, 3.071975108794, 3.149524686205, CaO - 4 3.230649670230, 3.368025205962, 3.421274877152, 3.479799569419, CaO - 5 3.567600089058, 3.665099924261, 3.753499790959, 3.872975330036, CaO - 6 4.008424896350, 4.136724940942, 4.266375118737, 4.397250072025, CaO - 7 4.527300113204, 4.896750162878, 5.088949927171, 5.288950134588, CaO - 8 5.584575106276, 5.817775082947, 5.929925283599, 6.000000000000, CaO - 9 15*0.0D+00/ CaO - DATA Q_CaO/ 40422 - 1 1.20339706D+00, 1.38258563D+00, 1.68825837D+00, 2.04011777D+00, CaO - 2 2.27593990D+00, 2.39489033D+00, 2.51612597D+00, 2.67040051D+00, CaO - 3 2.85350242D+00, 3.13616264D+00, 3.50154372D+00, 3.63166108D+00, CaO - 4 3.77526250D+00, 4.05045840D+00, 4.17505277D+00, 4.32720797D+00, CaO - 5 4.58536537D+00, 4.90384596D+00, 5.20644187D+00, 5.61583160D+00, CaO - 6 6.06174425D+00, 6.45441462D+00, 6.81542060D+00, 7.14157714D+00, CaO - 7 7.42933918D+00, 8.08586050D+00, 8.36073535D+00, 8.61740074D+00, CaO - 8 8.96264781D+00, 9.21772999D+00, 9.33700889D+00, 9.41071411D+00, CaO - 9 15*0.0D+00/ CaO - DATA TQ_ScO/ 40422 - 1 1.000000000000, 1.129650111809, 1.340900177105, 1.927024854596, ScO - 2 2.124200130108, 2.313899764918, 2.452750285745, 2.593649985915, ScO - 3 2.780224773572, 2.937025066423, 3.095175239386, 3.285049870277, ScO - 4 3.463099751381, 3.592724788117, 3.732049994178, 3.846375038338, ScO - 5 3.962499603366, 4.075924994080, 4.213849919337, 4.363849953432, ScO - 6 4.451950222247, 4.539425075094, 4.713724888522, 5.013374994606, ScO - 7 5.164150097811, 5.318100006355, 5.593875017946, 5.840375072995, ScO - 8 5.937999911876, 6.000000000000, 17*0.0D+00/ ScO - DATA Q_ScO/ 40422 - 1 1.44465572D+00, 1.57154732D+00, 1.77975354D+00, 2.36235637D+00, ScO - 2 2.55915096D+00, 2.74920066D+00, 2.89089422D+00, 3.04171898D+00, ScO - 3 3.26233340D+00, 3.47235156D+00, 3.70802939D+00, 4.01935035D+00, ScO - 4 4.33539898D+00, 4.58217350D+00, 4.87583707D+00, 5.15258938D+00, ScO - 5 5.47256513D+00, 5.81606952D+00, 6.25232099D+00, 6.71283808D+00, ScO - 6 6.96235066D+00, 7.18965069D+00, 7.57947454D+00, 8.09023072D+00, ScO - 7 8.29853072D+00, 8.49276752D+00, 8.81421690D+00, 9.08500902D+00, ScO - 8 9.18944483D+00, 9.25512758D+00, 17*0.0D+00/ ScO - DATA TQ_TiO/ 40422 - 1 1.000000000000, 1.042950030482, 1.113450038466, 1.220049800596, TiO - 2 1.360650148598, 1.539924973652, 1.719299905105, 1.957699973408, TiO - 3 2.156149996922, 2.330500035750, 2.519325317172, 2.728474800479, TiO - 4 2.867100206297, 3.008549913969, 3.255350045044, 3.358874842353, TiO - 5 3.468199865266, 3.600850242413, 3.753974892290, 3.872575397503, TiO - 6 3.996925296752, 4.116275039345, 4.266750058719, 4.419149889025, TiO - 7 4.584850042644, 4.742075209873, 5.045000072334, 5.190174626431, TiO - 8 5.341174946126, 5.608774877212, 5.858499904474, 5.944524771961, TiO - 9 6.000000000000, 14*0.0D+00/ TiO - DATA Q_TiO/ 40422 - 1 1.50826432D+00, 1.54449645D+00, 1.60526951D+00, 1.69985773D+00, TiO - 2 1.82926312D+00, 2.00460484D+00, 2.19905974D+00, 2.49315426D+00, TiO - 3 2.76082755D+00, 3.00164062D+00, 3.26218295D+00, 3.55782121D+00, TiO - 4 3.76475411D+00, 3.98790706D+00, 4.40602201D+00, 4.59100464D+00, TiO - 5 4.79215640D+00, 5.04678872D+00, 5.36683502D+00, 5.64607358D+00, TiO - 6 5.97434017D+00, 6.31952864D+00, 6.77510589D+00, 7.22110337D+00, TiO - 7 7.64997276D+00, 7.99091437D+00, 8.49840844D+00, 8.69612840D+00, TiO - 8 8.88454298D+00, 9.19400766D+00, 9.46707108D+00, 9.55886716D+00, TiO - 9 9.61758064D+00, 14*0.0D+00/ TiO - DATA TQ_VO/ 40422 - 1 1.000000000000, 1.119974880812, 1.304424801686, 1.973124872821, VO - 2 2.278599979348, 2.454649979325, 2.728274832259, 2.904499822290, VO - 3 3.080625069869, 3.260900074100, 3.429975288063, 3.549900175238, VO - 4 3.658375109363, 3.744549958298, 3.832425445452, 3.972774903672, VO - 5 4.098625093731, 4.251774699096, 4.380225084435, 4.464725106221, VO - 6 4.552174828566, 4.725825247081, 5.025349698454, 5.173199811995, VO - 7 5.327325307197, 5.597549870952, 5.830174971544, 5.934450295180, VO - 8 6.000000000000, 18*0.0D+00/ VO - DATA Q_VO/ 40422 - 1 1.71791219D+00, 1.83513044D+00, 2.01659074D+00, 2.68093746D+00, VO - 2 2.98613884D+00, 3.16467052D+00, 3.46629423D+00, 3.69184360D+00, VO - 3 3.94713121D+00, 4.23715257D+00, 4.53242169D+00, 4.75699832D+00, VO - 4 4.97601479D+00, 5.16487016D+00, 5.37350259D+00, 5.73995321D+00, VO - 5 6.09516402D+00, 6.53961960D+00, 6.90072174D+00, 7.12363917D+00, VO - 6 7.33825082D+00, 7.71212999D+00, 8.21778186D+00, 8.42364271D+00, VO - 7 8.62027006D+00, 8.93828403D+00, 9.19565519D+00, 9.30778752D+00, VO - 8 9.37748508D+00, 18*0.0D+00/ VO - DATA TQ_CrO/ 40422 - 1 1.000000000000, 1.062875016278, 1.160199847007, 1.424425167635, CrO - 2 1.978124960474, 2.144400321411, 2.303700032473, 2.630175075709, CrO - 3 2.767324946974, 2.907850196423, 3.380899963120, 3.567900038744, CrO - 4 3.744349993828, 3.842149782459, 3.941299880025, 4.094250093836, CrO - 5 4.170824945718, 4.254500023544, 4.426025013043, 4.600325344296, CrO - 6 4.922124713222, 5.252949667100, 5.566774963705, 5.876049821357, CrO - 7 6.000000000000, 22*0.0D+00/ CrO - DATA Q_CrO/ 40422 - 1 2.16236175D+00, 2.21954702D+00, 2.30951712D+00, 2.56033529D+00, CrO - 2 3.10243728D+00, 3.26732464D+00, 3.42641673D+00, 3.77382521D+00, CrO - 3 3.94099638D+00, 4.13088008D+00, 4.90139050D+00, 5.25226930D+00, CrO - 4 5.61311824D+00, 5.83248156D+00, 6.07031783D+00, 6.45316872D+00, CrO - 5 6.64240443D+00, 6.84126538D+00, 7.21305020D+00, 7.53928045D+00, CrO - 6 8.03412313D+00, 8.45297174D+00, 8.80723558D+00, 9.13611272D+00, CrO - 7 9.26476587D+00, 22*0.0D+00/ CrO - DATA TQ_MnO/ 40422 - 1 1.000000000000, 1.127425049714, 1.337650091259, 1.930249830940, MnO - 2 2.101150194145, 2.269000246388, 2.600200340447, 2.739199905062, MnO - 3 2.884875193533, 3.082375419637, 3.390700234584, 3.600450307489, MnO - 4 3.801724897433, 3.905374816423, 4.012474822946, 4.150899811571, MnO - 5 4.311200207368, 4.476750087107, 4.644500338225, 4.958425315569, MnO - 6 5.121450204746, 5.284574913464, 5.580174976159, 5.854624590672, MnO - 7 6.000000000000, 22*0.0D+00/ MnO - DATA Q_MnO/ 40422 - 1 1.99075121D+00, 2.11586383D+00, 2.32348964D+00, 2.91298603D+00, MnO - 2 3.08357361D+00, 3.25186200D+00, 3.60435916D+00, 3.77347681D+00, MnO - 3 3.97006766D+00, 4.26822535D+00, 4.79394837D+00, 5.18375094D+00, MnO - 4 5.58576480D+00, 5.80968675D+00, 6.05456374D+00, 6.38213512D+00, MnO - 5 6.75198449D+00, 7.09959294D+00, 7.40905691D+00, 7.89160283D+00, MnO - 6 8.10698280D+00, 8.30673692D+00, 8.64257713D+00, 8.93656318D+00, MnO - 7 9.08827306D+00, 22*0.0D+00/ MnO - DATA TQ_FeO/ 40422 - 1 1.000000000000, 1.061174979118, 1.156449964426, 1.407074850158, FeO - 2 1.687899997409, 2.083475300929, 2.220600150010, 2.355774702899, FeO - 3 2.674175007809, 2.818724917452, 2.989699815791, 3.151624967747, FeO - 4 3.295749953535, 3.580825105332, 3.755325058794, 3.921799783741, FeO - 5 4.041149766931, 4.151174868279, 4.323899982989, 4.454899941391, FeO - 6 4.591549897115, 4.721450025086, 5.004550007991, 5.291124761899, FeO - 7 5.737300162847, 5.896050277901, 6.000000000000, 20*0.0D+00/ FeO - DATA Q_FeO/ 40422 - 1 2.21884174D+00, 2.27091586D+00, 2.35426135D+00, 2.58334537D+00, FeO - 2 2.85089872D+00, 3.23769581D+00, 3.37331381D+00, 3.50818532D+00, FeO - 3 3.84757294D+00, 4.02441535D+00, 4.25935436D+00, 4.50925035D+00, FeO - 4 4.75460973D+00, 5.29734058D+00, 5.65856013D+00, 6.02189631D+00, FeO - 5 6.29526032D+00, 6.55568841D+00, 6.96862794D+00, 7.27017975D+00, FeO - 6 7.56211443D+00, 7.81427972D+00, 8.28671262D+00, 8.68887733D+00, FeO - 7 9.22881125D+00, 9.40552408D+00, 9.51840335D+00, 20*0.0D+00/ FeO - DATA TQ_NiO/ 40422 - 1 1.000000000000, 1.121474925727, 1.313100007342, 1.831974978303, NiO - 2 1.999599991248, 2.150774790145, 2.405699872974, 2.555925148626, NiO - 3 2.704375037668, 2.836249822176, 3.126949673514, 3.314099742413, NiO - 4 3.417749602232, 3.519425334145, 3.661750223716, 3.789525056993, NiO - 5 3.901599956076, 4.009825200652, 4.151474930143, 4.314574644618, NiO - 6 4.513525030118, 4.697575203680, 5.066474902202, 5.312924922762, NiO - 7 5.591674862704, 5.816900000324, 5.929625220338, 6.000000000000, NiO - 8 19*0.0D+00/ NiO - DATA Q_NiO/ 40422 - 1 1.15859676D+00, 1.27755048D+00, 1.46639216D+00, 1.98177420D+00, NiO - 2 2.14897473D+00, 2.30062145D+00, 2.56802269D+00, 2.74327820D+00, NiO - 3 2.93596388D+00, 3.12449416D+00, 3.59096667D+00, 3.91964233D+00, NiO - 4 4.10888949D+00, 4.29969015D+00, 4.57910467D+00, 4.84866979D+00, NiO - 5 5.10285571D+00, 5.36175129D+00, 5.71026632D+00, 6.10544162D+00, NiO - 6 6.55091631D+00, 6.91332002D+00, 7.50644201D+00, 7.83269821D+00, NiO - 7 8.16275634D+00, 8.41150441D+00, 8.53220486D+00, 8.60661748D+00, NiO - 8 19*0.0D+00/ NiO - DATA TQ_CuO/ 40422 - 1 1.000000000000, 1.098924889561, 1.254300106443, 1.660099835501, CuO - 2 1.875024983839, 2.018675180421, 2.165049932030, 2.371625228834, CuO - 3 2.571825091436, 2.887374841600, 3.183350066954, 3.442375104924, CuO - 4 3.679925280904, 3.802599788038, 3.919750047104, 4.101475141820, CuO - 5 4.240299856738, 4.390100340460, 4.527800103925, 4.898374879723, CuO - 6 5.062275028147, 5.227674949467, 5.551000013373, 5.773849808709, CuO - 7 5.914874975035, 6.000000000000, 21*0.0D+00/ CuO - DATA Q_CuO/ 40422 - 1 1.83498702D+00, 1.92651544D+00, 2.07317060D+00, 2.46673011D+00, CuO - 2 2.68065764D+00, 2.83038702D+00, 2.99480308D+00, 3.25491908D+00, CuO - 3 3.54111673D+00, 4.05567507D+00, 4.59505677D+00, 5.10350061D+00, CuO - 4 5.60827444D+00, 5.89321565D+00, 6.18304140D+00, 6.64837626D+00, CuO - 5 6.98995620D+00, 7.32269787D+00, 7.58935406D+00, 8.15529119D+00, CuO - 6 8.36294101D+00, 8.55945384D+00, 8.92137904D+00, 9.15995388D+00, CuO - 7 9.30787021D+00, 9.39628114D+00, 21*0.0D+00/ CuO - DATA TQ_GaO/ 40422 - 1 1.000000000000, 1.122499956619, 1.319000142919, 1.915299969999, GaO - 2 2.059625348884, 2.214199978972, 2.354274656973, 2.573000153017, GaO - 3 2.716624891849, 2.866925170565, 3.287050279910, 3.485924848219, GaO - 4 3.704050082394, 3.835774916593, 3.997850361075, 4.111399963182, GaO - 5 4.409799888661, 4.576975215161, 4.697325179030, 4.816224854656, GaO - 6 4.945774871576, 5.071600035725, 5.300200143337, 5.412025289344, GaO - 7 5.532200197889, 5.771275229158, 6.000000000000, 20*0.0D+00/ GaO - DATA Q_GaO/ 40422 - 1 1.52143640D+00, 1.64174596D+00, 1.83580737D+00, 2.42899288D+00, GaO - 2 2.57308493D+00, 2.72802566D+00, 2.87102950D+00, 3.11076567D+00, GaO - 3 3.28784099D+00, 3.49415083D+00, 4.17704924D+00, 4.54351875D+00, GaO - 4 4.97375056D+00, 5.25005864D+00, 5.60453650D+00, 5.85724058D+00, GaO - 5 6.51754464D+00, 6.87717845D+00, 7.12304241D+00, 7.34711872D+00, GaO - 6 7.56393288D+00, 7.74658410D+00, 8.02433723D+00, 8.14515450D+00, GaO - 7 8.27028567D+00, 8.51502333D+00, 8.74900874D+00, 20*0.0D+00/ GaO - DATA TQ_GeO/ 40422 - 1 1.000000000000, 1.143699952420, 1.370399892840, 2.008899997957, GeO - 2 2.191024809147, 2.352424971616, 2.608449916278, 2.762499797697, GeO - 3 2.976375153281, 3.183100011447, 3.399374725739, 3.585349985315, GeO - 4 3.680350238112, 3.771150261175, 3.938774805213, 3.998250293899, GeO - 5 4.057149939647, 4.225550283860, 4.299375067492, 4.378524805994, GeO - 6 4.468349926326, 4.559450292231, 4.752199641784, 4.873975183042, GeO - 7 5.021300240322, 5.165499874991, 5.315074588878, 5.592574736407, GeO - 8 5.845300224223, 5.939249705183, 6.000000000000, 16*0.0D+00/ GeO - DATA Q_GeO/ 40422 - 1 1.16714214D+00, 1.30799445D+00, 1.53175241D+00, 2.16703477D+00, GeO - 2 2.34893647D+00, 2.51101923D+00, 2.78015210D+00, 2.96084425D+00, GeO - 3 3.24763920D+00, 3.56573056D+00, 3.93498477D+00, 4.27669405D+00, GeO - 4 4.46028976D+00, 4.64559276D+00, 5.04726998D+00, 5.22140309D+00, GeO - 5 5.41260363D+00, 6.02177650D+00, 6.29007607D+00, 6.56325134D+00, GeO - 6 6.84878264D+00, 7.10981496D+00, 7.57523335D+00, 7.81944722D+00, GeO - 7 8.07658642D+00, 8.29811340D+00, 8.50534412D+00, 8.85010348D+00, GeO - 8 9.13682062D+00, 9.23927680D+00, 9.30465141D+00, 16*0.0D+00/ GeO - DATA TQ_AsO/ 40422 - 1 1.000000000000, 1.064050038490, 1.163374932288, 1.436949996087, AsO - 2 1.973174873669, 2.144975436765, 2.314949579249, 2.419925075656, AsO - 3 2.567325076241, 2.683024995217, 2.790449899823, 2.893975241593, AsO - 4 3.192450097291, 3.340575066123, 3.487950098589, 3.620800070728, AsO - 5 3.757224753873, 3.857074989154, 3.972374865215, 4.056650025353, AsO - 6 4.145900302552, 4.279199873801, 4.347524862251, 4.421774771800, AsO - 7 4.500025005960, 4.580475029320, 4.743325160498, 4.887424818941, AsO - 8 5.036375150544, 5.184575321526, 5.323375086974, 5.592124784955, AsO - 9 5.823225096647, 5.931675026842, 6.000000000000, 12*0.0D+00/ AsO - DATA Q_AsO/ 40422 - 1 1.49887475D+00, 1.55749271D+00, 1.64981158D+00, 1.91059961D+00, AsO - 2 2.43651299D+00, 2.60700817D+00, 2.77699807D+00, 2.88464472D+00, AsO - 3 3.04636152D+00, 3.18917240D+00, 3.33869052D+00, 3.49899018D+00, AsO - 4 4.03147551D+00, 4.31980247D+00, 4.61522717D+00, 4.88723768D+00, AsO - 5 5.17378077D+00, 5.39326623D+00, 5.67025985D+00, 5.89903666D+00, AsO - 6 6.16886469D+00, 6.60342962D+00, 6.82553449D+00, 7.05700414D+00, AsO - 7 7.28510958D+00, 7.50057988D+00, 7.87935515D+00, 8.16021258D+00, AsO - 8 8.41050099D+00, 8.63076737D+00, 8.81883915D+00, 9.15033126D+00, AsO - 9 9.41347665D+00, 9.53238564D+00, 9.60616341D+00, 12*0.0D+00/ AsO - DATA TQ_SeO/ 40422 - 1 1.000000000000, 1.153075167618, 1.435124936136, 1.635800107932, SeO - 2 1.854875001054, 1.999599991248, 2.212574619359, 2.382149765162, SeO - 3 2.705149964626, 2.843274893592, 2.989324878074, 3.216874826793, SeO - 4 3.501299770097, 3.673749911717, 3.863650007633, 3.982024965716, SeO - 5 4.096450016033, 4.270475373588, 4.410324923022, 4.575524906417, SeO - 6 4.725325334147, 5.028150040370, 5.170275017626, 5.318474945885, SeO - 7 5.591999806552, 5.826300077864, 5.932699933881, 6.000000000000, SeO - 8 19*0.0D+00/ SeO - DATA Q_SeO/ 40422 - 1 1.66241815D+00, 1.81261808D+00, 2.09149940D+00, 2.29250047D+00, SeO - 2 2.52389074D+00, 2.69071100D+00, 2.95502304D+00, 3.17247331D+00, SeO - 3 3.60133921D+00, 3.80037394D+00, 4.02566031D+00, 4.40825538D+00, SeO - 4 4.94261539D+00, 5.30097485D+00, 5.73646231D+00, 6.03677568D+00, SeO - 5 6.34913895D+00, 6.84454928D+00, 7.22781296D+00, 7.63320532D+00, SeO - 6 7.94993117D+00, 8.46808762D+00, 8.67174637D+00, 8.86688509D+00, SeO - 7 9.19650231D+00, 9.45893409D+00, 9.57416208D+00, 9.64608825D+00, SeO - 8 19*0.0D+00/ SeO - DATA TQ_BrO/ 40422 - 1 1.000000000000, 1.049200158335, 1.125975025699, 1.326824856618, BrO - 2 1.607475058280, 1.907024864432, 2.073949988533, 2.241825162778, BrO - 3 2.370850066254, 2.492000204621, 2.581350204831, 2.675775054909, BrO - 4 2.846649976844, 3.058700148696, 3.272949969922, 3.495224941672, BrO - 5 3.679200122857, 3.841474896136, 3.946975097653, 4.044124881259, BrO - 6 4.275399710433, 4.404224861168, 4.535574961974, 4.687774966163, BrO - 7 4.925875053433, 5.083225341508, 5.256749830114, 5.569924708531, BrO - 8 5.782275210194, 5.918024651680, 6.000000000000, 16*0.0D+00/ BrO - DATA Q_BrO/ 40422 - 1 1.84824797D+00, 1.89368612D+00, 1.96537038D+00, 2.15644783D+00, BrO - 2 2.42918022D+00, 2.72442723D+00, 2.89006966D+00, 3.05828667D+00, BrO - 3 3.19240696D+00, 3.32880139D+00, 3.44028109D+00, 3.57098493D+00, BrO - 4 3.84297127D+00, 4.23120978D+00, 4.65516275D+00, 5.11060223D+00, BrO - 5 5.49818350D+00, 5.85296225D+00, 6.09066792D+00, 6.31239024D+00, BrO - 6 6.82944067D+00, 7.09476422D+00, 7.34011526D+00, 7.59221604D+00, BrO - 7 7.93170203D+00, 8.13168740D+00, 8.33854840D+00, 8.68941909D+00, BrO - 8 8.91685033D+00, 9.05931348D+00, 9.14450491D+00, 16*0.0D+00/ BrO - DATA TQ_RbO/ 40422 - 1 1.000000000000, 1.120899908398, 1.317400111553, 1.733900113336, RbO - 2 1.898125043653, 2.050975029915, 2.168799816535, 2.295125058569, RbO - 3 2.418374718770, 2.513925104493, 2.607850021684, 2.728249836232, RbO - 4 2.863674988537, 3.024999623800, 3.182499878231, 3.475100366638, RbO - 5 3.824649855140, 4.051224979063, 4.222974940696, 4.402775116838, RbO - 6 4.568224984237, 4.733724870086, 5.016125144346, 5.328875113589, RbO - 7 5.582175389997, 5.786275114771, 5.919374949160, 6.000000000000, RbO - 8 19*0.0D+00/ RbO - DATA Q_RbO/ 40422 - 1 1.51854618D+00, 1.63726175D+00, 1.83128810D+00, 2.24512937D+00, RbO - 2 2.40901477D+00, 2.56354422D+00, 2.68830418D+00, 2.83630253D+00, RbO - 3 3.00526110D+00, 3.15730999D+00, 3.32437728D+00, 3.55886107D+00, RbO - 4 3.83952086D+00, 4.18322053D+00, 4.51946578D+00, 5.13516733D+00, RbO - 5 5.85479913D+00, 6.31280386D+00, 6.64885173D+00, 6.97897682D+00, RbO - 6 7.25656954D+00, 7.50853333D+00, 7.88907382D+00, 8.26098314D+00, RbO - 7 8.53997555D+00, 8.75642891D+00, 8.89500245D+00, 8.97822167D+00, RbO - 8 19*0.0D+00/ RbO - DATA TQ_SrO/ 40422 - 1 1.000000000000, 1.175200159617, 1.445650195999, 1.805049837136, SrO - 2 2.063399845540, 2.244624942686, 2.434500301083, 2.602349979310, SrO - 3 2.826050029422, 3.060375374008, 3.152300119066, 3.250374939716, SrO - 4 3.333675257432, 3.406675102875, 3.465874993564, 3.525124635545, SrO - 5 3.608024988503, 3.698350099257, 3.778849938620, 3.888600045493, SrO - 6 4.018775212632, 4.156199988386, 4.295824926713, 4.416149778705, SrO - 7 4.537550379249, 4.688099911527, 4.874175148390, 5.037250335973, SrO - 8 5.203575180484, 5.531875127258, 5.863350045807, 5.945049703590, SrO - 9 6.000000000000, 14*0.0D+00/ SrO - DATA Q_SrO/ 40422 - 1 1.32157763D+00, 1.49445164D+00, 1.76275009D+00, 2.12080217D+00, SrO - 2 2.37890130D+00, 2.56210609D+00, 2.76444288D+00, 2.96319056D+00, SrO - 3 3.26872290D+00, 3.63878186D+00, 3.79652534D+00, 3.97395988D+00, SrO - 4 4.13674383D+00, 4.29520624D+00, 4.43944191D+00, 4.60070831D+00, SrO - 5 4.85447946D+00, 5.15937295D+00, 5.44395225D+00, 5.83461468D+00, SrO - 6 6.28436141D+00, 6.72792107D+00, 7.13415827D+00, 7.44417453D+00, SrO - 7 7.72058285D+00, 8.01939970D+00, 8.33630424D+00, 8.57925193D+00, SrO - 8 8.80333645D+00, 9.20052715D+00, 9.56669561D+00, 9.65377534D+00, SrO - 9 9.71184139D+00, 14*0.0D+00/ SrO - DATA TQ_YO/ 40422 - 1 1.000000000000, 1.109850136049, 1.280725102894, 1.876675027003, YO - 2 2.212724652554, 2.387549817258, 2.659050013991, 2.836524778186, YO - 3 3.022275093619, 3.253049699364, 3.462324656081, 3.558700136529, YO - 4 3.653225042205, 3.780424831625, 3.901024835173, 4.025124659755, YO - 5 4.140950178435, 4.308024991687, 4.427349795260, 4.506774822016, YO - 6 4.587624648911, 4.748000332861, 5.057399889960, 5.201875225972, YO - 7 5.354874554310, 5.619000058054, 5.868625118842, 6.000000000000, YO - 8 19*0.0D+00/ YO - DATA Q_YO/ 40422 - 1 1.56319691D+00, 1.67124235D+00, 1.84008332D+00, 2.43294781D+00, YO - 2 2.76876574D+00, 2.94613243D+00, 3.24539972D+00, 3.47236263D+00, YO - 3 3.74208703D+00, 4.11853392D+00, 4.49157641D+00, 4.67246919D+00, YO - 4 4.85707405D+00, 5.12308447D+00, 5.40365648D+00, 5.72768573D+00, YO - 5 6.05849824D+00, 6.55698734D+00, 6.90205649D+00, 7.11656281D+00, YO - 6 7.31853237D+00, 7.66654063D+00, 8.17249522D+00, 8.36149815D+00, YO - 7 8.54534774D+00, 8.84291624D+00, 9.11235730D+00, 9.25118465D+00, YO - 8 19*0.0D+00/ YO - DATA TQ_ZrO/ 40422 - 1 1.000000000000, 1.124099990495, 1.315400075032, 1.908774806244, ZrO - 2 2.120349955672, 2.308850180822, 2.456525255694, 2.609749687899, ZrO - 3 2.736324926432, 2.815149626996, 2.884125036914, 3.051549931146, ZrO - 4 3.174150016198, 3.300250147205, 3.410399916723, 3.515350271721, ZrO - 5 3.729274673357, 3.822925146978, 3.918574793046, 4.076850195453, ZrO - 6 4.202550334914, 4.482950013017, 4.588674867519, 4.699824851988, ZrO - 7 4.803074897604, 4.904999731278, 5.119175024529, 5.241650124386, ZrO - 8 5.370549994880, 5.627799633246, 5.882474710127, 6.000000000000, ZrO - 9 15*0.0D+00/ ZrO - DATA Q_ZrO/ 40422 - 1 1.22604009D+00, 1.34795383D+00, 1.53690569D+00, 2.12717860D+00, ZrO - 2 2.33841030D+00, 2.52770689D+00, 2.68272045D+00, 2.87007714D+00, ZrO - 3 3.06772635D+00, 3.21579005D+00, 3.35987619D+00, 3.74737338D+00, ZrO - 4 4.04580398D+00, 4.35373246D+00, 4.62103579D+00, 4.87537386D+00, ZrO - 5 5.40850468D+00, 5.65674665D+00, 5.92315388D+00, 6.39034987D+00, ZrO - 6 6.77768738D+00, 7.63054385D+00, 7.91957237D+00, 8.19259620D+00, ZrO - 7 8.41696460D+00, 8.61295775D+00, 8.95917507D+00, 9.12885937D+00, ZrO - 8 9.29349592D+00, 9.59687308D+00, 9.87899171D+00, 1.00053875D+01, ZrO - 9 15*0.0D+00/ ZrO - DATA TQ_NbO/ 40422 - 1 1.000000000000, 1.116524811664, 1.295350100229, 1.956624949588, NbO - 2 2.263950113417, 2.443824876086, 2.722174914428, 2.899899623623, NbO - 3 3.084200180300, 3.301599921149, 3.486149894708, 3.636299994888, NbO - 4 3.798174802593, 3.946775056276, 4.090775029021, 4.212774681484, NbO - 5 4.500724887478, 4.664150098845, 4.830124972281, 4.987800133621, NbO - 6 5.130200092495, 5.272799977344, 5.416224756787, 5.660174887688, NbO - 7 5.904474822908, 6.000000000000, 21*0.0D+00/ NbO - DATA Q_NbO/ 40422 - 1 1.81854594D+00, 1.93295230D+00, 2.10945903D+00, 2.76722397D+00, NbO - 2 3.07431224D+00, 3.25660861D+00, 3.56341833D+00, 3.79120886D+00, NbO - 3 4.05924830D+00, 4.41308285D+00, 4.73972127D+00, 5.02288379D+00, NbO - 4 5.35440129D+00, 5.69524699D+00, 6.06319147D+00, 6.39800093D+00, NbO - 5 7.20266672D+00, 7.61608629D+00, 7.97741156D+00, 8.26548398D+00, NbO - 6 8.48748057D+00, 8.68339156D+00, 8.86272996D+00, 9.14471825D+00, NbO - 7 9.41194838D+00, 9.51395035D+00, 21*0.0D+00/ NbO - DATA TQ_InO/ 40422 - 1 1.000000000000, 1.118999862801, 1.310899968895, 1.881275162646, InO - 2 2.027875097271, 2.181700021223, 2.318674919861, 2.539150105126, InO - 3 2.686025241491, 2.836774738196, 3.390100340117, 3.627724621950, InO - 4 3.851475120853, 3.963474822344, 4.070074728295, 4.240449888664, InO - 5 4.377749639875, 4.537300343164, 4.686850122042, 5.006274897917, InO - 6 5.315074588878, 5.594075061260, 5.839925120518, 5.937350019404, InO - 7 6.000000000000, 22*0.0D+00/ InO - DATA Q_InO/ 40422 - 1 1.51657272D+00, 1.63340801D+00, 1.82285823D+00, 2.39001497D+00, InO - 2 2.53631193D+00, 2.69045247D+00, 2.83025800D+00, 3.07190404D+00, InO - 3 3.25329239D+00, 3.46073048D+00, 4.38310858D+00, 4.83259042D+00, InO - 4 5.28413793D+00, 5.52678753D+00, 5.76919187D+00, 6.16732533D+00, InO - 5 6.47916014D+00, 6.81354226D+00, 7.09393419D+00, 7.59779046D+00, InO - 6 8.00006714D+00, 8.32330803D+00, 8.59070532D+00, 8.69385203D+00, InO - 7 8.75956438D+00, 22*0.0D+00/ InO - DATA TQ_SnO/ 40422 - 1 1.000000000000, 1.140924893645, 1.365224787607, 1.947000223017, SnO - 2 2.119949889450, 2.275374705483, 2.523624847403, 2.675550092205, SnO - 3 2.867575276120, 3.042974664916, 3.296924756699, 3.525424701948, SnO - 4 3.629775072579, 3.733899847429, 3.821850080063, 3.942075045418, SnO - 5 4.027175085253, 4.115824947220, 4.250924852798, 4.320349778475, SnO - 6 4.397475033109, 4.482275041594, 4.569349795558, 4.748425262609, SnO - 7 4.875224966635, 5.030149775230, 5.172274706810, 5.318849885416, SnO - 8 5.590500065716, 5.822975137035, 5.931550047183, 6.000000000000, SnO - 9 15*0.0D+00/ SnO - DATA Q_SnO/ 40422 - 1 1.29962482D+00, 1.43850161D+00, 1.66065522D+00, 2.24016151D+00, SnO - 2 2.41295663D+00, 2.56914445D+00, 2.83020426D+00, 3.00800775D+00, SnO - 3 3.26267213D+00, 3.52599349D+00, 3.95220733D+00, 4.37153161D+00, SnO - 4 4.57284716D+00, 4.78146245D+00, 4.96762957D+00, 5.24941039D+00, SnO - 5 5.47719210D+00, 5.74128591D+00, 6.17457760D+00, 6.39692922D+00, SnO - 6 6.63414212D+00, 6.87765679D+00, 7.10625886D+00, 7.51030402D+00, SnO - 7 7.75099853D+00, 8.00719768D+00, 8.21578360D+00, 8.41237472D+00, SnO - 8 8.74414910D+00, 9.00683297D+00, 9.12514866D+00, 9.19866560D+00, SnO - 9 15*0.0D+00/ SnO - DATA TQ_SbO/ 40422 - 1 1.000000000000, 1.056024849923, 1.143374944274, 1.371299919764, SbO - 2 1.961750088945, 2.194399811038, 2.394450335718, 2.673399842886, SbO - 3 2.831575264522, 2.961749750815, 3.070149725981, 3.175975024655, SbO - 4 3.315124609031, 3.491400071414, 3.591324937677, 3.689774637038, SbO - 5 3.903574969549, 3.993775096362, 4.087649654678, 4.223600074823, SbO - 6 4.296124875182, 4.370825051516, 4.460324995180, 4.544424966352, SbO - 7 4.695624825689, 5.004975095016, 5.155224792661, 5.306075126996, SbO - 8 5.586799738107, 5.818349985407, 5.930225262800, 6.000000000000, SbO - 9 15*0.0D+00/ SbO - DATA Q_SbO/ 40422 - 1 1.62006018D+00, 1.67252941D+00, 1.75516730D+00, 1.97443737D+00, SbO - 2 2.55560736D+00, 2.78725380D+00, 2.99051563D+00, 3.30449315D+00, SbO - 3 3.51427715D+00, 3.71114132D+00, 3.89389151D+00, 4.08843055D+00, SbO - 4 4.36450203D+00, 4.73650674D+00, 4.95434724D+00, 5.17377469D+00, SbO - 5 5.68799407D+00, 5.93434965D+00, 6.21198492D+00, 6.63473218D+00, SbO - 6 6.85860712D+00, 7.08101615D+00, 7.33146369D+00, 7.54805091D+00, SbO - 7 7.89046471D+00, 8.43789652D+00, 8.65495213D+00, 8.85402743D+00, SbO - 8 9.19280154D+00, 9.45272629D+00, 9.57415098D+00, 9.64883755D+00, SbO - 9 15*0.0D+00/ SbO - DATA TQ_TeO/ 40422 - 1 1.000000000000, 1.110450151481, 1.288349921747, 1.863600004460, TeO - 2 2.001474753319, 2.145800309858, 2.313199888697, 2.485049684436, TeO - 3 2.606974970463, 2.724625287302, 3.057074950915, 3.219325112152, TeO - 4 3.385650110185, 3.537775323636, 3.667049626278, 3.782675237709, TeO - 5 3.909249971656, 4.010700121106, 4.118675093242, 4.263024915017, TeO - 6 4.339925119786, 4.422974754073, 4.555075292901, 4.685975269647, TeO - 7 4.868375168683, 5.056225098373, 5.198725026814, 5.342574740666, TeO - 8 5.607600075460, 5.850300315180, 5.941749950653, 6.000000000000, TeO - 9 15*0.0D+00/ TeO - DATA Q_TeO/ 40422 - 1 1.30014592D+00, 1.40893804D+00, 1.58491918D+00, 2.15744847D+00, TeO - 2 2.29511390D+00, 2.43978233D+00, 2.61204428D+00, 2.80652007D+00, TeO - 3 2.96475176D+00, 3.13675448D+00, 3.70823765D+00, 4.01624810D+00, TeO - 4 4.34305139D+00, 4.64959492D+00, 4.91612798D+00, 5.16155862D+00, TeO - 5 5.44429654D+00, 5.68763275D+00, 5.96480140D+00, 6.35179331D+00, TeO - 6 6.55581439D+00, 6.76762164D+00, 7.07743947D+00, 7.34682698D+00, TeO - 7 7.66375547D+00, 7.93554985D+00, 8.11776741D+00, 8.28928072D+00, TeO - 8 8.58759791D+00, 8.84959402D+00, 8.94642967D+00, 9.00767001D+00, TeO - 9 15*0.0D+00/ TeO - DATA TQ_IO/ 40422 - 1 1.000000000000, 1.062875016278, 1.160149845637, 1.437100001014, IO - 2 1.965550153444, 2.127824626307, 2.289300067703, 2.510600142168, IO - 3 2.814724641276, 2.974400255514, 3.115074801571, 3.333375305431, IO - 4 3.490249812887, 3.661725218450, 3.823475053928, 3.928700043019, IO - 5 4.025874815425, 4.176299978844, 4.290924786646, 4.422224698563, IO - 6 4.544575000703, 4.913275249244, 5.073100129949, 5.249600059172, IO - 7 5.529724768748, 5.783525091772, 5.917349561062, 6.000000000000, IO - 8 19*0.0D+00/ IO - DATA Q_IO/ 40422 - 1 1.94207528D+00, 2.00118868D+00, 2.09361067D+00, 2.36143405D+00, IO - 2 2.88277557D+00, 3.04448790D+00, 3.20814461D+00, 3.44878434D+00, IO - 3 3.84713911D+00, 4.10199599D+00, 4.35794899D+00, 4.80550985D+00, IO - 4 5.14986504D+00, 5.53640337D+00, 5.91232953D+00, 6.16646688D+00, IO - 5 6.40750030D+00, 6.78174362D+00, 7.05426019D+00, 7.33995937D+00, IO - 6 7.57614234D+00, 8.14125851D+00, 8.34355007D+00, 8.55227334D+00, IO - 7 8.86518448D+00, 9.13678841D+00, 9.27696363D+00, 9.36274972D+00, IO - 8 19*0.0D+00/ IO - DATA TQ_BaO/ 40422 - 1 1.000000000000, 1.134950233312, 1.350049916685, 1.890899884725, BaO - 2 2.054125112524, 2.202875290726, 2.434425285249, 2.586124852295, BaO - 3 2.814874616134, 3.047249700524, 3.242700266415, 3.408075177230, BaO - 4 3.493200200140, 3.569449778786, 3.671699770386, 3.748225291294, BaO - 5 3.813024918065, 3.870850068807, 3.964650086241, 4.040874815926, BaO - 6 4.120675015798, 4.204000092852, 4.303650021283, 4.404399830311, BaO - 7 4.613075107078, 4.767374943997, 4.922899739602, 5.089199982160, BaO - 8 5.244499966417, 5.556575031850, 5.851900063779, 5.941374871477, BaO - 9 6.000000000000, 14*0.0D+00/ BaO - DATA Q_BaO/ 40422 - 1 1.35449403D+00, 1.48771064D+00, 1.70096195D+00, 2.23983938D+00, BaO - 2 2.40295382D+00, 2.55260249D+00, 2.79618146D+00, 2.97298043D+00, BaO - 3 3.27888468D+00, 3.63919274D+00, 3.97438045D+00, 4.27635179D+00, BaO - 4 4.43902499D+00, 4.59240691D+00, 4.82140540D+00, 5.02256502D+00, BaO - 5 5.21850605D+00, 5.41235599D+00, 5.75324519D+00, 6.03951745D+00, BaO - 6 6.33438219D+00, 6.62731649D+00, 6.94976648D+00, 7.24153130D+00, BaO - 7 7.74238236D+00, 8.03975694D+00, 8.29503661D+00, 8.53430693D+00, BaO - 8 8.73681951D+00, 9.10684364D+00, 9.43082403D+00, 9.52594827D+00, BaO - 9 9.58771970D+00, 14*0.0D+00/ BaO - DATA TQ_LaO/ 40422 - 1 1.000000000000, 1.196900221673, 1.556324849603, 2.098149989687, LaO - 2 2.228424796292, 2.350725264314, 2.657525259744, 2.881599844319, LaO - 3 3.132274749699, 3.235999867532, 3.334650101436, 3.556200108644, LaO - 4 3.692425116976, 3.831250194112, 4.003574798731, 4.210000041921, LaO - 5 4.322175145457, 4.475400304656, 4.615249827125, 4.765925185033, LaO - 6 4.931650033810, 5.089950147128, 5.232049970031, 5.375074995679, LaO - 7 5.628699827512, 5.857999989548, 5.944624755317, 6.000000000000, LaO - 8 19*0.0D+00/ LaO - DATA Q_LaO/ 40422 - 1 1.60397491D+00, 1.79820314D+00, 2.15502754D+00, 2.69555480D+00, LaO - 2 2.82614469D+00, 2.95040334D+00, 3.29005848D+00, 3.58634465D+00, LaO - 3 3.97308143D+00, 4.14879716D+00, 4.32531880D+00, 4.77171906D+00, LaO - 4 5.09543776D+00, 5.46703839D+00, 5.97210918D+00, 6.61175348D+00, LaO - 5 6.96435574D+00, 7.42987631D+00, 7.81501327D+00, 8.17257951D+00, LaO - 6 8.49862031D+00, 8.75741112D+00, 8.95930940D+00, 9.14391193D+00, LaO - 7 9.44506986D+00, 9.70101599D+00, 9.79505722D+00, 9.85456637D+00, LaO - 8 19*0.0D+00/ LaO - DATA TQ_TbO/ 40422 - 1 1.000000000000, 1.132150162992, 1.350699931737, 1.962925108877, TbO - 2 2.116024974963, 2.270475373283, 2.593049858007, 2.721949952390, TbO - 3 2.859049810858, 3.052724825106, 3.292124609370, 3.515400263628, TbO - 4 3.811025242561, 4.084975051258, 4.212749675952, 4.341349925744, TbO - 5 4.555600201533, 4.760275177266, 4.920949910812, 5.072850171506, TbO - 6 5.404099878374, 5.645375387468, 5.826075031483, 5.933800160983, TbO - 7 6.000000000000, 22*0.0D+00/ TbO - DATA Q_TbO/ 40422 - 1 1.30160000D+00, 1.43181548D+00, 1.64821633D+00, 2.25796209D+00, TbO - 2 2.41087243D+00, 2.56585496D+00, 2.90904380D+00, 3.06471024D+00, TbO - 3 3.24696895D+00, 3.53397875D+00, 3.92927013D+00, 4.32721529D+00, TbO - 4 4.88140657D+00, 5.41109710D+00, 5.66106455D+00, 5.91269005D+00, TbO - 5 6.32272115D+00, 6.68723596D+00, 6.94730187D+00, 7.17205216D+00, TbO - 6 7.60512496D+00, 7.88698899D+00, 8.08677222D+00, 8.20271504D+00, TbO - 7 8.27306291D+00, 22*0.0D+00/ TbO - DATA TQ_LuO/ 40422 - 1 1.000000000000, 1.107425059416, 1.275200087762, 1.854474990562, LuO - 2 2.203550172218, 2.378649831820, 2.651699980281, 2.834700073917, LuO - 3 3.029424841272, 3.271200261443, 3.474425256861, 3.579200062902, LuO - 4 3.675425114734, 3.814524666673, 3.900924814147, 3.993875079077, LuO - 5 4.087024702870, 4.229024694850, 4.302749833245, 4.378674838146, LuO - 6 4.477749925220, 4.572125137831, 4.746700243620, 5.045874926332, LuO - 7 5.188974762233, 5.341699858211, 5.611124900561, 5.863575006577, LuO - 8 5.946324976147, 6.000000000000, 17*0.0D+00/ LuO - DATA Q_LuO/ 40422 - 1 1.59752120D+00, 1.70331396D+00, 1.86923009D+00, 2.44565699D+00, LuO - 2 2.79449814D+00, 2.97216325D+00, 3.27339953D+00, 3.50829339D+00, LuO - 3 3.79326105D+00, 4.19174028D+00, 4.55682694D+00, 4.75438511D+00, LuO - 4 4.94299572D+00, 5.23722982D+00, 5.44119345D+00, 5.68440515D+00, LuO - 5 5.95163939D+00, 6.38403203D+00, 6.60813228D+00, 6.83143477D+00, LuO - 6 7.10538256D+00, 7.34429661D+00, 7.72712982D+00, 8.23397836D+00, LuO - 7 8.43168951D+00, 8.62438047D+00, 8.93756728D+00, 9.21370588D+00, LuO - 8 9.30192257D+00, 9.35867796D+00, 17*0.0D+00/ LuO - DATA TQ_HfO/ 40422 - 1 1.000000000000, 1.143824955553, 1.371799934722, 1.985450141604, HfO - 2 2.175350121121, 2.342624752149, 2.605599675276, 2.761449980689, HfO - 3 2.987800131358, 3.200124826127, 3.384600139262, 3.549650121982, HfO - 4 3.677799817664, 3.811525162388, 3.872975330036, 3.936850126895, HfO - 5 4.027850094284, 4.117425274775, 4.281950161979, 4.443849876051, HfO - 6 4.529199865836, 4.616925182783, 4.711124859459, 4.806874989492, HfO - 7 5.078400187581, 5.226550130125, 5.382874776799, 5.620449989038, HfO - 8 5.871075113234, 5.948800013936, 6.000000000000, 16*0.0D+00/ HfO - DATA Q_HfO/ 40422 - 1 1.26384594D+00, 1.40540283D+00, 1.63102646D+00, 2.24216487D+00, HfO - 2 2.43186279D+00, 2.59977746D+00, 2.87603979D+00, 3.05902642D+00, HfO - 3 3.36421014D+00, 3.69353182D+00, 4.00803076D+00, 4.30841234D+00, HfO - 4 4.55799433D+00, 4.84972800D+00, 5.00127966D+00, 5.17336725D+00, HfO - 5 5.44431537D+00, 5.73577448D+00, 6.30493769D+00, 6.85717575D+00, HfO - 6 7.12732419D+00, 7.38305615D+00, 7.63042527D+00, 7.85311623D+00, HfO - 7 8.35195816D+00, 8.56575829D+00, 8.76615061D+00, 9.04434676D+00, HfO - 8 9.32097003D+00, 9.40464261D+00, 9.45933160D+00, 16*0.0D+00/ HfO - DATA TQ_TaO/ 40422 - 1 1.000000000000, 1.062800014861, 1.160724861385, 1.414799946188, TaO - 2 1.708374998990, 2.150999838896, 2.275624759458, 2.402400122827, TaO - 3 2.599375243527, 2.757649715029, 3.132174765997, 3.459400139347, TaO - 4 3.702675304895, 3.789525056993, 3.889825317662, 4.010200205095, TaO - 5 4.144325308333, 4.427674808290, 4.601250180046, 4.788150273476, TaO - 6 4.985124667081, 5.198974984351, 5.409749883318, 5.639525248053, TaO - 7 5.873700203069, 6.000000000000, 21*0.0D+00/ TaO - DATA Q_TaO/ 40422 - 1 1.89756398D+00, 1.95272007D+00, 2.04067420D+00, 2.27715073D+00, TaO - 2 2.55977540D+00, 2.99519858D+00, 3.11900286D+00, 3.24616869D+00, TaO - 3 3.45209206D+00, 3.63404378D+00, 4.16529482D+00, 4.77986290D+00, TaO - 4 5.33600654D+00, 5.56115317D+00, 5.84113545D+00, 6.20286806D+00, TaO - 5 6.62881452D+00, 7.53605766D+00, 8.04112669D+00, 8.50360310D+00, TaO - 6 8.89352503D+00, 9.22638099D+00, 9.49863233D+00, 9.76567253D+00, TaO - 7 1.00235411D+01, 1.01591066D+01, 21*0.0D+00/ TaO - DATA TQ_WO/ 40422 - 1 1.000000000000, 1.130825137554, 1.340000164213, 1.987350171967, WO - 2 2.159824888899, 2.341749857247, 2.491925188788, 2.725700248716, WO - 3 2.881699828014, 3.043499775500, 3.346824981165, 3.534549933619, WO - 4 3.648224901676, 3.750974827457, 3.996925296752, 4.114299897378, WO - 5 4.222924929966, 4.390100340460, 4.526724993203, 4.692175055144, WO - 6 4.848550061881, 5.017224956454, 5.367525288744, 5.605549676005, WO - 7 5.807824962897, 5.926949863040, 6.000000000000, 20*0.0D+00/ WO - DATA Q_WO/ 40422 - 1 1.24511493D+00, 1.37374938D+00, 1.58054495D+00, 2.22491927D+00, WO - 2 2.39712262D+00, 2.57927384D+00, 2.73219945D+00, 2.98843946D+00, WO - 3 3.18243095D+00, 3.40778781D+00, 3.89129480D+00, 4.22159117D+00, WO - 4 4.43052319D+00, 4.62528296D+00, 5.12483445D+00, 5.38617760D+00, WO - 5 5.64084951D+00, 6.04404450D+00, 6.36706554D+00, 6.73168242D+00, WO - 6 7.04094292D+00, 7.33597354D+00, 7.84803824D+00, 8.14465862D+00, WO - 7 8.37751969D+00, 8.50914608D+00, 8.58835671D+00, 20*0.0D+00/ WO - DATA TQ_PtO/ 40422 - 1 1.000000000000, 1.120149885794, 1.312599991451, 1.895974998935, PtO - 2 2.073300091809, 2.243550123807, 2.397550022419, 2.633374894933, PtO - 3 2.797149716392, 2.963999949503, 3.232200000543, 3.437999922602, PtO - 4 3.545874926464, 3.647050092983, 3.858274949914, 3.958700268630, PtO - 5 4.062874950219, 4.202300300192, 4.279024903414, 4.358099961958, PtO - 6 4.446725052741, 4.530699884684, 4.687674982974, 5.016650054670, PtO - 7 5.163450213391, 5.318199990230, 5.592724768892, 5.826625144858, PtO - 8 5.933475093885, 6.000000000000, 17*0.0D+00/ PtO - DATA Q_PtO/ 40422 - 1 1.26924335D+00, 1.38747399D+00, 1.57777526D+00, 2.15836720D+00, PtO - 2 2.33542056D+00, 2.50594762D+00, 2.66292638D+00, 2.92248616D+00, PtO - 3 3.12827057D+00, 3.36451217D+00, 3.79690598D+00, 4.16490045D+00, PtO - 4 4.36872970D+00, 4.56778428D+00, 5.02512362D+00, 5.27387005D+00, PtO - 5 5.55478790D+00, 5.95047369D+00, 6.16687809D+00, 6.38204061D+00, PtO - 6 6.60880559D+00, 6.80668651D+00, 7.12954362D+00, 7.64293619D+00, PtO - 7 7.82844636D+00, 8.01039644D+00, 8.31607621D+00, 8.56710622D+00, PtO - 8 8.67977322D+00, 8.74939262D+00, 17*0.0D+00/ PtO - DATA TQ_PbO/ 40422 - 1 1.000000000000, 1.138274831737, 1.359375126565, 1.906274997287, PbO - 2 2.076500131521, 2.230349624067, 2.467224762110, 2.622425399149, PbO - 3 2.856824936176, 3.084400149204, 3.251774706536, 3.425400137124, PbO - 4 3.509750171445, 3.583900231861, 3.682849953114, 3.763575027237, PbO - 5 3.832225402671, 3.892474937577, 3.991150025182, 4.069099852720, PbO - 6 4.147999950325, 4.224275219680, 4.329125068818, 4.425350123990, PbO - 7 4.643650159001, 4.787575367434, 4.946024924244, 5.104224664297, PbO - 8 5.256849813630, 5.555975136271, 5.820149736006, 5.929900278327, PbO - 9 6.000000000000, 14*0.0D+00/ PbO - DATA Q_PbO/ 40422 - 1 1.36219870D+00, 1.49873454D+00, 1.71799321D+00, 2.26297802D+00, PbO - 2 2.43308008D+00, 2.58780193D+00, 2.83703708D+00, 3.01851343D+00, PbO - 3 3.33427730D+00, 3.68982423D+00, 3.97734774D+00, 4.29523083D+00, PbO - 4 4.45827159D+00, 4.60997943D+00, 4.83473768D+00, 5.04768933D+00, PbO - 5 5.25453319D+00, 5.45446405D+00, 5.80727593D+00, 6.09406501D+00, PbO - 6 6.37931672D+00, 6.64284993D+00, 6.97821332D+00, 7.25581840D+00, PbO - 7 7.78485615D+00, 8.07027998D+00, 8.34148758D+00, 8.57969312D+00, PbO - 8 8.78789197D+00, 9.15628699D+00, 9.45462661D+00, 9.57385080D+00, PbO - 9 9.64893222D+00, 14*0.0D+00/ PbO - DATA TQ_BiO/ 40422 - 1 1.000000000000, 1.118849860030, 1.307624901088, 1.877000035506, BiO - 2 2.045924922578, 2.203150242445, 2.453050237363, 2.605199589404, BiO - 3 2.778275013013, 2.952575338811, 3.145725345180, 3.331900318069, BiO - 4 3.574074958835, 3.745499985786, 3.877399590702, 3.994774923513, BiO - 5 4.163200260494, 4.300025206030, 4.387349829365, 4.474150191862, BiO - 6 4.639575248903, 4.804775263918, 4.957750430783, 5.115024777063, BiO - 7 5.271750151709, 5.566449891760, 5.803224924588, 5.924775137566, BiO - 8 6.000000000000, 18*0.0D+00/ BiO - DATA Q_BiO/ 40422 - 1 1.98870279D+00, 2.10158227D+00, 2.28365833D+00, 2.84408386D+00, BiO - 2 3.01204685D+00, 3.16951614D+00, 3.43189426D+00, 3.61001993D+00, BiO - 3 3.83828339D+00, 4.09743213D+00, 4.41567718D+00, 4.75055747D+00, BiO - 4 5.24060168D+00, 5.64550824D+00, 5.99765642D+00, 6.33737423D+00, BiO - 5 6.84350731D+00, 7.23963506D+00, 7.47393927D+00, 7.68887645D+00, BiO - 6 8.04756867D+00, 8.34725527D+00, 8.58593667D+00, 8.80491104D+00, BiO - 7 9.00543521D+00, 9.35282216D+00, 9.61433212D+00, 9.74460092D+00, BiO - 8 9.82420330D+00, 18*0.0D+00/ BiO - DATA TQ_ThO/ 40422 - 1 1.000000000000, 1.198300098677, 1.529675222639, 1.910549850816, ThO - 2 2.162250340757, 2.275974835023, 2.384350086948, 2.642174985273, ThO - 3 2.815474695924, 2.996675250340, 3.101200172591, 3.210075010453, ThO - 4 3.370500000753, 3.496000101496, 3.592349765896, 3.687749963393, ThO - 5 3.779174883135, 3.893475140528, 3.990874965790, 4.087949719828, ThO - 6 4.214450052092, 4.313174880618, 4.544750040778, 4.637574830065, ThO - 7 4.737200129720, 4.837349637470, 4.934975426899, 5.162750328970, ThO - 8 5.369924884736, 5.590500065716, 5.861750030580, 5.944699742834, ThO - 9 6.000000000000, 14*0.0D+00/ ThO - DATA Q_ThO/ 40422 - 1 1.32781665D+00, 1.52358111D+00, 1.85263305D+00, 2.23236209D+00, ThO - 2 2.48381717D+00, 2.59790216D+00, 2.70796232D+00, 2.98780240D+00, ThO - 3 3.20342672D+00, 3.45966438D+00, 3.62265522D+00, 3.80622210D+00, ThO - 4 4.11133606D+00, 4.39110252D+00, 4.63950157D+00, 4.91912704D+00, ThO - 5 5.21663519D+00, 5.61587120D+00, 5.96503239D+00, 6.31092485D+00, ThO - 6 6.75190293D+00, 7.08696067D+00, 7.82140718D+00, 8.08227829D+00, ThO - 7 8.33494033D+00, 8.56026916D+00, 8.75445795D+00, 9.13020903D+00, ThO - 8 9.41087587D+00, 9.67758067D+00, 9.98348754D+00, 1.00740134D+01, ThO - 9 1.01337572D+01, 14*0.0D+00/ ThO - DATA TQ_BOp/ 40422 - 1 1.000000000000, 1.077374858006, 1.197400236187, 1.528625191098, BOp - 2 1.857500067115, 2.219225087630, 2.397774984217, 2.575224869453, BOp - 3 2.722724904880, 2.946149944975, 3.091024980435, 3.239524855700, BOp - 4 3.550800064711, 3.736174899496, 3.884850207378, 4.043699788452, BOp - 5 4.231124776401, 4.348149990520, 4.466424925122, 4.587549633296, BOp - 6 4.767574938852, 4.877049651766, 4.996250143683, 5.143175082279, BOp - 7 5.329999924687, 5.495549989053, 5.688374855918, 5.837824688204, BOp - 8 5.938774783726, 6.000000000000, 17*0.0D+00/ BOp - DATA Q_BOp/ 40422 - 1 6.29037967D-01, 7.00260959D-01, 8.12698977D-01, 1.13128739D+00, BOp - 2 1.45436308D+00, 1.81330026D+00, 1.99122355D+00, 2.16879752D+00, BOp - 3 2.31910397D+00, 2.56369458D+00, 2.74226677D+00, 2.94575483D+00, BOp - 4 3.43576441D+00, 3.76029340D+00, 4.03506300D+00, 4.34496196D+00, BOp - 5 4.73835391D+00, 5.00034205D+00, 5.27606682D+00, 5.56486234D+00, BOp - 6 5.98641460D+00, 6.22555714D+00, 6.46369254D+00, 6.72352764D+00, BOp - 7 7.00875568D+00, 7.23258950D+00, 7.47282074D+00, 7.64922118D+00, BOp - 8 7.76478387D+00, 7.83368029D+00, 17*0.0D+00/ BOp - DATA TQ_SiOp/ 40422 - 1 1.000000000000, 1.065125059556, 1.166699996263, 1.438200022114, SiOp - 2 1.802424786448, 2.181375075776, 2.387349831407, 2.588624856930, SiOp - 3 2.727924887875, 2.917799611134, 3.044299944008, 3.183125016998, SiOp - 4 3.367300244413, 3.602499973975, 3.819499768213, 4.057399896794, SiOp - 5 4.266050170753, 4.381599853916, 4.498675229680, 4.743600114176, SiOp - 6 4.843274899564, 4.950049819835, 5.119449979860, 5.307699923846, SiOp - 7 5.487525191405, 5.639800309074, 5.819524786087, 5.928049888218, SiOp - 8 6.000000000000, 18*0.0D+00/ SiOp - DATA Q_SiOp/ 40422 - 1 1.30205325D+00, 1.36508481D+00, 1.46396564D+00, 1.73073203D+00, SiOp - 2 2.09190741D+00, 2.46960949D+00, 2.67535370D+00, 2.87716710D+00, SiOp - 3 3.01954646D+00, 3.22606743D+00, 3.37788456D+00, 3.56135924D+00, SiOp - 4 3.83275067D+00, 4.21978196D+00, 4.60763663D+00, 5.05765284D+00, SiOp - 5 5.47103670D+00, 5.70891346D+00, 5.95673059D+00, 6.47575433D+00, SiOp - 6 6.67370847D+00, 6.87060603D+00, 7.14888752D+00, 7.41767508D+00, SiOp - 7 7.64883261D+00, 7.83285760D+00, 8.04094282D+00, 8.16289878D+00, SiOp - 8 8.24246064D+00, 18*0.0D+00/ SiOp - DATA TQ_POp/ 40422 - 1 1.000000000000, 1.080574935843, 1.204974937610, 1.566675082532, POp - 2 2.131549844548, 2.303950084310, 2.478174847417, 2.618850068767, POp - 3 2.837074690207, 2.978474800448, 3.129850087855, 3.449349904062, POp - 4 3.748625222762, 4.002749624233, 4.247950367312, 4.343199894164, POp - 5 4.444299800853, 4.581450231086, 4.729749569448, 4.842924825564, POp - 6 4.955199983818, 5.136824916334, 5.401224879315, 5.627374589890, POp - 7 5.817775082947, 5.930750177367, 6.000000000000, 20*0.0D+00/ POp - DATA Q_POp/ 40422 - 1 1.30192287D+00, 1.37994885D+00, 1.50123888D+00, 1.85765020D+00, POp - 2 2.41957020D+00, 2.59162855D+00, 2.76613646D+00, 2.90961753D+00, POp - 3 3.14829814D+00, 3.32185916D+00, 3.52838880D+00, 4.03092214D+00, POp - 4 4.56343490D+00, 5.04695844D+00, 5.54171128D+00, 5.74605583D+00, POp - 5 5.97127629D+00, 6.28358015D+00, 6.61301151D+00, 6.84838164D+00, POp - 6 7.06438580D+00, 7.37719884D+00, 7.76629792D+00, 8.05591755D+00, POp - 7 8.28006568D+00, 8.40724376D+00, 8.48357313D+00, 20*0.0D+00/ POp - DATA TQ_SOp/ 40422 - 1 1.000000000000, 1.039774948346, 1.101674954697, 1.264499866278, SOp - 2 1.709725041036, 1.911924899912, 2.068200001817, 2.203200233667, SOp - 3 2.334425128950, 2.465350083573, 2.623050323832, 2.893350113856, SOp - 4 3.144275308246, 3.430075281073, 3.632524706784, 3.732400068622, SOp - 5 3.830400012292, 3.940074618598, 4.055500222476, 4.128574818375, SOp - 6 4.197850174686, 4.383399889385, 4.469925264406, 4.564199725776, SOp - 7 4.749200134504, 4.932599906571, 5.117675268175, 5.372050329707, SOp - 8 5.606899964232, 5.802149827819, 5.925175156077, 6.000000000000, SOp - 9 15*0.0D+00/ SOp - DATA Q_SOp/ 40422 - 1 1.34599269D+00, 1.38065812D+00, 1.43546162D+00, 1.58373266D+00, SOp - 2 2.00831493D+00, 2.20724030D+00, 2.36681046D+00, 2.51368648D+00, SOp - 3 2.66706627D+00, 2.82938319D+00, 3.03339925D+00, 3.40430430D+00, SOp - 4 3.78555881D+00, 4.26743916D+00, 4.63307255D+00, 4.81993104D+00, SOp - 5 5.00949910D+00, 5.23489608D+00, 5.49713595D+00, 5.67972839D+00, SOp - 6 5.86414183D+00, 6.39065871D+00, 6.63854574D+00, 6.90132288D+00, SOp - 7 7.37892123D+00, 7.79174310D+00, 8.14867562D+00, 8.56029460D+00, SOp - 8 8.88303110D+00, 9.12411784D+00, 9.26737635D+00, 9.35204846D+00, SOp - 9 15*0.0D+00/ SOp - DATA TQ_AsOp/ 40422 - 1 1.000000000000, 1.126950041847, 1.328399891846, 1.953599879555, AsOp - 2 2.151374920147, 2.349350245552, 2.501249786868, 2.745750049021, AsOp - 3 2.900874801924, 3.069249822173, 3.330850095192, 3.632824767978, AsOp - 4 3.751474745547, 3.863575020016, 3.964875136775, 4.069049860507, AsOp - 5 4.164375066470, 4.264275183236, 4.401349910184, 4.473375030250, AsOp - 6 4.551624923128, 4.691274863546, 4.827950256885, 5.125749863762, AsOp - 7 5.260825100364, 5.400049628113, 5.608199974227, 5.869824923707, AsOp - 8 6.000000000000, 18*0.0D+00/ AsOp - DATA Q_AsOp/ 40422 - 1 1.13821886D+00, 1.26242319D+00, 1.46087939D+00, 2.08226677D+00, AsOp - 2 2.27965506D+00, 2.47783076D+00, 2.63250344D+00, 2.90146121D+00, AsOp - 3 3.09606827D+00, 3.33339601D+00, 3.75251280D+00, 4.29612281D+00, AsOp - 4 4.52368132D+00, 4.74599324D+00, 4.95534786D+00, 5.18503370D+00, AsOp - 5 5.41521331D+00, 5.68010921D+00, 6.06771313D+00, 6.27025431D+00, AsOp - 6 6.48111567D+00, 6.82156850D+00, 7.10526857D+00, 7.58460424D+00, AsOp - 7 7.76126066D+00, 7.92919801D+00, 8.16542405D+00, 8.44936890D+00, AsOp - 8 8.58736630D+00, 18*0.0D+00/ AsOp - DATA TQ_TaOp/ 40422 - 1 1.000000000000, 1.122649959795, 1.313825030384, 1.977224940787, TaOp - 2 2.309475315493, 2.505550012542, 2.735224686485, 2.899124757858, TaOp - 3 3.065999800310, 3.304300157911, 3.430850155655, 3.557024968932, TaOp - 4 3.697550240613, 3.829275045953, 4.035474958340, 4.182249926984, TaOp - 5 4.308750143024, 4.387824876318, 4.457925397355, 4.629024921579, TaOp - 6 4.748800200623, 4.869400001984, 5.025999833380, 5.180775182994, TaOp - 7 5.313499825833, 5.447050139902, 5.674875165647, 5.888950127989, TaOp - 8 6.000000000000, 18*0.0D+00/ TaOp - DATA Q_TaOp/ 40422 - 1 1.23575591D+00, 1.35629021D+00, 1.54516244D+00, 2.20536375D+00, TaOp - 2 2.53750377D+00, 2.73727780D+00, 2.99145455D+00, 3.19832476D+00, TaOp - 3 3.43526161D+00, 3.81625420D+00, 4.03556210D+00, 4.26401192D+00, TaOp - 4 4.52999536D+00, 4.79318056D+00, 5.24167453D+00, 5.59122590D+00, TaOp - 5 5.91155534D+00, 6.11871949D+00, 6.30425146D+00, 6.74484486D+00, TaOp - 6 7.02478243D+00, 7.27368618D+00, 7.54890429D+00, 7.77855520D+00, TaOp - 7 7.95269497D+00, 8.11473413D+00, 8.37447933D+00, 8.60834136D+00, TaOp - 8 8.72715684D+00, 18*0.0D+00/ TaOp - DATA TQ_FeOm/ 40422 - 1 1.000000000000, 1.127025043089, 1.333550012139, 1.934674941112, FeOm - 2 2.078600160245, 2.225425317425, 2.547624697001, 2.675875038334, FeOm - 3 2.812575001645, 3.008099818018, 3.242575287852, 3.463749885554, FeOm - 4 3.758774972104, 4.043099657429, 4.162075285949, 4.284249974906, FeOm - 5 4.508524920494, 4.724650315817, 4.884350078180, 5.025049636181, FeOm - 6 5.426924853404, 5.657500263072, 5.821074924064, 5.932424904794, FeOm - 7 6.000000000000, 22*0.0D+00/ FeOm - DATA Q_FeOm/ 40422 - 1 1.23467904D+00, 1.35951494D+00, 1.56360410D+00, 2.16173650D+00, FeOm - 2 2.30543791D+00, 2.45276712D+00, 2.79572039D+00, 2.95070869D+00, FeOm - 3 3.13249902D+00, 3.42245906D+00, 3.80959747D+00, 4.20342003D+00, FeOm - 4 4.75607017D+00, 5.30578611D+00, 5.53855089D+00, 5.77767412D+00, FeOm - 5 6.20728042D+00, 6.59115783D+00, 6.84806779D+00, 7.05568090D+00, FeOm - 6 7.57372455D+00, 7.83802235D+00, 8.01702682D+00, 8.13607994D+00, FeOm - 7 8.20747094D+00, 22*0.0D+00/ FeOm - DATA TQ_LiF/ 40422 - 1 1.000000000000, 1.061049976281, 1.156175009025, 1.410874868728, LiF - 2 1.722899860933, 2.061325194915, 2.208425312066, 2.348625085395, LiF - 3 2.690299648411, 2.861750015726, 3.021625196109, 3.185250389619, LiF - 4 3.358024999702, 3.520150432115, 3.692850072938, 3.770925301238, LiF - 5 3.849350234049, 3.953775128815, 4.065249622199, 4.178675025452, LiF - 6 4.286400139518, 4.436300206538, 4.615249827125, 4.853049868189, LiF - 7 4.946049929511, 5.039100121989, 5.217674774343, 5.276074860544, LiF - 8 5.333750244446, 5.518100062107, 5.594350120816, 5.678149906023, LiF - 9 5.783050169451, 5.877974688651, 5.952650309830, 5.981499863086, LiF - A 6.000000000000, 10*0.0D+00/ LiF - DATA Q_LiF/ 40422 - 1 7.44524637D-01, 8.01886979D-01, 8.92219968D-01, 1.13829124D+00, LiF - 2 1.44487047D+00, 1.78069833D+00, 1.92743627D+00, 2.06862745D+00, LiF - 3 2.44243643D+00, 2.66427914D+00, 2.89748433D+00, 3.16141144D+00, LiF - 4 3.46580915D+00, 3.77563979D+00, 4.13757929D+00, 4.31442061D+00, LiF - 5 4.49922109D+00, 4.74990389D+00, 5.01099650D+00, 5.25789649D+00, LiF - 6 5.46960548D+00, 5.72761723D+00, 5.99074274D+00, 6.29360861D+00, LiF - 7 6.40465403D+00, 6.51663998D+00, 6.76803349D+00, 6.87243476D+00, LiF - 8 6.98883819D+00, 7.41962788D+00, 7.60321534D+00, 7.79724435D+00, LiF - 9 8.02347384D+00, 8.21097711D+00, 8.34758344D+00, 8.39798535D+00, LiF - A 8.42965088D+00, 10*0.0D+00/ LiF - DATA TQ_BeF/ 40422 - 1 1.000000000000, 1.070675198971, 1.180024836368, 1.483100100255, BeF - 2 2.053549990088, 2.237800131862, 2.408975020582, 2.563524835242, BeF - 3 2.797924752694, 2.958700256719, 3.119075026216, 3.364549828708, BeF - 4 3.584350155138, 3.683850176838, 3.779849767898, 3.965575060716, BeF - 5 4.063299873955, 4.163425223341, 4.310500322041, 4.387674843119, BeF - 6 4.471325051163, 4.626349770918, 4.782025155272, 5.042724603537, BeF - 7 5.182399907709, 5.329899941479, 5.518750196675, 5.738749981340, BeF - 8 5.896825155262, 6.000000000000, 17*0.0D+00/ BeF - DATA Q_BeF/ 40422 - 1 1.00382136D+00, 1.06980475D+00, 1.17326382D+00, 1.46606754D+00, BeF - 2 2.02927373D+00, 2.21273339D+00, 2.38394777D+00, 2.54146698D+00, BeF - 3 2.79980698D+00, 3.00215549D+00, 3.22932924D+00, 3.62415382D+00, BeF - 4 4.01947278D+00, 4.21040366D+00, 4.40260007D+00, 4.80725416D+00, BeF - 5 5.04566961D+00, 5.30961595D+00, 5.71685058D+00, 5.92856623D+00, BeF - 6 6.14917484D+00, 6.52234559D+00, 6.84624223D+00, 7.29462910D+00, BeF - 7 7.50067811D+00, 7.70079576D+00, 7.93793290D+00, 8.19516213D+00, BeF - 8 8.37118522D+00, 8.48319342D+00, 17*0.0D+00/ BeF - DATA TQ_BF/ 40422 - 1 1.000000000000, 1.049875173386, 1.128075067231, 1.326124845210, BF - 2 1.644799983011, 1.977649948909, 2.215800018977, 2.436825093627, BF - 3 2.576750194927, 2.768100050127, 2.931450064444, 3.058300059015, BF - 4 3.180175260307, 3.409499920036, 3.571525017332, 3.734024825780, BF - 5 3.843875024269, 3.958275341172, 4.018350122445, 4.079799968199, BF - 6 4.150649760018, 4.214450052092, 4.383674946326, 4.461349821919, BF - 7 4.538900160257, 4.645250401842, 4.744524958365, 4.939699622977, BF - 8 5.096025097068, 5.288000301651, 5.447225179870, 5.622275376470, BF - 9 5.812749955138, 5.924475074362, 5.970575168592, 6.000000000000, BF - A 11*0.0D+00/ BF - DATA Q_BF/ 40422 - 1 6.95485243D-01, 7.41906345D-01, 8.15440380D-01, 1.00486637D+00, BF - 2 1.31584527D+00, 1.64498127D+00, 1.88187764D+00, 2.10267021D+00, BF - 3 2.24447967D+00, 2.44888021D+00, 2.64300887D+00, 2.81091610D+00, BF - 4 2.98740266D+00, 3.35747767D+00, 3.64547291D+00, 3.95562559D+00, BF - 5 4.18249746D+00, 4.44649454D+00, 4.60238956D+00, 4.77709038D+00, BF - 6 4.99835897D+00, 5.21393583D+00, 5.82789379D+00, 6.11155638D+00, BF - 7 6.38635578D+00, 6.74244374D+00, 7.04894968D+00, 7.57389862D+00, BF - 8 7.92420137D+00, 8.28476450D+00, 8.54072101D+00, 8.79092485D+00, BF - 9 9.03754308D+00, 9.17328432D+00, 9.22778413D+00, 9.26216425D+00, BF - A 11*0.0D+00/ BF - DATA TQ_NaF/ 40422 - 1 1.000000000000, 1.113250072460, 1.300425103582, 1.809674938805, NaF - 2 1.952299845213, 2.099175211839, 2.392824996555, 2.513324979537, NaF - 3 2.644225301675, 2.822925143053, 3.170649969216, 3.353874727048, NaF - 4 3.545724950693, 3.688724806259, 3.823575037010, 3.924225025104, NaF - 5 4.026775002229, 4.162425360177, 4.287075282225, 4.404674781822, NaF - 6 4.762174853140, 4.959425144881, 5.157175191299, 5.645750323601, NaF - 7 5.858999819400, 6.000000000000, 21*0.0D+00/ NaF - DATA Q_NaF/ 40422 - 1 1.21300030D+00, 1.32417567D+00, 1.50892805D+00, 2.01521303D+00, NaF - 2 2.15762538D+00, 2.30528859D+00, 2.61874386D+00, 2.76371920D+00, NaF - 3 2.93664992D+00, 3.19984740D+00, 3.79087602D+00, 4.13656564D+00, NaF - 4 4.52202669D+00, 4.82710599D+00, 5.12981901D+00, 5.36198138D+00, NaF - 5 5.59662123D+00, 5.88977190D+00, 6.13148161D+00, 6.33269891D+00, NaF - 6 6.82067264D+00, 7.04672782D+00, 7.26265937D+00, 7.77795148D+00, NaF - 7 7.99767592D+00, 8.14173006D+00, 21*0.0D+00/ NaF - DATA TQ_MgF/ 40422 - 1 1.000000000000, 1.127500050957, 1.328474893865, 1.878125069292, MgF - 2 2.055500218486, 2.212224652508, 2.465500057856, 2.616800146393, MgF - 3 2.810575322916, 2.984924666819, 3.201925228143, 3.402350133060, MgF - 4 3.570674832958, 3.730524669818, 3.819524764051, 3.905949938885, MgF - 5 4.101125202362, 4.310900256514, 4.607425075562, 4.718724983261, MgF - 6 4.835949880482, 4.990799941307, 5.157075170856, 5.399949625786, MgF - 7 5.639325203675, 5.809525331509, 5.928399962022, 6.000000000000, MgF - 8 19*0.0D+00/ MgF - DATA Q_MgF/ 40422 - 1 1.44047491D+00, 1.56523227D+00, 1.76324374D+00, 2.30939384D+00, MgF - 2 2.48644399D+00, 2.64383742D+00, 2.91030588D+00, 3.08786042D+00, MgF - 3 3.34601003D+00, 3.60943150D+00, 3.97401437D+00, 4.34127064D+00, MgF - 4 4.67111095D+00, 5.00734777D+00, 5.20775804D+00, 5.41267103D+00, MgF - 5 5.90681607D+00, 6.46473743D+00, 7.24387809D+00, 7.50874904D+00, MgF - 6 7.76287782D+00, 8.05986980D+00, 8.33682959D+00, 8.68479250D+00, MgF - 7 8.98562402D+00, 9.18376949D+00, 9.31688522D+00, 9.39544682D+00, MgF - 8 19*0.0D+00/ MgF - DATA TQ_AlF/ 40422 - 1 1.000000000000, 1.134925232663, 1.347549860331, 1.940300049852, AlF - 2 2.117650265598, 2.274099771065, 2.516400110785, 2.678124903814, AlF - 3 2.923424855920, 3.163300239341, 3.376649731535, 3.590700042421, AlF - 4 3.677624779515, 3.762799861754, 3.890000356544, 4.005175071796, AlF - 5 4.109549729909, 4.207350427725, 4.361700013067, 4.438699801228, AlF - 6 4.518450129575, 4.610224711191, 4.696575023144, 4.863000116133, AlF - 7 5.099500265135, 5.236825042908, 5.381524862201, 5.577375318740, AlF - 8 5.780499822061, 5.911400149257, 6.000000000000, 16*0.0D+00/ AlF - DATA Q_AlF/ 40422 - 1 1.11316294D+00, 1.24502229D+00, 1.45440428D+00, 2.04345392D+00, AlF - 2 2.22052759D+00, 2.37777595D+00, 2.63292914D+00, 2.82315613D+00, AlF - 3 3.15801928D+00, 3.53988684D+00, 3.91708345D+00, 4.32515216D+00, AlF - 4 4.49978978D+00, 4.67820379D+00, 4.96720397D+00, 5.26578770D+00, AlF - 5 5.57373390D+00, 5.89094068D+00, 6.42056871D+00, 6.68348951D+00, AlF - 6 6.94625197D+00, 7.23068848D+00, 7.47742432D+00, 7.89342638D+00, AlF - 7 8.36727965D+00, 8.59561517D+00, 8.81072843D+00, 9.07285340D+00, AlF - 8 9.32099721D+00, 9.47213951D+00, 9.57154246D+00, 16*0.0D+00/ AlF - DATA TQ_SiF/ 40422 - 1 1.000000000000, 1.057374893073, 1.146650022172, 1.384925219463, SiF - 2 1.648825061560, 1.943475139267, 2.125274948698, 2.292724586969, SiF - 3 2.545449990269, 2.692500116798, 2.856824936176, 3.020050444449, SiF - 4 3.248200311321, 3.519250296833, 3.633599926062, 3.746900286592, SiF - 5 3.968599957944, 4.067875043486, 4.171599811085, 4.304775256330, SiF - 6 4.380600021566, 4.464925149250, 4.628824878420, 4.796199879052, SiF - 7 5.043524768389, 5.186725134115, 5.333675256387, 5.537600360516, SiF - 8 5.750499904686, 5.901024851875, 6.000000000000, 16*0.0D+00/ SiF - DATA Q_SiF/ 40422 - 1 1.72934522D+00, 1.78086806D+00, 1.86242235D+00, 2.08635367D+00, SiF - 2 2.34129955D+00, 2.63071952D+00, 2.81077918D+00, 2.97802465D+00, SiF - 3 3.24290915D+00, 3.41462458D+00, 3.62978460D+00, 3.86956211D+00, SiF - 4 4.24414331D+00, 4.73760273D+00, 4.95943474D+00, 5.18806512D+00, SiF - 5 5.67617824D+00, 5.92240534D+00, 6.20018678D+00, 6.57490068D+00, SiF - 6 6.78787033D+00, 7.01736516D+00, 7.42735427D+00, 7.78947445D+00, SiF - 7 8.23397280D+00, 8.45488567D+00, 8.66197261D+00, 8.92520996D+00, SiF - 8 9.17882196D+00, 9.34898726D+00, 9.45783460D+00, 16*0.0D+00/ SiF - DATA TQ_PF/ 40422 - 1 1.000000000000, 1.128725085628, 1.340800175673, 1.936374986194, PF - 2 2.114274880997, 2.279574815438, 2.544474952420, 2.696850094284, PF - 3 2.869824920612, 3.035900031060, 3.254675034949, 3.508374886750, PF - 4 3.730199600692, 3.902550137140, 4.008149836576, 4.114449871866, PF - 5 4.267499938683, 4.343975056681, 4.427424782932, 4.585824886772, PF - 6 4.748825196491, 5.038450230443, 5.181600043234, 5.336174850807, PF - 7 5.604549632015, 5.850750244473, 5.941349866199, 6.000000000000, PF - 8 19*0.0D+00/ PF - DATA Q_PF/ 40422 - 1 1.57928501D+00, 1.70497972D+00, 1.91366658D+00, 2.50523268D+00, PF - 2 2.68271590D+00, 2.84846732D+00, 3.12658178D+00, 3.30536564D+00, PF - 3 3.53386010D+00, 3.78024369D+00, 4.14159528D+00, 4.61140504D+00, PF - 4 5.07450330D+00, 5.47619439D+00, 5.74764780D+00, 6.04273923D+00, PF - 5 6.48932284D+00, 6.70990554D+00, 6.94087508D+00, 7.33995127D+00, PF - 6 7.69323756D+00, 8.20100872D+00, 8.41055419D+00, 8.61638217D+00, PF - 7 8.94087739D+00, 9.21641946D+00, 9.31444462D+00, 9.37717829D+00, PF - 8 19*0.0D+00/ PF - DATA TQ_SF/ 40422 - 1 1.000000000000, 1.035649844313, 1.091275195274, 1.236525155432, SF - 2 1.635375179340, 1.813000015590, 1.973374877060, 2.103474799297, SF - 3 2.348224997033, 2.568100014079, 2.725625260937, 2.875924848535, SF - 4 3.278250028393, 3.557349913894, 3.797024741321, 3.911150097042, SF - 5 4.028474989950, 4.346525018776, 4.473950150156, 4.608374941786, SF - 6 4.805950148794, 5.025399708833, 5.327325307197, 5.587774681100, SF - 7 5.800150167601, 5.923999974290, 6.000000000000, 20*0.0D+00/ SF - DATA Q_SF/ 40422 - 1 1.74701953D+00, 1.77910566D+00, 1.82971361D+00, 1.96449044D+00, SF - 2 2.34746165D+00, 2.52256888D+00, 2.68658763D+00, 2.82841722D+00, SF - 3 3.12503626D+00, 3.42696373D+00, 3.66584857D+00, 3.91113898D+00, SF - 4 4.63213371D+00, 5.16810804D+00, 5.64521682D+00, 5.87892996D+00, SF - 5 6.12418072D+00, 6.78919709D+00, 7.03751767D+00, 7.28016256D+00, SF - 6 7.60005812D+00, 7.91182320D+00, 8.28861129D+00, 8.58396422D+00, SF - 7 8.81304507D+00, 8.94351479D+00, 9.02274517D+00, 20*0.0D+00/ SF - DATA TQ_KF/ 40422 - 1 1.000000000000, 1.102999983412, 1.274050066124, 1.740199785130, KF - 2 1.864749825467, 1.993549858984, 2.308225046151, 2.437874918991, KF - 3 2.571425005820, 3.105399620647, 3.324249925065, 3.510550133593, KF - 4 3.640200296030, 3.756499870225, 3.941975024077, 4.077025233550, KF - 5 4.226575113512, 4.360199695016, 4.720000259172, 4.927349790917, KF - 6 5.131374881869, 5.623025334405, 5.849625286874, 6.000000000000, KF - 7 23*0.0D+00/ KF - DATA Q_KF/ 40422 - 1 1.40261504D+00, 1.50439617D+00, 1.67397545D+00, 2.13823296D+00, KF - 2 2.26268895D+00, 2.39218127D+00, 2.72858435D+00, 2.88635177D+00, KF - 3 3.06549015D+00, 3.94097283D+00, 4.35791255D+00, 4.73878776D+00, KF - 4 5.02343178D+00, 5.29455456D+00, 5.74061823D+00, 6.04918826D+00, KF - 5 6.35302396D+00, 6.58662040D+00, 7.07927299D+00, 7.31530844D+00, KF - 6 7.53621567D+00, 8.05173772D+00, 8.28439501D+00, 8.43757614D+00, KF - 7 23*0.0D+00/ KF - DATA TQ_CaF/ 40422 - 1 1.000000000000, 1.128325074307, 1.331674968270, 1.854925002366, CaF - 2 2.008474908449, 2.150074638476, 2.367925224289, 2.512749859787, CaF - 3 2.722274897556, 2.917549558346, 3.153025072541, 3.403250038091, CaF - 4 3.508749964394, 3.608499908773, 3.821299962602, 3.914275087277, CaF - 5 4.008299869180, 4.164974967394, 4.243300191596, 4.328300204712, CaF - 6 4.414275088265, 4.503049701452, 4.680150280765, 4.816299871436, CaF - 7 4.979124687574, 5.127774627470, 5.282225197096, 5.571875087021, CaF - 8 5.822875153191, 5.931125116343, 6.000000000000, 16*0.0D+00/ CaF - DATA Q_CaF/ 40422 - 1 1.62221045D+00, 1.74874185D+00, 1.95015289D+00, 2.47123325D+00, CaF - 2 2.62468951D+00, 2.76730909D+00, 2.99671113D+00, 3.16482687D+00, CaF - 3 3.44151112D+00, 3.73711872D+00, 4.13552672D+00, 4.59886740D+00, CaF - 4 4.80559929D+00, 5.00928757D+00, 5.49480027D+00, 5.74207399D+00, CaF - 5 6.01593493D+00, 6.50126428D+00, 6.74190645D+00, 6.99202242D+00, CaF - 6 7.22886572D+00, 7.45431026D+00, 7.84731436D+00, 8.10507428D+00, CaF - 7 8.37468854D+00, 8.59364377D+00, 8.80132143D+00, 9.15425055D+00, CaF - 8 9.43586869D+00, 9.55294380D+00, 9.62642738D+00, 16*0.0D+00/ CaF - DATA TQ_ScF/ 40422 - 1 1.000000000000, 1.114774813261, 1.295025096278, 1.784949834878, ScF - 2 2.000799866207, 2.189049737634, 2.622575402900, 2.823949979417, ScF - 3 3.050150156462, 3.230224579660, 3.404449834514, 3.519450339475, ScF - 4 3.628274742851, 3.767649948972, 3.871000099838, 3.966749847921, ScF - 5 4.118400139322, 4.192475096201, 4.269625372591, 4.374999986658, ScF - 6 4.475550280484, 4.673399857848, 4.956700303147, 5.118775089501, ScF - 7 5.278574975734, 5.576000030988, 5.852175020569, 5.941324860921, ScF - 8 6.000000000000, 18*0.0D+00/ ScF - DATA Q_ScF/ 40422 - 1 1.25509257D+00, 1.36795665D+00, 1.54606331D+00, 2.03317301D+00, ScF - 2 2.24850844D+00, 2.43695614D+00, 2.90729326D+00, 3.17342615D+00, ScF - 3 3.51793836D+00, 3.82209013D+00, 4.13917334D+00, 4.36534188D+00, ScF - 4 4.60023597D+00, 4.94507441D+00, 5.23842974D+00, 5.53579326D+00, ScF - 5 6.03226397D+00, 6.27284478D+00, 6.51448513D+00, 6.82342325D+00, ScF - 6 7.09218023D+00, 7.54824856D+00, 8.06587919D+00, 8.31154424D+00, ScF - 7 8.52951244D+00, 8.89304161D+00, 9.20132502D+00, 9.29721917D+00, ScF - 8 9.35964076D+00, 18*0.0D+00/ ScF - DATA TQ_MnF/ 40422 - 1 1.000000000000, 1.123899986260, 1.320425171020, 1.829524900446, MnF - 2 1.997799951866, 2.150624757645, 2.405624856621, 2.554975291966, MnF - 3 2.703125245215, 2.840850019155, 3.122100334455, 3.413150270046, MnF - 4 3.542799595942, 3.669399938818, 3.920250057074, 4.036725219347, MnF - 5 4.147924962488, 4.325824979712, 4.461399813468, 4.610099683973, MnF - 6 4.750749879375, 5.029374843657, 5.175200138681, 5.338774892224, MnF - 7 5.589875125643, 5.798299822417, 5.923374842616, 6.000000000000, MnF - 8 19*0.0D+00/ MnF - DATA Q_MnF/ 40422 - 1 2.09875364D+00, 2.22060470D+00, 2.41487333D+00, 2.92125505D+00, MnF - 2 3.08919924D+00, 3.24257113D+00, 3.51027690D+00, 3.68473620D+00, MnF - 3 3.87735973D+00, 4.07517610D+00, 4.52933998D+00, 5.05303002D+00, MnF - 4 5.29931092D+00, 5.54686001D+00, 6.06696222D+00, 6.32962897D+00, MnF - 5 6.59436047D+00, 7.03136665D+00, 7.35477399D+00, 7.68205347D+00, MnF - 6 7.95946458D+00, 8.42486272D+00, 8.63380334D+00, 8.84828271D+00, MnF - 7 9.14926993D+00, 9.38234007D+00, 9.51749295D+00, 9.59901565D+00, MnF - 8 19*0.0D+00/ MnF - DATA TQ_NiF/ 40422 - 1 1.000000000000, 1.127250046816, 1.334725042847, 1.934399933896, NiF - 2 2.078375196618, 2.225300340010, 2.547649702102, 2.675925030046, NiF - 3 2.812624993264, 3.008124823348, 3.242550292140, 3.463699875233, NiF - 4 3.758749966960, 4.043149668348, 4.162075285949, 4.284224979286, NiF - 5 4.508549925736, 4.724700326521, 4.884375083568, 5.025074641370, NiF - 6 5.426849866684, 5.657450252272, 5.821049918981, 5.932424904794, NiF - 7 6.000000000000, 22*0.0D+00/ NiF - DATA Q_NiF/ 40422 - 1 1.25365560D+00, 1.37880906D+00, 1.58394751D+00, 2.18077144D+00, NiF - 2 2.32453469D+00, 2.47197152D+00, 2.81509159D+00, 2.97011700D+00, NiF - 3 3.15191592D+00, 3.44184752D+00, 3.82890513D+00, 4.22268027D+00, NiF - 4 4.77537471D+00, 5.32523635D+00, 5.55790359D+00, 5.79697810D+00, NiF - 5 6.22667978D+00, 6.61059486D+00, 6.86745910D+00, 7.07506928D+00, NiF - 6 7.59298857D+00, 7.85731966D+00, 8.03635281D+00, 8.15543289D+00, NiF - 7 8.22682389D+00, 22*0.0D+00/ NiF - DATA TQ_CuF/ 40422 - 1 1.000000000000, 1.102149967282, 1.262249859124, 1.798225147904, CuF - 2 2.084200181856, 2.250149977636, 2.514900307546, 2.690424675024, CuF - 3 2.871600223964, 3.122800374008, 3.343524964487, 3.454649987321, CuF - 4 3.556525053606, 3.776875031595, 3.874575060170, 3.975200354295, CuF - 5 4.113625012179, 4.189174724930, 4.273349906263, 4.361424954757, CuF - 6 4.453525170348, 4.633624924711, 4.975150362610, 5.125124970261, CuF - 7 5.283800040983, 5.575849999597, 5.823500052219, 5.932049965818, CuF - 8 6.000000000000, 18*0.0D+00/ CuF - DATA Q_CuF/ 40422 - 1 1.27266460D+00, 1.37316619D+00, 1.53135716D+00, 2.06438542D+00, CuF - 2 2.35019582D+00, 2.51882153D+00, 2.81116197D+00, 3.03578165D+00, CuF - 3 3.29902016D+00, 3.71226249D+00, 4.11336047D+00, 4.32721000D+00, CuF - 4 4.53134353D+00, 5.01963004D+00, 5.26910860D+00, 5.54901644D+00, CuF - 5 5.95534961D+00, 6.17620569D+00, 6.41353862D+00, 6.64716200D+00, CuF - 6 6.87235212D+00, 7.25372151D+00, 7.80051060D+00, 7.99521320D+00, CuF - 7 8.18609626D+00, 8.51526619D+00, 8.78155250D+00, 8.89583888D+00, CuF - 8 8.96679465D+00, 18*0.0D+00/ CuF - DATA TQ_ZnF/ 40422 - 1 1.000000000000, 1.127750058032, 1.330499944872, 1.857200059581, ZnF - 2 2.016600076028, 2.164050112453, 2.408350124340, 2.553524994705, ZnF - 3 2.695524799675, 2.829225062552, 3.076325098948, 3.337574639751, ZnF - 4 3.552174838128, 3.721774958866, 3.856774926329, 4.148174921945, ZnF - 5 4.374924999532, 4.617800252580, 4.782075165643, 4.935075419006, ZnF - 6 5.079100071399, 5.470225214376, 5.803074892264, 5.922374679704, ZnF - 7 6.000000000000, 22*0.0D+00/ ZnF - DATA Q_ZnF/ 40422 - 1 1.57230896D+00, 1.69804084D+00, 1.89859161D+00, 2.42269931D+00, ZnF - 2 2.58184049D+00, 2.72994394D+00, 2.98653912D+00, 3.15552993D+00, ZnF - 3 3.33880549D+00, 3.52897968D+00, 3.92175068D+00, 4.38311142D+00, ZnF - 4 4.78852740D+00, 5.12458011D+00, 5.40390396D+00, 6.03752766D+00, ZnF - 5 6.53535098D+00, 7.04586379D+00, 7.36273997D+00, 7.63110718D+00, ZnF - 6 7.86042825D+00, 8.39350087D+00, 8.78241757D+00, 8.91368295D+00, ZnF - 7 8.99754071D+00, 22*0.0D+00/ ZnF - DATA TQ_GaF/ 40422 - 1 1.000000000000, 1.130325127955, 1.337675092035, 1.860075137662, GaF - 2 2.025924815296, 2.175500097024, 2.401799993732, 2.559575324697, GaF - 3 2.803700014890, 3.036950254438, 3.269175282665, 3.514325189996, GaF - 4 3.631149928675, 3.743725104860, 3.975625283612, 4.065849750115, GaF - 5 4.159274968746, 4.304675235436, 4.381424883255, 4.460000050117, GaF - 6 4.564924602047, 4.664550032512, 4.839975169555, 5.129675055185, GaF - 7 5.360149678779, 5.607975012190, 5.793799820577, 5.922324688276, GaF - 8 6.000000000000, 18*0.0D+00/ GaF - DATA Q_GaF/ 40422 - 1 1.29551615D+00, 1.42391011D+00, 1.62917777D+00, 2.14929891D+00, GaF - 2 2.31500295D+00, 2.46555631D+00, 2.70398270D+00, 2.88859410D+00, GaF - 3 3.21930411D+00, 3.58725177D+00, 3.99519724D+00, 4.46214150D+00, GaF - 4 4.69762817D+00, 4.93496475D+00, 5.48381868D+00, 5.73322521D+00, GaF - 5 6.01457974D+00, 6.47928395D+00, 6.72505168D+00, 6.96960139D+00, GaF - 6 7.27855840D+00, 7.54929887D+00, 7.96984738D+00, 8.52772613D+00, GaF - 7 8.88377023D+00, 9.21244587D+00, 9.43557950D+00, 9.58216424D+00, GaF - 8 9.66846485D+00, 18*0.0D+00/ GaF - DATA TQ_GeF/ 40422 - 1 1.000000000000, 1.045150080554, 1.115724792440, 1.297450125760, GeF - 2 1.568850141532, 1.857825076133, 2.025499721563, 2.200624931526, GeF - 3 2.343574953231, 2.525874803579, 2.639075143012, 2.761025054757, GeF - 4 3.069974698772, 3.206000134189, 3.354249660658, 3.516925016791, GeF - 5 3.662500381695, 3.907325231730, 4.001799691376, 4.100825254255, GeF - 6 4.235324727181, 4.393450129727, 4.550725077866, 4.708900226730, GeF - 7 4.879024916842, 5.045924917989, 5.185550321868, 5.329025088402, GeF - 8 5.578575170770, 5.771825138823, 5.914400055681, 6.000000000000, GeF - 9 15*0.0D+00/ GeF - DATA Q_GeF/ 40422 - 1 1.61160623D+00, 1.65379610D+00, 1.72031306D+00, 1.89416160D+00, GeF - 2 2.15851770D+00, 2.44359357D+00, 2.61004813D+00, 2.78547519D+00, GeF - 3 2.93376223D+00, 3.14343764D+00, 3.29414587D+00, 3.47858930D+00, GeF - 4 4.03504628D+00, 4.30561961D+00, 4.60930804D+00, 4.94982185D+00, GeF - 5 5.26173635D+00, 5.82286593D+00, 6.06322737D+00, 6.33153466D+00, GeF - 6 6.71065937D+00, 7.14733202D+00, 7.54422890D+00, 7.89362443D+00, GeF - 7 8.21480344D+00, 8.48477234D+00, 8.68548393D+00, 8.87509517D+00, GeF - 8 9.17863143D+00, 9.39872562D+00, 9.55542669D+00, 9.64773223D+00, GeF - 9 15*0.0D+00/ GeF - DATA TQ_AsF/ 40422 - 1 1.000000000000, 1.113824974729, 1.381650152526, 1.535574866419, AsF - 2 1.723274868075, 1.878450080060, 2.100175360743, 2.199399892618, AsF - 3 2.299725137558, 2.636225029042, 2.802449767583, 2.961899725949, AsF - 4 3.207525442362, 3.478999707446, 3.579425024243, 3.684475316665, AsF - 5 3.772050100922, 3.873200292086, 3.958925230225, 4.046724779256, AsF - 6 4.201500127916, 4.277350129256, 4.357999978240, 4.442250048484, AsF - 7 4.528449993383, 4.704400027776, 4.835699923877, 4.990924967009, AsF - 8 5.139475217359, 5.293274703674, 5.578425195067, 5.828875110884, AsF - 9 5.933300057755, 6.000000000000, 13*0.0D+00/ AsF - DATA Q_AsF/ 40422 - 1 1.76611383D+00, 1.87819351D+00, 2.14346243D+00, 2.29764501D+00, AsF - 2 2.49309972D+00, 2.66778021D+00, 2.93999099D+00, 3.06699837D+00, AsF - 3 3.19701388D+00, 3.65468147D+00, 3.90444675D+00, 4.16240927D+00, AsF - 4 4.59224665D+00, 5.10939772D+00, 5.31328458D+00, 5.53626993D+00, AsF - 5 5.73340019D+00, 5.98208135D+00, 6.21824479D+00, 6.48660488D+00, AsF - 6 6.99703612D+00, 7.24468776D+00, 7.49512729D+00, 7.73805193D+00, AsF - 7 7.96533235D+00, 8.36669214D+00, 8.62035483D+00, 8.88218914D+00, AsF - 8 9.10428367D+00, 9.31318349D+00, 9.66296484D+00, 9.94517059D+00, AsF - 9 1.00584809D+01, 1.01298709D+01, 13*0.0D+00/ AsF - DATA TQ_SeF/ 40422 - 1 1.000000000000, 1.061674990466, 1.157174846846, 1.416799989659, SeF - 2 1.956374944821, 2.093374925785, 2.232625074524, 2.558300061179, SeF - 3 2.683375068147, 2.818574942915, 3.016400099710, 3.253749843924, SeF - 4 3.477225012125, 3.769225295452, 4.049400059860, 4.168774825332, SeF - 5 4.291599673836, 4.514025137809, 4.730299594163, 4.888149946738, SeF - 6 5.029299855701, 5.401399916728, 5.642599937913, 5.824099955286, SeF - 7 5.933050006141, 6.000000000000, 21*0.0D+00/ SeF - DATA Q_SeF/ 40422 - 1 1.91488792D+00, 1.97261205D+00, 2.06299098D+00, 2.31321824D+00, SeF - 2 2.84459508D+00, 2.98075690D+00, 3.12001383D+00, 3.46593472D+00, SeF - 3 3.61684903D+00, 3.79612796D+00, 4.08890193D+00, 4.48066508D+00, SeF - 4 4.87878085D+00, 5.42591222D+00, 5.96753546D+00, 6.20105114D+00, SeF - 5 6.44146335D+00, 6.86784821D+00, 7.25274808D+00, 7.50742666D+00, SeF - 6 7.71639561D+00, 8.20019501D+00, 8.47908151D+00, 8.67833524D+00, SeF - 7 8.79495876D+00, 8.86577161D+00, 21*0.0D+00/ SeF - DATA TQ_BrF/ 40422 - 1 1.000000000000, 1.133675200214, 1.345774801625, 1.898300047217, BrF - 2 2.055725182326, 2.200399880521, 2.433775148022, 2.575724976166, BrF - 3 2.739849798891, 2.902000053439, 3.109374764352, 3.331525238470, BrF - 4 3.424050001904, 3.515625227209, 3.680700178970, 3.738849952558, BrF - 5 3.797574675980, 3.977924900468, 4.055500222476, 4.138074930161, BrF - 6 4.234374763690, 4.332100386960, 4.529224861584, 4.703350201220, BrF - 7 4.868875087366, 5.044349938392, 5.205099956583, 5.494025042319, BrF - 8 5.833750237904, 5.933575114531, 6.000000000000, 16*0.0D+00/ BrF - DATA Q_BrF/ 40422 - 1 1.29976420D+00, 1.43148407D+00, 1.64149864D+00, 2.19173643D+00, BrF - 2 2.34904166D+00, 2.49459463D+00, 2.74019916D+00, 2.90533937D+00, BrF - 3 3.11877301D+00, 3.35530898D+00, 3.69198320D+00, 4.08801093D+00, BrF - 4 4.26273280D+00, 4.44344938D+00, 4.81302523D+00, 4.96672250D+00, BrF - 5 5.13668520D+00, 5.71472361D+00, 5.96312670D+00, 6.21356204D+00, BrF - 6 6.48195274D+00, 6.72681685D+00, 7.14394371D+00, 7.44447530D+00, BrF - 7 7.68910026D+00, 7.91975292D+00, 8.11442258D+00, 8.44065749D+00, BrF - 8 8.80272048D+00, 8.90653405D+00, 8.97516740D+00, 16*0.0D+00/ BrF - DATA TQ_RbF/ 40422 - 1 1.000000000000, 1.250150023495, 1.701474846669, 1.927774783177, RbF - 2 2.257349714089, 2.388825090082, 2.524374725385, 3.075249864965, RbF - 3 3.308175020587, 3.506424883928, 3.640525243768, 3.761974887258, RbF - 4 3.958000388111, 4.094600167341, 4.231674899079, 4.350525288233, RbF - 5 4.714375028763, 4.920774940240, 5.125174961741, 5.609824700054, RbF - 6 5.846300058378, 6.000000000000, 25*0.0D+00/ RbF - DATA Q_RbF/ 40422 - 1 1.52440296D+00, 1.77266436D+00, 2.22252981D+00, 2.44937816D+00, RbF - 2 2.80155151D+00, 2.96214640D+00, 3.14484296D+00, 4.05303745D+00, RbF - 3 4.49830805D+00, 4.90433087D+00, 5.19858373D+00, 5.48079777D+00, RbF - 4 5.94897752D+00, 6.25678498D+00, 6.53145731D+00, 6.73842360D+00, RbF - 5 7.23398961D+00, 7.46725766D+00, 7.68778274D+00, 8.19560045D+00, RbF - 6 8.43836527D+00, 8.59488458D+00, 25*0.0D+00/ RbF - DATA TQ_SrF/ 40422 - 1 1.000000000000, 1.130025122195, 1.338600120751, 1.807024896486, SrF - 2 1.958199991244, 2.097449857201, 2.303124913247, 2.452450315603, SrF - 3 2.679400178885, 2.896100269904, 3.124275134653, 3.375274966494, SrF - 4 3.482400067434, 3.580950132587, 3.805400226769, 3.896900131178, SrF - 5 3.987925135085, 4.149574694903, 4.229324642733, 4.316049802490, SrF - 6 4.406900147451, 4.499750051604, 4.691349879513, 4.955475042361, SrF - 7 5.118450142291, 5.281625071009, 5.548699899956, 5.756424873547, SrF - 8 5.908975028107, 6.000000000000, 17*0.0D+00/ SrF - DATA Q_SrF/ 40422 - 1 1.75074899D+00, 1.87943374D+00, 2.08655602D+00, 2.55351364D+00, SrF - 2 2.70467272D+00, 2.84511530D+00, 3.06195280D+00, 3.23530464D+00, SrF - 3 3.53730157D+00, 3.87088421D+00, 4.26235485D+00, 4.73021186D+00, SrF - 4 4.94091804D+00, 5.14267853D+00, 5.65786188D+00, 5.90318586D+00, SrF - 5 6.16896687D+00, 6.67024420D+00, 6.91611420D+00, 7.17308978D+00, SrF - 6 7.42611597D+00, 7.66548470D+00, 8.09907012D+00, 8.58607916D+00, SrF - 7 8.83976291D+00, 9.06854113D+00, 9.40510741D+00, 9.64529654D+00, SrF - 8 9.81387827D+00, 9.91218683D+00, 17*0.0D+00/ SrF - DATA TQ_YF/ 40422 - 1 1.000000000000, 1.133900206055, 1.347274851694, 1.879550116503, YF - 2 2.036300131508, 2.180925151311, 2.405674867523, 2.550725066461, YF - 3 2.759700167218, 2.956050148537, 3.190999781581, 3.314024755677, YF - 4 3.432199937186, 3.536250114282, 3.635650103261, 3.843549953182, YF - 5 3.936775139679, 4.031049965560, 4.184325280255, 4.260050206361, YF - 6 4.341749863702, 4.423349833229, 4.507049777851, 4.671999746491, YF - 7 4.846100073391, 4.993600108337, 5.144150284686, 5.291499699219, YF - 8 5.574699869205, 5.822375188361, 5.931525051251, 6.000000000000, YF - 9 15*0.0D+00/ YF - DATA Q_YF/ 40422 - 1 1.38626092D+00, 1.51856299D+00, 1.73022928D+00, 2.26068204D+00, YF - 2 2.41735395D+00, 2.56293579D+00, 2.79941280D+00, 2.96783591D+00, YF - 3 3.24368208D+00, 3.54051420D+00, 3.93680981D+00, 4.15876107D+00, YF - 4 4.38000263D+00, 4.58183410D+00, 4.78356676D+00, 5.26414196D+00, YF - 5 5.52246317D+00, 5.81396156D+00, 6.32378788D+00, 6.57304447D+00, YF - 6 6.82862360D+00, 7.06503917D+00, 7.28577840D+00, 7.65795099D+00, YF - 7 7.97498584D+00, 8.20031762D+00, 8.40419726D+00, 8.58792819D+00, YF - 8 8.91623960D+00, 9.18755031D+00, 9.30400992D+00, 9.37631818D+00, YF - 9 15*0.0D+00/ YF - DATA TQ_AgF/ 40422 - 1 1.000000000000, 1.122749961912, 1.319100144888, 1.780400150325, AgF - 2 1.936574991511, 2.082225403076, 2.319174840907, 2.460849890665, AgF - 3 2.607400061703, 2.748750206087, 3.007599711404, 3.279449833374, AgF - 4 3.406600086681, 3.520475378764, 3.759950213891, 3.894975459270, AgF - 5 4.022000141030, 4.216549896265, 4.345975109967, 4.486900072318, AgF - 6 4.622775375411, 4.984399747778, 5.128424773794, 5.283050164389, AgF - 7 5.573175110616, 5.779649771862, 5.917124598666, 6.000000000000, AgF - 8 19*0.0D+00/ AgF - DATA Q_AgF/ 40422 - 1 1.42473112D+00, 1.54612836D+00, 1.74098289D+00, 2.20064988D+00, AgF - 2 2.35670238D+00, 2.50319429D+00, 2.75247475D+00, 2.91732375D+00, AgF - 3 3.10663211D+00, 3.30895405D+00, 3.72577041D+00, 4.21540728D+00, AgF - 4 4.45935129D+00, 4.68582775D+00, 5.19401761D+00, 5.50571776D+00, AgF - 5 5.81535879D+00, 6.30169858D+00, 6.61229186D+00, 6.92183194D+00, AgF - 6 7.18620635D+00, 7.74960013D+00, 7.93708175D+00, 8.12594519D+00, AgF - 7 8.45886418D+00, 8.68455016D+00, 8.83118327D+00, 8.91847834D+00, AgF - 8 19*0.0D+00/ AgF - DATA TQ_CdF/ 40422 - 1 1.000000000000, 1.125150012034, 1.325274831357, 1.805624854416, CdF - 2 1.958750010864, 2.101725095895, 2.338874923647, 2.477899895829, CdF - 3 2.610399733164, 2.736374937338, 3.121350169014, 3.429100107925, CdF - 4 3.741075004571, 3.872425394637, 4.013575041384, 4.126899680696, CdF - 5 4.248000358843, 4.520050466722, 4.636899912064, 4.764375203522, CdF - 6 4.908325116481, 5.047849732185, 5.366650116092, 5.620700042111, CdF - 7 5.825749964489, 5.933125021625, 6.000000000000, 20*0.0D+00/ CdF - DATA Q_CdF/ 40422 - 1 1.72370553D+00, 1.84746530D+00, 2.04605424D+00, 2.52465244D+00, CdF - 2 2.67760898D+00, 2.82130650D+00, 3.07023667D+00, 3.23114025D+00, CdF - 3 3.39999690D+00, 3.57585387D+00, 4.19484237D+00, 4.75077950D+00, CdF - 4 5.34401844D+00, 5.59947837D+00, 5.87850762D+00, 6.10761103D+00, CdF - 5 6.35796311D+00, 6.92191581D+00, 7.15146695D+00, 7.38619976D+00, CdF - 6 7.62974545D+00, 7.84514680D+00, 8.27681726D+00, 8.57996900D+00, CdF - 7 8.80887110D+00, 8.92500123D+00, 8.99635068D+00, 20*0.0D+00/ CdF - DATA TQ_InF/ 40422 - 1 1.000000000000, 1.130900138994, 1.340675173882, 1.824174969947, InF - 2 1.980800027757, 2.124250121797, 2.332150394073, 2.482899993872, InF - 3 2.698700031881, 2.928524988819, 3.169599987425, 3.313424861791, InF - 4 3.452700294553, 3.575299866840, 3.694374811493, 3.802724814311, InF - 5 3.911250119027, 4.005674990828, 4.104424644381, 4.241950207920, InF - 6 4.313024905904, 4.391175155074, 4.470525189634, 4.551649918830, InF - 7 4.713624866946, 4.869424997918, 5.014650262868, 5.166274747157, InF - 8 5.309150226520, 5.585175005585, 5.818624938758, 5.930300250595, InF - 9 6.000000000000, 14*0.0D+00/ InF - DATA Q_InF/ 40422 - 1 1.43020340D+00, 1.55969154D+00, 1.76794007D+00, 2.24987472D+00, InF - 2 2.40646356D+00, 2.55111065D+00, 2.77038423D+00, 2.94572365D+00, InF - 3 3.23250395D+00, 3.58627319D+00, 4.00246429D+00, 4.26847233D+00, InF - 4 4.53727887D+00, 4.78362002D+00, 5.03431239D+00, 5.27765200D+00, InF - 5 5.54567793D+00, 5.80835133D+00, 6.11622677D+00, 6.57972298D+00, InF - 6 6.81827064D+00, 7.06874257D+00, 7.30492479D+00, 7.52501974D+00, InF - 7 7.90153664D+00, 8.19768937D+00, 8.43204602D+00, 8.64825778D+00, InF - 8 8.83458677D+00, 9.16534955D+00, 9.42641791D+00, 9.54731483D+00, InF - 9 9.62177122D+00, 14*0.0D+00/ InF - DATA TQ_SnF/ 40422 - 1 1.000000000000, 1.058074909806, 1.147850049148, 1.392949936178, SnF - 2 1.889124839599, 2.126874666933, 2.470800129348, 2.856349831085, SnF - 3 2.998300289127, 3.140275301473, 3.319649754096, 3.448300082505, SnF - 4 3.547149720516, 3.643150060723, 3.833925224311, 3.929675253254, SnF - 5 4.027850094284, 4.172049732911, 4.318974876746, 4.472249891057, SnF - 6 4.658425110852, 4.799975182364, 4.938474825514, 5.129324976396, SnF - 7 5.325349886557, 5.597824929603, 5.843900028555, 5.939149721718, SnF - 8 6.000000000000, 18*0.0D+00/ SnF - DATA Q_SnF/ 40422 - 1 1.73104930D+00, 1.78631548D+00, 1.87242116D+00, 2.11062634D+00, SnF - 2 2.60069603D+00, 2.83825896D+00, 3.20855628D+00, 3.73905030D+00, SnF - 3 3.97782744D+00, 4.24314804D+00, 4.61130944D+00, 4.89104122D+00, SnF - 4 5.11169106D+00, 5.33020135D+00, 5.78485981D+00, 6.03042978D+00, SnF - 5 6.29610120D+00, 6.69958861D+00, 7.09921467D+00, 7.47974904D+00, SnF - 6 7.88396274D+00, 8.15143318D+00, 8.38344894D+00, 8.66414834D+00, SnF - 7 8.91972319D+00, 9.24306002D+00, 9.51666772D+00, 9.61947662D+00, SnF - 8 9.68445171D+00, 18*0.0D+00/ SnF - DATA TQ_SbF/ 40422 - 1 1.000000000000, 1.124875006903, 1.323825007917, 1.815500076625, SbF - 2 1.986200153589, 2.149399719977, 2.312949932904, 2.460299978377, SbF - 3 2.569699750275, 2.681750012575, 2.809700352124, 2.998325284875, SbF - 4 3.120675020117, 3.258499905034, 3.405149773596, 3.572425212551, SbF - 5 3.686825119902, 3.802599788038, 3.920475017396, 4.030699888832, SbF - 6 4.202300300192, 4.338549838404, 4.469025071217, 4.598625089917, SbF - 7 4.742600282619, 4.981649900604, 5.129750072069, 5.289175095020, SbF - 8 5.571550019188, 5.815924790257, 5.929300151805, 6.000000000000, SbF - 9 15*0.0D+00/ SbF - DATA Q_SbF/ 40422 - 1 1.88059378D+00, 2.00402337D+00, 2.20138725D+00, 2.69127823D+00, SbF - 2 2.86180815D+00, 3.02592638D+00, 3.19659790D+00, 3.36632063D+00, SbF - 3 3.50945748D+00, 3.67481277D+00, 3.88653568D+00, 4.23365794D+00, SbF - 4 4.47352379D+00, 4.75238814D+00, 5.05739649D+00, 5.41728556D+00, SbF - 5 5.67336843D+00, 5.94448258D+00, 6.23734315D+00, 6.52775154D+00, SbF - 6 6.99479340D+00, 7.35021279D+00, 7.65802975D+00, 7.92638553D+00, SbF - 7 8.18345132D+00, 8.53746048D+00, 8.72740125D+00, 8.91786388D+00, SbF - 8 9.23570250D+00, 9.49908491D+00, 9.61877019D+00, 9.69276484D+00, SbF - 9 15*0.0D+00/ SbF - DATA TQ_IF/ 40422 - 1 1.000000000000, 1.135050226147, 1.350724932316, 1.874999983185, IF - 2 2.030249780792, 2.173524866905, 2.388600041937, 2.535099873527, IF - 3 2.742725274642, 2.950374891691, 3.163175260707, 3.344475174646, IF - 4 3.434525308221, 3.519750403437, 3.684275271921, 3.746750254363, IF - 5 3.809850375411, 3.894375331773, 3.990124803811, 4.061275206508, IF - 6 4.131649849078, 4.231899949266, 4.322075125348, 4.519000252482, IF - 7 4.678499984500, 4.849225210664, 5.019100269867, 5.190749746583, IF - 8 5.528749942393, 5.847099925701, 6.000000000000, 16*0.0D+00/ IF - DATA Q_IF/ 40422 - 1 1.40259072D+00, 1.53609221D+00, 1.75011516D+00, 2.27267473D+00, IF - 2 2.42787918D+00, 2.57223724D+00, 2.79878684D+00, 2.96888107D+00, IF - 3 3.24303946D+00, 3.55824884D+00, 3.91817209D+00, 4.24887290D+00, IF - 4 4.42141434D+00, 4.59322905D+00, 4.98447046D+00, 5.16961354D+00, IF - 5 5.37987017D+00, 5.68785797D+00, 6.04817567D+00, 6.30831352D+00, IF - 6 6.55150565D+00, 6.86738917D+00, 7.11907092D+00, 7.57162363D+00, IF - 7 7.86231653D+00, 8.12426125D+00, 8.35344963D+00, 8.56560939D+00, IF - 8 8.95089024D+00, 9.29173740D+00, 9.45108719D+00, 16*0.0D+00/ IF - DATA TQ_CsF/ 40422 - 1 1.000000000000, 1.285624854204, 1.679999837588, 1.813150019064, CsF - 2 1.939875038165, 2.274674677439, 2.510150221379, 2.845300204581, CsF - 3 3.074274928977, 3.320099719267, 3.523224919192, 3.654299853476, CsF - 4 3.773974783792, 3.967549723270, 4.102349990465, 4.242825270793, CsF - 5 4.366725142225, 4.728474788159, 4.937000075849, 5.145100444679, CsF - 6 5.629274951627, 5.849175196343, 6.000000000000, 24*0.0D+00/ CsF - DATA Q_CsF/ 40422 - 1 1.58157504D+00, 1.86538612D+00, 2.25869211D+00, 2.39187350D+00, CsF - 2 2.51969950D+00, 2.88469654D+00, 3.19367409D+00, 3.72177042D+00, CsF - 3 4.13050221D+00, 4.60279045D+00, 5.02103161D+00, 5.31047027D+00, CsF - 4 5.59042327D+00, 6.05647048D+00, 6.36349399D+00, 6.64848261D+00, CsF - 5 6.86674723D+00, 7.36618889D+00, 7.60294330D+00, 7.82679941D+00, CsF - 6 8.33244068D+00, 8.55800710D+00, 8.71160924D+00, 24*0.0D+00/ CsF - DATA TQ_BaF/ 40422 - 1 1.000000000000, 1.129675112516, 1.339750156452, 1.780350158983, BaF - 2 1.932799891915, 2.072350186777, 2.274824653015, 2.429325149731, BaF - 3 2.551050014848, 2.670549987181, 2.902025059028, 3.122625402406, BaF - 4 3.342899826225, 3.447025116891, 3.540674842401, 3.666174759988, BaF - 5 3.758474910371, 3.848775114222, 3.937624995427, 4.098625093731, BaF - 6 4.177349804205, 4.263425000847, 4.356549868250, 4.452725303560, BaF - 7 4.645750318223, 4.795549991881, 4.954525015834, 5.111750028511, BaF - 8 5.262874890710, 5.559525316006, 5.813674805421, 5.927749824957, BaF - 9 6.000000000000, 14*0.0D+00/ BaF - DATA Q_BaF/ 40422 - 1 1.81460707D+00, 1.94313072D+00, 2.15194775D+00, 2.59133424D+00, BaF - 2 2.74379145D+00, 2.88460825D+00, 3.09825720D+00, 3.27803261D+00, BaF - 3 3.43446138D+00, 3.60193490D+00, 3.96339237D+00, 4.34576443D+00, BaF - 4 4.75645764D+00, 4.96092146D+00, 5.15374222D+00, 5.43510130D+00, BaF - 5 5.66801558D+00, 5.92298255D+00, 6.19909348D+00, 6.73441065D+00, BaF - 6 6.99468697D+00, 7.26724312D+00, 7.54236855D+00, 7.80221843D+00, BaF - 7 8.25086676D+00, 8.54163581D+00, 8.80887510D+00, 9.04287057D+00, BaF - 8 9.24762562D+00, 9.61165833D+00, 9.89831135D+00, 1.00221528D+01, BaF - 9 1.00994503D+01, 14*0.0D+00/ BaF - DATA TQ_LaF/ 40422 - 1 1.000000000000, 1.121124915179, 1.312174984337, 1.829624903091, LaF - 2 1.968500046962, 2.109374772024, 2.436300183673, 2.561925100420, LaF - 3 2.699574880996, 2.896475208140, 3.125449937737, 3.390500269762, LaF - 4 3.672349659945, 3.898349887770, 4.098350033085, 4.279149882262, LaF - 5 4.401900032209, 4.521925120643, 4.610399749296, 4.699799855895, LaF - 6 4.812175059018, 4.911700209042, 5.139625249453, 5.274774668690, LaF - 7 5.410800018331, 5.615599907698, 5.854549604042, 6.000000000000, LaF - 8 19*0.0D+00/ LaF - DATA Q_LaF/ 40422 - 1 1.45688551D+00, 1.57676843D+00, 1.76645187D+00, 2.28225087D+00, LaF - 2 2.42102608D+00, 2.56248810D+00, 2.91083049D+00, 3.06289823D+00, LaF - 3 3.24619215D+00, 3.53889920D+00, 3.91782587D+00, 4.39384583D+00, LaF - 4 4.92873387D+00, 5.37237108D+00, 5.77464774D+00, 6.14575858D+00, LaF - 5 6.39819145D+00, 6.63762134D+00, 6.80392740D+00, 6.95969176D+00, LaF - 6 7.13597473D+00, 7.27481724D+00, 7.54795892D+00, 7.69345254D+00, LaF - 7 7.83535029D+00, 8.04673482D+00, 8.29279348D+00, 8.44209727D+00, LaF - 8 19*0.0D+00/ LaF - DATA TQ_HoF/ 40422 - 1 1.000000000000, 1.103249986840, 1.267924951079, 1.789949971196, HoF - 2 2.078425188535, 2.245274937755, 2.503324760913, 2.666024794102, HoF - 3 2.832025356554, 3.114299898653, 3.377474590560, 3.488849948485, HoF - 4 3.608349933951, 3.709225161093, 3.824674850910, 3.922449669118, HoF - 5 4.025599758346, 4.162025275345, 4.237625175253, 4.320524813665, HoF - 6 4.397849970249, 4.478199851372, 4.634925205276, 4.975875242034, HoF - 7 5.130899967016, 5.288375235705, 5.577650320602, 5.834950034034, HoF - 8 6.000000000000, 18*0.0D+00/ HoF - DATA Q_HoF/ 40422 - 1 1.42881968D+00, 1.53091557D+00, 1.69423850D+00, 2.21426815D+00, HoF - 2 2.50269116D+00, 2.67217952D+00, 2.95610063D+00, 3.16169382D+00, HoF - 3 3.39759755D+00, 3.85437376D+00, 4.32954948D+00, 4.54205533D+00, HoF - 4 4.77786260D+00, 4.98577802D+00, 5.24072911D+00, 5.47775000D+00, HoF - 5 5.75062338D+00, 6.13238974D+00, 6.34258613D+00, 6.56378042D+00, HoF - 6 6.75730438D+00, 6.94314211D+00, 7.26000132D+00, 7.78481849D+00, HoF - 7 7.97881611D+00, 8.16242870D+00, 8.48171809D+00, 8.75507445D+00, HoF - 8 8.92704702D+00, 18*0.0D+00/ HoF - DATA TQ_YbF/ 40422 - 1 1.000000000000, 1.126850040191, 1.328774901940, 1.808649925588, YbF - 2 1.956074939101, 2.093424936327, 2.438599805189, 2.619724920709, YbF - 3 2.803725020228, 3.037900309053, 3.329774955417, 3.442575118814, YbF - 4 3.551724912282, 3.779174883135, 3.869275015858, 3.962424616667, YbF - 5 4.107949988056, 4.187025089335, 4.272025126978, 4.463499842672, YbF - 6 4.647150084090, 4.794424961072, 4.996775256092, 5.139250169218, YbF - 7 5.295025081416, 5.579500020938, 5.800300142117, 5.924225021693, YbF - 8 6.000000000000, 18*0.0D+00/ YbF - DATA Q_YbF/ 40422 - 1 1.76669447D+00, 1.89228004D+00, 2.09282928D+00, 2.57123524D+00, YbF - 2 2.71864770D+00, 2.85712747D+00, 3.23461081D+00, 3.46924579D+00, YbF - 3 3.73981168D+00, 4.12606763D+00, 4.65863383D+00, 4.87709167D+00, YbF - 4 5.09589410D+00, 5.59555131D+00, 5.82157854D+00, 6.07392962D+00, YbF - 5 6.48964924D+00, 6.71526998D+00, 6.95036706D+00, 7.43371890D+00, YbF - 6 7.82358035D+00, 8.08504254D+00, 8.38729279D+00, 8.57416858D+00, YbF - 7 8.76414579D+00, 9.08920199D+00, 9.32967275D+00, 9.46153120D+00, YbF - 8 9.54128735D+00, 18*0.0D+00/ YbF - DATA TQ_LuF/ 40422 - 1 1.000000000000, 1.134250215140, 1.348849889619, 1.868074848912, LuF - 2 2.025249666425, 2.169975051773, 2.391600077325, 2.539874979087, LuF - 3 2.761424985046, 2.976350157438, 3.216099959531, 3.425150179813, LuF - 4 3.524774647339, 3.613300050329, 3.744000056006, 3.826200056048, LuF - 5 3.908625077851, 3.989124927892, 4.151224878590, 4.231574876774, LuF - 6 4.317300075723, 4.406800125191, 4.500699891710, 4.681350077968, LuF - 7 5.007674739923, 5.152725100542, 5.303850059830, 5.445049683121, LuF - 8 5.585649927399, 5.845250232515, 5.939774618372, 6.000000000000, LuF - 9 15*0.0D+00/ LuF - DATA Q_LuF/ 40422 - 1 1.42130872D+00, 1.55408389D+00, 1.76710531D+00, 2.28468502D+00, LuF - 2 2.44179940D+00, 2.58752924D+00, 2.82081464D+00, 2.99315625D+00, LuF - 3 3.28760312D+00, 3.61730471D+00, 4.02804291D+00, 4.41516101D+00, LuF - 4 4.60883862D+00, 4.78856089D+00, 5.07918485D+00, 5.28803980D+00, LuF - 5 5.52410732D+00, 5.77946660D+00, 6.33493545D+00, 6.60960535D+00, LuF - 6 6.88963317D+00, 7.16150611D+00, 7.42074479D+00, 7.84297754D+00, LuF - 7 8.40007369D+00, 8.59553239D+00, 8.78218501D+00, 8.94718157D+00, LuF - 8 9.10568642D+00, 9.38821282D+00, 9.48866835D+00, 9.55214201D+00, LuF - 9 15*0.0D+00/ LuF - DATA TQ_HgF/ 40422 - 1 1.000000000000, 1.123999988377, 1.316900102423, 1.832049980782, HgF - 2 1.964100124302, 2.088824891053, 2.412175314075, 2.572625215189, HgF - 3 2.727100020587, 3.101075194208, 3.285349931722, 3.463774890715, HgF - 4 3.553249942759, 3.639475216182, 3.850975205143, 3.940224650610, HgF - 5 4.029674789631, 4.173299827642, 4.312175047646, 4.446575020666, HgF - 6 4.597549845921, 4.696975106283, 4.797499653393, 4.946425008513, HgF - 7 5.075774976199, 5.395275420450, 5.641525086924, 5.834475114732, HgF - 8 5.936500160225, 6.000000000000, 17*0.0D+00/ HgF - DATA Q_HgF/ 40422 - 1 1.72049414D+00, 1.84310453D+00, 2.03449753D+00, 2.54779256D+00, HgF - 2 2.67984150D+00, 2.80569989D+00, 3.15798373D+00, 3.36180985D+00, HgF - 3 3.58137760D+00, 4.19766981D+00, 4.53619329D+00, 4.88322053D+00, HgF - 4 5.06496675D+00, 5.24459231D+00, 5.69096047D+00, 5.87462055D+00, HgF - 5 6.05368997D+00, 6.33493429D+00, 6.61025214D+00, 6.88552490D+00, HgF - 6 7.19656252D+00, 7.39464232D+00, 7.58510905D+00, 7.84598971D+00, HgF - 7 8.05221678D+00, 8.49621745D+00, 8.79499708D+00, 9.01320930D+00, HgF - 8 9.12478143D+00, 9.19320470D+00, 17*0.0D+00/ HgF - DATA TQ_TlF/ 40422 - 1 1.000000000000, 1.126000026113, 1.326474850914, 1.793675047275, TlF - 2 1.938550025857, 2.073850004421, 2.414799990500, 2.599050175659, TlF - 3 2.785800018940, 3.058550115066, 3.352324999782, 3.477200016296, TlF - 4 3.611700009580, 3.725575284463, 3.830124953467, 3.943324988585, TlF - 5 4.055100291041, 4.201075036395, 4.272675021522, 4.352649954458, TlF - 6 4.499675064028, 4.643100043032, 4.795599983202, 4.951650155510, TlF - 7 5.104224664297, 5.260950078817, 5.558300046726, 5.799350051359, TlF - 8 5.922949753078, 6.000000000000, 17*0.0D+00/ TlF - DATA Q_TlF/ 40422 - 1 1.49953753D+00, 1.62437684D+00, 1.82358727D+00, 2.28945243D+00, TlF - 2 2.43434001D+00, 2.57081134D+00, 2.94371477D+00, 3.18245493D+00, TlF - 3 3.45769920D+00, 3.91272649D+00, 4.45722767D+00, 4.70330261D+00, TlF - 4 4.97951993D+00, 5.22537947D+00, 5.46438183D+00, 5.74257945D+00, TlF - 5 6.04043396D+00, 6.45114612D+00, 6.65041704D+00, 6.86353423D+00, TlF - 6 7.21828065D+00, 7.51600281D+00, 7.78908968D+00, 8.03463689D+00, TlF - 7 8.25139634D+00, 8.45685651D+00, 8.81392209D+00, 9.08273679D+00, TlF - 8 9.21591911D+00, 9.29776438D+00, 17*0.0D+00/ TlF - DATA TQ_PbF/ 40422 - 1 1.000000000000, 1.107475060417, 1.280450148144, 1.775175095844, PbF - 2 1.931699865162, 2.076475126357, 2.309900407070, 2.453875104312, PbF - 3 2.618650102609, 2.780524838744, 2.987625160424, 3.223575084847, PbF - 4 3.389125161003, 3.562949915899, 3.710674926593, 3.842499723516, PbF - 5 3.972024924992, 4.153499976449, 4.281199999074, 4.449274922150, PbF - 6 4.616750145624, 4.769000235888, 4.972174904872, 5.118650109805, PbF - 7 5.278824932539, 5.569699747098, 5.793724804923, 5.921724791142, PbF - 8 6.000000000000, 18*0.0D+00/ PbF - DATA Q_PbF/ 40422 - 1 2.10505399D+00, 2.20839920D+00, 2.37653938D+00, 2.86459983D+00, PbF - 2 3.02031289D+00, 3.16550489D+00, 3.41064096D+00, 3.57799510D+00, PbF - 3 3.79230179D+00, 4.02833741D+00, 4.36388942D+00, 4.78375864D+00, PbF - 4 5.10009082D+00, 5.45742068D+00, 5.78917348D+00, 6.11077383D+00, PbF - 5 6.44762953D+00, 6.93402165D+00, 7.26526698D+00, 7.66286545D+00, PbF - 6 8.00531406D+00, 8.27240340D+00, 8.57758438D+00, 8.77269732D+00, PbF - 7 8.97115321D+00, 9.30750643D+00, 9.55318215D+00, 9.68996054D+00, PbF - 8 9.77259800D+00, 18*0.0D+00/ PbF - DATA TQ_LiNa/ 40422 - 1 1.000000000000, 1.111400173935, 1.282899814853, 1.664649956788, LiNa - 2 1.878375077575, 2.019450346867, 2.166799663631, 2.364074930224, LiNa - 3 2.559750360866, 2.743525138642, 2.926849884862, 3.076475131597, LiNa - 4 3.263625050135, 3.343725008731, 3.416624697866, 3.619699945787, LiNa - 5 3.730624691088, 3.839525046765, 4.070974917042, 4.302274819651, LiNa - 6 4.490424855604, 4.683525109326, 4.878599821331, 5.080725080187, LiNa - 7 5.501549748610, 5.823800003753, 6.000000000000, 20*0.0D+00/ LiNa - DATA Q_LiNa/ 40422 - 1 1.25451935D+00, 1.36405553D+00, 1.53347742D+00, 1.91288409D+00, LiNa - 2 2.12928173D+00, 2.28015177D+00, 2.45193808D+00, 2.71284883D+00, LiNa - 3 3.00850527D+00, 3.31578471D+00, 3.64615241D+00, 3.93223369D+00, LiNa - 4 4.31784320D+00, 4.49538227D+00, 4.66282037D+00, 5.13608850D+00, LiNa - 5 5.38173339D+00, 5.60598968D+00, 6.02327521D+00, 6.37301668D+00, LiNa - 6 6.62274801D+00, 6.85742735D+00, 7.07970409D+00, 7.29981891D+00, LiNa - 7 7.73959325D+00, 8.06793825D+00, 8.24598813D+00, 20*0.0D+00/ LiNa - DATA TQ_AsP/ 40422 - 1 1.000000000000, 1.139749870261, 1.365574794308, 1.865674800560, AsP - 2 2.019750411297, 2.163425226108, 2.520725333109, 2.696775077608, AsP - 3 2.871375177417, 3.179275135091, 3.496950297409, 3.628049693391, AsP - 4 3.750974827457, 3.860299728436, 3.972299878024, 4.071224969472, AsP - 5 4.174725135627, 4.315974786096, 4.387899892918, 4.466174967273, AsP - 6 4.604424631003, 4.736975079769, 4.906525046484, 5.048149798183, AsP - 7 5.194899719728, 5.336324825960, 5.600225355060, 5.826550129398, AsP - 8 5.933325062916, 6.000000000000, 17*0.0D+00/ AsP - DATA Q_AsP/ 40422 - 1 1.56249981D+00, 1.70115187D+00, 1.92581160D+00, 2.42479934D+00, AsP - 2 2.57886264D+00, 2.72353397D+00, 3.11336285D+00, 3.34084167D+00, AsP - 3 3.59557776D+00, 4.10631047D+00, 4.69340868D+00, 4.94932083D+00, AsP - 4 5.19675573D+00, 5.42561825D+00, 5.67566202D+00, 5.91799350D+00, AsP - 5 6.19747558D+00, 6.60565289D+00, 6.81189940D+00, 7.02615986D+00, AsP - 6 7.36668211D+00, 7.64421074D+00, 7.93985384D+00, 8.14994573D+00, AsP - 7 8.34495626D+00, 8.51916462D+00, 8.82342847D+00, 9.07133136D+00, AsP - 8 9.18545921D+00, 9.25599975D+00, 17*0.0D+00/ AsP - DATA TQ_SbP/ 40422 - 1 1.000000000000, 1.358325108317, 1.809549937193, 1.955124920985, SbP - 2 2.091824848729, 2.431924971884, 2.604374648379, 2.775099640033, SbP - 3 3.092824819146, 3.417074620643, 3.551424961719, 3.675000188974, SbP - 4 3.786700215769, 3.906275008103, 4.009050032199, 4.118325151889, SbP - 5 4.261924897181, 4.341674875335, 4.427674808290, 4.568549929729, SbP - 6 4.704550002999, 5.037650363924, 5.180750187230, 5.330024929875, SbP - 7 5.600700273945, 5.829075079706, 5.934175238405, 6.000000000000, SbP - 8 19*0.0D+00/ SbP - DATA Q_SbP/ 40422 - 1 1.69773470D+00, 2.05443165D+00, 2.50488623D+00, 2.65051439D+00, SbP - 2 2.78835100D+00, 3.15934659D+00, 3.38069948D+00, 3.62769506D+00, SbP - 3 4.15196807D+00, 4.74971636D+00, 5.01107514D+00, 5.25829099D+00, SbP - 4 5.48921465D+00, 5.74984598D+00, 5.99116672D+00, 6.26746270D+00, SbP - 5 6.64850047D+00, 6.85845191D+00, 7.07609971D+00, 7.40272911D+00, SbP - 6 7.67774162D+00, 8.21079308D+00, 8.39981741D+00, 8.58307542D+00, SbP - 7 8.89370616D+00, 9.14261225D+00, 9.25445967D+00, 9.32383465D+00, SbP - 8 19*0.0D+00/ SbP - DATA TQ_BeS/ 40422 - 1 1.000000000000, 1.075924835842, 1.193325128143, 1.533524827540, BeS - 2 2.121225141670, 2.265025341902, 2.403025055303, 2.733149957719, BeS - 3 2.923624898216, 3.097524859364, 3.206775295604, 3.316574908184, BeS - 4 3.498925171000, 3.578600165995, 3.662675350744, 3.769550366948, BeS - 5 3.868400164181, 4.022150116164, 4.172649687157, 4.267624964207, BeS - 6 4.365274819366, 4.476900062935, 4.580675070708, 4.895200434886, BeS - 7 5.066549918407, 5.236900058758, 5.552549783353, 5.816749968006, BeS - 8 5.929225135990, 6.000000000000, 17*0.0D+00/ BeS - DATA Q_BeS/ 40422 - 1 9.62368670D-01, 1.03564814D+00, 1.14977576D+00, 1.48428488D+00, BeS - 2 2.06862142D+00, 2.21236134D+00, 2.35166819D+00, 2.71355805D+00, BeS - 3 2.96120755D+00, 3.21827436D+00, 3.39478012D+00, 3.58547264D+00, BeS - 4 3.94714503D+00, 4.13124366D+00, 4.34656272D+00, 4.65060416D+00, BeS - 5 4.95594538D+00, 5.45273230D+00, 5.92731643D+00, 6.20464180D+00, BeS - 6 6.46550081D+00, 6.73178757D+00, 6.95039131D+00, 7.48100586D+00, BeS - 7 7.71594856D+00, 7.92901909D+00, 8.29295999D+00, 8.57959442D+00, BeS - 8 8.69848865D+00, 8.77258895D+00, 17*0.0D+00/ BeS - DATA TQ_BS/ 40422 - 1 1.000000000000, 1.135500149987, 1.352474972840, 2.011150032920, BS - 2 2.209325165169, 2.399749648894, 2.539275083395, 2.680275261854, BS - 3 2.869874912712, 3.034974843933, 3.203825128319, 3.374275127538, BS - 4 3.536425149929, 3.652850108041, 3.776900037095, 3.903375002250, BS - 5 3.999450092368, 4.091549893021, 4.238125094755, 4.312200043550, BS - 6 4.388575042314, 4.489299886104, 4.586024855264, 4.767724970119, BS - 7 5.037400367760, 5.179975308652, 5.321174951451, 5.592649752649, BS - 8 5.810850285277, 5.927524777511, 6.000000000000, 16*0.0D+00/ BS - DATA Q_BS/ 40422 - 1 1.26094606D+00, 1.39200028D+00, 1.60421778D+00, 2.25727096D+00, BS - 2 2.45495052D+00, 2.64566418D+00, 2.78802645D+00, 2.93898032D+00, BS - 3 3.16353670D+00, 3.38604861D+00, 3.64067868D+00, 3.92267620D+00, BS - 4 4.21232192D+00, 4.43674952D+00, 4.70107139D+00, 5.01043328D+00, BS - 5 5.27746477D+00, 5.55695316D+00, 6.02656246D+00, 6.26267615D+00, BS - 6 6.49794523D+00, 6.78949313D+00, 7.04584118D+00, 7.46383182D+00, BS - 7 7.95871140D+00, 8.17820992D+00, 8.37641347D+00, 8.72073147D+00, BS - 8 8.97420240D+00, 9.10404856D+00, 9.18319191D+00, 16*0.0D+00/ BS - DATA TQ_MgS/ 40422 - 1 1.000000000000, 1.123499977791, 1.321525192782, 1.782499786668, MgS - 2 1.943050133937, 2.089725081096, 2.334125182113, 2.484974678255, MgS - 3 2.615974968656, 2.744125036642, 3.024174767133, 3.285900044371, MgS - 4 3.524849634185, 3.745424969671, 3.867075226302, 3.983724859857, MgS - 5 4.162150301855, 4.296699776413, 4.443774888584, 4.582225391464, MgS - 6 4.938374842048, 5.095850126899, 5.255350060878, 5.563724788310, MgS - 7 5.773474869611, 5.915024949634, 6.000000000000, 20*0.0D+00/ MgS - DATA Q_MgS/ 40422 - 1 1.42094537D+00, 1.54307299D+00, 1.73958089D+00, 2.19891312D+00, MgS - 2 2.35932312D+00, 2.50677540D+00, 2.76382007D+00, 2.94018130D+00, MgS - 3 3.10982139D+00, 3.29189003D+00, 3.74102175D+00, 4.21201514D+00, MgS - 4 4.67715548D+00, 5.14398696D+00, 5.42606368D+00, 5.71469038D+00, MgS - 5 6.17166160D+00, 6.50282582D+00, 6.82949842D+00, 7.09648934D+00, MgS - 6 7.63649186D+00, 7.83484388D+00, 8.02364996D+00, 8.36895284D+00, MgS - 7 8.59428842D+00, 8.74332778D+00, 8.83188056D+00, 20*0.0D+00/ MgS - DATA TQ_AlS/ 40422 - 1 1.000000000000, 1.125850023628, 1.328049882424, 1.804324819082, AlS - 2 1.982625076761, 2.143750191011, 2.406775107370, 2.559525314363, AlS - 3 2.724675297365, 2.885675112195, 3.090924995921, 3.362500191897, AlS - 4 3.475700266540, 3.575374883482, 3.719050051669, 3.821449994637, AlS - 5 3.941749976060, 4.056775003926, 4.221824951762, 4.355499656706, AlS - 6 4.526349914942, 4.696299965986, 5.003274746915, 5.150874788713, AlS - 7 5.306300088328, 5.584175173932, 5.801749895775, 5.924225021693, AlS - 8 6.000000000000, 18*0.0D+00/ AlS - DATA Q_AlS/ 40422 - 1 1.70304761D+00, 1.82743722D+00, 2.02802818D+00, 2.50255507D+00, AlS - 2 2.68064964D+00, 2.84241131D+00, 3.11887942D+00, 3.29827967D+00, AlS - 3 3.51607041D+00, 3.75368916D+00, 4.08933739D+00, 4.57902258D+00, AlS - 4 4.79628794D+00, 4.99465276D+00, 5.29762106D+00, 5.53199759D+00, AlS - 5 5.83151967D+00, 6.13915554D+00, 6.59648926D+00, 6.95746019D+00, AlS - 6 7.37783234D+00, 7.73683457D+00, 8.25495321D+00, 8.46331665D+00, AlS - 7 8.66526629D+00, 8.99737346D+00, 9.24065826D+00, 9.37327626D+00, AlS - 8 9.45413632D+00, 18*0.0D+00/ AlS - DATA TQ_SiS/ 40422 - 1 1.000000000000, 1.144074961819, 1.375050008939, 1.938675027018, SiS - 2 2.106274803601, 2.257974791479, 2.483499902609, 2.641700062816, SiS - 3 2.876749704798, 3.119299988514, 3.351200188182, 3.576150055446, SiS - 4 3.672974739817, 3.774824647214, 3.861875064243, 3.952250283292, SiS - 5 4.005050092039, 4.055650196765, 4.173599892480, 4.229674581929, SiS - 6 4.306025130630, 4.383249858326, 4.472449856439, 4.562999930570, SiS - 7 4.751974678652, 4.878349765149, 5.023574853872, 5.165874813136, SiS - 8 5.313674796332, 5.592024802233, 5.846724987893, 5.939724626639, SiS - 9 6.000000000000, 14*0.0D+00/ SiS - DATA Q_SiS/ 40422 - 1 1.36719528D+00, 1.50949040D+00, 1.73860838D+00, 2.30038454D+00, SiS - 2 2.46790351D+00, 2.62061013D+00, 2.85812281D+00, 3.04299363D+00, SiS - 3 3.35963027D+00, 3.73957160D+00, 4.14365497D+00, 4.56444009D+00, SiS - 4 4.75344632D+00, 4.96028416D+00, 5.15168697D+00, 5.38143890D+00, SiS - 5 5.53788761D+00, 5.70493510D+00, 6.14258490D+00, 6.35962585D+00, SiS - 6 6.64871862D+00, 6.92436964D+00, 7.21582402D+00, 7.48108936D+00, SiS - 7 7.94604461D+00, 8.20308898D+00, 8.45920465D+00, 8.68004287D+00, SiS - 8 8.88672649D+00, 9.23478264D+00, 9.52461846D+00, 9.62621337D+00, SiS - 9 9.69117333D+00, 14*0.0D+00/ SiS - DATA TQ_PS/ 40422 - 1 1.000000000000, 1.110625155617, 1.289724942521, 1.694425167396, PS - 2 1.810599957639, 1.927899785529, 2.080800102610, 2.235974871815, PS - 3 2.463324797826, 2.678950081801, 3.029324857968, 3.380225069137, PS - 4 3.526474934360, 3.663725165040, 3.790999807626, 3.929400193957, PS - 5 4.032925211305, 4.143100042035, 4.305675189604, 4.390575258545, PS - 6 4.480949758763, 4.615874959833, 4.745650018015, 4.939474660177, PS - 7 5.145125440562, 5.269425329645, 5.391825035516, 5.594250099159, PS - 8 5.863999932477, 6.000000000000, 17*0.0D+00/ PS - DATA Q_PS/ 40422 - 1 1.69585598D+00, 1.80098348D+00, 1.97366753D+00, 2.37079528D+00, PS - 2 2.48612754D+00, 2.60407091D+00, 2.76365812D+00, 2.93861496D+00, PS - 3 3.22816673D+00, 3.54184689D+00, 4.12348502D+00, 4.77027978D+00, PS - 4 5.05294181D+00, 5.32451566D+00, 5.58399275D+00, 5.88169309D+00, PS - 5 6.12134868D+00, 6.39447838D+00, 6.81684578D+00, 7.03521874D+00, PS - 6 7.25870728D+00, 7.56701803D+00, 7.82947525D+00, 8.15924977D+00, PS - 7 8.44532269D+00, 8.59817048D+00, 8.74018030D+00, 8.96461635D+00, PS - 8 9.25305299D+00, 9.39559962D+00, 17*0.0D+00/ PS - DATA TQ_CaS/ 40422 - 1 1.000000000000, 1.127750058032, 1.331299960803, 1.784799831926, CaS - 2 1.926349963439, 2.059400301044, 2.396225244906, 2.570574823885, CaS - 3 2.746450199409, 3.003824862119, 3.314499671670, 3.434700344482, CaS - 4 3.549100004819, 3.785274899140, 3.904449826483, 4.018975255073, CaS - 5 4.194649759092, 4.326500123487, 4.484324778947, 4.633374870756, CaS - 6 4.976375158879, 5.127099633724, 5.284299958713, 5.574499900865, CaS - 7 5.792974648388, 5.921574816858, 6.000000000000, 20*0.0D+00/ CaS - DATA Q_CaS/ 40422 - 1 1.59957069D+00, 1.72639061D+00, 1.92893181D+00, 2.38140866D+00, CaS - 2 2.52300464D+00, 2.65720831D+00, 3.02477262D+00, 3.24872735D+00, CaS - 3 3.50406981D+00, 3.92544202D+00, 4.49142090D+00, 4.72373111D+00, CaS - 4 4.95213643D+00, 5.46097386D+00, 5.74818321D+00, 6.04460514D+00, CaS - 5 6.51710434D+00, 6.86006638D+00, 7.23127995D+00, 7.53364965D+00, CaS - 6 8.08094683D+00, 8.27971457D+00, 8.47273242D+00, 8.80629497D+00, CaS - 7 9.04504680D+00, 9.18215604D+00, 9.26479364D+00, 20*0.0D+00/ CaS - DATA TQ_ScS/ 40422 - 1 1.000000000000, 1.132975182043, 1.350249921316, 1.804874832569, ScS - 2 1.966900195972, 2.117175220686, 2.364174914340, 2.509675175154, ScS - 3 2.651950033877, 2.787500384878, 3.024174767133, 3.303625012611, ScS - 4 3.422624696619, 3.531425038023, 3.789650036220, 3.916249761337, ScS - 5 4.029924747897, 4.204300042770, 4.335999876675, 4.502199637821, ScS - 6 4.659199989571, 4.974675318052, 5.131024944609, 5.298549879549, ScS - 7 5.586274824523, 5.845800141300, 5.939224709317, 6.000000000000, ScS - 8 19*0.0D+00/ ScS - DATA Q_ScS/ 40422 - 1 1.89875620D+00, 2.03075759D+00, 2.24696279D+00, 2.70052049D+00, ScS - 2 2.86243545D+00, 3.01343296D+00, 3.27281728D+00, 3.44215389D+00, ScS - 3 3.62569719D+00, 3.81841781D+00, 4.19312992D+00, 4.68406887D+00, ScS - 4 4.90518529D+00, 5.11362259D+00, 5.64435786D+00, 5.93050306D+00, ScS - 5 6.20221886D+00, 6.63138278D+00, 6.94600802D+00, 7.31016634D+00, ScS - 6 7.61368983D+00, 8.12036841D+00, 8.33412088D+00, 8.54491751D+00, ScS - 7 8.87793174D+00, 9.15940370D+00, 9.25804774D+00, 9.32166692D+00, ScS - 8 19*0.0D+00/ ScS - DATA TQ_TiS/ 40422 - 1 1.000000000000, 1.089475150553, 1.201549842329, 1.331999974742, TiS - 2 1.534174842546, 1.702749874969, 1.866224811971, 2.040374906019, TiS - 3 2.186200197371, 2.312475016637, 2.476100189864, 2.625274954355, TiS - 4 2.882674734116, 3.102000034240, 3.301874875101, 3.418299722179, TiS - 5 3.526574956495, 3.754625030953, 3.888249967730, 4.011000070713, TiS - 6 4.203450184669, 4.340874999418, 4.484149808738, 4.618200182854, TiS - 7 4.987150106352, 5.137324826301, 5.297249706749, 5.582600440331, TiS - 8 5.834875046776, 6.000000000000, 17*0.0D+00/ TiS - DATA Q_TiS/ 40422 - 1 1.86822166D+00, 1.95232660D+00, 2.05915209D+00, 2.18578288D+00, TiS - 2 2.39177844D+00, 2.58177833D+00, 2.78775132D+00, 3.02685873D+00, TiS - 3 3.23504375D+00, 3.41805249D+00, 3.66074854D+00, 3.89162393D+00, TiS - 4 4.31854283D+00, 4.71003709D+00, 5.08529337D+00, 5.31147243D+00, TiS - 5 5.52821247D+00, 6.01895068D+00, 6.33940549D+00, 6.65793105D+00, TiS - 6 7.17972392D+00, 7.53587465D+00, 7.86740046D+00, 8.13400827D+00, TiS - 7 8.69028953D+00, 8.87181146D+00, 9.05297420D+00, 9.36214642D+00, TiS - 8 9.62798593D+00, 9.79939081D+00, 17*0.0D+00/ TiS - DATA TQ_CrS/ 40422 - 1 1.000000000000, 1.300700060088, 1.850649915324, 2.116675113850, CrS - 2 2.261050049035, 2.490199824639, 2.639800297671, 2.792974641935, CrS - 3 3.298874951156, 3.528250031802, 3.769225295452, 3.890350297296, CrS - 4 4.009275081105, 4.339675068625, 4.510000229761, 4.675100189429, CrS - 5 4.851250170731, 5.101050194076, 5.326050035644, 5.585125013815, CrS - 6 5.808525114678, 5.926549929076, 6.000000000000, 24*0.0D+00/ CrS - DATA Q_CrS/ 40422 - 1 1.54086976D+00, 1.83946468D+00, 2.38790347D+00, 2.65416814D+00, CrS - 2 2.80140570D+00, 3.05286280D+00, 3.23854562D+00, 3.45062674D+00, CrS - 3 4.29051526D+00, 4.72299439D+00, 5.20949515D+00, 5.46998141D+00, CrS - 4 5.73468958D+00, 6.47241241D+00, 6.82463859D+00, 7.13408007D+00, CrS - 5 7.42818660D+00, 7.79134040D+00, 8.07916200D+00, 8.38128633D+00, CrS - 6 8.62633720D+00, 8.75208975D+00, 8.82940358D+00, 24*0.0D+00/ CrS - DATA TQ_CuS/ 40422 - 1 1.000000000000, 1.096699836590, 1.252275061566, 1.692675115283, CuS - 2 1.822475250209, 1.959375033160, 2.076975229630, 2.227749902995, CuS - 3 2.327125257811, 2.436325179385, 2.574124966500, 2.764200179270, CuS - 4 2.922124722605, 3.103424793974, 3.290149948136, 3.472699877482, CuS - 5 3.735224703373, 3.848725103802, 3.962649637055, 4.137299841677, CuS - 6 4.264650263702, 4.372125334216, 4.479199687264, 4.648274900381, CuS - 7 4.869050058906, 5.041699689860, 5.234999657221, 5.499525094491, CuS - 8 5.728374832890, 5.898674852935, 6.000000000000, 16*0.0D+00/ CuS - DATA Q_CuS/ 40422 - 1 1.88205231D+00, 1.97562550D+00, 2.12742065D+00, 2.56222222D+00, CuS - 2 2.69128988D+00, 2.82858293D+00, 2.95011528D+00, 3.11932702D+00, CuS - 3 3.24496959D+00, 3.39950054D+00, 3.61909449D+00, 3.95760828D+00, CuS - 4 4.25877159D+00, 4.61651839D+00, 4.99265490D+00, 5.36631793D+00, CuS - 5 5.92164347D+00, 6.17432674D+00, 6.43586841D+00, 6.83918702D+00, CuS - 6 7.12038377D+00, 7.34058713D+00, 7.54060335D+00, 7.81692745D+00, CuS - 7 8.12094068D+00, 8.33165552D+00, 8.55296938D+00, 8.84218542D+00, CuS - 8 9.08451436D+00, 9.26160151D+00, 9.36598306D+00, 16*0.0D+00/ CuS - DATA TQ_GeS/ 40422 - 1 1.000000000000, 1.138599840225, 1.362625160538, 1.851099921023, GeS - 2 2.003974901572, 2.146250235652, 2.363175073177, 2.501624728420, GeS - 3 2.680200274529, 2.857425068923, 3.164700000042, 3.481874950945, GeS - 4 3.613300050329, 3.735824827240, 3.845600169103, 3.961874714208, GeS - 5 4.057749932010, 4.159549922143, 4.299975204610, 4.373025325652, GeS - 6 4.452575328537, 4.599300243124, 4.742875236297, 5.047999765184, GeS - 7 5.195099724633, 5.339800101963, 5.605574681342, 5.847099925701, GeS - 8 5.940349655064, 6.000000000000, 17*0.0D+00/ GeS - DATA Q_GeS/ 40422 - 1 1.57594567D+00, 1.71348945D+00, 1.93639049D+00, 2.42379824D+00, GeS - 2 2.57667316D+00, 2.71999192D+00, 2.94820510D+00, 3.10816206D+00, GeS - 3 3.33936826D+00, 3.59878307D+00, 4.10977402D+00, 4.69646922D+00, GeS - 4 4.95299371D+00, 5.19933282D+00, 5.42836781D+00, 5.68666252D+00, GeS - 5 5.91957231D+00, 6.19012610D+00, 6.58743875D+00, 6.79291629D+00, GeS - 6 7.00756993D+00, 7.36648598D+00, 7.66723929D+00, 8.17400448D+00, GeS - 7 8.37587017D+00, 8.55861508D+00, 8.86909915D+00, 9.13439294D+00, GeS - 8 9.23406570D+00, 9.29721262D+00, 17*0.0D+00/ GeS - DATA TQ_AsS/ 40422 - 1 1.000000000000, 1.150675113659, 1.414649943354, 1.854224984004, AsS - 2 2.005125102688, 2.148924797364, 2.356374833867, 2.498175288810, AsS - 3 2.653325008918, 2.805675183831, 3.094825232240, 3.408950019304, AsS - 4 3.526099851356, 3.645725319634, 3.752949673628, 3.870975094666, AsS - 5 3.987675178250, 4.099425270156, 4.275099645999, 4.403649962554, AsS - 6 4.542674565592, 4.671299865470, 5.008849983610, 5.159824863799, AsS - 7 5.312549985976, 5.588574850450, 5.821174944394, 5.931450063456, AsS - 8 6.000000000000, 18*0.0D+00/ AsS - DATA Q_AsS/ 40422 - 1 2.19375155D+00, 2.33995394D+00, 2.59901731D+00, 3.03490357D+00, AsS - 2 3.18535317D+00, 3.33001525D+00, 3.54823846D+00, 3.71207462D+00, AsS - 3 3.91155211D+00, 4.12987655D+00, 4.59924874D+00, 5.17073457D+00, AsS - 4 5.39641228D+00, 5.63405801D+00, 5.85567581D+00, 6.11479269D+00, AsS - 5 6.39353188D+00, 6.68303159D+00, 7.16047916D+00, 7.49586293D+00, AsS - 6 7.81995261D+00, 8.07769922D+00, 8.60044395D+00, 8.79075873D+00, AsS - 7 8.97042761D+00, 9.27803366D+00, 9.52749653D+00, 9.64362157D+00, AsS - 8 9.71524442D+00, 18*0.0D+00/ AsS - DATA TQ_SeS/ 40422 - 1 1.000000000000, 1.154975199169, 1.514149844284, 1.686774967158, SeS - 2 1.878475080888, 2.030974937602, 2.267124997347, 2.606824938261, SeS - 3 2.819549777406, 3.053324950047, 3.320024703276, 3.472224879505, SeS - 4 3.613849964271, 3.737675144455, 3.871075115354, 3.974375251634, SeS - 5 4.086049868657, 4.243850099894, 4.325324873211, 4.412325344433, SeS - 6 4.547174730867, 4.679150123866, 4.865574892413, 5.059000208552, SeS - 7 5.201500142828, 5.343724992460, 5.567300079925, 5.856499854301, SeS - 8 6.000000000000, 18*0.0D+00/ SeS - DATA Q_SeS/ 40422 - 1 2.07030938D+00, 2.22416962D+00, 2.58194741D+00, 2.75515049D+00, SeS - 2 2.95417545D+00, 3.12489167D+00, 3.41941823D+00, 3.90934313D+00, SeS - 3 4.25628495D+00, 4.66826368D+00, 5.16836600D+00, 5.46525301D+00, SeS - 4 5.74870724D+00, 6.00382923D+00, 6.29247118D+00, 6.53288739D+00, SeS - 5 6.81290822D+00, 7.22953245D+00, 7.44221865D+00, 7.65970595D+00, SeS - 6 7.96858833D+00, 8.23361675D+00, 8.54972392D+00, 8.82244909D+00, SeS - 7 9.00005219D+00, 9.16566756D+00, 9.41311033D+00, 9.72113003D+00, SeS - 8 9.87088957D+00, 18*0.0D+00/ SeS - DATA TQ_SrS/ 40422 - 1 1.000000000000, 1.331824971257, 1.734525127089, 1.869449873991, SrS - 2 1.996624927819, 2.313674804704, 2.490774946022, 2.668324726741, SrS - 3 2.969500162522, 3.292774603802, 3.555600210253, 3.797574675980, SrS - 4 3.924800146705, 4.053349946027, 4.258599930061, 4.377524591647, SrS - 5 4.505025103068, 4.627074658431, 4.823075139799, 4.962124693452, SrS - 6 5.115949971234, 5.266500093234, 5.565424664854, 5.770975278432, SrS - 7 5.913675178773, 6.000000000000, 21*0.0D+00/ SrS - DATA Q_SrS/ 40422 - 1 1.76355357D+00, 2.09405925D+00, 2.49613322D+00, 2.63119979D+00, SrS - 2 2.75972227D+00, 3.10574136D+00, 3.33211798D+00, 3.58901728D+00, SrS - 3 4.08527296D+00, 4.67992550D+00, 5.19887028D+00, 5.71279485D+00, SrS - 4 6.00629657D+00, 6.32047352D+00, 6.83601976D+00, 7.12184062D+00, SrS - 5 7.40287773D+00, 7.64291438D+00, 7.97513715D+00, 8.18118181D+00, SrS - 6 8.39009560D+00, 8.58104749D+00, 8.93343486D+00, 9.16148737D+00, SrS - 7 9.31512147D+00, 9.40663791D+00, 21*0.0D+00/ SrS - DATA TQ_YS/ 40422 - 1 1.000000000000, 1.347474858370, 1.750199993599, 1.909599823036, YS - 2 2.055550210450, 2.294700014269, 2.434250248303, 2.590300109457, YS - 3 2.733549888462, 3.048574882199, 3.268475131731, 3.386749923193, YS - 4 3.494175035003, 3.656450029684, 3.762774856416, 3.872100327402, YS - 5 3.981374833016, 4.126899680696, 4.288500199742, 4.472874925984, YS - 6 4.651925043512, 4.963474828509, 5.120224939282, 5.296149891978, YS - 7 5.583700254275, 5.838674863188, 5.936700127090, 6.000000000000, YS - 8 19*0.0D+00/ YS - DATA Q_YS/ 40422 - 1 2.06277603D+00, 2.40886180D+00, 2.81090421D+00, 2.97024797D+00, YS - 2 3.11698707D+00, 3.36805674D+00, 3.52965772D+00, 3.73039026D+00, YS - 3 3.93475615D+00, 4.44345705D+00, 4.83409251D+00, 5.05258245D+00, YS - 4 5.25584620D+00, 5.57614596D+00, 5.80002460D+00, 6.04496378D+00, YS - 5 6.30304595D+00, 6.65678494D+00, 7.04231550D+00, 7.44796857D+00, YS - 6 7.79539275D+00, 8.29923479D+00, 8.51603165D+00, 8.73935106D+00, YS - 7 9.07399862D+00, 9.35164049D+00, 9.45543932D+00, 9.52183829D+00, YS - 8 19*0.0D+00/ YS - DATA TQ_SnS/ 40422 - 1 1.000000000000, 1.371524926496, 1.798000144057, 1.949499890314, SnS - 2 2.089224975517, 2.289774985578, 2.438774777720, 2.660299922702, SnS - 3 2.872300368777, 3.153000076892, 3.427049855371, 3.555800176383, SnS - 4 3.682399891709, 3.776399927095, 3.893900230838, 3.977874908857, SnS - 5 4.065799739455, 4.207400438402, 4.279149882262, 4.357525055577, SnS - 6 4.443799884406, 4.532225222144, 4.713999947854, 4.856274818820, SnS - 7 5.008774968055, 5.161425139725, 5.307074955138, 5.587574638763, SnS - 8 5.841499884104, 5.937824940813, 6.000000000000, 16*0.0D+00/ SnS - DATA Q_SnS/ 40422 - 1 1.70939257D+00, 2.07929870D+00, 2.50507766D+00, 2.65664656D+00, SnS - 2 2.79765255D+00, 3.00908673D+00, 3.18171197D+00, 3.47495636D+00, SnS - 3 3.79831645D+00, 4.27903904D+00, 4.78998279D+00, 5.04124912D+00, SnS - 4 5.29671144D+00, 5.49633866D+00, 5.77080254D+00, 5.99350051D+00, SnS - 5 6.25277931D+00, 6.70351126D+00, 6.93163055D+00, 7.17087144D+00, SnS - 6 7.41702925D+00, 7.64821155D+00, 8.05835595D+00, 8.32748909D+00, SnS - 7 8.57786683D+00, 8.79985600D+00, 8.99283083D+00, 9.33104585D+00, SnS - 8 9.61409772D+00, 9.71787379D+00, 9.78408284D+00, 16*0.0D+00/ SnS - DATA TQ_TeS/ 40422 - 1 1.000000000000, 1.364599846834, 1.790124975528, 1.936874999487, TeS - 2 2.073675032226, 2.413150272332, 2.618225174523, 2.810200383053, TeS - 3 3.069999694517, 3.363025098885, 3.486124889543, 3.614174913419, TeS - 4 3.707100358932, 3.816624921246, 3.898599847146, 3.985049659941, TeS - 5 4.125999824935, 4.196850096691, 4.274074782467, 4.359774689243, TeS - 6 4.447775172554, 4.629975126586, 4.758599931942, 4.899949606953, TeS - 7 5.051524933289, 5.205199976671, 5.660725007605, 5.870600016915, TeS - 8 5.949249940070, 6.000000000000, 17*0.0D+00/ TeS - DATA Q_TeS/ 40422 - 1 1.72449499D+00, 2.08755089D+00, 2.51239592D+00, 2.65922565D+00, TeS - 2 2.79728943D+00, 3.16901694D+00, 3.43686098D+00, 3.72352346D+00, TeS - 3 4.15876610D+00, 4.69785599D+00, 4.93617085D+00, 5.19184270D+00, TeS - 4 5.38538160D+00, 5.63115454D+00, 5.83503535D+00, 6.07071027D+00, TeS - 5 6.48138754D+00, 6.68680615D+00, 6.90193438D+00, 7.12592211D+00, TeS - 6 7.33823255D+00, 7.72505316D+00, 7.96359657D+00, 8.20176434D+00, TeS - 7 8.43616378D+00, 8.65636243D+00, 9.23300854D+00, 9.47199131D+00, TeS - 8 9.55869451D+00, 9.61397438D+00, 17*0.0D+00/ TeS - DATA TQ_BaS/ 40422 - 1 1.000000000000, 1.348699886240, 1.726749952094, 1.868374854384, BaS - 2 1.999499989061, 2.179125120783, 2.325900004870, 2.554700235589, BaS - 3 2.789125120442, 3.030824919618, 3.256399873980, 3.358324944167, BaS - 4 3.457725429500, 3.589049955732, 3.661600192121, 3.730349632597, BaS - 5 3.794524985632, 3.896925126791, 3.980549664589, 4.063949757317, BaS - 6 4.145550361864, 4.248050350373, 4.355599676853, 4.569074841679, BaS - 7 4.723925160620, 4.893900224302, 5.061275206004, 5.229774584545, BaS - 8 5.551449941167, 5.861725025133, 5.944749734512, 6.000000000000, BaS - 9 15*0.0D+00/ BaS - DATA Q_BaS/ 40422 - 1 1.83070475D+00, 2.17823928D+00, 2.55579981D+00, 2.69761002D+00, BaS - 2 2.83032176D+00, 3.02017846D+00, 3.18979704D+00, 3.49236519D+00, BaS - 3 3.85241216D+00, 4.26683979D+00, 4.68251877D+00, 4.87799321D+00, BaS - 4 5.07526788D+00, 5.35920892D+00, 5.53788575D+00, 5.72674876D+00, BaS - 5 5.91984527D+00, 6.25116809D+00, 6.52884077D+00, 6.80041256D+00, BaS - 6 7.05434802D+00, 7.35175893D+00, 7.63563420D+00, 8.11621033D+00, BaS - 7 8.40545790D+00, 8.67941191D+00, 8.91709676D+00, 9.13435936D+00, BaS - 8 9.51144819D+00, 9.84866993D+00, 9.93630281D+00, 9.99418315D+00, BaS - 9 15*0.0D+00/ BaS - DATA TQ_LaS/ 40422 - 1 1.000000000000, 1.363150077148, 1.779800213872, 1.923775158812, LaS - 2 2.058625136265, 2.393850210488, 2.579574998470, 2.768100050127, LaS - 3 3.039775016587, 3.206150165431, 3.365724905152, 3.495875075718, LaS - 4 3.613175069887, 3.884875212876, 4.027400131954, 4.152300100269, LaS - 5 4.251124816633, 4.352449987699, 4.484399766180, 4.602299993600, LaS - 6 4.717774777679, 5.069199829390, 5.206975333248, 5.354874554310, LaS - 7 5.614624842190, 5.863550010936, 6.000000000000, 20*0.0D+00/ LaS - DATA Q_LaS/ 40422 - 1 2.07819211D+00, 2.43998044D+00, 2.85603797D+00, 3.00010089D+00, LaS - 2 3.13617087D+00, 3.50223678D+00, 3.74175728D+00, 4.01814394D+00, LaS - 3 4.46749814D+00, 4.76552807D+00, 5.06368981D+00, 5.31497796D+00, LaS - 4 5.54907964D+00, 6.13886280D+00, 6.48692549D+00, 6.81644752D+00, LaS - 5 7.08844640D+00, 7.36756540D+00, 7.71244391D+00, 7.98913866D+00, LaS - 6 8.22679703D+00, 8.78219573D+00, 8.95641540D+00, 9.13056448D+00, LaS - 7 9.41993534D+00, 9.68692077D+00, 9.83044497D+00, 20*0.0D+00/ LaS - DATA TQ_PbS/ 40422 - 1 1.000000000000, 1.364024938165, 1.765349877428, 1.911499884737, PbS - 2 2.046749777288, 2.232975015755, 2.382599726902, 2.618975047616, PbS - 3 2.856324825554, 3.108099982728, 3.348500075645, 3.470875105370, PbS - 4 3.589750106050, 3.670000059230, 3.800600086742, 3.877824644984, PbS - 5 3.956300213476, 4.110649799319, 4.185100409729, 4.266175150747, PbS - 6 4.361675007766, 4.460374986729, 4.659799895676, 4.808675131721, PbS - 7 4.968624975463, 5.126199787082, 5.278175044846, 5.574999821714, PbS - 8 5.851600110917, 5.941399876756, 6.000000000000, 16*0.0D+00/ PbS - DATA Q_PbS/ 40422 - 1 1.77960797D+00, 2.14227949D+00, 2.54303867D+00, 2.68932852D+00, PbS - 2 2.82607088D+00, 3.02274466D+00, 3.19593921D+00, 3.51030481D+00, PbS - 3 3.87773044D+00, 4.31323480D+00, 4.76120603D+00, 4.99951928D+00, PbS - 4 5.24035077D+00, 5.41255507D+00, 5.72560699D+00, 5.93903917D+00, PbS - 5 6.17919597D+00, 6.69196705D+00, 6.93968784D+00, 7.19868382D+00, PbS - 6 7.48321967D+00, 7.75091836D+00, 8.21193911D+00, 8.49653630D+00, PbS - 7 8.75972661D+00, 8.98808634D+00, 9.18817438D+00, 9.54296129D+00, PbS - 8 9.84830205D+00, 9.94424589D+00, 1.00062427D+01, 16*0.0D+00/ PbS - DATA TQ_BiS/ 40422 - 1 1.000000000000, 1.109450123261, 1.279075197523, 1.756800155838, BiS - 2 1.891874908146, 2.017249969167, 2.336999709109, 2.505649995956, BiS - 3 2.674750130171, 2.937849930183, 3.096525015674, 3.255899955439, BiS - 4 3.373325276986, 3.494000064643, 3.601375157001, 3.723525062237, BiS - 5 3.834800078673, 3.940274661280, 4.107049968517, 4.244225037370, BiS - 6 4.405249780166, 4.554625225964, 4.922474654366, 5.080900118365, BiS - 7 5.251199788189, 5.520800317615, 5.803424967686, 5.924200016426, BiS - 8 6.000000000000, 18*0.0D+00/ BiS - DATA Q_BiS/ 40422 - 1 2.40220890D+00, 2.50958230D+00, 2.67686714D+00, 3.15138394D+00, BiS - 2 3.28628164D+00, 3.41275136D+00, 3.76141688D+00, 3.97644138D+00, BiS - 3 4.21930588D+00, 4.64622822D+00, 4.92688578D+00, 5.22249842D+00, BiS - 4 5.44810546D+00, 5.68760113D+00, 5.91024137D+00, 6.18177947D+00, BiS - 5 6.45365989D+00, 6.73422404D+00, 7.20075476D+00, 7.57067571D+00, BiS - 6 7.95520076D+00, 8.25435873D+00, 8.80445062D+00, 8.99441071D+00, BiS - 7 9.18582474D+00, 9.47667542D+00, 9.77350787D+00, 9.89859409D+00, BiS - 8 9.97665925D+00, 18*0.0D+00/ BiS - DATA TQ_LiCl/ 40422 - 1 1.000000000000, 1.064500046996, 1.164599963499, 1.448325099144, LiCl - 2 1.960775070286, 2.096000100556, 2.224875366282, 2.537750348511, LiCl - 3 2.724575277238, 2.898699831470, 3.117000189395, 3.320624831207, LiCl - 4 3.508599933336, 3.677824823114, 3.765325277491, 3.848650088173, LiCl - 5 3.978299837547, 4.072550227980, 4.169499981402, 4.265625238774, LiCl - 6 4.433875174298, 4.616500092541, 4.833975223661, 4.928775049368, LiCl - 7 5.024224749840, 5.209525130021, 5.267599950306, 5.325374891881, LiCl - 8 5.512399805313, 5.589900130935, 5.674750138733, 5.780999931394, LiCl - 9 5.877249631645, 5.952350302825, 5.981374835708, 6.000000000000, LiCl - A 11*0.0D+00/ LiCl - DATA Q_LiCl/ 40422 - 1 1.01006999D+00, 1.07254410D+00, 1.17004621D+00, 1.44900583D+00, LiCl - 2 1.95812541D+00, 2.09333454D+00, 2.22371637D+00, 2.56744994D+00, LiCl - 3 2.80974098D+00, 3.06648856D+00, 3.42720955D+00, 3.79684496D+00, LiCl - 4 4.16402518D+00, 4.51924171D+00, 4.71419527D+00, 4.90635777D+00, LiCl - 5 5.20960301D+00, 5.42361861D+00, 5.63035979D+00, 5.81831351D+00, LiCl - 6 6.10610370D+00, 6.37091302D+00, 6.64722369D+00, 6.76081268D+00, LiCl - 7 6.87561669D+00, 7.13493362D+00, 7.23814506D+00, 7.35387139D+00, LiCl - 8 7.78755384D+00, 7.97251677D+00, 8.16702299D+00, 8.39362194D+00, LiCl - 9 8.58146936D+00, 8.71718896D+00, 8.76729515D+00, 8.79880087D+00, LiCl - A 11*0.0D+00/ LiCl - DATA TQ_BeCl/ 40422 - 1 1.000000000000, 1.066600096237, 1.169375052706, 1.454974922236, BeCl - 2 1.928699800581, 2.222499835584, 2.386300005337, 2.641425107709, BeCl - 3 2.808900184121, 2.979649600701, 3.222399867697, 3.451800176973, BeCl - 4 3.560425335100, 3.670225021001, 3.876474744015, 3.974900365809, BeCl - 5 4.077800288859, 4.218099853640, 4.293324703272, 4.371275149374, BeCl - 6 4.462424640207, 4.548674923465, 4.709125190975, 4.973600088150, BeCl - 7 5.126249778562, 5.276724997810, 5.486299940517, 5.697525224707, BeCl - 8 5.883024813722, 5.954450021741, 6.000000000000, 16*0.0D+00/ BeCl - DATA Q_BeCl/ 40422 - 1 1.29785498D+00, 1.36229840D+00, 1.46233734D+00, 1.74303129D+00, BeCl - 2 2.21339515D+00, 2.50687878D+00, 2.67341806D+00, 2.95476015D+00, BeCl - 3 3.16747324D+00, 3.41252268D+00, 3.80674451D+00, 4.22058678D+00, BeCl - 4 4.42888703D+00, 4.64805840D+00, 5.09462260D+00, 5.33264319D+00, BeCl - 5 5.60051291D+00, 5.98290479D+00, 6.18662742D+00, 6.39096084D+00, BeCl - 6 6.61703141D+00, 6.81597064D+00, 7.14683031D+00, 7.60156644D+00, BeCl - 7 7.82853935D+00, 8.03496179D+00, 8.30100004D+00, 8.55041247D+00, BeCl - 8 8.75838713D+00, 8.83639633D+00, 8.88565158D+00, 16*0.0D+00/ BeCl - DATA TQ_BCl/ 40422 - 1 1.000000000000, 1.130650134194, 1.343225076987, 1.962675105595, BCl - 2 2.130749971755, 2.285099874191, 2.538350244203, 2.690999797443, BCl - 3 2.867625268220, 3.039550051683, 3.239849800199, 3.365699899766, BCl - 4 3.484524739278, 3.581050154392, 3.669399938818, 3.868950070949, BCl - 5 3.959050208889, 4.048999973065, 4.199974809199, 4.275524737281, BCl - 6 4.358399913114, 4.444949692234, 4.534075000703, 4.713924931673, BCl - 7 4.853649768060, 5.003599813464, 5.156975150413, 5.301949854791, BCl - 8 5.585000034390, 5.837549631591, 5.936400176792, 6.000000000000, BCl - 9 15*0.0D+00/ BCl - DATA Q_BCl/ 40422 - 1 1.02319202D+00, 1.15014388D+00, 1.35865842D+00, 1.97336475D+00, BCl - 2 2.14110192D+00, 2.29610143D+00, 2.56257141D+00, 2.74185477D+00, BCl - 3 2.97597800D+00, 3.23303370D+00, 3.56522278D+00, 3.78932285D+00, BCl - 4 4.01061134D+00, 4.19769362D+00, 4.37669223D+00, 4.83253112D+00, BCl - 5 5.07465503D+00, 5.34030400D+00, 5.81554964D+00, 6.05184237D+00, BCl - 6 6.30024804D+00, 6.54273813D+00, 6.77202779D+00, 7.17308595D+00, BCl - 7 7.43601962D+00, 7.68235991D+00, 7.90626475D+00, 8.09923516D+00, BCl - 8 8.44166997D+00, 8.72357076D+00, 8.83011977D+00, 8.89784629D+00, BCl - 9 15*0.0D+00/ BCl - DATA TQ_NaCl/ 40422 - 1 1.000000000000, 1.237775131554, 1.697350241802, 1.908899808788, NaCl - 2 2.245825054256, 2.376574738782, 2.512299842927, 3.069699745579, NaCl - 3 3.310075397630, 3.507899788401, 3.646375208447, 3.776274899595, NaCl - 4 3.956200191811, 4.031250009404, 4.116400064935, 4.239724837161, NaCl - 5 4.350950221881, 4.560650308331, 4.711524791026, 4.918649795189, NaCl - 6 5.120424982623, 5.626924666926, 5.854549604042, 6.000000000000, NaCl - 7 23*0.0D+00/ NaCl - DATA Q_NaCl/ 40422 - 1 1.50961540D+00, 1.74550876D+00, 2.20351671D+00, 2.41554958D+00, NaCl - 2 2.77539581D+00, 2.93525235D+00, 3.11831750D+00, 4.03881554D+00, NaCl - 3 4.49899717D+00, 4.90261728D+00, 5.20190604D+00, 5.49730763D+00, NaCl - 4 5.91735511D+00, 6.08722581D+00, 6.27016300D+00, 6.51139622D+00, NaCl - 5 6.70359957D+00, 7.01081296D+00, 7.20147830D+00, 7.44205281D+00, NaCl - 6 7.66507495D+00, 8.20223747D+00, 8.43688367D+00, 8.58540872D+00, NaCl - 7 23*0.0D+00/ NaCl - DATA TQ_MgCl/ 40422 - 1 1.000000000000, 1.117999844328, 1.307174886581, 1.738375049810, MgCl - 2 1.895724993691, 2.039750011432, 2.271900132831, 2.411025068923, MgCl - 3 2.573025148872, 2.730174594001, 2.982049977873, 3.263975123614, MgCl - 4 3.391525089477, 3.514450215621, 3.752249618585, 3.863325061291, MgCl - 5 3.978724766236, 4.128999910823, 4.297899730409, 4.468374931692, MgCl - 6 4.620249924604, 4.969875227466, 5.115724924003, 5.274224754644, MgCl - 7 5.568025034209, 5.782750218511, 5.917499535993, 6.000000000000, MgCl - 8 19*0.0D+00/ MgCl - DATA Q_MgCl/ 40422 - 1 1.76035881D+00, 1.87715382D+00, 2.06497620D+00, 2.49468713D+00, MgCl - 2 2.65191373D+00, 2.79680651D+00, 3.04100326D+00, 3.20248121D+00, MgCl - 3 3.41216962D+00, 3.63976442D+00, 4.04963448D+00, 4.56041232D+00, MgCl - 4 4.80620510D+00, 5.05178833D+00, 5.56074848D+00, 5.82094560D+00, MgCl - 5 6.10743194D+00, 6.49316471D+00, 6.91561510D+00, 7.30309634D+00, MgCl - 6 7.60516541D+00, 8.16472508D+00, 8.36059060D+00, 8.55910986D+00, MgCl - 7 8.90176088D+00, 9.13843754D+00, 9.28289355D+00, 9.37014235D+00, MgCl - 8 19*0.0D+00/ MgCl - DATA TQ_AlCl/ 40422 - 1 1.000000000000, 1.126575035636, 1.328524895211, 1.794350057408, AlCl - 2 1.944450151494, 2.083125358412, 2.283800052761, 2.429150115086, AlCl - 3 2.635125220582, 2.850450305927, 3.098550075030, 3.392099988341, AlCl - 4 3.515175300047, 3.633024808774, 3.739599830070, 3.861750037592, AlCl - 5 3.953375193136, 4.050300138382, 4.191699935936, 4.265625238774, AlCl - 6 4.347524862251, 4.434075216989, 4.522724980194, 4.704949936925, AlCl - 7 4.993750083448, 5.300600077384, 5.584600102047, 5.838624852895, AlCl - 8 5.936750118807, 6.000000000000, 17*0.0D+00/ AlCl - DATA Q_AlCl/ 40422 - 1 1.46127605D+00, 1.58657686D+00, 1.78713798D+00, 2.25151050D+00, AlCl - 2 2.40160936D+00, 2.54153820D+00, 2.75317621D+00, 2.92153888D+00, AlCl - 3 3.19251925D+00, 3.51882852D+00, 3.94130069D+00, 4.49015816D+00, AlCl - 4 4.73389409D+00, 4.97596761D+00, 5.20582642D+00, 5.49176005D+00, AlCl - 5 5.72969093D+00, 6.00490530D+00, 6.43177006D+00, 6.65432234D+00, AlCl - 6 6.89204069D+00, 7.12855106D+00, 7.35280834D+00, 7.75716711D+00, AlCl - 7 8.27121108D+00, 8.70691614D+00, 9.05345097D+00, 9.33808081D+00, AlCl - 8 9.44406071D+00, 9.51152154D+00, 17*0.0D+00/ AlCl - DATA TQ_SiCl/ 40422 - 1 1.000000000000, 1.080799941984, 1.210750043071, 1.484725134962, SiCl - 2 1.686374958267, 1.899700075725, 2.068025032791, 2.441299854858, SiCl - 3 2.656024942268, 2.996200149671, 3.309625329303, 3.461724753973, SiCl - 4 3.604224669911, 3.731124797435, 3.863625011761, 3.960974873821, SiCl - 5 4.064699622734, 4.217324757505, 4.293474735972, 4.375374926603, SiCl - 6 4.537525383304, 4.695999903632, 5.008699952501, 5.146975135969, SiCl - 7 5.308950184772, 5.512374809515, 5.748150304929, 5.899174769739, SiCl - 8 6.000000000000, 18*0.0D+00/ SiCl - DATA Q_SiCl/ 40422 - 1 1.75717111D+00, 1.83439351D+00, 1.95981524D+00, 2.22774898D+00, SiCl - 2 2.42778751D+00, 2.64871049D+00, 2.83964058D+00, 3.33452795D+00, SiCl - 3 3.66479925D+00, 4.24973817D+00, 4.83998972D+00, 5.14067842D+00, SiCl - 4 5.43125600D+00, 5.69980027D+00, 5.99695541D+00, 6.23276203D+00, SiCl - 5 6.50347982D+00, 6.92423689D+00, 7.13281588D+00, 7.34923113D+00, SiCl - 6 7.74296053D+00, 8.07859365D+00, 8.61659909D+00, 8.81647229D+00, SiCl - 7 9.03161739D+00, 9.28154953D+00, 9.55217747D+00, 9.71814119D+00, SiCl - 8 9.82660189D+00, 18*0.0D+00/ SiCl - DATA TQ_PCl/ 40422 - 1 1.000000000000, 1.115324782829, 1.309149937628, 1.832249987395, PCl - 2 1.967350210148, 2.108524900057, 2.443724893254, 2.580174961663, PCl - 3 2.722924945135, 2.909474920366, 3.225000394214, 3.445624817525, PCl - 4 3.655099751210, 3.767774976471, 3.883674949001, 4.036825240228, PCl - 5 4.201150052546, 4.384800179268, 4.552274811372, 4.899099754162, PCl - 6 5.068249993840, 5.250349932160, 5.563924754186, 5.859449742833, PCl - 7 6.000000000000, 22*0.0D+00/ PCl - DATA Q_PCl/ 40422 - 1 1.74013839D+00, 1.85421694D+00, 2.04656790D+00, 2.56783696D+00, PCl - 2 2.70278768D+00, 2.84447128D+00, 3.20206110D+00, 3.36874862D+00, PCl - 3 3.56179746D+00, 3.84283122D+00, 4.37983320D+00, 4.79025859D+00, PCl - 4 5.20601738D+00, 5.44373968D+00, 5.69875505D+00, 6.04327388D+00, PCl - 5 6.40315518D+00, 6.77261669D+00, 7.07256555D+00, 7.59536213D+00, PCl - 6 7.81501946D+00, 8.03453961D+00, 8.38597047D+00, 8.69946148D+00, PCl - 7 8.84514400D+00, 22*0.0D+00/ PCl - DATA TQ_KCl/ 40422 - 1 1.000000000000, 1.248574969720, 1.629500102488, 1.748199961057, KCl - 2 1.860425143148, 2.151499947231, 2.283700069394, 2.411425154193, KCl - 3 2.958175343868, 3.192125026529, 3.388124936200, 3.512249856601, KCl - 4 3.635725090756, 3.803499977199, 3.887474805488, 3.979774590058, KCl - 5 4.146575188164, 4.307899965594, 4.522225065270, 4.717324749350, KCl - 6 4.925250164669, 5.123275295662, 5.508024807089, 5.831850316431, KCl - 7 6.000000000000, 22*0.0D+00/ KCl - DATA Q_KCl/ 40422 - 1 1.73665814D+00, 1.98406792D+00, 2.36414865D+00, 2.48300469D+00, KCl - 2 2.59652675D+00, 2.91241734D+00, 3.07607349D+00, 3.24993922D+00, KCl - 3 4.15127792D+00, 4.59402481D+00, 4.98675271D+00, 5.24840035D+00, KCl - 4 5.51951462D+00, 5.89516152D+00, 6.07911012D+00, 6.27338997D+00, KCl - 5 6.59689144D+00, 6.87439707D+00, 7.19703782D+00, 7.45662217D+00, KCl - 6 7.70899567D+00, 7.93396555D+00, 8.34645509D+00, 8.68059303D+00, KCl - 7 8.85173948D+00, 22*0.0D+00/ KCl - DATA TQ_CaCl/ 40422 - 1 1.000000000000, 1.325649837468, 1.706049945998, 1.851424925139, CaCl - 2 1.984475121668, 2.169674991713, 2.322250190310, 2.562275043671, CaCl - 3 2.796174873054, 3.057299913188, 3.311375198076, 3.436300198773, CaCl - 4 3.544750014180, 3.707475435766, 3.809075212643, 3.914200100230, CaCl - 5 4.019025265684, 4.167499550864, 4.243775112399, 4.323450056217, CaCl - 6 4.422399670083, 4.516700055049, 4.701575150339, 4.981624895057, CaCl - 7 5.294925069019, 5.579125081681, 5.822150142617, 5.931025132616, CaCl - 8 6.000000000000, 18*0.0D+00/ CaCl - DATA Q_CaCl/ 40422 - 1 1.96561842D+00, 2.28960112D+00, 2.66914482D+00, 2.81459794D+00, CaCl - 2 2.94915815D+00, 3.14505344D+00, 3.32232635D+00, 3.64361297D+00, CaCl - 3 4.00760101D+00, 4.46144729D+00, 4.93820321D+00, 5.18340691D+00, CaCl - 4 5.40343485D+00, 5.75635265D+00, 6.00045531D+00, 6.27840890D+00, CaCl - 5 6.57965024D+00, 7.02871804D+00, 7.25864719D+00, 7.49157090D+00, CaCl - 6 7.76521087D+00, 8.00678355D+00, 8.42449256D+00, 8.93800416D+00, CaCl - 7 9.39725564D+00, 9.75213000D+00, 1.00290828D+01, 1.01481437D+01, CaCl - 8 1.02223973D+01, 18*0.0D+00/ CaCl - DATA TQ_ScCl/ 40422 - 1 1.000000000000, 1.132450168752, 1.345374788273, 1.777150140215, ScCl - 2 1.923250149249, 2.058875189419, 2.249550075414, 2.396075270082, ScCl - 3 2.621075106896, 2.838224780362, 3.086499795627, 3.314974587663, ScCl - 4 3.429575205714, 3.534999859658, 3.764700267453, 3.858349937503, ScCl - 5 3.954724976053, 4.099500286696, 4.178474983546, 4.258524914817, ScCl - 6 4.357325024390, 4.453550166185, 4.628124727363, 4.785474946586, ScCl - 7 4.941549910268, 5.103624764062, 5.259825205048, 5.561175221563, ScCl - 8 5.794499966676, 5.921774782570, 6.000000000000, 16*0.0D+00/ ScCl - DATA Q_ScCl/ 40422 - 1 1.61008897D+00, 1.74160409D+00, 1.95352357D+00, 2.38437442D+00, ScCl - 2 2.53056153D+00, 2.66758505D+00, 2.86881487D+00, 3.03829475D+00, ScCl - 3 3.33595142D+00, 3.66832686D+00, 4.09379340D+00, 4.51835170D+00, ScCl - 4 4.74207468D+00, 4.95636496D+00, 5.48356660D+00, 5.73955343D+00, ScCl - 5 6.02997940D+00, 6.49431791D+00, 6.74685315D+00, 6.99358570D+00, ScCl - 6 7.27851778D+00, 7.53098157D+00, 7.92396657D+00, 8.21617163D+00, ScCl - 7 8.46407560D+00, 8.69227374D+00, 8.89384089D+00, 9.25116082D+00, ScCl - 8 9.50971617D+00, 9.64640445D+00, 9.72927335D+00, 16*0.0D+00/ ScCl - DATA TQ_MnCl/ 40422 - 1 1.000000000000, 1.304624804417, 1.733000093532, 1.867724842528, MnCl - 2 1.994674887197, 2.306375075374, 2.483499902609, 2.659249981761, MnCl - 3 3.018275086197, 3.208775230213, 3.406625092079, 3.566574906149, MnCl - 4 3.722649872101, 3.844225100824, 3.988824979691, 4.100250353717, MnCl - 5 4.210050033495, 4.373125308488, 4.499575080593, 4.632649714287, MnCl - 6 4.758874989346, 4.915924813526, 5.079350029905, 5.354149675025, MnCl - 7 5.615999991314, 5.808625136361, 5.927474776367, 6.000000000000, MnCl - 8 19*0.0D+00/ MnCl - DATA Q_MnCl/ 40422 - 1 2.45266795D+00, 2.75547398D+00, 3.18274475D+00, 3.31752505D+00, MnCl - 2 3.44575984D+00, 3.78529326D+00, 4.01053162D+00, 4.26296172D+00, MnCl - 3 4.85466233D+00, 5.19790719D+00, 5.56781847D+00, 5.87374212D+00, MnCl - 4 6.17680436D+00, 6.41707860D+00, 6.71303264D+00, 6.95349198D+00, MnCl - 5 7.20199889D+00, 7.58135434D+00, 7.86848192D+00, 8.15129028D+00, MnCl - 6 8.39639205D+00, 8.67006588D+00, 8.92304262D+00, 9.29449450D+00, MnCl - 7 9.60773707D+00, 9.82298511D+00, 9.95160589D+00, 1.00289201D+01, MnCl - 8 19*0.0D+00/ MnCl - DATA TQ_FeCl/ 40422 - 1 1.000000000000, 1.120974910658, 1.311599977373, 1.829549901107, FeCl - 2 1.946075193128, 2.054825261577, 2.337949725849, 2.490749940744, FeCl - 3 2.636649955038, 2.908050162446, 3.116750139029, 3.268475131731, FeCl - 4 3.407775231376, 3.524974612262, 3.640300279949, 4.000749871406, FeCl - 5 4.264925322710, 4.480399641361, 4.729874548006, 4.999100148077, FeCl - 6 5.287200324054, 5.568025034209, 5.817325091892, 5.929200130718, FeCl - 7 6.000000000000, 22*0.0D+00/ FeCl - DATA Q_FeCl/ 40422 - 1 2.70819034D+00, 2.82310894D+00, 3.00701098D+00, 3.51647818D+00, FeCl - 2 3.63251344D+00, 3.74222194D+00, 4.04959512D+00, 4.24032588D+00, FeCl - 3 4.44400336D+00, 4.88468724D+00, 5.28215200D+00, 5.60070203D+00, FeCl - 4 5.90784130D+00, 6.17116904D+00, 6.43061067D+00, 7.22267814D+00, FeCl - 5 7.76811397D+00, 8.16991712D+00, 8.57483256D+00, 8.94928474D+00, FeCl - 6 9.30122343D+00, 9.61557990D+00, 9.88128698D+00, 9.99800375D+00, FeCl - 7 1.00712888D+01, 22*0.0D+00/ FeCl - DATA TQ_CuCl/ 40422 - 1 1.000000000000, 1.129325102610, 1.336400070512, 1.759200218366, CuCl - 2 1.903175156639, 2.036200109994, 2.219775202365, 2.370074903674, CuCl - 3 2.606624895325, 2.836849726199, 3.065124613803, 3.334900061437, CuCl - 4 3.445399769412, 3.561100223708, 3.657400225647, 3.783500095890, CuCl - 5 3.870474991228, 3.961799727509, 4.102474968842, 4.174900173449, CuCl - 6 4.255125115884, 4.344025067166, 4.434525313042, 4.618325161065, CuCl - 7 4.777275092545, 4.933625131134, 5.100700252721, 5.253324749686, CuCl - 8 5.559075217087, 5.831600264956, 5.934300264212, 6.000000000000, CuCl - 9 15*0.0D+00/ CuCl - DATA Q_CuCl/ 40422 - 1 1.60070521D+00, 1.72909458D+00, 1.93515800D+00, 2.35701072D+00, CuCl - 2 2.50111183D+00, 2.63569398D+00, 2.82984972D+00, 3.00419998D+00, CuCl - 3 3.31981304D+00, 3.67696827D+00, 4.07128600D+00, 4.57645780D+00, CuCl - 4 4.79432872D+00, 5.03156599D+00, 5.24140865D+00, 5.54936429D+00, CuCl - 5 5.79517602D+00, 6.08498964D+00, 6.56823521D+00, 6.81623628D+00, CuCl - 6 7.07870048D+00, 7.34799023D+00, 7.59587356D+00, 8.02114071D+00, CuCl - 7 8.31980117D+00, 8.56965620D+00, 8.80480665D+00, 9.00081037D+00, CuCl - 8 9.36067111D+00, 9.65941641D+00, 9.76865998D+00, 9.83784307D+00, CuCl - 9 15*0.0D+00/ CuCl - DATA TQ_ZnCl/ 40422 - 1 1.000000000000, 1.317700117318, 1.730925043698, 1.870399891411, ZnCl - 2 2.000499916379, 2.325174855171, 2.518875224127, 2.715650053680, ZnCl - 3 3.005974946608, 3.173374853117, 3.341699874209, 3.486775023844, ZnCl - 4 3.622625411653, 3.900199661704, 4.026199882882, 4.143800194205, ZnCl - 5 4.333825247338, 4.472799910344, 4.614499860544, 4.744924890988, ZnCl - 6 5.033625088179, 5.175750045992, 5.340400075905, 5.594400131644, ZnCl - 7 5.804625226276, 5.925550094168, 6.000000000000, 20*0.0D+00/ ZnCl - DATA Q_ZnCl/ 40422 - 1 1.90119593D+00, 2.21699174D+00, 2.62914714D+00, 2.76865846D+00, ZnCl - 2 2.90005584D+00, 3.25521166D+00, 3.50564141D+00, 3.79609725D+00, ZnCl - 3 4.28100096D+00, 4.58355057D+00, 4.90036175D+00, 5.18215455D+00, ZnCl - 4 5.45376236D+00, 6.04493424D+00, 6.33773306D+00, 6.62636232D+00, ZnCl - 5 7.10758684D+00, 7.44828035D+00, 7.76875711D+00, 8.03464107D+00, ZnCl - 6 8.53164095D+00, 8.73983860D+00, 8.95981443D+00, 9.26818305D+00, ZnCl - 7 9.50508219D+00, 9.63649252D+00, 9.71610244D+00, 20*0.0D+00/ ZnCl - DATA TQ_GaCl/ 40422 - 1 1.000000000000, 1.322850158144, 1.709375030136, 1.851649927989, GaCl - 2 1.982800081009, 2.164200085176, 2.309800385522, 2.523799818933, GaCl - 3 2.746400188667, 3.029224874663, 3.339625083110, 3.478199845473, GaCl - 4 3.610424745140, 3.725950220361, 3.846350042556, 3.939449693565, GaCl - 5 4.038700184684, 4.182699928491, 4.255700016767, 4.335274999028, GaCl - 6 4.416624700283, 4.500249967876, 4.668924851154, 4.810900266808, GaCl - 7 4.973600088150, 5.125999821162, 5.284649901123, 5.576900219335, GaCl - 8 5.844450151266, 5.938649804396, 6.000000000000, 16*0.0D+00/ GaCl - DATA Q_GaCl/ 40422 - 1 1.67048817D+00, 1.99173340D+00, 2.37748393D+00, 2.51990830D+00, GaCl - 2 2.65264527D+00, 2.84454190D+00, 3.01310143D+00, 3.29518682D+00, GaCl - 3 3.63417535D+00, 4.12024047D+00, 4.70560791D+00, 4.98165732D+00, GaCl - 4 5.25486805D+00, 5.50504194D+00, 5.78568879D+00, 6.02492468D+00, GaCl - 5 6.30508132D+00, 6.73970736D+00, 6.95877423D+00, 7.18784408D+00, GaCl - 6 7.40742951D+00, 7.61602646D+00, 7.98571065D+00, 8.25169822D+00, GaCl - 7 8.51782625D+00, 8.73937510D+00, 8.94946664D+00, 9.30023318D+00, GaCl - 8 9.59645081D+00, 9.69728123D+00, 9.76224888D+00, 16*0.0D+00/ GaCl - DATA TQ_GeCl/ 40422 - 1 1.000000000000, 1.125000009550, 1.322025202674, 1.795850090402, GeCl - 2 1.953824885830, 2.115374836077, 2.369649944674, 2.499450074248, GeCl - 3 2.633724969760, 2.731849937113, 2.825899998331, 3.054650225958, GeCl - 4 3.175200160107, 3.298749924721, 3.447025116891, 3.575099822462, GeCl - 5 3.708300311128, 3.822900151207, 3.991125019783, 4.183050004255, GeCl - 6 4.319299823272, 4.471400038181, 4.615699922674, 4.770125423516, GeCl - 7 4.968074864582, 5.113724985304, 5.365499876811, 5.612650157747, GeCl - 8 5.854124679809, 5.942925038267, 6.000000000000, 16*0.0D+00/ GeCl - DATA Q_GeCl/ 40422 - 1 1.97941377D+00, 2.10130209D+00, 2.29492009D+00, 2.76483626D+00, GeCl - 2 2.92283042D+00, 3.08831154D+00, 3.37599554D+00, 3.54684859D+00, GeCl - 3 3.74762129D+00, 3.91128306D+00, 4.08089467D+00, 4.53235110D+00, GeCl - 4 4.78316054D+00, 5.04391597D+00, 5.35864473D+00, 5.63116083D+00, GeCl - 5 5.91617664D+00, 6.16509349D+00, 6.54229426D+00, 6.98640402D+00, GeCl - 6 7.29827683D+00, 7.63125358D+00, 7.92645266D+00, 8.21817127D+00, GeCl - 7 8.55944677D+00, 8.79168183D+00, 9.16206344D+00, 9.49118861D+00, GeCl - 8 9.78531142D+00, 9.88811161D+00, 9.95294735D+00, 16*0.0D+00/ GeCl - DATA TQ_AsCl/ 40422 - 1 1.000000000000, 1.322100204158, 1.801949863194, 1.928624799169, AsCl - 2 2.049500087699, 2.359874667355, 2.509925231022, 2.651925028517, AsCl - 3 3.187475000874, 3.466449894981, 3.703200219940, 3.866200040104, AsCl - 4 4.033700079779, 4.178900072596, 4.591624885199, 4.746850275849, AsCl - 5 4.919800029769, 5.251374758548, 5.549300026359, 5.799099996849, AsCl - 6 5.922749710943, 6.000000000000, 25*0.0D+00/ AsCl - DATA Q_AsCl/ 40422 - 1 1.66904495D+00, 1.98950731D+00, 2.46838172D+00, 2.59516553D+00, AsCl - 2 2.71724989D+00, 3.05443756D+00, 3.24264729D+00, 3.44038590D+00, AsCl - 3 4.33320717D+00, 4.86125935D+00, 5.33582281D+00, 5.67927950D+00, AsCl - 4 6.03898384D+00, 6.34327684D+00, 7.12444891D+00, 7.38591394D+00, AsCl - 5 7.65569037D+00, 8.11307050D+00, 8.47319519D+00, 8.75222550D+00, AsCl - 6 8.88540800D+00, 8.96741368D+00, 25*0.0D+00/ AsCl - DATA TQ_SeCl/ 40422 - 1 1.000000000000, 1.157249834683, 1.424550170436, 1.877925062666, SeCl - 2 2.121950295782, 2.456250195678, 2.581875313481, 2.718249907051, SeCl - 3 2.918474753660, 3.142199964170, 3.358674879376, 3.653300029038, SeCl - 4 3.957000365131, 4.171899758969, 4.430325253306, 4.651925043512, SeCl - 5 4.945649845242, 5.149724651192, 5.374775046103, 5.632224728797, SeCl - 6 5.827725290153, 5.934200243566, 6.000000000000, 24*0.0D+00/ SeCl - DATA Q_SeCl/ 40422 - 1 2.28044376D+00, 2.43391368D+00, 2.69722584D+00, 3.14756343D+00, SeCl - 2 3.39154914D+00, 3.74698087D+00, 3.89896390D+00, 4.08035328D+00, SeCl - 3 4.37771470D+00, 4.74708009D+00, 5.13172920D+00, 5.68274568D+00, SeCl - 4 6.26981699D+00, 6.69044141D+00, 7.18511909D+00, 7.57513708D+00, SeCl - 5 8.02451328D+00, 8.29710702D+00, 8.57104984D+00, 8.86190559D+00, SeCl - 6 9.07268441D+00, 9.18505309D+00, 9.25384596D+00, 24*0.0D+00/ SeCl - DATA TQ_BrCl/ 40422 - 1 1.000000000000, 1.345549794115, 1.786999885934, 1.925525096469, BrCl - 2 2.055600202415, 2.380874979489, 2.577500354997, 2.768100050127, BrCl - 3 3.022450066026, 3.255774975804, 3.359774675747, 3.462099692790, BrCl - 4 3.534025019907, 3.640600231708, 3.707650416558, 3.775399707095, BrCl - 5 3.944449787405, 4.023324918112, 4.107400040183, 4.196324985074, BrCl - 6 4.286275113091, 4.459975054300, 4.628674846051, 4.800775059366, BrCl - 7 4.972274888881, 5.140600236679, 5.702225293760, 5.885550129623, BrCl - 8 6.000000000000, 18*0.0D+00/ BrCl - DATA Q_BrCl/ 40422 - 1 1.66311472D+00, 2.00694728D+00, 2.44757183D+00, 2.58622052D+00, BrCl - 2 2.71767276D+00, 3.07386245D+00, 3.32895274D+00, 3.61134899D+00, BrCl - 3 4.03526063D+00, 4.46087658D+00, 4.66011540D+00, 4.86339912D+00, BrCl - 4 5.01412392D+00, 5.26168947D+00, 5.43992002D+00, 5.63958634D+00, BrCl - 5 6.18810544D+00, 6.44267705D+00, 6.69870876D+00, 6.94666619D+00, BrCl - 6 7.17181417D+00, 7.53957792D+00, 7.83189049D+00, 8.08885847D+00, BrCl - 7 8.32096118D+00, 8.53447145D+00, 9.18297690D+00, 9.38020190D+00, BrCl - 8 9.50104433D+00, 18*0.0D+00/ BrCl - DATA TQ_RbCl/ 40422 - 1 1.000000000000, 1.267949951451, 1.538849933281, 1.667825021792, RbCl - 2 1.796850117739, 1.953974890014, 2.123250288024, 2.364699830950, RbCl - 3 2.602175008705, 2.818175010816, 3.045549995892, 3.270425390033, RbCl - 4 3.474600295349, 3.594125082798, 3.717224775300, 3.871325167073, RbCl - 5 4.032950207062, 4.125149961160, 4.214124980183, 4.383950003267, RbCl - 6 4.581575256953, 4.759675156339, 4.954724984426, 5.132624708442, RbCl - 7 5.620800063340, 5.851025201264, 6.000000000000, 20*0.0D+00/ RbCl - DATA Q_RbCl/ 40422 - 1 1.90229027D+00, 2.16943477D+00, 2.43997724D+00, 2.56922968D+00, RbCl - 2 2.70024423D+00, 2.86684945D+00, 3.06382661D+00, 3.38964973D+00, RbCl - 3 3.76242774D+00, 4.13819842D+00, 4.56270057D+00, 5.00800346D+00, RbCl - 4 5.44014702D+00, 5.71014524D+00, 5.99962823D+00, 6.36460269D+00, RbCl - 5 6.72469538D+00, 6.91040733D+00, 7.07352943D+00, 7.34252317D+00, RbCl - 6 7.60056221D+00, 7.80323165D+00, 8.01134229D+00, 8.19695692D+00, RbCl - 7 8.70016286D+00, 8.93476942D+00, 9.08576806D+00, 20*0.0D+00/ RbCl - DATA TQ_SrCl/ 40422 - 1 1.000000000000, 1.319075144396, 1.641874914696, 1.782774792079, SrCl - 2 1.910899863313, 2.087474615659, 2.238949953076, 2.359649706394, SrCl - 3 2.480424615994, 2.717624773356, 3.000224962371, 3.279149882129, SrCl - 4 3.422274707917, 3.551974871086, 3.702375306938, 3.801549926881, SrCl - 5 3.906625082645, 4.011749944730, 4.158200150919, 4.235149689510, SrCl - 6 4.314749615117, 4.414675022227, 4.509150051540, 4.689374697186, SrCl - 7 4.979999534541, 5.137324826301, 5.299925160964, 5.586224832753, SrCl - 8 5.843800006244, 5.938549820931, 6.000000000000, 16*0.0D+00/ SrCl - DATA Q_SrCl/ 40422 - 1 2.20039070D+00, 2.51851150D+00, 2.84087278D+00, 2.98198299D+00, SrCl - 2 3.11184191D+00, 3.29906065D+00, 3.47513540D+00, 3.62972484D+00, SrCl - 3 3.79826067D+00, 4.16702754D+00, 4.65800724D+00, 5.18001438D+00, SrCl - 4 5.45882808D+00, 5.71966074D+00, 6.04241739D+00, 6.27702304D+00, SrCl - 5 6.55101173D+00, 6.85004815D+00, 7.28920763D+00, 7.51911039D+00, SrCl - 6 7.74953584D+00, 8.02276059D+00, 8.26161182D+00, 8.66340390D+00, SrCl - 7 9.18548857D+00, 9.42093867D+00, 9.64067389D+00, 9.98883678D+00, SrCl - 8 1.02764734D+01, 1.03785409D+01, 1.04439577D+01, 16*0.0D+00/ SrCl - DATA TQ_YCl/ 40422 - 1 1.000000000000, 1.320550173493, 1.732400080064, 1.864899802120, YCl - 2 1.990249778736, 2.300225158625, 2.468124849162, 2.636350007276, YCl - 3 2.926075012272, 3.242500300715, 3.369699945838, 3.490049767926, YCl - 4 3.599950369991, 3.708150335458, 3.810200374846, 3.915824829585, YCl - 5 4.055525218191, 4.126249784869, 4.204649984341, 4.279174878032, YCl - 6 4.354949564449, 4.499050167561, 4.672349687001, 4.842774793849, YCl - 7 5.013600041947, 5.186250210015, 5.538450215997, 5.788150260993, YCl - 8 5.919199910598, 6.000000000000, 17*0.0D+00/ YCl - DATA Q_YCl/ 40422 - 1 1.78056824D+00, 2.09990211D+00, 2.51119766D+00, 2.64389939D+00, YCl - 2 2.77068025D+00, 3.10883279D+00, 3.32211653D+00, 3.56279018D+00, YCl - 3 4.03444773D+00, 4.61159348D+00, 4.85753067D+00, 5.09755379D+00, YCl - 4 5.32515700D+00, 5.56210657D+00, 5.80390860D+00, 6.07668238D+00, YCl - 5 6.45889022D+00, 6.65004395D+00, 6.85217931D+00, 7.03134224D+00, YCl - 6 7.19921826D+00, 7.48066460D+00, 7.76658621D+00, 8.01045208D+00, YCl - 7 8.23208063D+00, 8.44123834D+00, 8.83895293D+00, 9.10610766D+00, YCl - 8 9.24323778D+00, 9.32701344D+00, 17*0.0D+00/ YCl - DATA TQ_AgCl/ 40422 - 1 1.000000000000, 1.300200139168, 1.649850093336, 1.794575060786, AgCl - 2 1.928974805755, 2.266400116301, 2.434800364419, 2.602849897044, AgCl - 3 2.880350048136, 3.176050011546, 3.451350081129, 3.698775024161, AgCl - 4 3.821525010654, 3.939024763862, 4.119549946623, 4.251674717179, AgCl - 5 4.404699777414, 4.546899777290, 4.883149819580, 5.205975132360, AgCl - 6 5.530074736071, 5.762924911129, 5.910249909837, 6.000000000000, AgCl - 7 23*0.0D+00/ AgCl - DATA Q_AgCl/ 40422 - 1 1.75579552D+00, 2.05474451D+00, 2.40375617D+00, 2.54852190D+00, AgCl - 2 2.68405379D+00, 3.05198815D+00, 3.26759355D+00, 3.50975640D+00, AgCl - 3 3.96262555D+00, 4.50022826D+00, 5.03915011D+00, 5.56016782D+00, AgCl - 4 5.83897941D+00, 6.12007207D+00, 6.56395020D+00, 6.87728624D+00, AgCl - 5 7.20923583D+00, 7.48323872D+00, 8.02378093D+00, 8.45515474D+00, AgCl - 6 8.84023857D+00, 9.09837116D+00, 9.25641951D+00, 9.35122644D+00, AgCl - 7 23*0.0D+00/ AgCl - DATA TQ_CdCl/ 40422 - 1 1.000000000000, 1.301599917743, 1.641024890866, 1.784824832418, CdCl - 2 1.918325028011, 2.248050319542, 2.421549836825, 2.594525172448, CdCl - 3 2.890400284182, 3.222224896105, 3.397749981020, 3.551050023514, CdCl - 4 3.826825191528, 3.964775114316, 4.105424635780, 4.434750361068, CdCl - 5 4.551799893040, 4.676849883661, 4.876149807044, 5.117075207387, CdCl - 6 5.342024803787, 5.598825142881, 5.819274828495, 5.930575205845, CdCl - 7 6.000000000000, 22*0.0D+00/ CdCl - DATA Q_CdCl/ 40422 - 1 2.05569799D+00, 2.35601415D+00, 2.69475377D+00, 2.83856354D+00, CdCl - 2 2.97320581D+00, 3.33241294D+00, 3.55402620D+00, 3.80319754D+00, CdCl - 3 4.28673290D+00, 4.88997907D+00, 5.22660220D+00, 5.52876480D+00, CdCl - 4 6.09661103D+00, 6.39687477D+00, 6.71275419D+00, 7.44757772D+00, CdCl - 5 7.68897722D+00, 7.92827344D+00, 8.26890703D+00, 8.62370910D+00, CdCl - 6 8.91451242D+00, 9.21606845D+00, 9.45902865D+00, 9.57808713D+00, CdCl - 7 9.65144764D+00, 22*0.0D+00/ CdCl - DATA TQ_InCl/ 40422 - 1 1.000000000000, 1.314800061372, 1.676924862147, 1.812324999740, InCl - 2 1.936925000816, 2.105349614183, 2.248750205615, 2.464750091975, InCl - 3 2.689024748006, 2.984024817836, 3.145675353805, 3.302374791377, InCl - 4 3.444949692847, 3.581900339729, 3.700549923320, 3.821600026672, InCl - 5 3.915399897832, 4.015200304954, 4.161200100380, 4.232550074580, InCl - 6 4.311200207368, 4.392724974690, 4.474425249209, 4.643575143187, InCl - 7 4.789700020197, 5.032150201043, 5.320924897945, 5.474850358516, InCl - 8 5.634250070606, 5.854299648611, 6.000000000000, 16*0.0D+00/ InCl - DATA Q_InCl/ 40422 - 1 1.80767694D+00, 2.12133560D+00, 2.48294098D+00, 2.61862986D+00, InCl - 2 2.74510104D+00, 2.92384220D+00, 3.08993002D+00, 3.37473674D+00, InCl - 3 3.71659204D+00, 4.22479696D+00, 4.52453272D+00, 4.82665817D+00, InCl - 4 5.11116012D+00, 5.39473819D+00, 5.65268950D+00, 5.93692804D+00, InCl - 5 6.18140458D+00, 6.47002970D+00, 6.92529586D+00, 7.14600435D+00, InCl - 6 7.37793945D+00, 7.60130282D+00, 7.80633176D+00, 8.17586008D+00, InCl - 7 8.44626539D+00, 8.81906307D+00, 9.17891017D+00, 9.35119199D+00, InCl - 8 9.52326110D+00, 9.75536748D+00, 9.90690628D+00, 16*0.0D+00/ InCl - DATA TQ_SnCl/ 40422 - 1 1.000000000000, 1.131650153393, 1.360775150747, 1.735275143847, SnCl - 2 1.863050090066, 1.982625076761, 2.274999624521, 2.465200109290, SnCl - 3 2.670924922600, 2.798299834348, 2.941174835519, 3.087699663467, SnCl - 4 3.440699738546, 3.572725190251, 3.712724680983, 3.830725081811, SnCl - 5 3.946700040759, 4.121175122894, 4.267549948893, 4.416299753940, SnCl - 6 4.565524697729, 4.754349981705, 4.942325078715, 5.266350117791, SnCl - 7 5.572775173937, 5.814024748772, 5.928224925120, 6.000000000000, SnCl - 8 19*0.0D+00/ SnCl - DATA Q_SnCl/ 40422 - 1 2.40606679D+00, 2.53529570D+00, 2.76161442D+00, 3.13382073D+00, SnCl - 2 3.26156522D+00, 3.38273618D+00, 3.70375594D+00, 3.94854768D+00, SnCl - 3 4.25200551D+00, 4.45942582D+00, 4.71073248D+00, 4.99114774D+00, SnCl - 4 5.74841492D+00, 6.04853158D+00, 6.37349995D+00, 6.65598848D+00, SnCl - 5 6.94325719D+00, 7.38267746D+00, 7.73753659D+00, 8.07005027D+00, SnCl - 6 8.37080588D+00, 8.70694888D+00, 9.00005436D+00, 9.43510738D+00, SnCl - 7 9.79552031D+00, 1.00598752D+01, 1.01813489D+01, 1.02568227D+01, SnCl - 8 19*0.0D+00/ SnCl - DATA TQ_SbCl/ 40422 - 1 1.000000000000, 1.351249944473, 1.766149895983, 1.907149842290, SbCl - 2 2.055175270716, 2.335549939619, 2.450899991304, 2.577525350702, SbCl - 3 2.679150124950, 2.774624684721, 2.998900187082, 3.163100273526, SbCl - 4 3.330124941302, 3.541374723189, 3.718975035925, 4.007374715534, SbCl - 5 4.113824978164, 4.214300018903, 4.369474965073, 4.480874742754, SbCl - 6 4.586699748921, 4.689224722402, 4.885725098872, 5.133474900457, SbCl - 7 5.353574770765, 5.603224848245, 5.820999908816, 5.931250096002, SbCl - 8 6.000000000000, 18*0.0D+00/ SbCl - DATA Q_SbCl/ 40422 - 1 2.27224697D+00, 2.62220215D+00, 3.03650613D+00, 3.17791160D+00, SbCl - 2 3.32914820D+00, 3.64543066D+00, 3.79786470D+00, 3.98666757D+00, SbCl - 3 4.15561378D+00, 4.32744546D+00, 4.76733258D+00, 5.10644930D+00, SbCl - 4 5.45573979D+00, 5.89812525D+00, 6.27142203D+00, 6.89649198D+00, SbCl - 5 7.13927335D+00, 7.37472412D+00, 7.74174506D+00, 7.99772620D+00, SbCl - 6 8.22812388D+00, 8.43644231D+00, 8.79324992D+00, 9.17496745D+00, SbCl - 7 9.46837649D+00, 9.76808407D+00, 1.00117187D+01, 1.01309427D+01, SbCl - 8 1.02042524D+01, 18*0.0D+00/ SbCl - DATA TQ_ICl/ 40422 - 1 1.000000000000, 1.343849970920, 1.741899825171, 1.879350109877, ICl - 2 2.006649846116, 2.185500314797, 2.330525041179, 2.548099793920, ICl - 3 2.768550150742, 2.996425197356, 3.210100006501, 3.305775174760, ICl - 4 3.400049638309, 3.574574873126, 3.636324990720, 3.700599933830, ICl - 5 3.785449938024, 3.881449870618, 3.953675144895, 4.029374839711, ICl - 6 4.128024698737, 4.229649586272, 4.423074775181, 4.591699873283, ICl - 7 4.760500138883, 4.925975035636, 5.097649877096, 5.338424820606, ICl - 8 5.673449858834, 5.877849663249, 6.000000000000, 16*0.0D+00/ ICl - DATA Q_ICl/ 40422 - 1 1.78791242D+00, 2.13048656D+00, 2.52797449D+00, 2.66563800D+00, ICl - 2 2.79456501D+00, 2.98382479D+00, 3.15163140D+00, 3.43857043D+00, ICl - 3 3.77453672D+00, 4.16214608D+00, 4.55420083D+00, 4.73757508D+00, ICl - 4 4.92508190D+00, 5.32286856D+00, 5.49497092D+00, 5.69506879D+00, ICl - 5 5.98296378D+00, 6.31846571D+00, 6.56363327D+00, 6.80658659D+00, ICl - 6 7.09690221D+00, 7.36353370D+00, 7.78879670D+00, 8.09306773D+00, ICl - 7 8.35980627D+00, 8.59940304D+00, 8.83217251D+00, 9.13655000D+00, ICl - 8 9.52594497D+00, 9.74971634D+00, 9.88005160D+00, 16*0.0D+00/ ICl - DATA TQ_CsCl/ 40422 - 1 1.000000000000, 1.553424793174, 1.772750055097, 1.962400101384, CsCl - 2 2.142975035535, 2.372700380032, 2.603849733985, 2.839224998484, CsCl - 3 3.110049667902, 3.321600039096, 3.503324749630, 3.618175180514, CsCl - 4 3.733799864748, 3.892174988361, 3.970225232416, 4.052449768074, CsCl - 5 4.149849650305, 4.241050016366, 4.412625360670, 4.609749705212, CsCl - 6 4.786300123036, 4.976425150563, 5.155224792661, 5.645750323601, CsCl - 7 5.857900006563, 6.000000000000, 21*0.0D+00/ CsCl - DATA Q_CsCl/ 40422 - 1 1.98668020D+00, 2.53920748D+00, 2.76087448D+00, 2.96386175D+00, CsCl - 2 3.18001616D+00, 3.49876052D+00, 3.86728925D+00, 4.28153616D+00, CsCl - 3 4.79445807D+00, 5.21924806D+00, 5.60726659D+00, 5.86829400D+00, CsCl - 4 6.14267133D+00, 6.52289007D+00, 6.70374568D+00, 6.88457292D+00, CsCl - 5 7.08257888D+00, 7.25077566D+00, 7.52474541D+00, 7.78599006D+00, CsCl - 6 7.99028908D+00, 8.19565234D+00, 8.38347304D+00, 8.89030950D+00, CsCl - 7 9.10675515D+00, 9.25095717D+00, 21*0.0D+00/ CsCl - DATA TQ_BaCl/ 40422 - 1 1.000000000000, 1.312524989068, 1.620249894398, 1.756825156494, BaCl - 2 1.881250162034, 2.051824883098, 2.199424888336, 2.432349903116, BaCl - 3 2.665299913194, 2.927374798553, 3.177574774048, 3.309800366561, BaCl - 4 3.433775152820, 3.575224850198, 3.681350069134, 3.783350121675, BaCl - 5 3.885075227185, 4.036675208907, 4.116350054699, 4.197975153187, BaCl - 6 4.303775047399, 4.405899924854, 4.603199839147, 4.910725002800, BaCl - 7 5.083525289408, 5.256624850718, 5.567625102773, 5.863450028372, BaCl - 8 5.945424783754, 6.000000000000, 17*0.0D+00/ BaCl - DATA Q_BaCl/ 40422 - 1 2.28720737D+00, 2.59896256D+00, 2.90634689D+00, 3.04319522D+00, BaCl - 2 3.16944335D+00, 3.35041258D+00, 3.52160906D+00, 3.83123797D+00, BaCl - 3 4.19035897D+00, 4.64141160D+00, 5.10454846D+00, 5.35933755D+00, BaCl - 4 5.60653917D+00, 5.90824698D+00, 6.15887139D+00, 6.42521118D+00, BaCl - 5 6.71369492D+00, 7.16582820D+00, 7.40252518D+00, 7.63759335D+00, BaCl - 6 7.92537169D+00, 8.18151559D+00, 8.61438787D+00, 9.15284803D+00, BaCl - 7 9.40377425D+00, 9.63064622D+00, 9.99883121D+00, 1.03220145D+01, BaCl - 8 1.04088341D+01, 1.04661665D+01, 17*0.0D+00/ BaCl - DATA TQ_YbCl/ 40422 - 1 1.000000000000, 1.314325046275, 1.646450006600, 1.777325144147, YbCl - 2 1.898800057398, 2.198300081034, 2.394450335718, 2.594675204426, YbCl - 3 2.876924674308, 3.041724694019, 3.205450019637, 3.341524904063, YbCl - 4 3.477000049662, 3.593775009128, 3.738849952558, 3.846400034120, YbCl - 5 3.958600285699, 4.103399814844, 4.180975140103, 4.267249978695, YbCl - 6 4.431475056351, 4.596549996837, 4.926299977793, 5.096075088545, YbCl - 7 5.265275293782, 5.572225160073, 5.864474849660, 6.000000000000, YbCl - 8 19*0.0D+00/ YbCl - DATA Q_YbCl/ 40422 - 1 2.28720737D+00, 2.60075959D+00, 2.93252975D+00, 3.06368113D+00, YbCl - 2 3.18689664D+00, 3.51587045D+00, 3.76922229D+00, 4.06507044D+00, YbCl - 3 4.53651981D+00, 4.83404254D+00, 5.14185272D+00, 5.40576140D+00, YbCl - 4 5.67632705D+00, 5.91840185D+00, 6.23812365D+00, 6.49463735D+00, YbCl - 5 6.78119555D+00, 7.16734599D+00, 7.37266360D+00, 7.59310804D+00, YbCl - 6 7.97800571D+00, 8.31394912D+00, 8.85807293D+00, 9.09208263D+00, YbCl - 7 9.30536535D+00, 9.65985241D+00, 9.97499077D+00, 1.01169331D+01, YbCl - 8 19*0.0D+00/ YbCl - DATA TQ_AuCl/ 40422 - 1 1.000000000000, 1.359475128303, 1.729750016205, 1.865649800041, AuCl - 2 1.993499857730, 2.307374910537, 2.488649993679, 2.671324853715, AuCl - 3 2.962974728773, 3.293624785405, 3.419174913004, 3.549900175238, AuCl - 4 3.657450235961, 3.798449860624, 3.894750411459, 3.997825365274, AuCl - 5 4.138850095957, 4.303049895924, 4.472624873851, 4.644175269698, AuCl - 6 4.963349803202, 5.120149923029, 5.288600196137, 5.580575058926, AuCl - 7 5.845625170323, 5.939074734120, 6.000000000000, 20*0.0D+00/ AuCl - DATA Q_AuCl/ 40422 - 1 1.98617737D+00, 2.34480785D+00, 2.71472293D+00, 2.85078310D+00, AuCl - 2 2.98001661D+00, 3.32252604D+00, 3.55419439D+00, 3.81893462D+00, AuCl - 3 4.29835267D+00, 4.90157645D+00, 5.14225385D+00, 5.39900816D+00, AuCl - 4 5.61669416D+00, 5.91829059D+00, 6.14032728D+00, 6.39325332D+00, AuCl - 5 6.75358787D+00, 7.16445159D+00, 7.55121110D+00, 7.89397023D+00, AuCl - 6 8.41874064D+00, 8.63701911D+00, 8.85207127D+00, 9.19320698D+00, AuCl - 7 9.48204571D+00, 9.58100483D+00, 9.64493912D+00, 20*0.0D+00/ AuCl - DATA TQ_HgCl/ 40422 - 1 1.000000000000, 1.305674833448, 1.598424855988, 1.741599818105, HgCl - 2 1.873099942917, 2.200424886188, 2.395025446315, 2.582000339350, HgCl - 3 2.802924849412, 3.010875078002, 3.219425133654, 3.394300309090, HgCl - 4 3.508349881574, 3.611249916248, 3.720825115268, 3.830700076463, HgCl - 5 3.929525220910, 4.034799893099, 4.140750212865, 4.242400303696, HgCl - 6 4.401124860265, 4.528824929609, 4.627074658431, 4.724175214136, HgCl - 7 4.918174698298, 5.128274740027, 5.367750250868, 5.620324962502, HgCl - 8 5.812000083382, 5.928700025283, 6.000000000000, 16*0.0D+00/ HgCl - DATA Q_HgCl/ 40422 - 1 2.28720737D+00, 2.59212401D+00, 2.88452215D+00, 3.02780769D+00, HgCl - 2 3.16065495D+00, 3.51897514D+00, 3.77112858D+00, 4.04707205D+00, HgCl - 3 4.41054662D+00, 4.78163410D+00, 5.17561090D+00, 5.52183116D+00, HgCl - 4 5.75665042D+00, 5.97429950D+00, 6.20921707D+00, 6.44412215D+00, HgCl - 5 6.65363451D+00, 6.87773200D+00, 7.10934378D+00, 7.33975945D+00, HgCl - 6 7.70702872D+00, 7.99345584D+00, 8.20066621D+00, 8.39177227D+00, HgCl - 7 8.73312333D+00, 9.05150117D+00, 9.36823989D+00, 9.66843282D+00, HgCl - 8 9.88196099D+00, 1.00080006D+01, 1.00839002D+01, 16*0.0D+00/ HgCl - DATA TQ_TlCl/ 40422 - 1 1.000000000000, 1.269924980778, 1.647600023583, 1.768274940073, TlCl - 2 1.881900177957, 2.158925044099, 2.321650062396, 2.484124807544, TlCl - 3 2.816624939824, 3.146475215791, 3.412925305720, 3.651850027080, TlCl - 4 3.753974892290, 3.867975236223, 3.979999552305, 4.090350103601, TlCl - 5 4.193125001872, 4.328025250010, 4.468725006821, 4.819099848754, TlCl - 6 5.007799765847, 5.205675072093, 5.424550098141, 5.695174733110, TlCl - 7 5.875849852976, 6.000000000000, 21*0.0D+00/ TlCl - DATA Q_TlCl/ 40422 - 1 1.88395109D+00, 2.15301974D+00, 2.53021921D+00, 2.65121315D+00, TlCl - 2 2.76650480D+00, 3.06845067D+00, 3.27251493D+00, 3.50136854D+00, TlCl - 3 4.04069217D+00, 4.64481694D+00, 5.16892475D+00, 5.67017077D+00, TlCl - 4 5.89871696D+00, 6.16684169D+00, 6.44102479D+00, 6.71252877D+00, TlCl - 5 6.95597000D+00, 7.24827376D+00, 7.51303836D+00, 8.02439874D+00, TlCl - 6 8.24988343D+00, 8.47178710D+00, 8.70890692D+00, 8.99476609D+00, TlCl - 7 9.18227780D+00, 9.30993702D+00, 21*0.0D+00/ TlCl - DATA TQ_PbCl/ 40422 - 1 1.000000000000, 1.093824989678, 1.242074798286, 1.596849822281, PbCl - 2 1.746674932072, 1.882400190206, 2.083225341988, 2.225825245153, PbCl - 3 2.429050095289, 2.626299787078, 2.854849557346, 3.105424626181, PbCl - 4 3.232099979232, 3.356824943256, 3.517674961032, 3.683525104128, PbCl - 5 3.854849578221, 4.019075276294, 4.162425360177, 4.450249855111, PbCl - 6 4.693150012909, 4.816599938559, 4.952400312858, 5.248450253895, PbCl - 7 5.550275129704, 5.808300065891, 5.925825048768, 6.000000000000, PbCl - 8 19*0.0D+00/ PbCl - DATA Q_PbCl/ 40422 - 1 2.49259818D+00, 2.58495419D+00, 2.73144120D+00, 3.08380290D+00, PbCl - 2 3.23324125D+00, 3.36987943D+00, 3.58105359D+00, 3.74541096D+00, PbCl - 3 4.01053152D+00, 4.30465990D+00, 4.68410434D+00, 5.13520845D+00, PbCl - 4 5.37377347D+00, 5.61542498D+00, 5.94043526D+00, 6.29780179D+00, PbCl - 5 6.69325841D+00, 7.08729747D+00, 7.42857178D+00, 8.07498622D+00, PbCl - 6 8.57027806D+00, 8.80008467D+00, 9.03389162D+00, 9.47977524D+00, PbCl - 7 9.86693732D+00, 1.01649734D+01, 1.02944141D+01, 1.03746479D+01, PbCl - 8 19*0.0D+00/ PbCl - DATA TQ_AlSe/ 40422 - 1 1.000000000000, 1.363774977875, 1.759850235253, 1.907624782836, AlSe - 2 2.048699910702, 2.273649844337, 2.407775219798, 2.554375168962, AlSe - 3 2.699624872374, 2.982650048558, 3.272550037317, 3.534849884312, AlSe - 4 3.789450069458, 3.907400247703, 4.022300091297, 4.203525172148, AlSe - 5 4.349600288104, 4.510050221353, 4.655949930091, 4.843499947136, AlSe - 6 5.087499608233, 5.318774897510, 5.588574850450, 5.804925290923, AlSe - 7 5.925600085913, 6.000000000000, 21*0.0D+00/ AlSe - DATA Q_AlSe/ 40422 - 1 2.18589452D+00, 2.54859365D+00, 2.94418208D+00, 3.09197126D+00, AlSe - 2 3.23398913D+00, 3.47040796D+00, 3.62517353D+00, 3.81213380D+00, AlSe - 3 4.01750648D+00, 4.47015009D+00, 4.98831907D+00, 5.49047450D+00, AlSe - 4 6.00931760D+00, 6.26540315D+00, 6.52438425D+00, 6.94001990D+00, AlSe - 5 7.26587077D+00, 7.59954025D+00, 7.87477762D+00, 8.18925036D+00, AlSe - 6 8.54357744D+00, 8.83883207D+00, 9.15210240D+00, 9.38861679D+00, AlSe - 7 9.51692554D+00, 9.59508940D+00, 21*0.0D+00/ AlSe - DATA TQ_SiSe/ 40422 - 1 1.000000000000, 1.138774844796, 1.363425033468, 1.850174909308, SiSe - 2 2.007149761994, 2.152025060983, 2.366875165709, 2.513374989950, SiSe - 3 2.724775317493, 2.930225256849, 3.198050138816, 3.455625066252, SiSe - 4 3.577775307746, 3.697025145878, 3.783075168948, 3.901249882483, SiSe - 5 3.983924826741, 4.069574778750, 4.210449966090, 4.281700107677, SiSe - 6 4.360049663211, 4.447150143620, 4.536400144282, 4.720250218813, SiSe - 7 4.860224707642, 5.011349999844, 5.164275077172, 5.309750351765, SiSe - 8 5.589925136227, 5.845600174469, 5.939299696915, 6.000000000000, SiSe - 9 15*0.0D+00/ SiSe - DATA Q_SiSe/ 40422 - 1 1.56356988D+00, 1.70125653D+00, 1.92474738D+00, 2.41040136D+00, SiSe - 2 2.56736930D+00, 2.71332935D+00, 2.93947675D+00, 3.10927406D+00, SiSe - 3 3.38801949D+00, 3.69902937D+00, 4.15403032D+00, 4.63070085D+00, SiSe - 4 4.86754653D+00, 5.10705096D+00, 5.28925656D+00, 5.56563188D+00, SiSe - 5 5.78641157D+00, 6.04093087D+00, 6.49306229D+00, 6.72162902D+00, SiSe - 6 6.96295639D+00, 7.21346059D+00, 7.44814102D+00, 7.86351457D+00, SiSe - 7 8.12777962D+00, 8.37532390D+00, 8.59699629D+00, 8.78902231D+00, SiSe - 8 9.12574386D+00, 9.41005036D+00, 9.51082269D+00, 9.57538273D+00, SiSe - 9 15*0.0D+00/ SiSe - DATA TQ_GeSe/ 40422 - 1 1.000000000000, 1.357950101799, 1.749849985005, 1.889449848331, GeSe - 2 2.020350403626, 2.341774852862, 2.529674769193, 2.718825030050, GeSe - 3 3.027375135719, 3.192900043409, 3.358474916399, 3.498675213076, GeSe - 4 3.629049913210, 3.749525068565, 3.871800265339, 3.986224923009, GeSe - 5 4.095175222947, 4.270350393476, 4.406625086237, 4.551075017690, GeSe - 6 4.677624796891, 5.005949949463, 5.157100175967, 5.307524887316, GeSe - 7 5.589475040968, 5.821525015551, 5.931375075661, 6.000000000000, GeSe - 8 19*0.0D+00/ GeSe - DATA Q_GeSe/ 40422 - 1 1.86087160D+00, 2.21771453D+00, 2.60915344D+00, 2.74890551D+00, GeSe - 2 2.88120236D+00, 3.23270411D+00, 3.47480902D+00, 3.75226775D+00, GeSe - 3 4.26729390D+00, 4.56786813D+00, 4.88141580D+00, 5.15588511D+00, GeSe - 4 5.41896804D+00, 5.67130943D+00, 5.94241882D+00, 6.21688772D+00, GeSe - 5 6.49913134D+00, 6.97528962D+00, 7.33206269D+00, 7.67130257D+00, GeSe - 6 7.92975027D+00, 8.46321584D+00, 8.66605149D+00, 8.85305941D+00, GeSe - 7 9.17895957D+00, 9.43225516D+00, 9.54909661D+00, 9.62133078D+00, GeSe - 8 19*0.0D+00/ GeSe - DATA TQ_KBr/ 40422 - 1 1.000000000000, 1.551624923532, 1.766199897142, 1.953999890711, KBr - 2 2.145175412922, 2.355649675614, 2.586624763890, 2.819549777406, KBr - 3 3.083075355218, 3.292549555730, 3.471300034264, 3.591799858071, KBr - 4 3.713724896721, 3.867775270126, 4.026925033363, 4.118450130943, KBr - 5 4.206125166142, 4.371950296160, 4.570249739636, 4.748975171696, KBr - 6 4.946425008513, 5.123850194295, 5.617075216032, 5.850950213048, KBr - 7 6.000000000000, 22*0.0D+00/ KBr - DATA Q_KBr/ 40422 - 1 1.93515252D+00, 2.48575372D+00, 2.70254150D+00, 2.90309439D+00, KBr - 2 3.13193932D+00, 3.42311965D+00, 3.78885701D+00, 4.19699561D+00, KBr - 3 4.69459426D+00, 5.11435010D+00, 5.49490249D+00, 5.76718374D+00, KBr - 4 6.05394020D+00, 6.41882430D+00, 6.77313857D+00, 6.95727268D+00, KBr - 5 7.11783250D+00, 7.38077078D+00, 7.64041666D+00, 7.84448148D+00, KBr - 6 8.05601019D+00, 8.24184906D+00, 8.75129895D+00, 8.98974886D+00, KBr - 7 9.14085175D+00, 22*0.0D+00/ KBr - DATA TQ_SiTe/ 40422 - 1 1.000000000000, 1.384025204864, 1.798450151751, 1.942100113005, SiTe - 2 2.077475332903, 2.410699999641, 2.584775086453, 2.758074808775, SiTe - 3 3.078600174409, 3.422674707331, 3.570024691966, 3.704450017666, SiTe - 4 3.810900262604, 3.923249818911, 4.016975024902, 4.116900167296, SiTe - 5 4.254900114654, 4.327550328252, 4.405924930419, 4.557399888272, SiTe - 6 4.710000051927, 5.016075152887, 5.317775058762, 5.595350205404, SiTe - 7 5.845425203492, 5.939299696915, 6.000000000000, 20*0.0D+00/ SiTe - DATA Q_SiTe/ 40422 - 1 1.93521244D+00, 2.31824682D+00, 2.73225081D+00, 2.87598387D+00, SiTe - 2 3.01251080D+00, 3.37534408D+00, 3.59772904D+00, 3.84743879D+00, SiTe - 3 4.37390163D+00, 5.00357257D+00, 5.28675881D+00, 5.55125080D+00, SiTe - 4 5.76678689D+00, 6.00604958D+00, 6.22105509D+00, 6.46803886D+00, SiTe - 5 6.82670768D+00, 7.01422558D+00, 7.20946623D+00, 7.55648839D+00, SiTe - 6 7.86221555D+00, 8.36579564D+00, 8.76881104D+00, 9.09502836D+00, SiTe - 7 9.36910572D+00, 9.46899349D+00, 9.53294787D+00, 20*0.0D+00/ SiTe - DATA TQ_GeTe/ 40422 - 1 1.000000000000, 1.336825076729, 1.683574903833, 1.815225068531, GeTe - 2 1.938275023302, 2.237775135749, 2.429700223970, 2.622575402900, GeTe - 3 2.960799908302, 3.133849992715, 3.305550213614, 3.457325430935, GeTe - 4 3.595750140468, 3.715225131691, 3.841699858244, 3.940599730638, GeTe - 5 4.046899749523, 4.192975025751, 4.268525147980, 4.350075358487, GeTe - 6 4.491400066792, 4.625174953225, 4.815524698037, 4.967274783635, GeTe - 7 5.126799684843, 5.280499834596, 5.572825166022, 5.822075127369, GeTe - 8 5.931350079729, 6.000000000000, 17*0.0D+00/ GeTe - DATA Q_GeTe/ 40422 - 1 2.02879229D+00, 2.36490334D+00, 2.71138252D+00, 2.84331853D+00, GeTe - 2 2.96807200D+00, 3.29642669D+00, 3.54329376D+00, 3.82632493D+00, GeTe - 3 4.39398090D+00, 4.71028383D+00, 5.03669422D+00, 5.33421732D+00, GeTe - 4 5.61305901D+00, 5.86147688D+00, 6.13908972D+00, 6.37453410D+00, GeTe - 5 6.64982426D+00, 7.05103657D+00, 7.25649507D+00, 7.46851743D+00, GeTe - 6 7.80142606D+00, 8.07293166D+00, 8.39662576D+00, 8.61655310D+00, GeTe - 7 8.82452373D+00, 9.01060987D+00, 9.34182205D+00, 9.61016475D+00, GeTe - 8 9.72518563D+00, 9.79682760D+00, 17*0.0D+00/ GeTe - DATA TQ_KI/ 40422 - 1 1.000000000000, 1.300275127306, 1.516874895381, 1.697200238145, KI - 2 1.897450029877, 2.072600203029, 2.314624636718, 2.577925281973, KI - 3 2.832250402570, 3.084875075349, 3.296324857211, 3.483349942564, KI - 4 3.603424810926, 3.723875138291, 3.884625157902, 3.966199947527, KI - 5 4.051774884333, 4.160349920113, 4.261399983751, 4.451350092669, KI - 6 4.618375152350, 4.785324914504, 4.960899897110, 5.137874875024, KI - 7 5.720050282265, 5.890200320329, 6.000000000000, 20*0.0D+00/ KI - DATA Q_KI/ 40422 - 1 2.05983597D+00, 2.35952236D+00, 2.57605811D+00, 2.75825750D+00, KI - 2 2.97163447D+00, 3.18008139D+00, 3.51474737D+00, 3.93787386D+00, KI - 3 4.39136132D+00, 4.87368406D+00, 5.29935675D+00, 5.69844525D+00, KI - 4 5.97065032D+00, 6.25563166D+00, 6.64044329D+00, 6.82914513D+00, KI - 5 7.01730829D+00, 7.23818835D+00, 7.42494028D+00, 7.73240837D+00, KI - 6 7.96783178D+00, 8.18285640D+00, 8.39557283D+00, 8.60060698D+00, KI - 7 9.23235577D+00, 9.40912025D+00, 9.52208090D+00, 20*0.0D+00/ KI -C -C Molecular equilibrium constants -C - DATA TK_H2/ 40422 - 1 1.000000000000, 1.003375065592, 1.008575200994, 1.021875007743, H2 - 2 1.055974848325, 1.142724927983, 1.258100169405, 1.379100084934, H2 - 3 1.491324805052, 1.576374840096, 1.657524775856, 1.750224994401, H2 - 4 1.845324815624, 1.968375067951, 2.110949871403, 2.243825077473, H2 - 5 2.475175337611, 2.774474710971, 2.940074606064, 3.098800127631, H2 - 6 3.466774839261, 3.633024808774, 3.715650055958, 3.789874998827, H2 - 7 3.931225103529, 4.070749869855, 4.141999997678, 4.214825135064, H2 - 8 4.293574757773, 4.382699744443, 4.439974574480, 4.502874665049, H2 - 9 4.556175101464, 4.609949670802, 4.680125284990, 4.756849810508, H2 - A 4.843925036993, 4.932074959236, 5.094300117140, 5.203175248972, H2 - B 5.325324881232, 5.447575229070, 5.570174732201, 5.743800098848, H2 - C 5.885075206169, 6.000000000000, 13*0.0D+00/ H2 - DATA K_H2/ 40422 - 1 -7.02433708D-05, 6.00191140D-02, 1.51813078D-01, 3.82350693D-01, H2 - 2 9.46674137D-01, 2.22548710D+00, 3.63419711D+00, 4.82934041D+00, H2 - 3 5.73200886D+00, 6.30256581D+00, 6.76422340D+00, 7.20445283D+00, H2 - 4 7.57889955D+00, 7.98413639D+00, 8.38727116D+00, 8.72478441D+00, H2 - 5 9.24776770D+00, 9.82595216D+00, 1.01136917D+01, 1.03726801D+01, H2 - 6 1.08809619D+01, 1.10462157D+01, 1.11103323D+01, 1.11590594D+01, H2 - 7 1.12375466D+01, 1.13110791D+01, 1.13514642D+01, 1.13982785D+01, H2 - 8 1.14635044D+01, 1.15793190D+01, 1.16944166D+01, 1.18634087D+01, H2 - 9 1.20332721D+01, 1.22169467D+01, 1.24586341D+01, 1.27113178D+01, H2 - A 1.29751770D+01, 1.32163105D+01, 1.36013651D+01, 1.38271236D+01, H2 - B 1.40587426D+01, 1.42746288D+01, 1.44804325D+01, 1.47603676D+01, H2 - C 1.49820289D+01, 1.51598432D+01, 13*0.0D+00/ H2 - DATA TK_Li2/ 40422 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019824971832, Li2 - 2 1.050675063582, 1.130075123155, 1.223649860222, 1.329924932897, Li2 - 3 1.405425125404, 1.482950097052, 1.556924868524, 1.634875238792, Li2 - 4 1.790824991476, 1.946950221402, 2.093374925785, 2.239599852023, Li2 - 5 2.602374975111, 2.745800059763, 2.887649853384, 3.021225259179, Li2 - 6 3.134475122200, 3.245549995072, 3.335250003247, 3.430650188021, Li2 - 7 3.535700002247, 3.637049869842, 3.722674877533, 3.793349734009, Li2 - 8 3.865199827306, 3.903100047213, 3.942275088100, 3.979974556500, Li2 - 9 4.017174993347, 4.062749972650, 4.110349733774, 4.181025131745, Li2 - A 4.262724850645, 4.342624773587, 4.422324682289, 4.497600407756, Li2 - B 4.618025213359, 4.727924882505, 4.866325055494, 5.002449596458, Li2 - C 5.181525055940, 5.314849598260, 5.436900111861, 5.551249973258, Li2 - D 5.782450248461, 5.915974790863, 5.967174794729, 6.000000000000, Li2 - E 7*0.0D+00/ Li2 - DATA K_Li2/ 40422 - 1 1.55619155D-05, 5.25199596D-02, 1.28978979D-01, 3.24743590D-01, Li2 - 2 8.04097207D-01, 1.90611141D+00, 2.99618933D+00, 4.01298002D+00, Li2 - 3 4.61968605D+00, 5.16082594D+00, 5.61223511D+00, 6.03034581D+00, Li2 - 4 6.72620354D+00, 7.28173247D+00, 7.70827492D+00, 8.06161383D+00, Li2 - 5 8.69296894D+00, 8.86846813D+00, 9.01149068D+00, 9.12273414D+00, Li2 - 6 9.20044650D+00, 9.26006875D+00, 9.29340461D+00, 9.31363670D+00, Li2 - 7 9.32507269D+00, 9.34116988D+00, 9.37352680D+00, 9.42582867D+00, Li2 - 8 9.52211504D+00, 9.60014748D+00, 9.70694077D+00, 9.83785339D+00, Li2 - 9 9.99417703D+00, 1.02176777D+01, 1.04779065D+01, 1.08861238D+01, Li2 - A 1.13502725D+01, 1.17701857D+01, 1.21472329D+01, 1.24658522D+01, Li2 - B 1.29095593D+01, 1.32568939D+01, 1.36354253D+01, 1.39611362D+01, Li2 - C 1.43448899D+01, 1.46147291D+01, 1.48597746D+01, 1.50909072D+01, Li2 - D 1.55584395D+01, 1.58219620D+01, 1.59208327D+01, 1.59835107D+01, Li2 - E 7*0.0D+00/ Li2 - DATA TK_B2/ 40422 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, B2 - 2 1.054024794544, 1.138649841531, 1.238250050463, 1.353299989563, B2 - 3 1.429774810894, 1.508150179596, 1.659424818882, 1.821125218726, B2 - 4 1.983700102856, 2.100925232591, 2.227549934610, 2.340525072123, B2 - 5 2.452075237143, 2.579550002765, 2.834875043707, 3.043524780765, B2 - 6 3.293024657215, 3.520150432115, 3.639725269519, 3.749475077131, B2 - 7 3.835999879202, 3.921774788150, 3.999250125957, 4.074249925955, B2 - 8 4.115399860213, 4.158150159392, 4.199324920995, 4.239649849236, B2 - 9 4.279649797653, 4.318349979583, 4.386449979230, 4.462799692072, B2 - A 4.539050135925, 4.625549895042, 4.713149764462, 4.897125097070, B2 - B 5.010975061585, 5.132674719737, 5.260175212408, 5.390375269538, B2 - C 5.669675001731, 5.894625366800, 6.000000000000, 12*0.0D+00/ B2 - DATA K_B2/ 40422 - 1 -5.87280360D-05, 5.89598089D-02, 1.48342916D-01, 3.74583037D-01, B2 - 2 9.27569486D-01, 2.20180419D+00, 3.46361446D+00, 4.65884890D+00, B2 - 3 5.32545105D+00, 5.92055418D+00, 6.86496260D+00, 7.64844121D+00, B2 - 4 8.26950072D+00, 8.64274067D+00, 8.99417519D+00, 9.27274407D+00, B2 - 5 9.52187900D+00, 9.77924345D+00, 1.02125541D+01, 1.04897735D+01, B2 - 6 1.07456418D+01, 1.09231786D+01, 1.09986434D+01, 1.10570759D+01, B2 - 7 1.10968812D+01, 1.11356186D+01, 1.11813282D+01, 1.12591494D+01, B2 - 8 1.13300321D+01, 1.14352653D+01, 1.15728219D+01, 1.17428559D+01, B2 - 9 1.19417173D+01, 1.21552371D+01, 1.25560720D+01, 1.30047011D+01, B2 - A 1.34230267D+01, 1.38478479D+01, 1.42237807D+01, 1.48656282D+01, B2 - B 1.51883149D+01, 1.54899875D+01, 1.57716356D+01, 1.60335183D+01, B2 - C 1.65404833D+01, 1.69192964D+01, 1.70924834D+01, 12*0.0D+00/ B2 - DATA TK_C2/ 40422 - 1 1.000000000000, 1.003500068803, 1.008975204486, 1.022975034992, C2 - 2 1.058749924759, 1.150500109400, 1.260725101543, 1.387974810374, C2 - 3 1.477474949136, 1.566400075365, 1.751725042524, 1.932874893883, C2 - 4 2.013174947013, 2.089475028307, 2.185775268665, 2.286725215931, C2 - 5 2.393375111349, 2.481274795711, 2.580349997879, 2.669875055394, C2 - 6 2.786100083517, 2.907800204917, 3.093599979220, 3.261399992803, C2 - 7 3.383649945896, 3.499475078433, 3.720275205817, 3.818624913890, C2 - 8 3.928199935206, 3.998700218325, 4.071550037630, 4.137424820098, C2 - 9 4.199674860797, 4.248225320730, 4.293799806823, 4.337349648845, C2 - A 4.380475042522, 4.422374674151, 4.462374648659, 4.534499924529, C2 - B 4.614999774041, 4.696525012752, 4.773574846023, 4.849600293321, C2 - C 5.031675099912, 5.244574953335, 5.494974875247, 5.648224904051, C2 - D 5.814149728540, 5.925900036386, 5.971175065689, 6.000000000000, C2 - E 7*0.0D+00/ C2 - DATA K_C2/ 40422 - 1 5.11390067D-05, 6.56601668D-02, 1.67446344D-01, 4.23150476D-01, C2 - 2 1.04799307D+00, 2.48167303D+00, 3.93317085D+00, 5.31339009D+00, C2 - 3 6.12840356D+00, 6.83090594D+00, 8.01382817D+00, 8.88873118D+00, C2 - 4 9.20948080D+00, 9.48291470D+00, 9.78798526D+00, 1.00599683D+01, C2 - 5 1.02918398D+01, 1.04419257D+01, 1.05758963D+01, 1.06758810D+01, C2 - 6 1.07899846D+01, 1.09002923D+01, 1.10572574D+01, 1.11848079D+01, C2 - 7 1.12663016D+01, 1.13337380D+01, 1.14425561D+01, 1.14865775D+01, C2 - 8 1.15330235D+01, 1.15607741D+01, 1.15886350D+01, 1.16185401D+01, C2 - 9 1.16633676D+01, 1.17226670D+01, 1.18091436D+01, 1.19268504D+01, C2 - A 1.20789842D+01, 1.22569482D+01, 1.24477037D+01, 1.28188563D+01, C2 - B 1.32372446D+01, 1.36374696D+01, 1.39840995D+01, 1.42948704D+01, C2 - C 1.49277854D+01, 1.55166650D+01, 1.60750250D+01, 1.63718233D+01, C2 - D 1.66690432D+01, 1.68594352D+01, 1.69348870D+01, 1.69824948D+01, C2 - E 7*0.0D+00/ C2 - DATA TK_N2/ 40422 - 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021525001543, N2 - 2 1.055024817960, 1.141074896378, 1.244749872337, 1.360825151606, N2 - 3 1.437850018134, 1.515149856050, 1.662924928770, 1.828074862105, N2 - 4 1.993749864000, 2.103924723524, 2.216699864813, 2.331300209482, N2 - 5 2.452650301873, 2.565599713852, 2.677599790550, 2.795524977496, N2 - 6 2.893850216045, 3.121925295852, 3.264100149857, 3.401299907196, N2 - 7 3.503224727498, 3.610124682919, 3.707500440888, 3.828150230956, N2 - 8 3.901374908766, 3.985849839051, 4.054350165515, 4.133599939964, N2 - 9 4.200649944873, 4.239974796912, 4.277000054082, 4.366350058727, N2 - A 4.405899924854, 4.445549801487, 4.487875135593, 4.555525214586, N2 - B 4.614224908121, 4.655699877589, 4.697500215403, 4.782850196563, N2 - C 4.870450000558, 4.956175191381, 5.149824633289, 5.340375080092, N2 - D 5.539799986468, 5.829225056323, 5.932124953613, 6.000000000000, N2 - E 7*0.0D+00/ N2 - DATA K_N2/ 40422 - 1 -2.08194379D-04, 6.69156843D-02, 1.68943455D-01, 4.25985569D-01, N2 - 2 1.05168413D+00, 2.47048426D+00, 3.87581687D+00, 5.13707623D+00, N2 - 3 5.82924758D+00, 6.42968807D+00, 7.36862336D+00, 8.17611709D+00, N2 - 4 8.80831224D+00, 9.15866219D+00, 9.47439608D+00, 9.76092822D+00, N2 - 5 1.00354661D+01, 1.02705377D+01, 1.04884397D+01, 1.07042126D+01, N2 - 6 1.08739185D+01, 1.12277157D+01, 1.14166360D+01, 1.15756665D+01, N2 - 7 1.16803812D+01, 1.17807180D+01, 1.18686260D+01, 1.19854737D+01, N2 - 8 1.20680243D+01, 1.21779572D+01, 1.22758075D+01, 1.23866421D+01, N2 - 9 1.24641232D+01, 1.24995713D+01, 1.25285794D+01, 1.26193416D+01, N2 - A 1.26905547D+01, 1.27902145D+01, 1.29274000D+01, 1.31965037D+01, N2 - B 1.34555845D+01, 1.36415507D+01, 1.38260468D+01, 1.41831176D+01, N2 - C 1.45151056D+01, 1.48060763D+01, 1.53608607D+01, 1.58078681D+01, N2 - D 1.62105584D+01, 1.67272183D+01, 1.68992470D+01, 1.70104897D+01, N2 - E 7*0.0D+00/ N2 - DATA TK_O2/ 40422 - 1 1.000000000000, 1.003350064949, 1.008475200121, 1.021650003757, O2 - 2 1.055324827549, 1.142074914599, 1.244849875204, 1.360225141294, O2 - 3 1.445750198491, 1.533549828117, 1.619724884734, 1.712000098204, O2 - 4 1.790424982363, 1.877500048586, 1.960425063588, 2.043849837703, O2 - 5 2.167099617620, 2.286000063462, 2.544424942151, 2.967049807646, O2 - 6 3.227324996033, 3.426150009054, 3.590650050801, 3.744100038241, O2 - 7 3.849350234049, 3.965500074298, 4.054400176489, 4.102524960360, O2 - 8 4.149449715174, 4.192600085451, 4.233449921264, 4.275899817823, O2 - 9 4.315799747843, 4.352150034536, 4.391625077471, 4.430425236180, O2 - A 4.467874824365, 4.541599689786, 4.607375064381, 4.680350246965, O2 - B 4.751524752387, 4.829000097420, 4.908775044739, 5.060825286040, O2 - C 5.169199895478, 5.286600193003, 5.402500151897, 5.521300231464, O2 - D 5.711799742126, 5.866700127811, 5.948800013936, 6.000000000000, O2 - E 7*0.0D+00/ O2 - DATA K_O2/ 40422 - 1 3.32626851D-05, 6.50438266D-02, 1.63602180D-01, 4.12105605D-01, O2 - 2 1.01670515D+00, 2.39119289D+00, 3.73137247D+00, 4.94079303D+00, O2 - 3 5.67797241D+00, 6.32214032D+00, 6.86423280D+00, 7.36558121D+00, O2 - 4 7.74074510D+00, 8.11463863D+00, 8.43820041D+00, 8.73864123D+00, O2 - 5 9.14598861D+00, 9.50463992D+00, 1.01859620D+01, 1.10435395D+01, O2 - 6 1.14164868D+01, 1.16299214D+01, 1.17628722D+01, 1.18547511D+01, O2 - 7 1.19028380D+01, 1.19406499D+01, 1.19552589D+01, 1.19577285D+01, O2 - 8 1.19578060D+01, 1.19582550D+01, 1.19626944D+01, 1.19773968D+01, O2 - 9 1.20083571D+01, 1.20588590D+01, 1.21460683D+01, 1.22703136D+01, O2 - A 1.24270139D+01, 1.28192387D+01, 1.32170674D+01, 1.36586682D+01, O2 - B 1.40605975D+01, 1.44532777D+01, 1.48081080D+01, 1.53658871D+01, O2 - C 1.56908546D+01, 1.59948955D+01, 1.62599181D+01, 1.65058957D+01, O2 - D 1.68640482D+01, 1.71338804D+01, 1.72716800D+01, 1.73562085D+01, O2 - E 7*0.0D+00/ O2 - DATA TK_F2/ 40422 - 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021349998443, F2 - 2 1.054549806722, 1.139824872219, 1.242799816429, 1.358725115268, F2 - 3 1.435199938600, 1.511175039670, 1.654050177822, 1.815125065588, F2 - 4 1.987625154283, 2.126149794608, 2.275849808036, 2.408400116039, F2 - 5 2.530149747524, 2.692100031637, 2.842699773059, 2.989049923748, F2 - 6 3.163500205155, 3.277250097704, 3.396975112882, 3.506199921256, F2 - 7 3.620475001212, 3.724675312130, 3.914575035465, 4.045499987383, F2 - 8 4.148549861130, 4.223500053362, 4.295000068424, 4.331450243876, F2 - 9 4.365799936264, 4.433125014210, 4.470875129053, 4.511599960699, F2 - A 4.559700346251, 4.614849799992, 4.677749823692, 4.721125077554, F2 - B 4.763149938383, 4.844075068708, 5.121075123482, 5.313124889047, F2 - C 5.522600009040, 5.664575026039, 5.828950099192, 5.931725018705, F2 - D 5.973400030949, 6.000000000000, 9*0.0D+00/ F2 - DATA K_F2/ 40422 - 1 -2.75304697D-05, 6.54073915D-02, 1.64649641D-01, 4.15276188D-01, F2 - 2 1.02488344D+00, 2.40905136D+00, 3.78581795D+00, 5.02985421D+00, F2 - 3 5.70931178D+00, 6.29400119D+00, 7.19859229D+00, 7.98933325D+00, F2 - 4 8.64991113D+00, 9.08658117D+00, 9.49889136D+00, 9.83047595D+00, F2 - 5 1.01131089D+01, 1.04544632D+01, 1.07311842D+01, 1.09603600D+01, F2 - 6 1.11850510D+01, 1.13057205D+01, 1.14113191D+01, 1.14862642D+01, F2 - 7 1.15400894D+01, 1.15695307D+01, 1.16030578D+01, 1.16363340D+01, F2 - 8 1.16787211D+01, 1.17210230D+01, 1.17738741D+01, 1.18088362D+01, F2 - 9 1.18503887D+01, 1.19735186D+01, 1.20787615D+01, 1.22286307D+01, F2 - A 1.24522144D+01, 1.27524499D+01, 1.31164075D+01, 1.33638971D+01, F2 - B 1.35941328D+01, 1.40031723D+01, 1.50862624D+01, 1.56375292D+01, F2 - C 1.61306564D+01, 1.64234321D+01, 1.67346799D+01, 1.69183534D+01, F2 - D 1.69909615D+01, 1.70368122D+01, 9*0.0D+00/ F2 - DATA TK_Na2/ 40422 - 1 1.000000000000, 1.003000055957, 1.007250183183, 1.018449950655, Na2 - 2 1.047150114489, 1.121024912165, 1.207399978486, 1.307024881268, Na2 - 3 1.376975049071, 1.449299930184, 1.587650093635, 1.728474992303, Na2 - 4 1.872274926045, 2.023474864677, 2.190274648445, 2.349825350482, Na2 - 5 2.508849990790, 2.689399685134, 2.859174788708, 3.002599603046, Na2 - 6 3.119050030405, 3.216499891021, 3.314974587663, 3.409499920036, Na2 - 7 3.516350109861, 3.597874925599, 3.674975183429, 3.709625096213, Na2 - 8 3.742825264747, 3.781224999786, 3.813099905495, 3.841074963500, Na2 - 9 3.868100215034, 3.895575363684, 3.922949755467, 3.959625110744, Na2 - A 4.009850206086, 4.041999615490, 4.079575004273, 4.117975210536, Na2 - B 4.157325231695, 4.234724704067, 4.334700096987, 4.437874947947, Na2 - C 4.538575212977, 4.633549908524, 4.977300005040, 5.089975152627, Na2 - D 5.211149847035, 5.337424643753, 5.475725268422, 5.658925027355, Na2 - E 5.867700269258, 5.948575050869, 5.979824565148, 6.000000000000, Na2 - F 3*0.0D+00/ Na2 - DATA K_Na2/ 40422 - 1 -1.19536922D-05, 5.09854916D-02, 1.22679271D-01, 3.08580074D-01, Na2 - 2 7.65570505D-01, 1.82415377D+00, 2.87555791D+00, 3.88372891D+00, Na2 - 3 4.48407542D+00, 5.02734085D+00, 5.88842709D+00, 6.57773416D+00, Na2 - 4 7.13386952D+00, 7.59371021D+00, 7.98596095D+00, 8.27522256D+00, Na2 - 5 8.50111323D+00, 8.70185222D+00, 8.84997425D+00, 8.94931384D+00, Na2 - 6 9.01146714D+00, 9.04804118D+00, 9.06923883D+00, 9.07696551D+00, Na2 - 7 9.07930176D+00, 9.08436865D+00, 9.09961106D+00, 9.11361883D+00, Na2 - 8 9.13496979D+00, 9.17558232D+00, 9.22933413D+00, 9.29751852D+00, Na2 - 9 9.38656813D+00, 9.50333865D+00, 9.64643361D+00, 9.87557792D+00, Na2 - A 1.02385504D+01, 1.04860420D+01, 1.07778872D+01, 1.10704924D+01, Na2 - B 1.13586008D+01, 1.18806268D+01, 1.24640454D+01, 1.29712821D+01, Na2 - C 1.33913440D+01, 1.37340542D+01, 1.47050549D+01, 1.49823737D+01, Na2 - D 1.52823248D+01, 1.56017467D+01, 1.59538463D+01, 1.64049472D+01, Na2 - E 1.68783229D+01, 1.70489264D+01, 1.71130450D+01, 1.71539313D+01, Na2 - F 3*0.0D+00/ Na2 - DATA TK_Mg2/ 40422 - 1 1.000000000000, 1.006450156217, 1.016424906315, 1.042000006898, Mg2 - 2 1.107525061717, 1.181224858249, 1.275225088499, 1.381475146844, Mg2 - 3 1.494649884539, 1.604200001412, 1.721274821771, 1.866124809896, Mg2 - 4 2.054200128494, 2.265050337800, 2.441674932577, 2.542399563221, Mg2 - 5 2.640825205657, 2.792649574541, 2.942425096265, 3.091874848805, Mg2 - 6 3.267900007750, 3.418799831222, 3.559025203706, 3.621850295319, Mg2 - 7 3.681125107154, 3.752124639063, 3.822950142748, 3.861199920326, Mg2 - 8 3.898674834958, 3.969925254081, 4.010925083311, 4.052824830796, Mg2 - 9 4.081650277522, 4.108574887217, 4.166424728197, 4.200674950257, Mg2 - A 4.234749699808, 4.282700246409, 4.328875109998, 4.415649861256, Mg2 - B 4.513324987041, 4.630550032966, 4.758799973690, 4.905999937971, Mg2 - C 5.049525100676, 5.179450190378, 5.316749944067, 5.447975156494, Mg2 - D 5.579425033087, 5.831850316431, 5.934575320987, 6.000000000000, Mg2 - E 7*0.0D+00/ Mg2 - DATA K_Mg2/ 40422 - 1 -1.24230843D-06, 9.74402745D-02, 2.45576984D-01, 6.11672466D-01, Mg2 - 2 1.46601268D+00, 2.29950785D+00, 3.19700988D+00, 4.02684031D+00, Mg2 - 3 4.73653899D+00, 5.28592873D+00, 5.75304157D+00, 6.19444207D+00, Mg2 - 4 6.59344817D+00, 6.87981422D+00, 7.05426929D+00, 7.14699309D+00, Mg2 - 5 7.24081291D+00, 7.40067780D+00, 7.58168265D+00, 7.78445501D+00, Mg2 - 6 8.04358400D+00, 8.27447096D+00, 8.49180281D+00, 8.59121693D+00, Mg2 - 7 8.68869925D+00, 8.81538726D+00, 8.96220860D+00, 9.05568091D+00, Mg2 - 8 9.16200411D+00, 9.42673644D+00, 9.63267701D+00, 9.89314669D+00, Mg2 - 9 1.01014171D+01, 1.03143738D+01, 1.08125797D+01, 1.11194130D+01, Mg2 - A 1.14238375D+01, 1.18405737D+01, 1.22215008D+01, 1.28720384D+01, Mg2 - B 1.35024523D+01, 1.41354571D+01, 1.47053848D+01, 1.52416554D+01, Mg2 - C 1.56769405D+01, 1.60181040D+01, 1.63404762D+01, 1.66230546D+01, Mg2 - D 1.68883951D+01, 1.73628176D+01, 1.75456621D+01, 1.76595808D+01, Mg2 - E 7*0.0D+00/ Mg2 - DATA TK_Al2/ 40422 - 1 1.000000000000, 1.003150059811, 1.007850194665, 1.019999974527, Al2 - 2 1.051124988521, 1.130400129394, 1.231775065445, 1.346674831667, Al2 - 3 1.441000071757, 1.532524804454, 1.617424840008, 1.698425085937, Al2 - 4 1.808724926556, 1.916424987662, 2.149574691467, 2.314124725132, Al2 - 5 2.471550014585, 2.698025148278, 2.891525099871, 3.084925067575, Al2 - 6 3.171049904302, 3.253824859412, 3.351700104448, 3.449399895564, Al2 - 7 3.550650089429, 3.654999730582, 3.748275282728, 3.842224769828, Al2 - 8 3.912950316113, 3.991150025182, 4.022475062286, 4.054600220387, Al2 - 9 4.089350023862, 4.121750246054, 4.214400041029, 4.263399995483, Al2 - A 4.314924585617, 4.389775307907, 4.461624775435, 4.557024953535, Al2 - B 4.653375015871, 4.861349952757, 4.996650229328, 5.147525045055, Al2 - C 5.295924929865, 5.446900105643, 5.666274737077, 5.834850051023, Al2 - D 5.937125056680, 6.000000000000, 9*0.0D+00/ Al2 - DATA K_Al2/ 40422 - 1 1.70085395D-05, 5.17515379D-02, 1.28306147D-01, 3.22758136D-01, Al2 - 2 7.99037442D-01, 1.88265851D+00, 3.03770568D+00, 4.09782512D+00, Al2 - 3 4.81466431D+00, 5.40979150D+00, 5.89558983D+00, 6.31553622D+00, Al2 - 4 6.83815897D+00, 7.30585327D+00, 8.18283650D+00, 8.68233935D+00, Al2 - 5 9.06929431D+00, 9.49314725D+00, 9.75982447D+00, 9.96288111D+00, Al2 - 6 1.00368369D+01, 1.00985009D+01, 1.01573978D+01, 1.01974079D+01, Al2 - 7 1.02173884D+01, 1.02203413D+01, 1.02182204D+01, 1.02277569D+01, Al2 - 8 1.02616630D+01, 1.03606045D+01, 1.04284051D+01, 1.05186195D+01, Al2 - 9 1.06409337D+01, 1.07772395D+01, 1.12572699D+01, 1.15408494D+01, Al2 - A 1.18432767D+01, 1.22716956D+01, 1.26584182D+01, 1.31267601D+01, Al2 - B 1.35476854D+01, 1.43026127D+01, 1.47048653D+01, 1.50932964D+01, Al2 - C 1.54296589D+01, 1.57383834D+01, 1.61460064D+01, 1.64373230D+01, Al2 - D 1.66077426D+01, 1.67106857D+01, 9*0.0D+00/ Al2 - DATA TK_Si2/ 40422 - 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019949973757, Si2 - 2 1.050950017712, 1.130750136114, 1.236625157798, 1.339125137049, Si2 - 3 1.436249973092, 1.534799856974, 1.637649824688, 1.744474882397, Si2 - 4 1.891949909948, 2.015875195219, 2.290249905838, 2.403524970503, Si2 - 5 2.521550192427, 2.762324828195, 2.904949745130, 3.109449751507, Si2 - 6 3.343875041914, 3.452175256843, 3.564674621600, 3.669674994007, Si2 - 7 3.786925265763, 3.861800048252, 3.903949908235, 3.948775013545, Si2 - 8 3.983599880554, 4.017025017013, 4.093724983579, 4.121600213925, Si2 - 9 4.150149656911, 4.181650027276, 4.210924886046, 4.293974844973, Si2 - A 4.338749879332, 4.385775091629, 4.461199847275, 4.534099996223, Si2 - B 4.612025103128, 4.687425025045, 4.904224861275, 5.041524718886, Si2 - C 5.177649784867, 5.313574813190, 5.452575340326, 5.668849823549, Si2 - D 5.842249758177, 5.939749622505, 6.000000000000, 8*0.0D+00/ Si2 - DATA K_Si2/ 40422 - 1 -1.84727289D-05, 4.80334299D-02, 1.18767277D-01, 2.99060737D-01, Si2 - 2 7.40050670D-01, 1.75510703D+00, 2.87708178D+00, 3.77351031D+00, Si2 - 3 4.49705342D+00, 5.14380381D+00, 5.75409681D+00, 6.33719642D+00, Si2 - 4 7.07599920D+00, 7.64617537D+00, 8.73923359D+00, 9.11264033D+00, Si2 - 5 9.45059459D+00, 9.99156318D+00, 1.02337527D+01, 1.05058017D+01, Si2 - 6 1.07459601D+01, 1.08441029D+01, 1.09427073D+01, 1.10312548D+01, Si2 - 7 1.11197403D+01, 1.11657569D+01, 1.11880329D+01, 1.12110841D+01, Si2 - 8 1.12314718D+01, 1.12568071D+01, 1.13629772D+01, 1.14282144D+01, Si2 - 9 1.15142468D+01, 1.16330640D+01, 1.17651361D+01, 1.22254781D+01, Si2 - A 1.25017013D+01, 1.27949555D+01, 1.32499423D+01, 1.36572441D+01, Si2 - B 1.40521666D+01, 1.43959050D+01, 1.52089215D+01, 1.56210676D+01, Si2 - C 1.59741000D+01, 1.62858452D+01, 1.65739243D+01, 1.69799817D+01, Si2 - D 1.72811507D+01, 1.74440951D+01, 1.75430295D+01, 8*0.0D+00/ Si2 - DATA TK_P2/ 40422 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021124994457, P2 - 2 1.053974793384, 1.138449836308, 1.238974926691, 1.352149965314, P2 - 3 1.429624807780, 1.507875172505, 1.580249921682, 1.658799804729, P2 - 4 1.738650004221, 1.824249957372, 1.992074822467, 2.111499983441, P2 - 5 2.237900116316, 2.360049656362, 2.473024973450, 2.640325287280, P2 - 6 2.783175154106, 3.094850237404, 3.303625012611, 3.409124987719, P2 - 7 3.528075062004, 3.623500252762, 3.688274878783, 3.748025325561, P2 - 8 3.874450081254, 3.946575014898, 4.026775002229, 4.098825137837, P2 - 9 4.174550097804, 4.209575112953, 4.245750068769, 4.282575268305, P2 - A 4.316449889925, 4.399149752829, 4.470125258869, 4.549800160396, P2 - B 4.625049972619, 4.712924715917, 4.802974876056, 4.986024862313, P2 - C 5.103524780689, 5.230724695605, 5.354799566798, 5.481824921646, P2 - D 5.686875110848, 5.851850071635, 5.943349967529, 6.000000000000, P2 - E 7*0.0D+00/ P2 - DATA K_P2/ 40422 - 1 3.78754976D-07, 6.38417012D-02, 1.60449094D-01, 4.04076178D-01, P2 - 2 9.97609411D-01, 2.34870993D+00, 3.67777891D+00, 4.88538762D+00, P2 - 3 5.57119221D+00, 6.16944792D+00, 6.65189468D+00, 7.11084930D+00, P2 - 4 7.51960236D+00, 7.90410848D+00, 8.53260244D+00, 8.90366986D+00, P2 - 5 9.24581643D+00, 9.53748081D+00, 9.77827534D+00, 1.00883503D+01, P2 - 6 1.03122235D+01, 1.06904317D+01, 1.08804041D+01, 1.09649228D+01, P2 - 7 1.10603844D+01, 1.11450635D+01, 1.12088147D+01, 1.12708537D+01, P2 - 8 1.13936720D+01, 1.14424617D+01, 1.14716667D+01, 1.14889486D+01, P2 - 9 1.15357077D+01, 1.15820208D+01, 1.16534393D+01, 1.17535031D+01, P2 - A 1.18694887D+01, 1.22277013D+01, 1.25790236D+01, 1.29756923D+01, P2 - B 1.33297374D+01, 1.37071741D+01, 1.40529230D+01, 1.46459347D+01, P2 - C 1.49657799D+01, 1.52725768D+01, 1.55419137D+01, 1.57949198D+01, P2 - D 1.61696769D+01, 1.64511955D+01, 1.66021699D+01, 1.66942310D+01, P2 - E 7*0.0D+00/ P2 - DATA TK_S2/ 40422 - 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020599985156, S2 - 2 1.052624762068, 1.134975233961, 1.233150094532, 1.344674830911, S2 - 3 1.419925078071, 1.495199897350, 1.638424837036, 1.795550082201, S2 - 4 1.959025020674, 2.070324752875, 2.177074844008, 2.272799982740, S2 - 5 2.363699989788, 2.516850040846, 2.681550046376, 2.891500103967, S2 - 6 3.118275160267, 3.312849963484, 3.465600040711, 3.601950063454, S2 - 7 3.746400179161, 3.871950296371, 3.959400149148, 4.042974630133, S2 - 8 4.122025304956, 4.199474895196, 4.239124933759, 4.280799912191, S2 - 9 4.321800070050, 4.361349938855, 4.442350069748, 4.514000132424, S2 - A 4.592974844105, 4.669875059075, 4.744524958365, 4.816374888217, S2 - B 5.011349999844, 5.113250064839, 5.218574969204, 5.339600061039, S2 - C 5.463399824901, 5.622525419958, 5.802149827819, 5.921499829717, S2 - D 5.969450151519, 6.000000000000, 9*0.0D+00/ S2 - DATA K_S2/ 40422 - 1 6.38358333D-05, 6.09142843D-02, 1.51639560D-01, 3.81670563D-01, S2 - 2 9.42933463D-01, 2.22484285D+00, 3.49463293D+00, 4.66419139D+00, S2 - 3 5.32167392D+00, 5.89268700D+00, 6.78750964D+00, 7.55162636D+00, S2 - 4 8.17799566D+00, 8.53615794D+00, 8.84433749D+00, 9.10042267D+00, S2 - 5 9.33094067D+00, 9.69614283D+00, 1.00528372D+01, 1.04404770D+01, S2 - 6 1.07710248D+01, 1.09925713D+01, 1.11383148D+01, 1.12575350D+01, S2 - 7 1.13795478D+01, 1.14798799D+01, 1.15407811D+01, 1.15887114D+01, S2 - 8 1.16315033D+01, 1.16970606D+01, 1.17548828D+01, 1.18438393D+01, S2 - 9 1.19650668D+01, 1.21144170D+01, 1.24991209D+01, 1.28841076D+01, S2 - A 1.33083926D+01, 1.36959395D+01, 1.40394770D+01, 1.43395001D+01, S2 - B 1.50257199D+01, 1.53265912D+01, 1.56065700D+01, 1.58972474D+01, S2 - C 1.61674485D+01, 1.64841825D+01, 1.68121902D+01, 1.70180523D+01, S2 - D 1.70987262D+01, 1.71496100D+01, 9*0.0D+00/ S2 - DATA TK_Cl2/ 40422 - 1 1.000000000000, 1.003325064307, 1.008375199248, 1.021399999329, Cl2 - 2 1.054699810202, 1.140199880434, 1.242799816429, 1.358450110489, Cl2 - 3 1.433699904374, 1.509275208607, 1.651825126493, 1.808074918175, Cl2 - 4 1.970774815903, 2.097924940922, 2.215900001848, 2.524874644040, Cl2 - 5 2.644800424827, 2.770175445661, 3.023849823597, 3.224875367076, Cl2 - 6 3.355824715652, 3.421324868690, 3.483699882011, 3.619999899611, Cl2 - 7 3.678975073808, 3.737950099543, 3.866950199703, 3.929000107706, Cl2 - 8 3.993000230320, 4.057174935362, 4.123875174874, 4.182424897733, Cl2 - 9 4.238450042431, 4.274424722704, 4.310150379377, 4.343549967559, Cl2 - A 4.376649722414, 4.417099621860, 4.459275171441, 4.492075212998, Cl2 - B 4.525149664505, 4.565449682232, 4.603224834899, 4.676374966655, Cl2 - C 4.749775039458, 4.822025138116, 5.016100148617, 5.124825022412, Cl2 - D 5.240174793139, 5.357500067096, 5.485974871398, 5.630899954685, Cl2 - E 5.801824883034, 5.921624808286, 5.969475156777, 6.000000000000, Cl2 - F 3*0.0D+00/ Cl2 - DATA K_Cl2/ 40422 - 1 1.96536996D-05, 6.47783719D-02, 1.62255281D-01, 4.08897847D-01, Cl2 - 2 1.00943469D+00, 2.37233827D+00, 3.72017982D+00, 4.94109439D+00, Cl2 - 3 5.60009868D+00, 6.17452397D+00, 7.06704913D+00, 7.82926824D+00, Cl2 - 4 8.45409343D+00, 8.85684717D+00, 9.18001056D+00, 9.85630458D+00, Cl2 - 5 1.00706186D+01, 1.02750182D+01, 1.06367054D+01, 1.08739436D+01, Cl2 - 6 1.10043673D+01, 1.10614401D+01, 1.11081967D+01, 1.11580414D+01, Cl2 - 7 1.11427635D+01, 1.11017096D+01, 1.09541247D+01, 1.08773125D+01, Cl2 - 8 1.08060625D+01, 1.07478954D+01, 1.07068257D+01, 1.06961289D+01, Cl2 - 9 1.07256647D+01, 1.07778889D+01, 1.08653222D+01, 1.09844967D+01, Cl2 - A 1.11392369D+01, 1.13720369D+01, 1.16518086D+01, 1.18842055D+01, Cl2 - B 1.21234136D+01, 1.24133078D+01, 1.26777617D+01, 1.31585780D+01, Cl2 - C 1.35933739D+01, 1.39754918D+01, 1.48129291D+01, 1.51892478D+01, Cl2 - D 1.55358785D+01, 1.58460214D+01, 1.61487924D+01, 1.64563737D+01, Cl2 - E 1.67864654D+01, 1.70028762D+01, 1.70866890D+01, 1.71394860D+01, Cl2 - F 3*0.0D+00/ Cl2 - DATA TK_K2/ 40422 - 1 1.000000000000, 1.007200181497, 1.018299948344, 1.046775108126, K2 - 2 1.119899879426, 1.206474963003, 1.305949843189, 1.373149969244, K2 - 3 1.440625060817, 1.568225124173, 1.704524916299, 1.850774916907, K2 - 4 1.993624860865, 2.146550186181, 2.295499996751, 2.445899870240, K2 - 5 2.627524596362, 2.814374699941, 2.955550042544, 3.068699915787, K2 - 6 3.168574763785, 3.260375159461, 3.352649943920, 3.443749908072, K2 - 7 3.531174983946, 3.607325038594, 3.674800144613, 3.742275272287, K2 - 8 3.774474703452, 3.808575107631, 3.841024971920, 3.872525405936, K2 - 9 3.922199713204, 3.970325215337, 4.005724982731, 4.041249749114, K2 - A 4.085774915417, 4.127549595413, 4.207000352987, 4.289075100649, K2 - B 4.382074774283, 4.481774934866, 4.606774930214, 4.732375061725, K2 - C 4.841724871947, 4.949174949806, 5.050025200716, 5.328600159765, K2 - D 5.443649903871, 5.572050123547, 5.845375211784, 5.939424676246, K2 - E 5.976150188536, 6.000000000000, 5*0.0D+00/ K2 - DATA K_K2/ 40422 - 1 -7.03590803D-06, 1.20377519D-01, 3.02442683D-01, 7.50668317D-01, K2 - 2 1.78767381D+00, 2.83136711D+00, 3.82811171D+00, 4.40020139D+00, K2 - 3 4.90546686D+00, 5.70296940D+00, 6.37128015D+00, 6.92604431D+00, K2 - 4 7.34403417D+00, 7.68964292D+00, 7.95098897D+00, 8.15937850D+00, K2 - 5 8.35685187D+00, 8.51415442D+00, 8.60734607D+00, 8.66612347D+00, K2 - 6 8.70461092D+00, 8.72744848D+00, 8.73974660D+00, 8.74824142D+00, K2 - 7 8.76389152D+00, 8.79466046D+00, 8.84856071D+00, 8.95113575D+00, K2 - 8 9.02795538D+00, 9.13578779D+00, 9.26706308D+00, 9.42179808D+00, K2 - 9 9.71368025D+00, 1.00348612D+01, 1.02823532D+01, 1.05318715D+01, K2 - A 1.08380451D+01, 1.11132031D+01, 1.15952685D+01, 1.20343275D+01, K2 - B 1.24663940D+01, 1.28655815D+01, 1.32944391D+01, 1.36696561D+01, K2 - C 1.39690547D+01, 1.42506145D+01, 1.45091609D+01, 1.51966402D+01, K2 - D 1.54626828D+01, 1.57439271D+01, 1.62900121D+01, 1.64639189D+01, K2 - E 1.65302346D+01, 1.65728613D+01, 5*0.0D+00/ K2 - DATA TK_Cu2/ 40422 - 1 1.000000000000, 1.003100058526, 1.007650192919, 1.019474966441, Cu2 - 2 1.049725170042, 1.127600053787, 1.219774836951, 1.324799857691, Cu2 - 3 1.398400053805, 1.473624868030, 1.545000098030, 1.620324895695, Cu2 - 4 1.766424902361, 1.912324914194, 2.071700047500, 2.245825054256, Cu2 - 5 2.433225031906, 2.622375388324, 2.759900211334, 2.902000053439, Cu2 - 6 3.132199761923, 3.285875039251, 3.359999634096, 3.427499778529, Cu2 - 7 3.615874959360, 3.713099761885, 3.803424961435, 3.863200081929, Cu2 - 8 3.928049902862, 3.990399863203, 4.045275025611, 4.088499839270, Cu2 - 9 4.135850091998, 4.181150110851, 4.223024951426, 4.275799796345, Cu2 - A 4.326325086212, 4.406024952679, 4.487100115295, 4.582950370679, Cu2 - B 4.679525204270, 4.885500135922, 5.109599718430, 5.247150339776, Cu2 - C 5.382949792959, 5.613799974005, 5.799450073163, 5.924550090163, Cu2 - D 5.970450190031, 6.000000000000, 9*0.0D+00/ Cu2 - DATA K_Cu2/ 40422 - 1 2.12731844D-05, 5.63360925D-02, 1.38320869D-01, 3.47745187D-01, Cu2 - 2 8.60387604D-01, 2.04052213D+00, 3.21413218D+00, 4.31227438D+00, Cu2 - 3 4.95864234D+00, 5.53303678D+00, 6.00996448D+00, 6.45262513D+00, Cu2 - 4 7.16844785D+00, 7.73844453D+00, 8.23655081D+00, 8.66451667D+00, Cu2 - 5 9.01901320D+00, 9.29259297D+00, 9.45184379D+00, 9.58986480D+00, Cu2 - 6 9.77033931D+00, 9.86777177D+00, 9.91008085D+00, 9.94784347D+00, Cu2 - 7 1.00740688D+01, 1.01686797D+01, 1.02797524D+01, 1.03656988D+01, Cu2 - 8 1.04734282D+01, 1.06002508D+01, 1.07432799D+01, 1.08854726D+01, Cu2 - 9 1.10772481D+01, 1.12968702D+01, 1.15273965D+01, 1.18447605D+01, Cu2 - A 1.21632051D+01, 1.26663072D+01, 1.31534924D+01, 1.36798537D+01, Cu2 - B 1.41522445D+01, 1.49866421D+01, 1.56881315D+01, 1.60434140D+01, Cu2 - C 1.63544085D+01, 1.68203248D+01, 1.71574480D+01, 1.73723976D+01, Cu2 - D 1.74494178D+01, 1.74985561D+01, 9*0.0D+00/ Cu2 - DATA TK_As2/ 40422 - 1 1.000000000000, 1.003375065592, 1.008550200776, 1.021850007300, As2 - 2 1.055824843530, 1.143299942394, 1.247824942832, 1.365649795744, As2 - 3 1.449349921520, 1.534774856397, 1.614249909098, 1.696700225957, As2 - 4 1.856525042630, 2.019050260959, 2.157700255343, 2.292099603631, As2 - 5 2.641475099546, 2.914050110748, 3.207775399932, 3.296749786015, As2 - 6 3.384725164705, 3.559150229543, 3.623175311778, 3.687150063945, As2 - 7 3.815099607631, 3.893950241463, 3.973925153770, 4.052224806827, As2 - 8 4.119824900543, 4.178800051643, 4.233849853124, 4.288100268676, As2 - 9 4.339199971421, 4.391675068848, 4.458225347152, 4.516600072270, As2 - A 4.608949842855, 4.704899945184, 4.783025167947, 4.859849684144, As2 - B 5.034274979914, 5.242050214216, 5.484524740656, 5.809550336930, As2 - C 5.924300037494, 6.000000000000, 13*0.0D+00/ As2 - DATA K_As2/ 40422 - 1 2.48686085D-05, 6.65915672D-02, 1.67729175D-01, 4.22612703D-01, As2 - 2 1.04205382D+00, 2.44776573D+00, 3.82632216D+00, 5.06993617D+00, As2 - 3 5.79552858D+00, 6.42775325D+00, 6.93476576D+00, 7.39236752D+00, As2 - 4 8.12379399D+00, 8.71155367D+00, 9.12245499D+00, 9.45788306D+00, As2 - 5 1.01021166D+01, 1.04381740D+01, 1.07005682D+01, 1.07669823D+01, As2 - 6 1.08297443D+01, 1.09590717D+01, 1.10126311D+01, 1.10700876D+01, As2 - 7 1.11894238D+01, 1.12576424D+01, 1.13188694D+01, 1.13759889D+01, As2 - 8 1.14341499D+01, 1.15037640D+01, 1.15949360D+01, 1.17164176D+01, As2 - 9 1.18611953D+01, 1.20370643D+01, 1.22883082D+01, 1.25220325D+01, As2 - A 1.28929985D+01, 1.32586752D+01, 1.35340411D+01, 1.37841657D+01, As2 - B 1.42834295D+01, 1.47816736D+01, 1.52764258D+01, 1.58564424D+01, As2 - C 1.60478466D+01, 1.61715927D+01, 13*0.0D+00/ As2 - DATA TK_Se2/ 40422 - 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020849989585, Se2 - 2 1.053249776566, 1.136699946892, 1.235950141826, 1.347849867090, Se2 - 3 1.426374951254, 1.506450146727, 1.581674949906, 1.661124872387, Se2 - 4 1.817975146318, 1.981825055474, 2.087124677147, 2.189824616805, Se2 - 5 2.309550331654, 2.445699826712, 2.615199801691, 2.815524706528, Se2 - 6 2.978249838697, 3.070899883301, 3.158225137189, 3.318949866398, Se2 - 7 3.468124849162, 3.660750013078, 3.857800028514, 3.931849991384, Se2 - 8 4.007974798538, 4.078225220718, 4.143525134424, 4.193324970032, Se2 - 9 4.240599920589, 4.286000054952, 4.330775095288, 4.373725205502, Se2 - A 4.414849993336, 4.489399868596, 4.572450206852, 4.657150182103, Se2 - B 4.736124891065, 4.814974584827, 4.998650222115, 5.108524900399, Se2 - C 5.224625294791, 5.360574773907, 5.483699873725, 5.640075340344, Se2 - D 5.805700190981, 5.922824726743, 5.969975261950, 6.000000000000, Se2 - E 7*0.0D+00/ Se2 - DATA K_Se2/ 40422 - 1 1.99707354D-05, 6.18708209D-02, 1.54782905D-01, 3.89490523D-01, Se2 - 2 9.61679113D-01, 2.26858189D+00, 3.55704354D+00, 4.73304128D+00, Se2 - 3 5.41821671D+00, 6.02037747D+00, 6.51185522D+00, 6.96574612D+00, Se2 - 4 7.70634846D+00, 8.31577301D+00, 8.64096356D+00, 8.91621276D+00, Se2 - 5 9.18909072D+00, 9.44076916D+00, 9.67863390D+00, 9.88608270D+00, Se2 - 6 1.00315450D+01, 1.01153572D+01, 1.01972751D+01, 1.03542411D+01, Se2 - 7 1.05025311D+01, 1.06929635D+01, 1.08737659D+01, 1.09308553D+01, Se2 - 8 1.09824879D+01, 1.10303830D+01, 1.10896408D+01, 1.11583568D+01, Se2 - 9 1.12540683D+01, 1.13811640D+01, 1.15420004D+01, 1.17256709D+01, Se2 - A 1.19218020D+01, 1.23039482D+01, 1.27331472D+01, 1.31462784D+01, Se2 - B 1.34991022D+01, 1.38189611D+01, 1.44526285D+01, 1.47711087D+01, Se2 - C 1.50701569D+01, 1.53826254D+01, 1.56392350D+01, 1.59390848D+01, Se2 - D 1.62344207D+01, 1.64336430D+01, 1.65121336D+01, 1.65616797D+01, Se2 - E 7*0.0D+00/ Se2 - DATA TK_Sb2/ 40422 - 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020849989585, Sb2 - 2 1.053299777726, 1.136849921505, 1.236250148925, 1.348324877791, Sb2 - 3 1.427599765747, 1.508750195069, 1.584700041012, 1.665024962998, Sb2 - 4 1.739949788708, 1.820075194240, 1.979274988472, 2.110799840847, Sb2 - 5 2.249125144583, 2.401249875395, 2.561625149061, 2.697575225876, Sb2 - 6 2.836324810179, 3.104049690058, 3.210899880046, 3.321274969799, Sb2 - 7 3.527100072700, 3.604649594997, 3.682399891709, 3.840575047705, Sb2 - 8 3.920674982128, 4.003849856896, 4.063999748345, 4.132824774571, Sb2 - 9 4.181874989666, 4.238200082680, 4.309550310016, 4.359424746228, Sb2 - A 4.415224931424, 4.493900067978, 4.583775228243, 4.669099889455, Sb2 - B 4.753649834486, 4.946600045381, 5.064674636108, 5.202300320203, Sb2 - C 5.330375002502, 5.463874925982, 5.676124999240, 5.846600008624, Sb2 - D 5.941424882034, 6.000000000000, 9*0.0D+00/ Sb2 - DATA K_Sb2/ 40422 - 1 -2.71355984D-05, 6.41735660D-02, 1.60612938D-01, 4.04216482D-01, Sb2 - 2 9.98884746D-01, 2.35587028D+00, 3.69274231D+00, 4.91129339D+00, Sb2 - 3 5.62548341D+00, 6.25383299D+00, 6.76337331D+00, 7.23334925D+00, Sb2 - 4 7.61810082D+00, 7.98135901D+00, 8.58328428D+00, 8.98386997D+00, Sb2 - 5 9.32947400D+00, 9.63661370D+00, 9.89500298D+00, 1.00734238D+01, Sb2 - 6 1.02261842D+01, 1.04615635D+01, 1.05403384D+01, 1.06173727D+01, Sb2 - 7 1.07756053D+01, 1.08509219D+01, 1.09378666D+01, 1.11379006D+01, Sb2 - 8 1.12406463D+01, 1.13473307D+01, 1.14324517D+01, 1.15548029D+01, Sb2 - 9 1.16696445D+01, 1.18381266D+01, 1.21069925D+01, 1.23227308D+01, Sb2 - A 1.25784819D+01, 1.29436122D+01, 1.33434439D+01, 1.36939003D+01, Sb2 - B 1.40104919D+01, 1.46289723D+01, 1.49489062D+01, 1.52795597D+01, Sb2 - C 1.55561141D+01, 1.58207519D+01, 1.62071369D+01, 1.64972575D+01, Sb2 - D 1.66533872D+01, 1.67483970D+01, 9*0.0D+00/ Sb2 - DATA TK_Te2/ 40422 - 1 1.000000000000, 1.003225061738, 1.008100196847, 1.020649986042, Te2 - 2 1.052774765548, 1.135500149987, 1.233675101574, 1.344724822426, Te2 - 3 1.422450123611, 1.502225057925, 1.575999835006, 1.656474950577, Te2 - 4 1.733625107285, 1.813950037592, 1.972974870277, 2.209425148847, Te2 - 5 2.502699632982, 2.711949717622, 2.909274954342, 3.058275053410, Te2 - 6 3.192775063649, 3.347249909062, 3.493875085814, 3.640375267889, Te2 - 7 3.763800075280, 3.852299981776, 3.938549842429, 4.014675269200, Te2 - 8 4.084975051258, 4.145275408466, 4.197525230585, 4.249175159809, Te2 - 9 4.298424850387, 4.349025170097, 4.410950054713, 4.472224895384, Te2 - A 4.562924943370, 4.655149762083, 4.733799856628, 4.810525327923, Te2 - B 4.985999856890, 5.211124851613, 5.345500188722, 5.469600171425, Te2 - C 5.633624931787, 5.809225266460, 5.923799932155, 5.970375202893, Te2 - D 6.000000000000, 10*0.0D+00/ Te2 - DATA K_Te2/ 40422 - 1 -2.22806564D-05, 6.10403393D-02, 1.52548596D-01, 3.83822220D-01, Te2 - 2 9.48669676D-01, 2.23993185D+00, 3.51261412D+00, 4.68028482D+00, Te2 - 3 5.35989776D+00, 5.96162496D+00, 6.44575282D+00, 6.90752398D+00, Te2 - 4 7.29557532D+00, 7.65172072D+00, 8.23953410D+00, 8.89180550D+00, Te2 - 5 9.43957801D+00, 9.71078044D+00, 9.89897384D+00, 1.00031726D+01, Te2 - 6 1.00779732D+01, 1.01594035D+01, 1.02497000D+01, 1.03598891D+01, Te2 - 7 1.04620724D+01, 1.05342467D+01, 1.06018752D+01, 1.06639165D+01, Te2 - 8 1.07346182D+01, 1.08202399D+01, 1.09257955D+01, 1.10677361D+01, Te2 - 9 1.12406020D+01, 1.14523863D+01, 1.17450589D+01, 1.20524854D+01, Te2 - A 1.25069999D+01, 1.29423499D+01, 1.32834084D+01, 1.35883337D+01, Te2 - B 1.41924658D+01, 1.48182064D+01, 1.51343525D+01, 1.53991736D+01, Te2 - C 1.57198147D+01, 1.60369508D+01, 1.62336692D+01, 1.63118785D+01, Te2 - D 1.63611705D+01, 10*0.0D+00/ Te2 - DATA TK_I2/ 40422 - 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020199978070, I2 - 2 1.051599909290, 1.132525170361, 1.228149961511, 1.336625073803, I2 - 3 1.414324937214, 1.494499880394, 1.569150149865, 1.648975066210, I2 - 4 1.726549946246, 1.806599883715, 1.966625187309, 2.167474560106, I2 - 5 2.386175026043, 2.580149956489, 2.784224977262, 2.957175387020, I2 - 6 3.135125209390, 3.204225059414, 3.272824990983, 3.339425039856, I2 - 7 3.396025280421, 3.489999756686, 3.574999800273, 3.711974717061, I2 - 8 3.798824939757, 3.914225095912, 3.988799984007, 4.059050204265, I2 - 9 4.095250210775, 4.129550030461, 4.166499715825, 4.205375005989, I2 - A 4.241350080217, 4.277050064821, 4.319824736889, 4.363774966168, I2 - B 4.399524690111, 4.435575322478, 4.480599684053, 4.522025102185, I2 - C 4.599500288519, 4.671824776235, 4.741150014882, 4.832225421394, I2 - D 4.944724753234, 5.077950262269, 5.209225175753, 5.331725282637, I2 - E 5.459325160978, 5.670874925753, 5.840425064599, 5.939224709317, I2 - F 6.000000000000, 2*0.0D+00/ I2 - DATA K_I2/ 40422 - 1 -1.01347474D-05, 6.19563658D-02, 1.53878077D-01, 3.87172827D-01, I2 - 2 9.57100908D-01, 2.26394356D+00, 3.55116584D+00, 4.74024856D+00, I2 - 3 5.44938720D+00, 6.07951355D+00, 6.58856221D+00, 7.06352071D+00, I2 - 4 7.46718941D+00, 7.83308965D+00, 8.43836067D+00, 9.01185099D+00, I2 - 5 9.46313374D+00, 9.75671837D+00, 9.99169558D+00, 1.01497441D+01, I2 - 6 1.02843179D+01, 1.03300869D+01, 1.03712407D+01, 1.04049703D+01, I2 - 7 1.04258273D+01, 1.04350785D+01, 1.04079684D+01, 1.03069580D+01, I2 - 8 1.02333135D+01, 1.01548714D+01, 1.01245905D+01, 1.01194473D+01, I2 - 9 1.01319299D+01, 1.01592145D+01, 1.02126291D+01, 1.03047529D+01, I2 - A 1.04293413D+01, 1.05919519D+01, 1.08319247D+01, 1.11150555D+01, I2 - B 1.13601788D+01, 1.16115336D+01, 1.19218292D+01, 1.21975511D+01, I2 - C 1.26777355D+01, 1.30804236D+01, 1.34267984D+01, 1.38295474D+01, I2 - D 1.42585094D+01, 1.46898747D+01, 1.50540465D+01, 1.53536415D+01, I2 - E 1.56351162D+01, 1.60536259D+01, 1.63598260D+01, 1.65300747D+01, I2 - F 1.66324970D+01, 2*0.0D+00/ I2 - DATA TK_Cs2/ 40422 - 1 1.000000000000, 1.006875170543, 1.017499936023, 1.044750072213, Cs2 - 2 1.114624838756, 1.192925118979, 1.293375057453, 1.410024850941, Cs2 - 3 1.535549866210, 1.663049930801, 1.800950024763, 1.944000145851, Cs2 - 4 2.092399757222, 2.239549859796, 2.387149864536, 2.570999914853, Cs2 - 5 2.732625048618, 2.876224796267, 2.998375276372, 3.084400149204, Cs2 - 6 3.176025015916, 3.268650169465, 3.367000179791, 3.453575156692, Cs2 - 7 3.533450114413, 3.600350323758, 3.664999939542, 3.702200270153, Cs2 - 8 3.740074781475, 3.775049630095, 3.809500301903, 3.862975119076, Cs2 - 9 3.914824992288, 3.952825281577, 3.990799949592, 4.038675188777, Cs2 - A 4.083425303097, 4.167624577773, 4.271050282104, 4.374000158301, Cs2 - B 4.488050104954, 4.602899890121, 4.783325118891, 4.960949888797, Cs2 - C 5.140700221178, 5.318324970073, 5.596550012781, 5.850950213048, Cs2 - D 5.941499897869, 6.000000000000, 9*0.0D+00/ Cs2 - DATA K_Cs2/ 40422 - 1 7.36910846D-06, 1.12463297D-01, 2.83085096D-01, 7.03688335D-01, Cs2 - 2 1.67889634D+00, 2.61622770D+00, 3.61742379D+00, 4.54948654D+00, Cs2 - 3 5.33456142D+00, 5.95350980D+00, 6.46938962D+00, 6.87867498D+00, Cs2 - 4 7.20400371D+00, 7.45401662D+00, 7.65199580D+00, 7.84527145D+00, Cs2 - 5 7.97872959D+00, 8.07238519D+00, 8.12993460D+00, 8.15433211D+00, Cs2 - 6 8.16425529D+00, 8.16176442D+00, 8.15758783D+00, 8.16693097D+00, Cs2 - 7 8.20065601D+00, 8.26160144D+00, 8.36896656D+00, 8.46369892D+00, Cs2 - 8 8.59320010D+00, 8.74691956D+00, 8.93146649D+00, 9.27548337D+00, Cs2 - 9 9.65505663D+00, 9.94658649D+00, 1.02392422D+01, 1.06004050D+01, Cs2 - A 1.09237005D+01, 1.14840664D+01, 1.20829219D+01, 1.25903389D+01, Cs2 - B 1.30672672D+01, 1.34761076D+01, 1.40120495D+01, 1.44514147D+01, Cs2 - C 1.48373068D+01, 1.51801417D+01, 1.56693140D+01, 1.60865415D+01, Cs2 - D 1.62308026D+01, 1.63231419D+01, 9*0.0D+00/ Cs2 - DATA TK_H2p/ 40422 - 1 1.000000000000, 1.003675073299, 1.009500209069, 1.024300080117, H2p - 2 1.061974997274, 1.160399852484, 1.307299891009, 1.397400028477, H2p - 3 1.498149948712, 1.587250085106, 1.682949893362, 1.778500176684, H2p - 4 1.869674878094, 1.957574968949, 2.155324817922, 2.312924937324, H2p - 5 2.454824951102, 2.577575342110, 2.691449893250, 2.858274948187, H2p - 6 3.055750173084, 3.249375109517, 3.510725105079, 3.621250166981, H2p - 7 3.730474659184, 3.992100230355, 4.060125383935, 4.120349946186, H2p - 8 4.258324874168, 4.324649860941, 4.396950123913, 4.435525330474, H2p - 9 4.474325228356, 4.550375138043, 4.627024666189, 4.708425302212, H2p - A 4.791224759070, 4.970050244671, 5.181999975472, 5.533650066126, H2p - B 5.840200102377, 6.000000000000, 17*0.0D+00/ H2p - DATA K_H2p/ 40422 - 1 1.07979583D-05, 6.02815814D-02, 1.54917197D-01, 3.90542223D-01, H2p - 2 9.60376760D-01, 2.26504813D+00, 3.79131225D+00, 4.51870579D+00, H2p - 3 5.18149936D+00, 5.66546013D+00, 6.10776321D+00, 6.49163464D+00, H2p - 4 6.81812341D+00, 7.10379635D+00, 7.66244774D+00, 8.04082403D+00, H2p - 5 8.34438662D+00, 8.58620097D+00, 8.79716656D+00, 9.08564351D+00, H2p - 6 9.39131094D+00, 9.64424100D+00, 9.90420681D+00, 9.98611835D+00, H2p - 7 1.00527254D+01, 1.01841008D+01, 1.02199334D+01, 1.02538007D+01, H2p - 8 1.03341105D+01, 1.03717477D+01, 1.04199465D+01, 1.04537371D+01, H2p - 9 1.04952124D+01, 1.05959111D+01, 1.07133792D+01, 1.08445865D+01, H2p - A 1.09791458D+01, 1.12660440D+01, 1.15984084D+01, 1.21383983D+01, H2p - B 1.26032115D+01, 1.28443972D+01, 17*0.0D+00/ H2p - DATA TK_He2p/ 40422 - 1 1.000000000000, 1.003075057884, 1.007550192046, 1.019199962206, He2p - 2 1.049025154432, 1.126175029011, 1.220824808524, 1.320025163107, He2p - 3 1.448225116473, 1.575024821771, 1.705874942892, 1.841825184450, He2p - 4 1.969599862258, 2.105399624422, 2.244200014292, 2.396300232318, He2p - 5 2.518500146590, 2.639775292338, 2.888650064588, 3.061100246114, He2p - 6 3.263800086875, 3.403250038091, 3.548674914284, 3.625049972219, He2p - 7 3.700124833984, 3.951975227691, 4.065199611539, 4.175125174272, He2p - 8 4.243375179091, 4.308925179553, 4.368550128863, 4.422224698563, He2p - 9 4.461449805016, 4.498100324930, 4.545575000964, 4.574474883427, He2p - A 4.600125379810, 4.667624566631, 4.701675171019, 4.734874663738, He2p - B 4.782950180211, 4.825774955631, 4.874400109408, 4.916999640901, He2p - C 4.945474808375, 4.972349876888, 5.061225214897, 5.099500265135, He2p - D 5.140050321937, 5.189249715987, 5.239099909258, 5.336674767985, He2p - E 5.466849857742, 5.599100201533, 5.724725340420, 5.847924944866, He2p - F 5.940424670899, 5.976750092199, 6.000000000000/ He2p - DATA K_He2p/ 40422 - 1 -1.26563643D-05, 5.23528298D-02, 1.27975607D-01, 3.21669979D-01, He2p - 2 7.97283576D-01, 1.90234359D+00, 3.04088327D+00, 4.01875413D+00, He2p - 3 5.02431613D+00, 5.80584606D+00, 6.45322691D+00, 7.00154463D+00, He2p - 4 7.43191235D+00, 7.82288924D+00, 8.17050220D+00, 8.50777534D+00, He2p - 5 8.75433764D+00, 8.98191753D+00, 9.39776108D+00, 9.63992685D+00, He2p - 6 9.87173295D+00, 9.99793189D+00, 1.00984286D+01, 1.01365746D+01, He2p - 7 1.01639926D+01, 1.02230700D+01, 1.02649346D+01, 1.03272299D+01, He2p - 8 1.03771356D+01, 1.04330443D+01, 1.04920830D+01, 1.05572807D+01, He2p - 9 1.06196690D+01, 1.06980915D+01, 1.08430730D+01, 1.09598100D+01, He2p - A 1.10807075D+01, 1.14529185D+01, 1.16547237D+01, 1.18525263D+01, He2p - B 1.21359254D+01, 1.23865614D+01, 1.26784054D+01, 1.29519925D+01, He2p - C 1.31483554D+01, 1.33438581D+01, 1.40328966D+01, 1.43308789D+01, He2p - D 1.46368254D+01, 1.49890338D+01, 1.53219296D+01, 1.59039007D+01, He2p - E 1.65536958D+01, 1.70962222D+01, 1.75285968D+01, 1.78935593D+01, He2p - F 1.81379011D+01, 1.82281222D+01, 1.82843577D+01/ He2p - DATA TK_C2p/ 40422 - 1 1.000000000000, 1.003400066234, 1.008625201431, 1.022025010401, C2p - 2 1.056299858713, 1.144474971844, 1.250175023943, 1.368799857013, C2p - 3 1.449374917188, 1.530275185264, 1.604850019497, 1.681874873765, C2p - 4 1.868774861679, 2.064249711306, 2.185100381898, 2.306175108342, C2p - 5 2.426724917702, 2.540924805450, 2.675200150221, 2.960449966324, C2p - 6 3.171449839389, 3.380375045578, 3.629374984651, 3.888299978839, C2p - 7 3.981499858535, 4.076250064833, 4.161150089776, 4.233174968111, C2p - 8 4.299650130338, 4.362450172092, 4.487200136783, 4.541874639592, C2p - 9 4.598625089917, 4.675875054018, 4.747850357655, 4.856599889185, C2p - A 4.947650209447, 5.011025053353, 5.072075138093, 5.189749631905, C2p - B 5.483774861628, 5.681175111300, 5.835349968946, 5.937849936679, C2p - C 5.975575280858, 6.000000000000, 13*0.0D+00/ C2p - DATA K_C2p/ 40422 - 1 1.07629674D-04, 5.83552569D-02, 1.47118966D-01, 3.70714853D-01, C2p - 2 9.17221999D-01, 2.17175143D+00, 3.43429905D+00, 4.60536288D+00, C2p - 3 5.28398122D+00, 5.88836047D+00, 6.38734127D+00, 6.85186774D+00, C2p - 4 7.79914709D+00, 8.57373567D+00, 8.96906363D+00, 9.31628897D+00, C2p - 5 9.62354983D+00, 9.88603194D+00, 1.01642020D+01, 1.06540601D+01, C2p - 6 1.09338553D+01, 1.11548031D+01, 1.13707267D+01, 1.15731198D+01, C2p - 7 1.16443974D+01, 1.17185630D+01, 1.17937393D+01, 1.18774294D+01, C2p - 8 1.19871962D+01, 1.21308320D+01, 1.25241719D+01, 1.27268837D+01, C2p - 9 1.29506121D+01, 1.32775963D+01, 1.36062972D+01, 1.41288472D+01, C2p - A 1.45597500D+01, 1.48435880D+01, 1.51007178D+01, 1.55488778D+01, C2p - B 1.64348444D+01, 1.68988990D+01, 1.72162822D+01, 1.74120833D+01, C2p - C 1.74817448D+01, 1.75262430D+01, 13*0.0D+00/ C2p - DATA TK_N2p/ 40422 - 1 1.000000000000, 1.003450067519, 1.008850203395, 1.022600022221, N2p - 2 1.057774903160, 1.148200056976, 1.258550180628, 1.378275072086, N2p - 3 1.467875137476, 1.558699911297, 1.640774883857, 1.726549946246, N2p - 4 1.817875144038, 1.910299841890, 2.112625165588, 2.283325131769, N2p - 5 2.453300197045, 2.617500297200, 2.761300006831, 3.219300106777, N2p - 6 3.344225119341, 3.464124962962, 3.554600227496, 3.644675376380, N2p - 7 3.838624861505, 3.912800342019, 3.990774944193, 4.084300160930, N2p - 8 4.174575103207, 4.257274745274, 4.335599944180, 4.385250179050, N2p - 9 4.433575110263, 4.479124699572, 4.534324955895, 4.582250396637, N2p - A 4.641750042936, 4.707025350303, 4.759875198087, 4.818299994340, N2p - B 4.930850174185, 4.984349756762, 5.041774677421, 5.158750045943, N2p - C 5.274474715574, 5.567300079925, 5.701575148801, 5.833300314355, N2p - D 5.934800367440, 5.974575282276, 6.000000000000, 8*0.0D+00/ N2p - DATA K_N2p/ 40422 - 1 -6.59150455D-05, 6.23796677D-02, 1.59211066D-01, 4.00890039D-01, N2p - 2 9.88625947D-01, 2.31960542D+00, 3.65564021D+00, 4.83382299D+00, N2p - 3 5.57564845D+00, 6.23214020D+00, 6.75769898D+00, 7.24969899D+00, N2p - 4 7.71886032D+00, 8.14411430D+00, 8.93019296D+00, 9.46977061D+00, N2p - 5 9.92354495D+00, 1.03038093D+01, 1.06014246D+01, 1.13578500D+01, N2p - 6 1.15106525D+01, 1.16320469D+01, 1.17047042D+01, 1.17602936D+01, N2p - 7 1.18401547D+01, 1.18666756D+01, 1.18969712D+01, 1.19364904D+01, N2p - 8 1.19758577D+01, 1.20181587D+01, 1.20836844D+01, 1.21517615D+01, N2p - 9 1.22444878D+01, 1.23561445D+01, 1.25181037D+01, 1.26765293D+01, N2p - A 1.28902784D+01, 1.31438309D+01, 1.33637235D+01, 1.36207204D+01, N2p - B 1.41378087D+01, 1.43819542D+01, 1.46357710D+01, 1.51146518D+01, N2p - C 1.55326718D+01, 1.63789220D+01, 1.66929996D+01, 1.69710672D+01, N2p - D 1.71700953D+01, 1.72451906D+01, 1.72924467D+01, 8*0.0D+00/ N2p - DATA TK_O2p/ 40422 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, O2p - 2 1.054024794544, 1.138599840225, 1.240099753948, 1.354150006717, O2p - 3 1.431374850369, 1.509050202805, 1.580249921682, 1.657549776422, O2p - 4 1.733425102884, 1.813425025433, 1.971249828658, 2.114724803382, O2p - 5 2.271400217200, 2.411575186170, 2.558900185188, 2.678099898421, O2p - 6 2.789575047214, 3.046599813459, 3.289400069436, 3.519000243532, O2p - 7 3.668649788303, 3.796749788313, 3.897874964956, 4.015250297065, O2p - 8 4.095000251347, 4.140925182739, 4.188949763261, 4.234274780725, O2p - 9 4.277300118517, 4.353274848477, 4.408550101894, 4.463324805022, O2p - A 4.541699671533, 4.579799962698, 4.620625007876, 4.679100113146, O2p - B 4.743675101542, 4.797299688110, 4.865774935901, 4.945924903177, O2p - C 5.032250222334, 5.096550007574, 5.159149978169, 5.281274997458, O2p - D 5.435150413499, 5.573225102701, 5.750074977372, 5.878299754698, O2p - E 5.953550165786, 5.981749917844, 6.000000000000, 4*0.0D+00/ O2p - DATA K_O2p/ 40422 - 1 1.54007494D-05, 6.46464872D-02, 1.62449140D-01, 4.09564445D-01, O2p - 2 1.01085376D+00, 2.37998349D+00, 3.73665666D+00, 4.96446474D+00, O2p - 3 5.65360412D+00, 6.25270170D+00, 6.73228231D+00, 7.18972789D+00, O2p - 4 7.58491801D+00, 7.95323591D+00, 8.56388019D+00, 9.01674765D+00, O2p - 5 9.43134343D+00, 9.75213932D+00, 1.00539366D+01, 1.02784852D+01, O2p - 6 1.04748002D+01, 1.08742354D+01, 1.11764267D+01, 1.13998019D+01, O2p - 7 1.15196566D+01, 1.16107770D+01, 1.16746936D+01, 1.17277576D+01, O2p - 8 1.17398195D+01, 1.17372186D+01, 1.17299235D+01, 1.17231703D+01, O2p - 9 1.17223238D+01, 1.17540763D+01, 1.18215764D+01, 1.19346544D+01, O2p - A 1.21673510D+01, 1.23015531D+01, 1.24550802D+01, 1.26884436D+01, O2p - B 1.29648851D+01, 1.32120853D+01, 1.35500011D+01, 1.39619442D+01, O2p - C 1.43971737D+01, 1.47022915D+01, 1.49791871D+01, 1.54607699D+01, O2p - D 1.59704953D+01, 1.63563684D+01, 1.67802968D+01, 1.70526134D+01, O2p - E 1.72022879D+01, 1.72567648D+01, 1.72915926D+01, 4*0.0D+00/ O2p - DATA TK_Ne2p/ 40422 - 1 1.000000000000, 1.003050057242, 1.007450189924, 1.018974958741, Ne2p - 2 1.048475142168, 1.124274994200, 1.214075126481, 1.316800100597, Ne2p - 3 1.452649862369, 1.584200024020, 1.728074984804, 1.873149943977, Ne2p - 4 1.962750106579, 2.054375165757, 2.218574952034, 2.427374809284, Ne2p - 5 2.627224636120, 2.770800341075, 2.913025285083, 3.142925006574, Ne2p - 6 3.502724616838, 3.763349979194, 4.026549955528, 4.132399722138, Ne2p - 7 4.231974965995, 4.271850154821, 4.311025236036, 4.346924952456, Ne2p - 8 4.378999907809, 4.440674713569, 4.467699786801, 4.495074897983, Ne2p - 9 4.528325014641, 4.583475280038, 4.621375174420, 4.664949966178, Ne2p - A 4.721175069482, 4.777475135419, 4.814849606101, 4.852324989479, Ne2p - B 4.939799606443, 4.976725100670, 5.017724960160, 5.079325034055, Ne2p - C 5.139100137124, 5.252624595526, 5.372150352029, 5.492850248960, Ne2p - D 5.652000032738, 5.835674916394, 5.934075217759, 5.974300223455, Ne2p - E 6.000000000000, 6*0.0D+00/ Ne2p - DATA K_Ne2p/ 40422 - 1 4.23256688D-06, 5.30351740D-02, 1.28936437D-01, 3.24449815D-01, Ne2p - 2 8.03933355D-01, 1.90933885D+00, 3.01547287D+00, 4.06037571D+00, Ne2p - 3 5.16083537D+00, 5.99622110D+00, 6.72062323D+00, 7.30594632D+00, Ne2p - 4 7.61307251D+00, 7.89347618D+00, 8.32782253D+00, 8.78005931D+00, Ne2p - 5 9.13138565D+00, 9.34581406D+00, 9.53256893D+00, 9.78841130D+00, Ne2p - 6 1.01002623D+01, 1.02813795D+01, 1.04425988D+01, 1.05046972D+01, Ne2p - 7 1.05646327D+01, 1.05905458D+01, 1.06191537D+01, 1.06511932D+01, Ne2p - 8 1.06888096D+01, 1.08073278D+01, 1.08880136D+01, 1.09909583D+01, Ne2p - 9 1.11428768D+01, 1.14409211D+01, 1.16621875D+01, 1.19209288D+01, Ne2p - A 1.22572046D+01, 1.26054713D+01, 1.28505434D+01, 1.31101070D+01, Ne2p - B 1.37528788D+01, 1.40261507D+01, 1.43220918D+01, 1.47435147D+01, Ne2p - C 1.51208956D+01, 1.57514348D+01, 1.63078369D+01, 1.67801583D+01, Ne2p - D 1.72992548D+01, 1.77940228D+01, 1.80262336D+01, 1.81160255D+01, Ne2p - E 1.81720196D+01, 6*0.0D+00/ Ne2p - DATA TK_P2p/ 40422 - 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021775005972, P2p - 2 1.055649837937, 1.142649926103, 1.244599868036, 1.359250124393, P2p - 3 1.457224971389, 1.565175043436, 1.666699998142, 1.769074953265, P2p - 4 1.840250153314, 1.912624922685, 2.063924762631, 2.214850122817, P2p - 5 2.351575117965, 2.506699821796, 2.678524990111, 2.937549977591, P2p - 6 3.233749854676, 3.391650067491, 3.512249856601, 3.615224829340, P2p - 7 3.684500322258, 3.749850012882, 3.885300187651, 3.966699856976, P2p - 8 4.051724892945, 4.130774997175, 4.216849842551, 4.266725062721, P2p - 9 4.316224840743, 4.398199911713, 4.481799940202, 4.537400365262, P2p - A 4.594125081193, 4.704050085591, 4.756549860438, 4.811450177173, P2p - B 4.892049989736, 4.970500172713, 5.115174808550, 5.311375178700, P2p - C 5.492175239407, 5.644575360417, 5.822900149152, 5.929325157077, P2p - D 5.972474842731, 6.000000000000, 9*0.0D+00/ P2p - DATA K_P2p/ 40422 - 1 3.37283927D-06, 5.57281493D-02, 1.41039253D-01, 3.55305559D-01, P2p - 2 8.76961686D-01, 2.06111859D+00, 3.20799294D+00, 4.25160371D+00, P2p - 3 4.98149688D+00, 5.65180594D+00, 6.18402128D+00, 6.65007464D+00, P2p - 4 6.94342784D+00, 7.22204627D+00, 7.75370200D+00, 8.22625488D+00, P2p - 5 8.60984502D+00, 8.99478441D+00, 9.35632029D+00, 9.77621732D+00, P2p - 6 1.01049364D+01, 1.02355431D+01, 1.03270508D+01, 1.04078738D+01, P2p - 7 1.04662918D+01, 1.05243803D+01, 1.06446693D+01, 1.07071622D+01, P2p - 8 1.07617655D+01, 1.08149822D+01, 1.09088438D+01, 1.09965662D+01, P2p - 9 1.11134060D+01, 1.13679023D+01, 1.16898684D+01, 1.19316746D+01, P2p - A 1.21965429D+01, 1.27385331D+01, 1.29979389D+01, 1.32621276D+01, P2p - B 1.36297271D+01, 1.39600462D+01, 1.44971195D+01, 1.50973418D+01, P2p - C 1.55537466D+01, 1.58886206D+01, 1.62409523D+01, 1.64367589D+01, P2p - D 1.65137759D+01, 1.65622835D+01, 9*0.0D+00/ P2p - DATA TK_S2p/ 40422 - 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020624985599, S2p - 2 1.052699763808, 1.135125213454, 1.233725102245, 1.345024776590, S2p - 3 1.420425087836, 1.496549918535, 1.642399929415, 1.800425109588, S2p - 4 1.961375081768, 2.079050087501, 2.198949969697, 2.312724972690, S2p - 5 2.426774909362, 2.608524903103, 2.801299972672, 3.040124960660, S2p - 6 3.286650197984, 3.438824783520, 3.620750060033, 3.739699813738, S2p - 7 3.857575065745, 3.947575194932, 4.033450122207, 4.113525029186, S2p - 8 4.185450351476, 4.248375295321, 4.307099949496, 4.371550209176, S2p - 9 4.436850118584, 4.491800153433, 4.552499772688, 4.621575218832, S2p - A 4.721874956475, 4.768650162932, 4.818949876051, 4.896475211138, S2p - B 4.973149991913, 5.125749863762, 5.312949918547, 5.492025206589, S2p - C 5.640750222372, 5.818624938758, 5.928049888218, 5.971974928484, S2p - D 6.000000000000, 10*0.0D+00/ S2p - DATA K_S2p/ 40422 - 1 -1.83110037D-05, 6.12084099D-02, 1.52494299D-01, 3.84400459D-01, S2p - 2 9.49934899D-01, 2.24050886D+00, 3.52245815D+00, 4.69531257D+00, S2p - 3 5.35725191D+00, 5.93686113D+00, 6.84862132D+00, 7.61529655D+00, S2p - 4 8.23065897D+00, 8.60539847D+00, 8.93893862D+00, 9.21941449D+00, S2p - 5 9.47031676D+00, 9.81351604D+00, 1.01091719D+01, 1.03960451D+01, S2p - 6 1.06261342D+01, 1.07472246D+01, 1.08866173D+01, 1.09837121D+01, S2p - 7 1.10874790D+01, 1.11690652D+01, 1.12458549D+01, 1.13181744D+01, S2p - 8 1.13930772D+01, 1.14807084D+01, 1.15946441D+01, 1.17638494D+01, S2p - 9 1.19799206D+01, 1.21904453D+01, 1.24486485D+01, 1.27705552D+01, S2p - A 1.32708817D+01, 1.35064459D+01, 1.37546080D+01, 1.41188610D+01, S2p - B 1.44520044D+01, 1.50323888D+01, 1.56164931D+01, 1.60788284D+01, S2p - C 1.64129157D+01, 1.67714919D+01, 1.69761158D+01, 1.70556089D+01, S2p - D 1.71056381D+01, 10*0.0D+00/ S2p - DATA TK_H2m/ 40422 - 1 1.000000000000, 1.003525069446, 1.009025204922, 1.023100039249, H2m - 2 1.059024930851, 1.151400131302, 1.264049855727, 1.388499822092, H2m - 3 1.473999875076, 1.559374925157, 1.645574995030, 1.734200119938, H2m - 4 1.830124917139, 1.913874945108, 2.097124911746, 2.212874685749, H2m - 5 2.353474792964, 2.484624731491, 2.674975178052, 2.861549973073, H2m - 6 3.038025289555, 3.211824733834, 3.507574721109, 3.615524889349, H2m - 7 3.716624882218, 3.962474607799, 4.049275032737, 4.134050035998, H2m - 8 4.202725305700, 4.270150425297, 4.359724697384, 4.400474716054, H2m - 9 4.441349857104, 4.521425212931, 4.590924996416, 4.670050077934, H2m - A 4.747475410138, 4.822175171682, 4.896350233074, 5.081100161996, H2m - B 5.278549980054, 5.504475000944, 5.817125048801, 5.927299805258, H2m - C 6.000000000000, 14*0.0D+00/ H2m - DATA K_H2m/ 40422 - 1 -2.61176324D-06, 5.40229595D-02, 1.37583517D-01, 3.47445986D-01, H2m - 2 8.58264867D-01, 2.02459227D+00, 3.20786246D+00, 4.27726138D+00, H2m - 3 4.89855581D+00, 5.44458239D+00, 5.93258960D+00, 6.37823978D+00, H2m - 4 6.80629744D+00, 7.14032566D+00, 7.76063327D+00, 8.08430700D+00, H2m - 5 8.42232094D+00, 8.70011181D+00, 9.06421849D+00, 9.39229154D+00, H2m - 6 9.68338983D+00, 9.94975054D+00, 1.03272173D+01, 1.04315927D+01, H2m - 7 1.05108993D+01, 1.06531164D+01, 1.06987064D+01, 1.07461772D+01, H2m - 8 1.07907072D+01, 1.08483764D+01, 1.09757197D+01, 1.10645276D+01, H2m - 9 1.11760169D+01, 1.14478239D+01, 1.17135733D+01, 1.20175747D+01, H2m - A 1.22996798D+01, 1.25520131D+01, 1.27830695D+01, 1.32857720D+01, H2m - B 1.37375633D+01, 1.41854788D+01, 1.47358665D+01, 1.49183518D+01, H2m - C 1.50365827D+01, 14*0.0D+00/ H2m - DATA TK_C2m/ 40422 - 1 1.000000000000, 1.003550070088, 1.009150206014, 1.023375048615, C2m - 2 1.059799948020, 1.153125168449, 1.264099856899, 1.394949969312, C2m - 3 1.475749910615, 1.556374851180, 1.641399901379, 1.730850041849, C2m - 4 1.907524780800, 2.087199663971, 2.219200082415, 2.362825128770, C2m - 5 2.492075220453, 2.624500082465, 2.780149757279, 3.004324967863, C2m - 6 3.189499650381, 3.350075376581, 3.489999756686, 3.610249708845, C2m - 7 3.693649935786, 3.785825021348, 3.868025227748, 3.959225179019, C2m - 8 4.053374951514, 4.136524975469, 4.212774681484, 4.298274816108, C2m - 9 4.340300088603, 4.380974958697, 4.467224790237, 4.541449717164, C2m - A 4.626449755403, 4.706875319070, 4.852499959973, 5.084925046272, C2m - B 5.498850199039, 5.698075129784, 5.847499859363, 5.942225050942, C2m - C 6.000000000000, 14*0.0D+00/ C2m - DATA K_C2m/ 40422 - 1 1.00415703D-04, 6.60225308D-02, 1.69071805D-01, 4.25789772D-01, C2m - 2 1.05156637D+00, 2.46893285D+00, 3.86288182D+00, 5.18631783D+00, C2m - 3 5.86500294D+00, 6.45550466D+00, 6.99842062D+00, 7.49490299D+00, C2m - 4 8.29754753D+00, 8.93541973D+00, 9.32351077D+00, 9.69041060D+00, C2m - 5 9.98397675D+00, 1.02574678D+01, 1.05494301D+01, 1.09145299D+01, C2m - 6 1.11644091D+01, 1.13470464D+01, 1.14908365D+01, 1.16132063D+01, C2m - 7 1.16983836D+01, 1.17871479D+01, 1.18546764D+01, 1.19125992D+01, C2m - 8 1.19577097D+01, 1.19958266D+01, 1.20446483D+01, 1.21414843D+01, C2m - 9 1.22136170D+01, 1.23001749D+01, 1.25278563D+01, 1.27497734D+01, C2m - A 1.30076040D+01, 1.32425864D+01, 1.36351670D+01, 1.41828333D+01, C2m - B 1.49937096D+01, 1.53366150D+01, 1.55820270D+01, 1.57339672D+01, C2m - C 1.58255713D+01, 14*0.0D+00/ C2m - DATA TK_LiH/ 40422 - 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, LiH - 2 1.052274796699, 1.134025209300, 1.232050073171, 1.342500200025, LiH - 3 1.418475034436, 1.494499880394, 1.640474875446, 1.797775140210, LiH - 4 1.959175026025, 2.111650013997, 2.282975189986, 2.432974979127, LiH - 5 2.576275093550, 2.886624960980, 3.029999745273, 3.192325070075, LiH - 6 3.410024835226, 3.488924935977, 3.574024967406, 3.735949853045, LiH - 7 3.816724941811, 3.896450210142, 3.939799635673, 3.985449749496, LiH - 8 4.034000028867, 4.095550162090, 4.138600042474, 4.186425189198, LiH - 9 4.255600034005, 4.335424973714, 4.399174748648, 4.439074734538, LiH - A 4.474250212716, 4.570024691852, 4.633975000248, 4.698250098173, LiH - B 4.772849968722, 4.848174979224, 5.005325048590, 5.210075043878, LiH - C 5.324849837394, 5.437624986214, 5.595900117118, 5.786675197661, LiH - D 5.914500038703, 5.966674876855, 6.000000000000, 8*0.0D+00/ LiH - DATA K_LiH/ 40422 - 1 -2.13028129D-05, 5.23044099D-02, 1.30533337D-01, 3.28371351D-01, LiH - 2 8.12282282D-01, 1.91866762D+00, 3.02474228D+00, 4.04049716D+00, LiH - 3 4.62543374D+00, 5.13501614D+00, 5.94403907D+00, 6.62860644D+00, LiH - 4 7.18955165D+00, 7.62779082D+00, 8.04681672D+00, 8.36895368D+00, LiH - 5 8.64759302D+00, 9.16184321D+00, 9.35427847D+00, 9.53628339D+00, LiH - 6 9.72093911D+00, 9.77045980D+00, 9.81465742D+00, 9.88976129D+00, LiH - 7 9.93675694D+00, 1.00027476D+01, 1.00517362D+01, 1.01156055D+01, LiH - 8 1.01969332D+01, 1.03148755D+01, 1.04029451D+01, 1.05033456D+01, LiH - 9 1.06541170D+01, 1.08523907D+01, 1.10508838D+01, 1.11987013D+01, LiH - A 1.13428460D+01, 1.17739534D+01, 1.20669523D+01, 1.23495912D+01, LiH - B 1.26555461D+01, 1.29386895D+01, 1.34538588D+01, 1.40090936D+01, LiH - C 1.42825914D+01, 1.45347991D+01, 1.48698696D+01, 1.52512095D+01, LiH - D 1.54942841D+01, 1.55907892D+01, 1.56516440D+01, 8*0.0D+00/ LiH - DATA TK_BeH/ 40422 - 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020124976742, BeH - 2 1.051424938481, 1.131825156753, 1.228024957857, 1.336225067952, BeH - 3 1.411074872914, 1.486775183269, 1.631175139395, 1.784224820612, BeH - 4 1.943300137072, 2.099050184748, 2.264075141106, 2.422124741820, BeH - 5 2.584350153029, 2.696374988669, 2.798324839792, 3.060100422519, BeH - 6 3.324724842027, 3.462574643011, 3.582950393832, 3.666099771449, BeH - 7 3.754124924289, 3.852100015492, 3.951000030563, 4.033275151906, BeH - 8 4.115399860213, 4.163050285263, 4.211549780725, 4.269875423639, BeH - 9 4.332875410576, 4.384725163738, 4.427374791151, 4.464375030922, BeH - A 4.516300123933, 4.563249887905, 4.634600135135, 4.709025206866, BeH - B 4.776499926409, 4.842699777992, 4.988075089020, 5.095575173777, BeH - C 5.210699929434, 5.328850117787, 5.453850124950, 5.574374920653, BeH - D 5.694299811920, 5.894750392552, 5.958175352778, 6.000000000000, BeH - E 7*0.0D+00/ BeH - DATA K_BeH/ 40422 - 1 -1.84414896D-05, 5.09403000D-02, 1.26145531D-01, 3.17302528D-01, BeH - 2 7.85054655D-01, 1.85636698D+00, 2.92804645D+00, 3.91404274D+00, BeH - 3 4.48687440D+00, 4.99193512D+00, 5.78986012D+00, 6.45695152D+00, BeH - 4 7.01300609D+00, 7.46273893D+00, 7.86845163D+00, 8.20963454D+00, BeH - 5 8.52626514D+00, 8.72973067D+00, 8.90499696D+00, 9.30518698D+00, BeH - 6 9.62153460D+00, 9.74887479D+00, 9.83786798D+00, 9.88609869D+00, BeH - 7 9.92617077D+00, 9.96393333D+00, 1.00082604D+01, 1.00637295D+01, BeH - 8 1.01539717D+01, 1.02310498D+01, 1.03328436D+01, 1.04892569D+01, BeH - 9 1.07025615D+01, 1.09153806D+01, 1.11156996D+01, 1.13052037D+01, BeH - A 1.15871273D+01, 1.18475949D+01, 1.22337266D+01, 1.26073139D+01, BeH - B 1.29139801D+01, 1.31851504D+01, 1.36898312D+01, 1.39989375D+01, BeH - C 1.42861277D+01, 1.45470192D+01, 1.47974599D+01, 1.50226165D+01, BeH - D 1.52367209D+01, 1.55819925D+01, 1.56890651D+01, 1.57592045D+01, BeH - E 7*0.0D+00/ BeH - DATA TK_BH/ 40422 - 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020599985156, BH - 2 1.052649762648, 1.135000234610, 1.232975092185, 1.344149920008, BH - 3 1.419650069795, 1.495524902450, 1.641774911892, 1.796800116372, BH - 4 1.957049957692, 2.113375036229, 2.278949920508, 2.440749740871, BH - 5 2.607475077804, 2.713574854108, 2.813824792128, 3.104749573671, BH - 6 3.377799648471, 3.513675056744, 3.647649992352, 3.724250219778, BH - 7 3.802724814311, 3.895300411940, 3.982525058549, 4.065824744785, BH - 8 4.150274682688, 4.197325197679, 4.244100058211, 4.327350304538, BH - 9 4.387524809920, 4.427049844569, 4.462649659801, 4.554050103313, BH - A 4.621525207729, 4.690199634694, 4.769225282788, 4.849400249237, BH - B 5.011050049237, 5.129550027046, 5.256824817751, 5.380000122156, BH - C 5.506874803327, 5.703525180255, 5.855149556867, 5.944924705384, BH - D 6.000000000000, 10*0.0D+00/ BH - DATA K_BH/ 40422 - 1 3.42198070D-05, 5.65330709D-02, 1.40808444D-01, 3.54688910D-01, BH - 2 8.78173729D-01, 2.07951732D+00, 3.27685863D+00, 4.38822883D+00, BH - 3 5.02134958D+00, 5.57593468D+00, 6.45876056D+00, 7.19130346D+00, BH - 4 7.79263643D+00, 8.27215916D+00, 8.69995165D+00, 9.06279531D+00, BH - 5 9.39728020D+00, 9.59463253D+00, 9.77148719D+00, 1.02261130D+01, BH - 6 1.05549554D+01, 1.06797880D+01, 1.07748225D+01, 1.08146656D+01, BH - 7 1.08442058D+01, 1.08676755D+01, 1.08874063D+01, 1.09209683D+01, BH - 8 1.09996087D+01, 1.10764331D+01, 1.11817764D+01, 1.14442893D+01, BH - 9 1.16943197D+01, 1.18848048D+01, 1.20711994D+01, 1.25844396D+01, BH - A 1.29631301D+01, 1.33270443D+01, 1.37097602D+01, 1.40577450D+01, BH - B 1.46518561D+01, 1.50151119D+01, 1.53551019D+01, 1.56470776D+01, BH - C 1.59196054D+01, 1.63024578D+01, 1.65756719D+01, 1.67313786D+01, BH - D 1.68251948D+01, 10*0.0D+00/ BH - DATA TK_CH/ 40422 - 1 1.000000000000, 1.003400066234, 1.008625201431, 1.022050010844, CH - 2 1.056374861110, 1.144124963072, 1.252475065149, 1.373349973423, CH - 3 1.533899836197, 1.695725202191, 1.865574798485, 2.026174870434, CH - 4 2.178950083624, 2.342199778313, 2.504224945134, 2.681800004125, CH - 5 2.812949938790, 2.946700058740, 3.236975084621, 3.344925274195, CH - 6 3.459075195645, 3.608824854221, 3.762324827551, 3.831050151331, CH - 7 3.904024895972, 4.002499571355, 4.091474906182, 4.170250045607, CH - 8 4.247800392721, 4.291099757399, 4.335899893551, 4.378699843505, CH - 9 4.420899914204, 4.461474800790, 4.501549747839, 4.567275059337, CH - A 4.640925181994, 4.715175132430, 4.795724961504, 4.878624826950, CH - B 5.029299855701, 5.153949909993, 5.280074745284, 5.418999858689, CH - C 5.543249705087, 5.736124893218, 5.899449723981, 5.960774913304, CH - D 6.000000000000, 10*0.0D+00/ CH - DATA K_CH/ 40422 - 1 -2.79597612D-05, 5.09390858D-02, 1.28673922D-01, 3.25207266D-01, CH - 2 8.07611176D-01, 1.92176339D+00, 3.09569894D+00, 4.18938606D+00, CH - 3 5.35803389D+00, 6.27791750D+00, 7.03474826D+00, 7.60721562D+00, CH - 4 8.05916501D+00, 8.47103644D+00, 8.82856197D+00, 9.17977281D+00, CH - 5 9.41914085D+00, 9.64780023D+00, 1.00775413D+01, 1.02063788D+01, CH - 6 1.03207989D+01, 1.04373416D+01, 1.05200884D+01, 1.05453563D+01, CH - 7 1.05648691D+01, 1.05830369D+01, 1.05996962D+01, 1.06283417D+01, CH - 8 1.06946592D+01, 1.07632011D+01, 1.08691252D+01, 1.10099062D+01, CH - 9 1.11878263D+01, 1.13911562D+01, 1.16148565D+01, 1.20062176D+01, CH - A 1.24440241D+01, 1.28567605D+01, 1.32589057D+01, 1.36215039D+01, CH - B 1.41629216D+01, 1.45207854D+01, 1.48245984D+01, 1.51137418D+01, CH - C 1.53462357D+01, 1.56782716D+01, 1.59436999D+01, 1.60410966D+01, CH - D 1.61029153D+01, 10*0.0D+00/ CH - DATA TK_NH/ 40422 - 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019874972602, NH - 2 1.050775046902, 1.130350128435, 1.222474825403, 1.330724949353, NH - 3 1.401025114942, 1.473374863333, 1.615524801426, 1.762599822545, NH - 4 1.918275026588, 2.085999874786, 2.259850202146, 2.450950001765, NH - 5 2.648899797160, 2.834125173178, 3.001824694785, 3.206300196672, NH - 6 3.453775125182, 3.710349978976, 3.812749964153, 3.915174933963, NH - 7 4.023624867192, 4.111249930410, 4.188724801591, 4.229924538497, NH - 8 4.265750218768, 4.317625098873, 4.357450049574, 4.399999610669, NH - 9 4.442775055690, 4.483474923645, 4.522075092957, 4.592199793842, NH - A 4.632324713419, 4.670849941957, 4.750124981784, 4.824599862353, NH - B 4.898699823437, 5.065499691539, 5.172924756935, 5.293649786707, NH - C 5.404049886921, 5.518575160445, 5.708150344193, 5.857350041574, NH - D 5.945724847885, 6.000000000000, 9*0.0D+00/ NH - DATA K_NH/ 40422 - 1 -5.04150184D-05, 5.28752412D-02, 1.30379345D-01, 3.28240101D-01, NH - 2 8.12961769D-01, 1.92962503D+00, 3.01652912D+00, 4.06301272D+00, NH - 3 4.63407886D+00, 5.14857439D+00, 5.98596085D+00, 6.66900267D+00, NH - 4 7.24783741D+00, 7.75583496D+00, 8.19586985D+00, 8.61189511D+00, NH - 5 8.99408797D+00, 9.32204607D+00, 9.59885599D+00, 9.90420050D+00, NH - 6 1.02084951D+01, 1.04327096D+01, 1.04944143D+01, 1.05422370D+01, NH - 7 1.05842240D+01, 1.06195763D+01, 1.06615071D+01, 1.06940392D+01, NH - 8 1.07331283D+01, 1.08182143D+01, 1.09163005D+01, 1.10609762D+01, NH - 9 1.12505497D+01, 1.14676289D+01, 1.16981003D+01, 1.21475486D+01, NH - A 1.24076041D+01, 1.26521409D+01, 1.31271613D+01, 1.35312488D+01, NH - B 1.38917849D+01, 1.45694937D+01, 1.49267636D+01, 1.52731937D+01, NH - C 1.55513153D+01, 1.58107619D+01, 1.61945753D+01, 1.64695568D+01, NH - D 1.66247003D+01, 1.67177641D+01, 9*0.0D+00/ NH - DATA TK_OH/ 40422 - 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021324998000, OH - 2 1.054499805562, 1.139499863731, 1.241174778081, 1.358200106144, OH - 3 1.507375160917, 1.684649921842, 1.841900185933, 2.001149807673, OH - 4 2.149224748488, 2.297199716511, 2.491525104348, 2.693075017012, OH - 5 2.843099856908, 2.983699872370, 3.261125037516, 3.479549612553, OH - 6 3.702650308940, 3.838599856359, 3.951275086163, 4.047974750653, OH - 7 4.140200307548, 4.180375240394, 4.219025050153, 4.259100031684, OH - 8 4.296974729176, 4.334550122761, 4.375324934610, 4.414175104774, OH - 9 4.452300297833, 4.491125007226, 4.528824929609, 4.594200096655, OH - A 4.666574694160, 4.737600179368, 4.808200030712, 4.877274612947, OH - B 5.057049952040, 5.170325009855, 5.287575376390, 5.398774822319, OH - C 5.513074920717, 5.703950107763, 5.855349600932, 5.944949701223, OH - D 6.000000000000, 10*0.0D+00/ OH - DATA K_OH/ 40422 - 1 -5.55171928D-05, 5.21032867D-02, 1.31273591D-01, 3.31176110D-01, OH - 2 8.20214080D-01, 1.94190607D+00, 3.07290240D+00, 4.14662834D+00, OH - 3 5.23984063D+00, 6.23859404D+00, 6.93074607D+00, 7.50680842D+00, OH - 4 7.96515564D+00, 8.36897547D+00, 8.83631645D+00, 9.26346764D+00, OH - 5 9.55281446D+00, 9.80591530D+00, 1.02499802D+01, 1.05335558D+01, OH - 6 1.07567045D+01, 1.08599428D+01, 1.09249285D+01, 1.09668595D+01, OH - 7 1.10011648D+01, 1.10178364D+01, 1.10379740D+01, 1.10672118D+01, OH - 8 1.11082699D+01, 1.11688405D+01, 1.12653386D+01, 1.13932525D+01, OH - 9 1.15541910D+01, 1.17497053D+01, 1.19618537D+01, 1.23545901D+01, OH - A 1.27869359D+01, 1.31823847D+01, 1.35383497D+01, 1.38509792D+01, OH - B 1.45254007D+01, 1.48711404D+01, 1.51830116D+01, 1.54463500D+01, OH - C 1.56924457D+01, 1.60642814D+01, 1.63355902D+01, 1.64893907D+01, OH - D 1.65819522D+01, 10*0.0D+00/ OH - DATA TK_HF/ 40422 - 1 1.000000000000, 1.003250062380, 1.008125197066, 1.020724987371, HF - 2 1.052899768447, 1.135950073826, 1.231000043672, 1.345549794115, HF - 3 1.417300000685, 1.492149819144, 1.636275028123, 1.789824967484, HF - 4 1.952074841093, 2.119674934425, 2.293649787097, 2.460799898639, HF - 5 2.639775292338, 2.824074959462, 2.989749807487, 3.278849930884, HF - 6 3.387874879999, 3.500274943540, 3.720125230512, 3.855499659323, HF - 7 3.968274885307, 4.062649990594, 4.154424823767, 4.234424755172, HF - 8 4.312075064027, 4.357074974023, 4.403724949330, 4.448899984751, HF - 9 4.493000220384, 4.536400144282, 4.590125123522, 4.639225175607, HF - A 4.675025202534, 4.712149684099, 4.787975302072, 4.856424851296, HF - B 4.923374845812, 5.081550260168, 5.195899894716, 5.313999741546, HF - C 5.426224977355, 5.542174597948, 5.724900380576, 5.876924683025, HF - D 5.952575321834, 6.000000000000, 9*0.0D+00/ HF - DATA K_HF/ 40422 - 1 4.64717759D-05, 5.86043066D-02, 1.45717442D-01, 3.66940351D-01, HF - 2 9.07037336D-01, 2.15018409D+00, 3.34132539D+00, 4.50785891D+00, HF - 3 5.11629902D+00, 5.66888958D+00, 6.54440838D+00, 7.27259172D+00, HF - 4 7.88173666D+00, 8.39351219D+00, 8.84369058D+00, 9.22834596D+00, HF - 5 9.60640319D+00, 9.96788841D+00, 1.02717763D+01, 1.07467368D+01, HF - 6 1.09014892D+01, 1.10443449D+01, 1.12725359D+01, 1.13776604D+01, HF - 7 1.14421558D+01, 1.14804954D+01, 1.15096051D+01, 1.15390832D+01, HF - 8 1.15937296D+01, 1.16530658D+01, 1.17495873D+01, 1.18857995D+01, HF - 9 1.20621847D+01, 1.22734220D+01, 1.25713715D+01, 1.28600320D+01, HF - A 1.30708254D+01, 1.32844308D+01, 1.36938241D+01, 1.40263881D+01, HF - B 1.43177063D+01, 1.48911861D+01, 1.52274360D+01, 1.55256293D+01, HF - C 1.57756934D+01, 1.60099424D+01, 1.63461728D+01, 1.66064342D+01, HF - D 1.67316217D+01, 1.68089873D+01, 9*0.0D+00/ HF - DATA TK_NaH/ 40422 - 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019399965286, NaH - 2 1.049550166139, 1.127050043503, 1.219674853336, 1.324924838431, NaH - 3 1.396350002955, 1.468250074431, 1.606650046743, 1.754375098313, NaH - 4 1.905100205425, 2.031925143077, 2.167074621454, 2.285674995114, NaH - 5 2.406600069213, 2.597349877287, 2.845300204581, 3.138500019518, NaH - 6 3.328600167691, 3.426574936482, 3.522924971808, 3.611374942174, NaH - 7 3.698400090422, 3.772325051956, 3.823949973567, 3.870750048119, NaH - 8 3.907850209532, 3.943200010938, 3.992525312423, 4.046249859958, NaH - 9 4.099525292209, 4.149449715174, 4.188574827144, 4.230674676028, NaH - A 4.278624971102, 4.340350080848, 4.377349610310, 4.420424991508, NaH - B 4.475650264369, 4.547299709766, 4.602449966965, 4.664874978616, NaH - C 4.729849552294, 4.796749783581, 4.926199995591, 5.026499937170, NaH - D 5.129950117091, 5.241150012099, 5.345250230172, 5.541949634622, NaH - E 5.725075390842, 5.894875418305, 5.958925227007, 6.000000000000, NaH - F 3*0.0D+00/ NaH - DATA K_NaH/ 40422 - 1 -1.54399171D-05, 4.97272203D-02, 1.21754072D-01, 3.06023632D-01, NaH - 2 7.57797676D-01, 1.79815246D+00, 2.84543274D+00, 3.82550183D+00, NaH - 3 4.38724966D+00, 4.88309082D+00, 5.67866980D+00, 6.35188136D+00, NaH - 4 6.90471679D+00, 7.29428002D+00, 7.65401818D+00, 7.93443886D+00, NaH - 5 8.19435636D+00, 8.56090792D+00, 8.96061349D+00, 9.31617382D+00, NaH - 6 9.48217599D+00, 9.54779119D+00, 9.59795186D+00, 9.63255026D+00, NaH - 7 9.66245061D+00, 9.69949132D+00, 9.74778315D+00, 9.82145649D+00, NaH - 8 9.90573239D+00, 1.00071777D+01, 1.01750837D+01, 1.03753989D+01, NaH - 9 1.05747956D+01, 1.07536766D+01, 1.08869586D+01, 1.10248410D+01, NaH - A 1.11792024D+01, 1.13861070D+01, 1.15218577D+01, 1.16957201D+01, NaH - B 1.19433847D+01, 1.22909476D+01, 1.25620463D+01, 1.28590866D+01, NaH - C 1.31498961D+01, 1.34272402D+01, 1.39045492D+01, 1.42309171D+01, NaH - D 1.45393572D+01, 1.48487156D+01, 1.51228607D+01, 1.56057015D+01, NaH - E 1.60149150D+01, 1.63623673D+01, 1.64864893D+01, 1.65643262D+01, NaH - F 3*0.0D+00/ NaH - DATA TK_MgH/ 40422 - 1 1.000000000000, 1.007550192046, 1.019224962591, 1.049125156662, MgH - 2 1.126000026113, 1.217475208972, 1.321350189320, 1.464250134954, MgH - 3 1.602399951602, 1.748674967951, 1.900375089365, 2.044599999295, MgH - 4 2.199549866925, 2.340900006345, 2.484199796136, 2.683775151494, MgH - 5 2.929875266480, 3.242000195489, 3.369574965250, 3.489299873433, MgH - 6 3.565874755039, 3.643150060723, 3.740224814940, 3.832175391975, MgH - 7 3.875324934620, 3.913475225442, 3.998100319090, 4.040374905009, MgH - 8 4.082650429017, 4.157875205994, 4.191499894577, 4.227999872920, MgH - 9 4.288600182508, 4.357199999206, 4.421374836899, 4.474850337835, MgH - A 4.543949857574, 4.596350030998, 4.656875124350, 4.727200007648, MgH - B 4.799074990011, 4.950574929978, 5.055025311221, 5.180125293109, MgH - C 5.299575089331, 5.424125007352, 5.538275245751, 5.652225080682, MgH - D 5.856374826761, 5.944099842698, 6.000000000000, 8*0.0D+00/ MgH - DATA K_MgH/ 40422 - 1 1.41780420D-05, 1.11565459D-01, 2.80655914D-01, 6.95581785D-01, MgH - 2 1.65301422D+00, 2.61590698D+00, 3.52068353D+00, 4.51201775D+00, MgH - 3 5.26246699D+00, 5.89655516D+00, 6.42928242D+00, 6.85177800D+00, MgH - 4 7.24110696D+00, 7.55457292D+00, 7.84290891D+00, 8.20542960D+00, MgH - 5 8.58820987D+00, 8.95545838D+00, 9.06608318D+00, 9.14625103D+00, MgH - 6 9.18344111D+00, 9.20972396D+00, 9.23199756D+00, 9.25544898D+00, MgH - 7 9.27378187D+00, 9.29812662D+00, 9.40056290D+00, 9.48812009D+00, MgH - 8 9.60344413D+00, 9.86478736D+00, 9.99644651D+00, 1.01449467D+01, MgH - 9 1.04009859D+01, 1.07109874D+01, 1.10327344D+01, 1.13255252D+01, MgH - A 1.17212589D+01, 1.20192508D+01, 1.23484424D+01, 1.27022203D+01, MgH - B 1.30290112D+01, 1.36117477D+01, 1.39448061D+01, 1.42891332D+01, MgH - C 1.45773236D+01, 1.48481606D+01, 1.50775694D+01, 1.52936192D+01, MgH - D 1.56579441D+01, 1.58078821D+01, 1.59018050D+01, 8*0.0D+00/ MgH - DATA TK_AlH/ 40422 - 1 1.000000000000, 1.003225061738, 1.008100196847, 1.020649986042, AlH - 2 1.052774765548, 1.135375171143, 1.231525058422, 1.340575172450, AlH - 3 1.431199845939, 1.521124999707, 1.619024871142, 1.712200103064, AlH - 4 1.786049862150, 1.860975151768, 2.007049778818, 2.332475464652, AlH - 5 2.449999803002, 2.574524900183, 2.756224905490, 2.960474962179, AlH - 6 3.111149901033, 3.249600070874, 3.454525007016, 3.580950132587, AlH - 7 3.693100030078, 3.772724984642, 3.853374810355, 3.915499881774, AlH - 8 3.972374865215, 4.013249974075, 4.055850162482, 4.120650010444, AlH - 9 4.178149915450, 4.231624887927, 4.288175255751, 4.352025054051, AlH - A 4.401925037756, 4.437949934609, 4.474025165796, 4.517649950800, AlH - B 4.568075009394, 4.633099811406, 4.698800012203, 4.772924956029, AlH - C 4.847949929630, 4.998825193322, 5.108774858081, 5.223450042632, AlH - D 5.358549889901, 5.481649883888, 5.646650170321, 5.800675078408, AlH - E 5.921249872578, 5.969475156777, 6.000000000000, 4*0.0D+00/ AlH - DATA K_AlH/ 40422 - 1 -2.00540594D-05, 5.26352421D-02, 1.31551220D-01, 3.31038050D-01, AlH - 2 8.18507676D-01, 1.93307517D+00, 3.01616688D+00, 4.02118564D+00, AlH - 3 4.71354335D+00, 5.30001848D+00, 5.84996656D+00, 6.30800154D+00, AlH - 4 6.63595123D+00, 6.94287992D+00, 7.47927780D+00, 8.44128572D+00, AlH - 5 8.72743562D+00, 9.00390704D+00, 9.36466635D+00, 9.71092962D+00, AlH - 6 9.92449841D+00, 1.00899343D+01, 1.02841302D+01, 1.03742188D+01, AlH - 7 1.04337653D+01, 1.04658322D+01, 1.04963100D+01, 1.05274661D+01, AlH - 8 1.05721996D+01, 1.06200066D+01, 1.06879580D+01, 1.08302995D+01, AlH - 9 1.09926085D+01, 1.11674700D+01, 1.13738306D+01, 1.16372276D+01, AlH - A 1.18715176D+01, 1.20571843D+01, 1.22549600D+01, 1.25046763D+01, AlH - B 1.27983189D+01, 1.31696822D+01, 1.35244010D+01, 1.38930027D+01, AlH - C 1.42310920D+01, 1.48155357D+01, 1.51753999D+01, 1.55049476D+01, AlH - D 1.58470941D+01, 1.61260684D+01, 1.64644652D+01, 1.67541565D+01, AlH - E 1.69683914D+01, 1.70516847D+01, 1.71038021D+01, 4*0.0D+00/ AlH - DATA TK_SiH/ 40422 - 1 1.000000000000, 1.008100196847, 1.020674986485, 1.052849767287, SiH - 2 1.135175204992, 1.236000143010, 1.357625096151, 1.438775028652, SiH - 3 1.519324951094, 1.612875126041, 1.699149960907, 1.823575070548, SiH - 4 1.935074951633, 2.045400015034, 2.156350040316, 2.334950035914, SiH - 5 2.625449925796, 2.812999930409, 3.056100114398, 3.210050014404, SiH - 6 3.344525185707, 3.461624770288, 3.566974992497, 3.717224775300, SiH - 7 3.799024981961, 3.877724623182, 3.958750260095, 4.016975024902, SiH - 8 4.084550120311, 4.139550245709, 4.201350095614, 4.244125054043, SiH - 9 4.286425144804, 4.390425284413, 4.425850041807, 4.460649940244, SiH - A 4.505425038828, 4.554875279290, 4.606024762505, 4.656325008845, SiH - B 4.733899838685, 4.804300161566, 4.963824899372, 5.071575030337, SiH - C 5.191249851063, 5.310225367091, 5.430400220286, 5.646075268250, SiH - D 5.881949792864, 5.952775289824, 6.000000000000, 8*0.0D+00/ SiH - DATA K_SiH/ 40422 - 1 -4.55551640D-05, 1.13772080D-01, 2.86922753D-01, 7.11075403D-01, SiH - 2 1.68334245D+00, 2.68454391D+00, 3.67284104D+00, 4.22971927D+00, SiH - 3 4.72067562D+00, 5.23045929D+00, 5.65494371D+00, 6.20597117D+00, SiH - 4 6.65021499D+00, 7.05172899D+00, 7.42185515D+00, 7.95337747D+00, SiH - 5 8.67393354D+00, 9.06324984D+00, 9.48648445D+00, 9.70601369D+00, SiH - 6 9.86978557D+00, 9.99448581D+00, 1.00940158D+01, 1.02129625D+01, SiH - 7 1.02630571D+01, 1.03004762D+01, 1.03327039D+01, 1.03604304D+01, SiH - 8 1.04143622D+01, 1.04911728D+01, 1.06252369D+01, 1.07482165D+01, SiH - 9 1.08916653D+01, 1.13286280D+01, 1.15038535D+01, 1.16867010D+01, SiH - A 1.19321027D+01, 1.22068438D+01, 1.24845940D+01, 1.27439892D+01, SiH - B 1.31093452D+01, 1.34027315D+01, 1.39495495D+01, 1.42475107D+01, SiH - C 1.45322824D+01, 1.47822215D+01, 1.50121855D+01, 1.53902666D+01, SiH - D 1.57756594D+01, 1.58880820D+01, 1.59624518D+01, 8*0.0D+00/ SiH - DATA TK_PH/ 40422 - 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019674969522, PH - 2 1.050250134473, 1.128850089166, 1.222349824124, 1.328949906651, PH - 3 1.401450123414, 1.474749889169, 1.614174920931, 1.760550147069, PH - 4 1.915449972354, 2.073625040171, 2.237200118171, 2.393875215706, PH - 5 2.571374995118, 2.709250173069, 2.841574892601, 3.089975133994, PH - 6 3.227424978907, 3.360599767968, 3.497875347719, 3.627174625516, PH - 7 3.728549788561, 3.848174989185, 3.931375076614, 4.020750348251, PH - 8 4.103924727534, 4.182399901912, 4.234474746655, 4.287575359152, PH - 9 4.340075123501, 4.393225081612, 4.453200224465, 4.502724633847, PH - A 4.553299943333, 4.627674630254, 4.709725095628, 4.784574914490, PH - B 4.857450073218, 5.021000293921, 5.144500357345, 5.273999789807, PH - C 5.397749993762, 5.524424723245, 5.711899725282, 5.856899942430, PH - D 5.945649831852, 6.000000000000, 9*0.0D+00/ PH - DATA K_PH/ 40422 - 1 1.81876671D-05, 5.07762209D-02, 1.24882258D-01, 3.14082084D-01, PH - 2 7.77176032D-01, 1.84133921D+00, 2.90452909D+00, 3.90004161D+00, PH - 3 4.47039004D+00, 4.97482466D+00, 5.77299117D+00, 6.43761930D+00, PH - 4 7.00300059D+00, 7.47737734D+00, 7.89198735D+00, 8.23891066D+00, PH - 5 8.59126304D+00, 8.84354772D+00, 9.07086525D+00, 9.45275049D+00, PH - 6 9.63275302D+00, 9.78284121D+00, 9.91309195D+00, 1.00184157D+01, PH - 7 1.00940014D+01, 1.01766481D+01, 1.02288704D+01, 1.02824732D+01, PH - 8 1.03409051D+01, 1.04267469D+01, 1.05172350D+01, 1.06500798D+01, PH - 9 1.08296970D+01, 1.10632446D+01, 1.13827971D+01, 1.16778857D+01, PH - A 1.19920222D+01, 1.24494070D+01, 1.29204260D+01, 1.33083804D+01, PH - B 1.36469824D+01, 1.42832748D+01, 1.46738292D+01, 1.50233590D+01, PH - C 1.53157131D+01, 1.55847998D+01, 1.59448626D+01, 1.62024548D+01, PH - D 1.63539266D+01, 1.64448799D+01, 9*0.0D+00/ PH - DATA TK_HS/ 40422 - 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020074975856, HS - 2 1.051299959331, 1.131525150993, 1.226374923741, 1.336150066855, HS - 3 1.478074964571, 1.615249795842, 1.766774910478, 1.921875120607, HS - 4 2.079425026880, 2.234724721912, 2.389325197072, 2.535399938332, HS - 5 2.670774948433, 2.804025084284, 3.031024961884, 3.227449974625, HS - 6 3.422299703687, 3.522150103803, 3.629700056093, 3.781525062846, HS - 7 3.887549812205, 3.979049711705, 4.071475021901, 4.154874749489, HS - 8 4.235199700273, 4.278574979563, 4.324024962647, 4.368975053608, HS - 9 4.411025070516, 4.456225191170, 4.512274847188, 4.561900110743, HS - A 4.635050213320, 4.711824739701, 4.787800330668, 4.862600185883, HS - B 5.041799673275, 5.144825424814, 5.252524573503, 5.380250079540, HS - C 5.496025091137, 5.656274998473, 5.806725020971, 5.923549879485, HS - D 5.970375202893, 6.000000000000, 9*0.0D+00/ HS - DATA K_HS/ 40422 - 1 2.22602280D-05, 5.23896579D-02, 1.29301322D-01, 3.25630721D-01, HS - 2 8.07098660D-01, 1.91705866D+00, 3.02512326D+00, 4.08124893D+00, HS - 3 5.16486367D+00, 5.98422613D+00, 6.69991201D+00, 7.28502812D+00, HS - 4 7.77344705D+00, 8.18608453D+00, 8.55536340D+00, 8.88065989D+00, HS - 5 9.16663557D+00, 9.43401250D+00, 9.85028678D+00, 1.01578957D+01, HS - 6 1.04080421D+01, 1.05164687D+01, 1.06198301D+01, 1.07403498D+01, HS - 7 1.08020287D+01, 1.08392527D+01, 1.08690854D+01, 1.09063843D+01, HS - 8 1.09829777D+01, 1.10575062D+01, 1.11720343D+01, 1.13284532D+01, HS - 9 1.15147170D+01, 1.17527489D+01, 1.20857510D+01, 1.23968703D+01, HS - A 1.28526869D+01, 1.33023384D+01, 1.37069298D+01, 1.40648571D+01, HS - B 1.47798961D+01, 1.51183338D+01, 1.54296982D+01, 1.57557560D+01, HS - C 1.60206611D+01, 1.63524415D+01, 1.66376301D+01, 1.68465994D+01, HS - D 1.69279789D+01, 1.69788626D+01, 9*0.0D+00/ HS - DATA TK_HCl/ 40422 - 1 1.000000000000, 1.003350064949, 1.008475200121, 1.021625003315, HCl - 2 1.055274825951, 1.141699907766, 1.245849897074, 1.362650156567, HCl - 3 1.442750121947, 1.522800047355, 1.674575188370, 1.834725053712, HCl - 4 1.998774973198, 2.144025246181, 2.308575121567, 2.476775082049, HCl - 5 2.647100098299, 2.771950148637, 2.889950339154, 3.161725207173, HCl - 6 3.318025014797, 3.465475062142, 3.693549952930, 3.928449989112, HCl - 7 4.019725414227, 4.109874677473, 4.186200226647, 4.224875348441, HCl - 8 4.261774921915, 4.297399656174, 4.336099859799, 4.374075145428, HCl - 9 4.410825028375, 4.484999664040, 4.549825165661, 4.620750035634, HCl - A 4.691224852902, 4.763925106124, 4.835924884822, 5.002099654107, HCl - B 5.130774989423, 5.263600043589, 5.396175264771, 5.539400054477, HCl - C 5.729824587740, 5.906600078107, 6.000000000000, 12*0.0D+00/ HCl - DATA K_HCl/ 40422 - 1 -3.01349842D-05, 5.88396944D-02, 1.48092240D-01, 3.72729933D-01, HCl - 2 9.20027876D-01, 2.16145601D+00, 3.39267148D+00, 4.50202488D+00, HCl - 3 5.13168304D+00, 5.67504962D+00, 6.51930072D+00, 7.21392589D+00, HCl - 4 7.78044505D+00, 8.19672353D+00, 8.60136293D+00, 8.96593911D+00, HCl - 5 9.30542065D+00, 9.54351861D+00, 9.76192866D+00, 1.02266594D+01, HCl - 6 1.04558844D+01, 1.06408061D+01, 1.08664109D+01, 1.10187407D+01, HCl - 7 1.10533740D+01, 1.10771614D+01, 1.10979549D+01, 1.11152749D+01, HCl - 8 1.11421915D+01, 1.11837474D+01, 1.12530744D+01, 1.13504812D+01, HCl - 9 1.14731273D+01, 1.17878099D+01, 1.20990619D+01, 1.24372741D+01, HCl - A 1.27489944D+01, 1.30374198D+01, 1.32902962D+01, 1.37703669D+01, HCl - B 1.40696292D+01, 1.43362099D+01, 1.45752941D+01, 1.48155331D+01, HCl - C 1.51192752D+01, 1.53932528D+01, 1.55363659D+01, 12*0.0D+00/ HCl - DATA TK_KH/ 40422 - 1 1.000000000000, 1.007325185711, 1.018649953735, 1.047650123772, KH - 2 1.122174946824, 1.210775044036, 1.311649977979, 1.447375238994, KH - 3 1.578724885435, 1.720299796664, 1.863824969440, 1.984550123489, KH - 4 2.115799926887, 2.234949684132, 2.362625160538, 2.521700166849, KH - 5 2.722049935518, 2.895500368727, 3.092424763633, 3.231749904645, KH - 6 3.373025324180, 3.474825344833, 3.558750146864, 3.643975231488, KH - 7 3.704500009575, 3.775024624595, 3.827475332427, 3.868200198083, KH - 8 3.905674880316, 3.962449612233, 4.009075037633, 4.065099590220, KH - 9 4.119299988514, 4.181350077421, 4.239299905584, 4.333450311774, KH - A 4.370299937349, 4.411425154798, 4.446550015320, 4.479499638032, KH - B 4.555525214586, 4.611174918047, 4.669124894927, 4.736224913265, KH - C 4.804250150792, 4.946374997980, 5.035925055181, 5.133925002112, KH - D 5.373850202256, 5.580325007197, 5.771550183991, 5.909999857789, KH - E 5.964900130551, 6.000000000000, 5*0.0D+00/ KH - DATA K_KH/ 40422 - 1 2.48850181D-05, 1.09538898D-01, 2.75613079D-01, 6.83619454D-01, KH - 2 1.62768324D+00, 2.58097645D+00, 3.48360096D+00, 4.45835311D+00, KH - 3 5.20392567D+00, 5.84830973D+00, 6.37897266D+00, 6.75540062D+00, KH - 4 7.11112458D+00, 7.39758534D+00, 7.67492669D+00, 7.98497779D+00, KH - 5 8.32208022D+00, 8.56458623D+00, 8.78642847D+00, 8.91180747D+00, KH - 6 9.01312993D+00, 9.06941909D+00, 9.10675923D+00, 9.14400869D+00, KH - 7 9.18092010D+00, 9.25570477D+00, 9.34934187D+00, 9.44997181D+00, KH - 8 9.56342783D+00, 9.76472950D+00, 9.94573952D+00, 1.01692010D+01, KH - 9 1.03832617D+01, 1.06210975D+01, 1.08376253D+01, 1.11994825D+01, KH - A 1.13548810D+01, 1.15429802D+01, 1.17164015D+01, 1.18882083D+01, KH - B 1.23029928D+01, 1.26068278D+01, 1.29117307D+01, 1.32436721D+01, KH - C 1.35552344D+01, 1.41320941D+01, 1.44526400D+01, 1.47728654D+01, KH - D 1.54503781D+01, 1.59406603D+01, 1.63398134D+01, 1.66048442D+01, KH - E 1.67056072D+01, 1.67689259D+01, 5*0.0D+00/ KH - DATA TK_CaH/ 40422 - 1 1.000000000000, 1.007500191610, 1.019074960281, 1.048750148300, CaH - 2 1.124925007962, 1.216025166112, 1.319550153750, 1.458124989593, CaH - 3 1.591375189283, 1.735300144420, 1.886874906185, 2.048749921764, CaH - 4 2.228624764677, 2.388750074033, 2.543024654622, 2.812425026243, CaH - 5 2.957750414416, 3.102025029916, 3.323999968769, 3.413600198698, CaH - 6 3.503749843691, 3.595650157335, 3.696475025955, 3.769300311951, CaH - 7 3.851625095567, 3.907450258352, 3.967099784536, 4.048424848297, CaH - 8 4.095050243233, 4.146025281369, 4.188724801591, 4.233524908488, CaH - 9 4.281925156548, 4.344325130075, 4.383424894561, 4.426649910315, CaH - A 4.478549793934, 4.550350142341, 4.607975010607, 4.670974920711, CaH - B 4.737200129720, 4.805175282263, 4.935175401180, 5.049075001678, CaH - C 5.175975008074, 5.298199807917, 5.426050008343, 5.656249993073, CaH - D 5.855799700076, 5.943999859342, 6.000000000000, 8*0.0D+00/ CaH - DATA K_CaH/ 40422 - 1 -2.29999598D-05, 1.08645963D-01, 2.73084005D-01, 6.77219533D-01, CaH - 2 1.60950281D+00, 2.55341358D+00, 3.44221315D+00, 4.39440287D+00, CaH - 3 5.11746866D+00, 5.74431502D+00, 6.27980925D+00, 6.75216270D+00, CaH - 4 7.19429258D+00, 7.53778124D+00, 7.83642968D+00, 8.28997055D+00, CaH - 5 8.49555650D+00, 8.67159826D+00, 8.89202702D+00, 8.96571303D+00, CaH - 6 9.03312028D+00, 9.09986126D+00, 9.18448779D+00, 9.26700072D+00, CaH - 7 9.40209601D+00, 9.53104803D+00, 9.70652465D+00, 9.99236898D+00, CaH - 8 1.01665447D+01, 1.03562087D+01, 1.05116331D+01, 1.06714265D+01, CaH - 9 1.08436860D+01, 1.10764205D+01, 1.12355812D+01, 1.14275444D+01, CaH - A 1.16789265D+01, 1.20480118D+01, 1.23441528D+01, 1.26538779D+01, CaH - B 1.29564698D+01, 1.32404119D+01, 1.37133842D+01, 1.40648223D+01, CaH - C 1.44040765D+01, 1.46923737D+01, 1.49647800D+01, 1.54050206D+01, CaH - D 1.57536022D+01, 1.59013306D+01, 1.59936034D+01, 8*0.0D+00/ CaH - DATA TK_TiH/ 40422 - 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, TiH - 2 1.051924855080, 1.132800177500, 1.228349967356, 1.342250196444, TiH - 3 1.467500200522, 1.606550045345, 1.768724947493, 1.932524884699, TiH - 4 2.050100181049, 2.165324889853, 2.285750010887, 2.397000114829, TiH - 5 2.562100072046, 2.741725145956, 2.895750327551, 3.076100049975, TiH - 6 3.246200140563, 3.452625306369, 3.529424829019, 3.602799921094, TiH - 7 3.751724704591, 3.860274723106, 3.961174838352, 4.085150021690, TiH - 8 4.172049732911, 4.216724864932, 4.260200181627, 4.324099950443, TiH - 9 4.384275070562, 4.424450065421, 4.464400036300, 4.519700408910, TiH - A 4.579200057719, 4.643625153729, 4.705850105649, 4.779674787970, TiH - B 4.855249596898, 5.013174952526, 5.119549963617, 5.231074768095, TiH - C 5.364999772776, 5.490574889350, 5.654599789666, 5.804950296310, TiH - D 5.922949753078, 5.970125245770, 6.000000000000, 8*0.0D+00/ TiH - DATA K_TiH/ 40422 - 1 -3.79176136D-05, 5.01841066D-02, 1.24539233D-01, 3.13672974D-01, TiH - 2 7.77503445D-01, 1.84421953D+00, 2.91198300D+00, 3.96210091D+00, TiH - 3 4.89348932D+00, 5.71325212D+00, 6.45446261D+00, 7.03683874D+00, TiH - 4 7.38532747D+00, 7.68937152D+00, 7.97974225D+00, 8.22890666D+00, TiH - 5 8.56651168D+00, 8.88047078D+00, 9.09280732D+00, 9.26881828D+00, TiH - 6 9.37209887D+00, 9.44867544D+00, 9.47381338D+00, 9.50133471D+00, TiH - 7 9.58679734D+00, 9.69315314D+00, 9.83582605D+00, 1.00687716D+01, TiH - 8 1.02637568D+01, 1.03734678D+01, 1.04882036D+01, 1.06786646D+01, TiH - 9 1.08940779D+01, 1.10619714D+01, 1.12471089D+01, 1.15250824D+01, TiH - A 1.18362962D+01, 1.21691806D+01, 1.24754611D+01, 1.28129715D+01, TiH - B 1.31280457D+01, 1.36962577D+01, 1.40220270D+01, 1.43253503D+01, TiH - C 1.46495339D+01, 1.49234559D+01, 1.52495476D+01, 1.55259737D+01, TiH - D 1.57321844D+01, 1.58125677D+01, 1.58629506D+01, 8*0.0D+00/ TiH - DATA TK_CrH/ 40422 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, CrH - 2 1.050525088603, 1.129550108978, 1.224199876752, 1.331199958811, CrH - 3 1.402900152656, 1.475749910615, 1.614199916987, 1.762724824981, CrH - 4 1.916699991979, 2.066049816660, 2.226675091575, 2.377499580731, CrH - 5 2.526574947480, 2.714700096839, 2.922924750180, 3.035274898097, CrH - 6 3.151549950933, 3.251299785651, 3.394100265634, 3.488924935977, CrH - 7 3.607400054893, 3.707875380063, 3.845475190194, 3.895875311041, CrH - 8 3.953100237356, 4.020700356540, 4.089950154162, 4.180725181891, CrH - 9 4.223975155299, 4.265325286788, 4.324949812123, 4.384025018797, CrH - A 4.424124996819, 4.464074966379, 4.519000252482, 4.578500168578, CrH - B 4.641325114572, 4.701675171019, 4.773774812174, 4.847399847795, CrH - C 5.002374608811, 5.110799823425, 5.224175198219, 5.361600003334, CrH - D 5.485024669357, 5.649799640091, 5.800600091150, 5.921349855433, CrH - E 5.969525167295, 6.000000000000, 5*0.0D+00/ CrH - DATA K_CrH/ 40422 - 1 -4.89633055D-06, 4.93368659D-02, 1.21768331D-01, 3.06847952D-01, CrH - 2 7.59620625D-01, 1.79991215D+00, 2.84601242D+00, 3.81705940D+00, CrH - 3 4.36605159D+00, 4.85504892D+00, 5.63019051D+00, 6.29064108D+00, CrH - 4 6.84191275D+00, 7.28487056D+00, 7.69056945D+00, 8.02458917D+00, CrH - 5 8.32290653D+00, 8.66413289D+00, 8.99551580D+00, 9.15126514D+00, CrH - 6 9.29476059D+00, 9.40508415D+00, 9.55015675D+00, 9.64354189D+00, CrH - 7 9.75716520D+00, 9.84862879D+00, 9.98853659D+00, 1.00557101D+01, CrH - 8 1.01477486D+01, 1.02786975D+01, 1.04341036D+01, 1.06607813D+01, CrH - 9 1.07763708D+01, 1.08929334D+01, 1.10778976D+01, 1.12920687D+01, CrH - A 1.14594799D+01, 1.16432361D+01, 1.19157723D+01, 1.22215778D+01, CrH - B 1.25395033D+01, 1.28300617D+01, 1.31524613D+01, 1.34529123D+01, CrH - C 1.39999620D+01, 1.43262349D+01, 1.46292162D+01, 1.49563300D+01, CrH - D 1.52218861D+01, 1.55463039D+01, 1.58216301D+01, 1.60314848D+01, CrH - E 1.61131604D+01, 1.61643101D+01, 5*0.0D+00/ CrH - DATA TK_MnH/ 40422 - 1 1.000000000000, 1.007525191828, 1.019124961051, 1.048900151645, MnH - 2 1.125325014933, 1.216800189020, 1.320575173988, 1.459525016941, MnH - 3 1.592425205344, 1.735350145567, 1.888024810048, 2.058300067163, MnH - 4 2.243225178564, 2.409324962477, 2.569999700812, 2.709900071663, MnH - 5 2.898424879102, 3.035775004467, 3.177674795286, 3.413200262118, MnH - 6 3.541474706158, 3.613575007300, 3.686750132815, 3.821474999976, MnH - 7 3.877299607276, 3.938799801078, 4.032400261509, 4.106024758636, MnH - 8 4.174600108610, 4.222974940696, 4.264050134957, 4.329450015284, MnH - 9 4.373400261286, 4.415799836491, 4.457425452164, 4.520525379049, MnH - A 4.587324650456, 4.636849920206, 4.685775303385, 4.760525134618, MnH - B 4.825974998483, 4.985899835197, 5.081500249260, 5.185725293905, MnH - C 5.311425170509, 5.432149942606, 5.644525349720, 5.807599914110, MnH - D 5.928024882946, 5.971799958498, 6.000000000000, 8*0.0D+00/ MnH - DATA K_MnH/ 40422 - 1 -3.10235780D-05, 1.15247555D-01, 2.89447253D-01, 7.17892456D-01, MnH - 2 1.70496563D+00, 2.70310766D+00, 3.63906294D+00, 4.63886676D+00, MnH - 3 5.39141812D+00, 6.03904869D+00, 6.59747857D+00, 7.10639307D+00, MnH - 4 7.56668545D+00, 7.92497149D+00, 8.23683804D+00, 8.48513824D+00, MnH - 5 8.78352580D+00, 8.97152528D+00, 9.13849931D+00, 9.35599342D+00, MnH - 6 9.44376695D+00, 9.48509121D+00, 9.52559438D+00, 9.62830536D+00, MnH - 7 9.69714206D+00, 9.79924363D+00, 1.00106579D+01, 1.02181327D+01, MnH - 8 1.04347334D+01, 1.05979393D+01, 1.07437029D+01, 1.09957323D+01, MnH - 9 1.11853426D+01, 1.13875465D+01, 1.16040231D+01, 1.19561145D+01, MnH - A 1.23385067D+01, 1.26155503D+01, 1.28778141D+01, 1.32513571D+01, MnH - B 1.35502201D+01, 1.41790923D+01, 1.44973598D+01, 1.48057262D+01, MnH - C 1.51352600D+01, 1.54181975D+01, 1.58594362D+01, 1.61647835D+01, MnH - D 1.63776431D+01, 1.64529663D+01, 1.65009916D+01, 8*0.0D+00/ MnH - DATA TK_FeH/ 40422 - 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, FeH - 2 1.051674896780, 1.132550171010, 1.228649976124, 1.338750125407, FeH - 3 1.411824888608, 1.487075190441, 1.629925109863, 1.784824832418, FeH - 4 1.939150031430, 2.103899727734, 2.248000327680, 2.376199802857, FeH - 5 2.511499983746, 2.669574991784, 2.853249823364, 3.003774851544, FeH - 6 3.153325020336, 3.282025174845, 3.455099953629, 3.613874960359, FeH - 7 3.688549834463, 3.764900310159, 3.885375174473, 4.000299948563, FeH - 8 4.072850174682, 4.200749966408, 4.276724995018, 4.327375309863, FeH - 9 4.375424918595, 4.419624984948, 4.459775087769, 4.525574753201, FeH - A 4.580224977585, 4.641550076647, 4.701875212378, 4.775774770991, FeH - B 4.850250339337, 5.021725164390, 5.210374988945, 5.463899931302, FeH - C 5.629049903060, 5.814449679983, 5.925625081786, 5.971075082839, FeH - D 6.000000000000, 10*0.0D+00/ FeH - DATA K_FeH/ 40422 - 1 -1.29298594D-05, 5.27088731D-02, 1.30962943D-01, 3.30218462D-01, FeH - 2 8.18309212D-01, 1.94426977D+00, 3.07347305D+00, 4.13947684D+00, FeH - 3 4.73679384D+00, 5.27545975D+00, 6.12410595D+00, 6.84475778D+00, FeH - 4 7.40815319D+00, 7.88212276D+00, 8.21905560D+00, 8.47790518D+00, FeH - 5 8.72285701D+00, 8.97903175D+00, 9.22978628D+00, 9.38689363D+00, FeH - 6 9.49413575D+00, 9.55152087D+00, 9.59836148D+00, 9.63684551D+00, FeH - 7 9.66097200D+00, 9.69479248D+00, 9.78096904D+00, 9.92140359D+00, FeH - 8 1.00474008D+01, 1.03407519D+01, 1.05575255D+01, 1.07256946D+01, FeH - 9 1.09095293D+01, 1.11029793D+01, 1.12980570D+01, 1.16458577D+01, FeH - A 1.19453443D+01, 1.22766113D+01, 1.25880106D+01, 1.29439532D+01, FeH - B 1.32730431D+01, 1.39284627D+01, 1.45172629D+01, 1.51548597D+01, FeH - C 1.55057692D+01, 1.58604509D+01, 1.60592187D+01, 1.61382053D+01, FeH - D 1.61878834D+01, 10*0.0D+00/ FeH - DATA TK_CoH/ 40422 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020249978956, CoH - 2 1.051749884270, 1.132650173606, 1.229700006811, 1.339675154123, CoH - 3 1.413699925405, 1.488275070964, 1.629175096849, 1.776350122242, CoH - 4 1.930874845691, 2.096350041815, 2.279824773410, 2.446149924649, CoH - 5 2.602175008705, 2.778374996299, 2.990174804142, 3.292599566413, CoH - 6 3.483399933914, 3.652300125670, 3.738100075045, 3.815624715596, CoH - 7 4.006199905811, 4.117950214725, 4.201800192520, 4.272275087202, CoH - 8 4.328375192358, 4.378424784559, 4.421499816555, 4.459825079402, CoH - 9 4.523024934437, 4.573799997594, 4.628474802891, 4.684475318515, CoH - A 4.758299869320, 4.832500480206, 4.999200131624, 5.097849919046, CoH - B 5.212124668503, 5.325324881232, 5.443749886673, 5.668349715560, CoH - C 5.871125123373, 5.949499899033, 6.000000000000, 12*0.0D+00/ CoH - DATA K_CoH/ 40422 - 1 4.80295762D-06, 5.79095420D-02, 1.43134019D-01, 3.59874781D-01, CoH - 2 8.89963836D-01, 2.10168799D+00, 3.31309583D+00, 4.42989366D+00, CoH - 3 5.05842254D+00, 5.60958686D+00, 6.47052100D+00, 7.17836161D+00, CoH - 4 7.77156654D+00, 8.28765590D+00, 8.76238989D+00, 9.13642870D+00, CoH - 5 9.46076192D+00, 9.81141148D+00, 1.02110995D+01, 1.07232638D+01, CoH - 6 1.10106252D+01, 1.12427047D+01, 1.13550388D+01, 1.14565589D+01, CoH - 7 1.17328914D+01, 1.19341037D+01, 1.21114862D+01, 1.22839349D+01, CoH - 8 1.24454562D+01, 1.26162604D+01, 1.27871006D+01, 1.29567085D+01, CoH - 9 1.32618308D+01, 1.35162798D+01, 1.37865545D+01, 1.40510139D+01, CoH - A 1.43737113D+01, 1.46664911D+01, 1.52212678D+01, 1.54960340D+01, CoH - B 1.57779722D+01, 1.60284833D+01, 1.62682305D+01, 1.66812889D+01, CoH - C 1.70253593D+01, 1.71537191D+01, 1.72354091D+01, 12*0.0D+00/ CoH - DATA TK_NiH/ 40422 - 1 1.000000000000, 1.003275063022, 1.008225197939, 1.021024992685, NiH - 2 1.053724787585, 1.137699816719, 1.232650087825, 1.352274968208, NiH - 3 1.497024925989, 1.654575191636, 1.812099994248, 1.976649931440, NiH - 4 2.122400391438, 2.265300296782, 2.411950266111, 2.605299610872, NiH - 5 2.787500384878, 2.949549884997, 3.317750058916, 3.461199839628, NiH - 6 3.578900114448, 3.661400149993, 3.746225141560, 3.865524896465, NiH - 7 4.005824966537, 4.110249711926, 4.177599800210, 4.239924804962, NiH - 8 4.369899889818, 4.414275088265, 4.456275202045, 4.521500199088, NiH - 9 4.573899980680, 4.630774992460, 4.688499844283, 4.765050330485, NiH - A 4.842374757680, 5.015825195590, 5.113200073212, 5.227275015462, NiH - B 5.337999733641, 5.455350002667, 5.672774713502, 5.860999867154, NiH - C 5.946149938738, 6.000000000000, 13*0.0D+00/ NiH - DATA K_NiH/ 40422 - 1 -2.82655699D-05, 5.21540500D-02, 1.30388764D-01, 3.29225342D-01, NiH - 2 8.15335132D-01, 1.93260555D+00, 3.00034641D+00, 4.10562653D+00, NiH - 3 5.16345937D+00, 6.05552795D+00, 6.75506949D+00, 7.34713001D+00, NiH - 4 7.79353378D+00, 8.18213641D+00, 8.54157218D+00, 8.96305536D+00, NiH - 5 9.31198502D+00, 9.58807005D+00, 1.01039412D+01, 1.02614385D+01, NiH - 6 1.03706689D+01, 1.04353710D+01, 1.04916693D+01, 1.05603574D+01, NiH - 7 1.06612247D+01, 1.07887394D+01, 1.09068168D+01, 1.10446421D+01, NiH - 8 1.14464578D+01, 1.16302450D+01, 1.18265011D+01, 1.21617565D+01, NiH - 9 1.24421416D+01, 1.27425511D+01, 1.30337592D+01, 1.33909532D+01, NiH - A 1.37160599D+01, 1.43281870D+01, 1.46145181D+01, 1.49109952D+01, NiH - B 1.51680751D+01, 1.54160386D+01, 1.58300898D+01, 1.61582146D+01, NiH - C 1.63006674D+01, 1.63893080D+01, 13*0.0D+00/ NiH - DATA TK_CuH/ 40422 - 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020199978070, CuH - 2 1.051624905120, 1.132375167312, 1.228949984891, 1.337825096691, CuH - 3 1.412749907456, 1.488675004055, 1.633325194699, 1.786774880301, CuH - 4 1.943200135818, 2.083450305035, 2.230074563766, 2.369999887941, CuH - 5 2.522525026363, 2.643175076788, 2.755075107121, 3.058200036595, CuH - 6 3.177799821833, 3.292974646532, 3.413550206626, 3.576000022163, CuH - 7 3.686425188772, 3.791349747976, 3.865174821986, 3.936475190814, CuH - 8 3.993850083398, 4.060900264365, 4.111349952258, 4.170649976119, CuH - 9 4.260650107423, 4.335599944180, 4.391775051603, 4.430700189082, CuH - A 4.469250119514, 4.517749973147, 4.571825074120, 4.642549927063, CuH - B 4.715949994343, 4.783025167947, 4.849550282300, 4.995925074096, CuH - C 5.105224583897, 5.219850245256, 5.330550038816, 5.446750071385, CuH - D 5.669549974734, 5.879950090012, 5.952600317832, 6.000000000000, CuH - E 7*0.0D+00/ CuH - DATA K_CuH/ 40422 - 1 -2.70655421D-05, 5.26462183D-02, 1.30788133D-01, 3.29142680D-01, CuH - 2 8.14305175D-01, 1.92519102D+00, 3.03503694D+00, 4.05707765D+00, CuH - 3 4.64689014D+00, 5.16737491D+00, 5.98713120D+00, 6.67112265D+00, CuH - 4 7.22951935D+00, 7.64586390D+00, 8.02049414D+00, 8.33630681D+00, CuH - 5 8.64722547D+00, 8.87449727D+00, 9.07247836D+00, 9.54020033D+00, CuH - 6 9.69255809D+00, 9.82125902D+00, 9.93914839D+00, 1.00817867D+01, CuH - 7 1.01762595D+01, 1.02615114D+01, 1.03134879D+01, 1.03569394D+01, CuH - 8 1.03924019D+01, 1.04470024D+01, 1.05072769D+01, 1.06075392D+01, CuH - 9 1.08262136D+01, 1.10715618D+01, 1.12984761D+01, 1.14783120D+01, CuH - A 1.16720356D+01, 1.19304248D+01, 1.22250742D+01, 1.26006289D+01, CuH - B 1.29627578D+01, 1.32634859D+01, 1.35332590D+01, 1.40390952D+01, CuH - C 1.43540221D+01, 1.46422184D+01, 1.48905306D+01, 1.51282640D+01, CuH - D 1.55408524D+01, 1.58988354D+01, 1.60179892D+01, 1.60948151D+01, CuH - E 7*0.0D+00/ CuH - DATA TK_ZnH/ 40422 - 1 1.000000000000, 1.007400188239, 1.018849956815, 1.048175135479, ZnH - 2 1.123499977791, 1.212950115128, 1.315175070924, 1.454824918373, ZnH - 3 1.589000136500, 1.730600035685, 1.879150103251, 2.033525097038, ZnH - 4 2.196024919386, 2.349900367050, 2.503349766030, 2.693799891194, ZnH - 5 2.949199942913, 3.140825205101, 3.281149988673, 3.397924953528, ZnH - 6 3.504725059478, 3.611074879953, 3.719600167124, 3.834075199345, ZnH - 7 3.919925084943, 3.997675390465, 4.079100080430, 4.114524859111, ZnH - 8 4.150974827037, 4.189549661047, 4.238350058531, 4.274374731241, ZnH - 9 4.319774745116, 4.381574858108, 4.419725005142, 4.458850242562, ZnH - A 4.516600072270, 4.562974934837, 4.612850146004, 4.662200311498, ZnH - B 4.743125194186, 4.819324807807, 4.993425137373, 5.095225233440, ZnH - C 5.204275060629, 5.338824902456, 5.465350107183, 5.625799859516, ZnH - D 5.800475112386, 5.920824945441, 5.969175093674, 6.000000000000, ZnH - E 7*0.0D+00/ ZnH - DATA K_ZnH/ 40422 - 1 9.98303506D-07, 1.10659016D-01, 2.78553283D-01, 6.90849177D-01, ZnH - 2 1.64303705D+00, 2.60160636D+00, 3.51063574D+00, 4.50285151D+00, ZnH - 3 5.25248129D+00, 5.88624590D+00, 6.42562181D+00, 6.88925511D+00, ZnH - 4 7.30253606D+00, 7.64454544D+00, 7.95176436D+00, 8.29644003D+00, ZnH - 5 8.69258713D+00, 8.93083746D+00, 9.07019567D+00, 9.16157586D+00, ZnH - 6 9.22381581D+00, 9.26655399D+00, 9.29751861D+00, 9.33032054D+00, ZnH - 7 9.36551001D+00, 9.41708126D+00, 9.51864210D+00, 9.58949438D+00, ZnH - 8 9.68417639D+00, 9.80883298D+00, 9.99790370D+00, 1.01552733D+01, ZnH - 9 1.03710883D+01, 1.06951445D+01, 1.09131855D+01, 1.11495964D+01, ZnH - A 1.15138554D+01, 1.18096692D+01, 1.21216800D+01, 1.24181303D+01, ZnH - B 1.28701513D+01, 1.32547788D+01, 1.39982396D+01, 1.43607735D+01, ZnH - C 1.47030364D+01, 1.50734656D+01, 1.53815940D+01, 1.57310478D+01, ZnH - D 1.60740791D+01, 1.62943355D+01, 1.63799878D+01, 1.64338667D+01, ZnH - E 7*0.0D+00/ ZnH - DATA TK_GaH/ 40422 - 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019899972987, GaH - 2 1.050875030222, 1.130450130354, 1.225799914146, 1.333750017366, GaH - 3 1.407774787089, 1.482150077212, 1.624975006354, 1.776475125050, GaH - 4 1.926699907002, 2.084150190068, 2.274349730358, 2.425875059480, GaH - 5 2.560050404430, 2.651499937405, 2.741975199806, 2.856599886396, GaH - 6 2.986599991482, 3.163600188062, 3.337874704633, 3.501349761636, GaH - 7 3.627574588977, 3.727874895820, 3.795225048904, 3.862575185117, GaH - 8 3.922374682344, 3.992050219557, 4.038400233806, 4.086249834649, GaH - 9 4.131749832153, 4.184100231550, 4.234899674256, 4.290349882744, GaH - A 4.347474861266, 4.409224986748, 4.469950269772, 4.516025171291, GaH - B 4.563299879372, 4.624250113535, 4.691774969989, 4.769300298422, GaH - C 4.847774891057, 5.004374972157, 5.119499971739, 5.246475195177, GaH - D 5.369025036239, 5.494949879644, 5.694699745556, 5.851200173767, GaH - E 5.943324971690, 6.000000000000, 5*0.0D+00/ GaH - DATA K_GaH/ 40422 - 1 1.88582549D-05, 5.14223301D-02, 1.26680122D-01, 3.19110127D-01, GaH - 2 7.90153851D-01, 1.87076322D+00, 2.95573729D+00, 3.96178665D+00, GaH - 3 4.54152925D+00, 5.05001235D+00, 5.85968697D+00, 6.53716454D+00, GaH - 4 7.07780772D+00, 7.54592309D+00, 8.02071331D+00, 8.35679024D+00, GaH - 5 8.64266859D+00, 8.83649450D+00, 9.02715075D+00, 9.26243391D+00, GaH - 6 9.51172094D+00, 9.80698768D+00, 1.00415706D+01, 1.02105685D+01, GaH - 7 1.03015169D+01, 1.03403805D+01, 1.03483896D+01, 1.03464952D+01, GaH - 8 1.03453471D+01, 1.03621648D+01, 1.03952503D+01, 1.04544191D+01, GaH - 9 1.05355249D+01, 1.06555618D+01, 1.07942169D+01, 1.09673806D+01, GaH - A 1.11726883D+01, 1.14331548D+01, 1.17290005D+01, 1.19718018D+01, GaH - B 1.22272211D+01, 1.25525175D+01, 1.28948908D+01, 1.32561610D+01, GaH - C 1.35856728D+01, 1.41462753D+01, 1.44919356D+01, 1.48244789D+01, GaH - D 1.51091229D+01, 1.53742848D+01, 1.57555503D+01, 1.60316418D+01, GaH - E 1.61878082D+01, 1.62820695D+01, 5*0.0D+00/ GaH - DATA TK_GeH/ 40422 - 1 1.000000000000, 1.007150179812, 1.018149946034, 1.046375101339, GeH - 2 1.118949861877, 1.203324891263, 1.301949862387, 1.438125021261, GeH - 3 1.574474902887, 1.718999954890, 1.860275140796, 2.080299997184, GeH - 4 2.268475137689, 2.405674867523, 2.549800140791, 2.715525074427, GeH - 5 2.871850275683, 3.016375103756, 3.107250030154, 3.196925112637, GeH - 6 3.376624735807, 3.524874629800, 3.684900411748, 3.760900070646, GeH - 7 3.838774892381, 3.907400247703, 3.970825129941, 4.067575090204, GeH - 8 4.109424750077, 4.145975289842, 4.182274922806, 4.229749568899, GeH - 9 4.279074894953, 4.393775199227, 4.430350249025, 4.463549853429, GeH - A 4.552074845759, 4.603774741447, 4.655249783084, 4.735849830013, GeH - B 4.809750360321, 4.979624600127, 5.082525463076, 5.200749976539, GeH - C 5.316399869849, 5.437075081698, 5.664300074886, 5.872000300801, GeH - D 5.949774853892, 6.000000000000, 9*0.0D+00/ GeH - DATA K_GeH/ 40422 - 1 7.80944470D-06, 1.00428359D-01, 2.52170620D-01, 6.26811674D-01, GeH - 2 1.50018304D+00, 2.37275115D+00, 3.23070239D+00, 4.18770840D+00, GeH - 3 4.94483592D+00, 5.58670429D+00, 6.09803660D+00, 6.73954692D+00, GeH - 4 7.20231441D+00, 7.52662724D+00, 7.87534578D+00, 8.28811641D+00, GeH - 5 8.67277906D+00, 9.00324181D+00, 9.19144411D+00, 9.36012803D+00, GeH - 6 9.64777291D+00, 9.83868395D+00, 9.99605861D+00, 1.00501411D+01, GeH - 7 1.00923541D+01, 1.01227546D+01, 1.01528783D+01, 1.02339996D+01, GeH - 8 1.02974359D+01, 1.03729022D+01, 1.04676981D+01, 1.06198712D+01, GeH - 9 1.08071272D+01, 1.13423805D+01, 1.15418713D+01, 1.17329332D+01, GeH - A 1.22649835D+01, 1.25722406D+01, 1.28646046D+01, 1.32857060D+01, GeH - B 1.36297531D+01, 1.42841205D+01, 1.46068792D+01, 1.49280876D+01, GeH - C 1.52043431D+01, 1.54637580D+01, 1.58995786D+01, 1.62611907D+01, GeH - D 1.63909250D+01, 1.64734839D+01, 9*0.0D+00/ GeH - DATA TK_AsH/ 40422 - 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, AsH - 2 1.051199976011, 1.131275146193, 1.226774930416, 1.335550058079, AsH - 3 1.409249829071, 1.482950097052, 1.623499962830, 1.771950032859, AsH - 4 1.928649799640, 2.085275002153, 2.250499920378, 2.411850244793, AsH - 5 2.579250054311, 2.689549659986, 2.792549553804, 3.072425203186, AsH - 6 3.284624922417, 3.444574760105, 3.636624940701, 3.714650096277, AsH - 7 3.789400077767, 3.933049999598, 4.041524700118, 4.142399928819, AsH - 8 4.223350021172, 4.305125282277, 4.344225109106, 4.384150044679, AsH - 9 4.427849845976, 4.466149971488, 4.517074990470, 4.563149904971, AsH - A 4.631949780929, 4.701600155509, 4.780424823404, 4.860499767559, AsH - B 5.020525378786, 5.134950233659, 5.263975122664, 5.392449934645, AsH - C 5.520125433920, 5.712924713693, 5.869300009079, 5.949974821062, AsH - D 6.000000000000, 10*0.0D+00/ AsH - DATA K_AsH/ 40422 - 1 2.62754709D-05, 5.07446711D-02, 1.25793591D-01, 3.16797751D-01, AsH - 2 7.84326074D-01, 1.85591499D+00, 2.92622471D+00, 3.92414458D+00, AsH - 3 4.49233310D+00, 4.98902938D+00, 5.77698645D+00, 6.43682306D+00, AsH - 4 6.99672049D+00, 7.45793208D+00, 7.87053423D+00, 8.22283433D+00, AsH - 5 8.55194326D+00, 8.75376337D+00, 8.93283947D+00, 9.36838761D+00, AsH - 6 9.63954344D+00, 9.81306916D+00, 1.00091676D+01, 1.00929659D+01, AsH - 7 1.01773991D+01, 1.03477992D+01, 1.04793909D+01, 1.06112635D+01, AsH - 8 1.07426422D+01, 1.09284770D+01, 1.10467568D+01, 1.11919116D+01, AsH - 9 1.13798546D+01, 1.15667015D+01, 1.18375901D+01, 1.20932921D+01, AsH - A 1.24727238D+01, 1.28359464D+01, 1.32101749D+01, 1.35479495D+01, AsH - B 1.41092037D+01, 1.44372235D+01, 1.47551441D+01, 1.50332108D+01, AsH - C 1.52835489D+01, 1.56299821D+01, 1.58934314D+01, 1.60253206D+01, AsH - D 1.61060561D+01, 10*0.0D+00/ AsH - DATA TK_SeH/ 40422 - 1 1.000000000000, 1.003200061096, 1.008000195974, 1.020399981613, SeH - 2 1.052099825889, 1.133650199565, 1.230000015578, 1.340500171375, SeH - 3 1.413324918320, 1.488075104419, 1.631825155012, 1.785074837739, SeH - 4 1.941675098094, 2.083750255763, 2.234974679934, 2.386774926654, SeH - 5 2.543799813790, 2.653974896354, 2.758449891493, 2.979899558202, SeH - 6 3.164749991495, 3.349025185369, 3.590525071749, 3.711374813768, SeH - 7 3.845525181757, 3.931325085586, 4.019200302820, 4.096574995747, SeH - 8 4.172499654738, 4.290124920348, 4.341274937377, 4.395125439566, SeH - 9 4.454375028811, 4.508249862835, 4.561675146309, 4.639950327435, SeH - A 4.723975171323, 4.792099607566, 4.857400062393, 5.002499588222, SeH - B 5.111775033908, 5.226925070817, 5.338274789913, 5.453100251642, SeH - C 5.567575111344, 5.680400244470, 5.820024710593, 5.908675077956, SeH - D 6.000000000000, 10*0.0D+00/ SeH - DATA K_SeH/ 40422 - 1 -2.10568621D-05, 5.04641707D-02, 1.25585940D-01, 3.16360206D-01, SeH - 2 7.83260062D-01, 1.85853780D+00, 2.92735836D+00, 3.93421681D+00, SeH - 3 4.49348056D+00, 4.99634772D+00, 5.79979876D+00, 6.47631488D+00, SeH - 4 7.03134103D+00, 7.45042750D+00, 7.83389157D+00, 8.17257124D+00, SeH - 5 8.48843741D+00, 8.69428018D+00, 8.87903488D+00, 9.23548685D+00, SeH - 6 9.49241706D+00, 9.71286457D+00, 9.96164269D+00, 1.00763322D+01, SeH - 7 1.01993039D+01, 1.02759357D+01, 1.03541107D+01, 1.04275801D+01, SeH - 8 1.05164983D+01, 1.07456721D+01, 1.09049338D+01, 1.11215121D+01, SeH - 9 1.14137241D+01, 1.17133222D+01, 1.20229771D+01, 1.24670325D+01, SeH - A 1.29035942D+01, 1.32193108D+01, 1.34901607D+01, 1.39955994D+01, SeH - B 1.43074318D+01, 1.45906928D+01, 1.48332426D+01, 1.50609117D+01, SeH - C 1.52721231D+01, 1.54695556D+01, 1.57037257D+01, 1.58482509D+01, SeH - D 1.59946598D+01, 10*0.0D+00/ SeH - DATA TK_HBr/ 40422 - 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021775005972, HBr - 2 1.055649837937, 1.142699927356, 1.247449930147, 1.365074784735, HBr - 3 1.445325187898, 1.525675114384, 1.677899774105, 1.840025148866, HBr - 4 2.008874992692, 2.163750167007, 2.327350304269, 2.484324777123, HBr - 5 2.644525365928, 2.843174872630, 3.090300092707, 3.274974628733, HBr - 6 3.458475299581, 3.668774813389, 3.799074992512, 3.904824765169, HBr - 7 3.993825087720, 4.081575262004, 4.158050176338, 4.232825027733, HBr - 8 4.271950138910, 4.313149884833, 4.355899737294, 4.395875309846, HBr - 9 4.537150310017, 4.604249660738, 4.676075019073, 4.748125312198, HBr - A 4.819574762312, 4.990199817938, 5.095000271794, 5.208925221486, HBr - B 5.323450074283, 5.442975019955, 5.567150046720, 5.697475223689, HBr - C 5.893350104119, 6.000000000000, 13*0.0D+00/ HBr - DATA K_HBr/ 40422 - 1 -2.58102559D-05, 5.81105002D-02, 1.47105264D-01, 3.70578919D-01, HBr - 2 9.14373840D-01, 2.14787713D+00, 3.36903779D+00, 4.47039495D+00, HBr - 3 5.09223817D+00, 5.63000602D+00, 6.46522114D+00, 7.15868019D+00, HBr - 4 7.73237563D+00, 8.16686026D+00, 8.56024622D+00, 8.89367916D+00, HBr - 5 9.20307663D+00, 9.55548137D+00, 9.94923013D+00, 1.02072469D+01, HBr - 6 1.04314871D+01, 1.06452512D+01, 1.07492953D+01, 1.08132408D+01, HBr - 7 1.08517268D+01, 1.08794991D+01, 1.09049204D+01, 1.09523143D+01, HBr - 8 1.09981275D+01, 1.10703268D+01, 1.11758185D+01, 1.13030112D+01, HBr - 9 1.18998139D+01, 1.22020986D+01, 1.25049250D+01, 1.27787750D+01, HBr - A 1.30203320D+01, 1.34959433D+01, 1.37356755D+01, 1.39665269D+01, HBr - B 1.41775537D+01, 1.43832462D+01, 1.45870062D+01, 1.47941346D+01, HBr - C 1.50980519D+01, 1.52613492D+01, 13*0.0D+00/ HBr - DATA TK_RbH/ 40422 - 1 1.000000000000, 1.007425189082, 1.018874957200, 1.048250137151, RbH - 2 1.123699982026, 1.213500120679, 1.316225090097, 1.454974922236, RbH - 3 1.589375148407, 1.734000115537, 1.880325139374, 1.997649948584, RbH - 4 2.124775034528, 2.239474871456, 2.358424918939, 2.510400177373, RbH - 5 2.705550046576, 2.873500249970, 3.074549884057, 3.207900378717, RbH - 6 3.338349807362, 3.450699942687, 3.536125088820, 3.624100143808, RbH - 7 3.686325205989, 3.755100094903, 3.805025288360, 3.847799911036, RbH - 8 3.886175033907, 3.947600191153, 3.997450409150, 4.052074832662, RbH - 9 4.105949743279, 4.167199600353, 4.226250167525, 4.282450270582, RbH - A 4.332050375954, 4.371100111318, 4.411400149531, 4.446224945824, RbH - B 4.479349662648, 4.550575103656, 4.607100002888, 4.665999790441, RbH - C 4.732550080920, 4.800225150447, 4.933275054454, 5.037725351410, RbH - D 5.149349718328, 5.282000149813, 5.407500261095, 5.590575052757, RbH - E 5.786950254647, 5.914275076904, 5.966574893280, 6.000000000000, RbH - F 3*0.0D+00/ RbH - DATA K_RbH/ 40422 - 1 7.23887831D-06, 1.15354866D-01, 2.89769897D-01, 7.18776046D-01, RbH - 2 1.70916444D+00, 2.70743705D+00, 3.65337892D+00, 4.67295687D+00, RbH - 3 5.44827102D+00, 6.11315723D+00, 6.65679586D+00, 7.02422987D+00, RbH - 4 7.37140631D+00, 7.64992120D+00, 7.91149474D+00, 8.21163244D+00, RbH - 5 8.54384234D+00, 8.78154401D+00, 9.01039301D+00, 9.13167951D+00, RbH - 6 9.22798103D+00, 9.29299693D+00, 9.33308775D+00, 9.37427343D+00, RbH - 7 9.41489518D+00, 9.49090034D+00, 9.58064200D+00, 9.68647337D+00, RbH - 8 9.80362038D+00, 1.00246881D+01, 1.02214149D+01, 1.04418876D+01, RbH - 9 1.06563903D+01, 1.08921628D+01, 1.11120812D+01, 1.13207274D+01, RbH - A 1.15130855D+01, 1.16761251D+01, 1.18589266D+01, 1.20293160D+01, RbH - B 1.22005110D+01, 1.25854691D+01, 1.28916440D+01, 1.31988826D+01, RbH - C 1.35242834D+01, 1.38289685D+01, 1.43547650D+01, 1.47092586D+01, RbH - D 1.50429644D+01, 1.53921826D+01, 1.56864971D+01, 1.60704562D+01, RbH - E 1.64411813D+01, 1.66661063D+01, 1.67558707D+01, 1.68125607D+01, RbH - F 3*0.0D+00/ RbH - DATA TK_SrH/ 40422 - 1 1.000000000000, 1.007400188239, 1.018849956815, 1.048150134921, SrH - 2 1.123424976203, 1.213075116390, 1.315550077771, 1.451724843123, SrH - 3 1.582549967944, 1.724149884737, 1.873474950864, 2.031650083597, SrH - 4 2.206025141259, 2.358149966653, 2.505799971076, 2.786450158857, SrH - 5 2.928925071089, 3.082850390201, 3.298374845418, 3.385800084686, SrH - 6 3.474500273356, 3.553474990215, 3.629625039606, 3.731299834657, SrH - 7 3.836024875048, 3.900524730040, 3.963724878493, 4.045599970393, SrH - 8 4.091874835989, 4.139200170833, 4.195574825620, 4.250449938691, SrH - 9 4.329400023520, 4.363649987396, 4.403699953738, 4.440749729517, SrH - A 4.474925353475, 4.564524670311, 4.619075030330, 4.675000206902, SrH - B 4.744025042587, 4.814049742254, 4.957325436200, 5.059825393533, SrH - C 5.169174890325, 5.299325038165, 5.423274825776, 5.601025218445, SrH - D 5.791624691145, 5.916199753259, 5.967349765985, 6.000000000000, SrH - E 7*0.0D+00/ SrH - DATA K_SrH/ 40422 - 1 2.72188114D-05, 1.06278932D-01, 2.67514080D-01, 6.63266181D-01, SrH - 2 1.57825837D+00, 2.50311943D+00, 3.38133043D+00, 4.31827832D+00, SrH - 3 5.03191464D+00, 5.65376539D+00, 6.18672394D+00, 6.65372161D+00, SrH - 4 7.08799892D+00, 7.41900716D+00, 7.70898039D+00, 8.18467620D+00, SrH - 5 8.38548243D+00, 8.57062162D+00, 8.77793172D+00, 8.84630198D+00, SrH - 6 8.90827915D+00, 8.96108450D+00, 9.01746036D+00, 9.12164266D+00, SrH - 7 9.29527701D+00, 9.44824840D+00, 9.63277799D+00, 9.90810911D+00, SrH - 8 1.00720854D+01, 1.02404069D+01, 1.04387902D+01, 1.06308555D+01, SrH - 9 1.09196492D+01, 1.10568477D+01, 1.12310807D+01, 1.14064248D+01, SrH - A 1.15788169D+01, 1.20567746D+01, 1.23475036D+01, 1.26338710D+01, SrH - B 1.29645896D+01, 1.32722644D+01, 1.38200614D+01, 1.41549150D+01, SrH - C 1.44707569D+01, 1.48032265D+01, 1.50864739D+01, 1.54517757D+01, SrH - D 1.58067521D+01, 1.60248044D+01, 1.61119489D+01, 1.61669588D+01, SrH - E 7*0.0D+00/ SrH - DATA TK_AgH/ 40422 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019849972217, AgH - 2 1.050700059412, 1.130050122675, 1.224724892532, 1.331849971755, AgH - 3 1.405050187960, 1.478999988504, 1.620449897858, 1.771325012237, AgH - 4 1.927374798159, 2.079125075376, 2.239724832589, 2.387749860054, AgH - 5 2.537575378934, 2.644125280257, 2.742450302122, 2.998625233853, AgH - 6 3.296874765075, 3.439474673940, 3.584375150875, 3.649249740037, AgH - 7 3.718049841751, 3.803975077034, 3.885350178865, 3.965775024495, AgH - 8 4.020875327529, 4.071800090060, 4.112925131232, 4.148999788152, AgH - 9 4.205274984635, 4.250349956773, 4.294474953974, 4.350200338972, AgH - A 4.397849970249, 4.433800158290, 4.469725221475, 4.515475266007, AgH - B 4.566274852704, 4.626799701099, 4.688074915730, 4.762099865934, AgH - C 4.836749741618, 4.997175341737, 5.106274810054, 5.219900256082, AgH - D 5.356199789625, 5.479224663781, 5.644850419246, 5.798199800613, AgH - E 5.920300035449, 5.969100077898, 6.000000000000, 4*0.0D+00/ AgH - DATA K_AgH/ 40422 - 1 -4.26898307D-05, 5.15462178D-02, 1.26670844D-01, 3.19406832D-01, AgH - 2 7.90323759D-01, 1.87223233D+00, 2.95467930D+00, 3.95907258D+00, AgH - 3 4.53657960D+00, 5.04632355D+00, 5.85562260D+00, 6.53701342D+00, AgH - 4 7.10168264D+00, 7.55469571D+00, 7.96202948D+00, 8.29129156D+00, AgH - 5 8.59244718D+00, 8.79118241D+00, 8.96408661D+00, 9.36227185D+00, AgH - 6 9.71629626D+00, 9.84289750D+00, 9.94162399D+00, 9.97473550D+00, AgH - 7 1.00021065D+01, 1.00275280D+01, 1.00499261D+01, 1.00849326D+01, AgH - 8 1.01285260D+01, 1.01928415D+01, 1.02661397D+01, 1.03471131D+01, AgH - 9 1.05019039D+01, 1.06467377D+01, 1.08040006D+01, 1.10257271D+01, AgH - A 1.12392289D+01, 1.14156463D+01, 1.16033732D+01, 1.18535875D+01, AgH - B 1.21365423D+01, 1.24675259D+01, 1.27858035D+01, 1.31412874D+01, AgH - C 1.34665999D+01, 1.40653214D+01, 1.44087951D+01, 1.47246545D+01, AgH - D 1.50602906D+01, 1.53326588D+01, 1.56661474D+01, 1.59506607D+01, AgH - E 1.61653409D+01, 1.62488622D+01, 1.63011723D+01, 4*0.0D+00/ AgH - DATA TK_CdH/ 40422 - 1 1.000000000000, 1.007600192483, 1.019374964901, 1.049525165582, CdH - 2 1.127000042675, 1.219074951646, 1.323725023325, 1.466825186681, CdH - 3 1.605300027865, 1.753625085943, 1.905250178854, 2.036750228323, CdH - 4 2.179600221643, 2.316774950255, 2.455299988351, 2.659249981761, CdH - 5 2.885075207699, 3.083625269702, 3.291099785186, 3.508199850516, CdH - 6 3.645175413716, 3.748350269878, 3.834350153573, 3.920949933633, CdH - 7 3.964400030093, 4.002899655960, 4.089300013003, 4.128849878194, CdH - 8 4.168399744606, 4.223249999712, 4.278774945719, 4.386974891809, CdH - 9 4.425800050026, 4.462499627529, 4.516625067964, 4.561950102839, CdH - A 4.615674917366, 4.670799950456, 4.747075324193, 4.824549871450, CdH - B 4.986524970775, 5.102224997198, 5.230549659360, 5.355824709585, CdH - C 5.484324772915, 5.688449843104, 5.849725306993, 5.942700075716, CdH - D 6.000000000000, 10*0.0D+00/ CdH - DATA K_CdH/ 40422 - 1 -1.02238634D-05, 1.12048037D-01, 2.82211463D-01, 6.99551673D-01, CdH - 2 1.66129200D+00, 2.62630985D+00, 3.53288956D+00, 4.51965093D+00, CdH - 3 5.26738258D+00, 5.90580647D+00, 6.43423879D+00, 6.81958234D+00, CdH - 4 7.18280794D+00, 7.49192642D+00, 7.77501242D+00, 8.14992354D+00, CdH - 5 8.50747444D+00, 8.76731174D+00, 8.98709261D+00, 9.16924821D+00, CdH - 6 9.26135758D+00, 9.31811589D+00, 9.35733638D+00, 9.39396530D+00, CdH - 7 9.41552913D+00, 9.44027709D+00, 9.53715745D+00, 9.61134986D+00, CdH - 8 9.70830672D+00, 9.87837781D+00, 1.00852911D+01, 1.05739182D+01, CdH - 9 1.07776183D+01, 1.09822922D+01, 1.12979071D+01, 1.15656550D+01, CdH - A 1.18764953D+01, 1.21802963D+01, 1.25682251D+01, 1.29220893D+01, CdH - B 1.35455466D+01, 1.39137363D+01, 1.42666917D+01, 1.45694294D+01, CdH - C 1.48485935D+01, 1.52470763D+01, 1.55358512D+01, 1.56952006D+01, CdH - D 1.57913993D+01, 10*0.0D+00/ CdH - DATA TK_InH/ 40422 - 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, InH - 2 1.052224805039, 1.133950207353, 1.230925041565, 1.341100179970, InH - 3 1.417024994621, 1.493574854831, 1.639174848985, 1.790649987489, InH - 4 1.957399964366, 2.153450005633, 2.357525075094, 2.518275100067, InH - 5 2.675950025902, 2.929100107082, 3.031450051698, 3.145725345180, InH - 6 3.299600104477, 3.433400075119, 3.533625085650, 3.633549915863, InH - 7 3.690624733817, 3.748600227045, 3.807324910599, 3.860899856362, InH - 8 3.969650192619, 4.036275125384, 4.098174994492, 4.169374954493, InH - 9 4.230199570078, 4.290149916169, 4.345700155562, 4.380749996419, InH - A 4.417099621860, 4.472424860766, 4.562000094936, 4.623575233377, InH - B 4.691099826291, 4.768475126454, 4.847299865149, 5.010125201531, InH - C 5.122525427880, 5.247975334324, 5.370600006041, 5.494924884041, InH - D 5.694799728965, 5.850350307324, 5.943050017462, 6.000000000000, InH - E 7*0.0D+00/ InH - DATA K_InH/ 40422 - 1 1.13887613D-05, 5.15761481D-02, 1.28670916D-01, 3.23659366D-01, InH - 2 7.99990074D-01, 1.89111920D+00, 2.97251468D+00, 3.97585293D+00, InH - 3 4.55518604D+00, 5.06370975D+00, 5.86384466D+00, 6.52104282D+00, InH - 4 7.09956423D+00, 7.64833388D+00, 8.12147190D+00, 8.44765203D+00, InH - 5 8.73798403D+00, 9.15729531D+00, 9.31719278D+00, 9.49131808D+00, InH - 6 9.71269255D+00, 9.88267390D+00, 9.98755028D+00, 1.00603573D+01, InH - 7 1.00812918D+01, 1.00844440D+01, 1.00706475D+01, 1.00487804D+01, InH - 8 1.00170261D+01, 1.00385313D+01, 1.01020956D+01, 1.02249751D+01, InH - 9 1.03628501D+01, 1.05239868D+01, 1.06997092D+01, 1.08271103D+01, InH - A 1.09742612D+01, 1.12252910D+01, 1.16721557D+01, 1.19813682D+01, InH - B 1.23045239D+01, 1.26456872D+01, 1.29594833D+01, 1.35118689D+01, InH - C 1.38329210D+01, 1.41483462D+01, 1.44239705D+01, 1.46791731D+01, InH - D 1.50539763D+01, 1.53252487D+01, 1.54810704D+01, 1.55751178D+01, InH - E 7*0.0D+00/ InH - DATA TK_SnH/ 40422 - 1 1.000000000000, 1.007550192046, 1.019199962206, 1.049050154990, SnH - 2 1.125750021972, 1.216350175719, 1.320825178934, 1.457649980314, SnH - 3 1.588175110305, 1.722274847522, 1.866999828051, 2.022575014219, SnH - 4 2.183950183744, 2.364374882572, 2.572225177052, 2.860099663845, SnH - 5 2.956725291627, 3.054750246782, 3.253049699364, 3.344625207829, SnH - 6 3.437150062859, 3.657475241118, 3.813274876166, 3.879675048325, SnH - 7 3.946950092481, 4.014275186358, 4.090100147472, 4.164700012804, SnH - 8 4.269775403220, 4.333825247338, 4.387149862668, 4.428099899812, SnH - 9 4.466399929337, 4.516300123933, 4.571900090048, 4.643075037761, SnH - A 4.715575061159, 4.781850118974, 4.846749960593, 4.992250239450, SnH - B 5.103449793160, 5.218649985442, 5.328600159765, 5.443399946865, SnH - C 5.665374887763, 5.868250179822, 5.948400079595, 6.000000000000, SnH - D 11*0.0D+00/ SnH - DATA K_SnH/ 40422 - 1 -5.87876411D-05, 1.04990513D-01, 2.63996292D-01, 6.54937235D-01, SnH - 2 1.55960925D+00, 2.46771848D+00, 3.33822626D+00, 4.25452086D+00, SnH - 3 4.94969492D+00, 5.52972237D+00, 6.04387390D+00, 6.50348922D+00, SnH - 4 6.90853003D+00, 7.30212789D+00, 7.70481919D+00, 8.22797358D+00, SnH - 5 8.41045841D+00, 8.60270282D+00, 8.99911827D+00, 9.17527227D+00, SnH - 6 9.34369034D+00, 9.69802412D+00, 9.90675333D+00, 9.98630563D+00, SnH - 7 1.00648400D+01, 1.01487342D+01, 1.02650877D+01, 1.04202039D+01, SnH - 8 1.07235292D+01, 1.09596261D+01, 1.11901846D+01, 1.13892233D+01, SnH - 9 1.15903137D+01, 1.18664067D+01, 1.21794573D+01, 1.25679741D+01, SnH - A 1.29346537D+01, 1.32393823D+01, 1.35099611D+01, 1.40291799D+01, SnH - B 1.43608666D+01, 1.46606192D+01, 1.49156797D+01, 1.51581349D+01, SnH - C 1.55802214D+01, 1.59322839D+01, 1.60657265D+01, 1.61503739D+01, SnH - D 11*0.0D+00/ SnH - DATA TK_SbH/ 40422 - 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020574984713, SbH - 2 1.052574760908, 1.134825230067, 1.232775089502, 1.343400047288, SbH - 3 1.419225057006, 1.495274898527, 1.642174923107, 1.801974859154, SbH - 4 1.965650156594, 2.091124960129, 2.216074971871, 2.336449796544, SbH - 5 2.460549938508, 2.616074990200, 2.860224690502, 3.062549990907, SbH - 6 3.227774918283, 3.365374829760, 3.578075256200, 3.711149850033, SbH - 7 3.863200081929, 3.927724832783, 3.994225018580, 4.064449667595, SbH - 8 4.129500019585, 4.243575145745, 4.310275358900, 4.366325053161, SbH - 9 4.410975059981, 4.451675162857, 4.511624956494, 4.559850378664, SbH - A 4.622625402043, 4.685425362427, 4.760575126088, 4.836649758976, SbH - B 4.999550074038, 5.117550288479, 5.245074895269, 5.371825279483, SbH - C 5.499950028665, 5.697650203133, 5.855924727616, 5.944849717867, SbH - D 6.000000000000, 10*0.0D+00/ SbH - DATA K_SbH/ 40422 - 1 5.37903386D-05, 5.11960742D-02, 1.27455932D-01, 3.20479114D-01, SbH - 2 7.92370158D-01, 1.87196738D+00, 2.94457843D+00, 3.93308866D+00, SbH - 3 4.50099280D+00, 4.99746932D+00, 5.79117287D+00, 6.46932196D+00, SbH - 4 7.02426290D+00, 7.38184501D+00, 7.69454123D+00, 7.96261180D+00, SbH - 5 8.20905607D+00, 8.47868938D+00, 8.82482369D+00, 9.05264767D+00, SbH - 6 9.20769325D+00, 9.32240209D+00, 9.49857130D+00, 9.62384614D+00, SbH - 7 9.77943920D+00, 9.84484916D+00, 9.91083025D+00, 9.98241843D+00, SbH - 8 1.00584610D+01, 1.02494439D+01, 1.04166045D+01, 1.05997268D+01, SbH - 9 1.07763431D+01, 1.09592531D+01, 1.12554837D+01, 1.15037478D+01, SbH - A 1.18224862D+01, 1.21237562D+01, 1.24530600D+01, 1.27507876D+01, SbH - B 1.32847679D+01, 1.36044940D+01, 1.39062746D+01, 1.41745113D+01, SbH - C 1.44232495D+01, 1.47777427D+01, 1.50448455D+01, 1.51905229D+01, SbH - D 1.52796476D+01, 10*0.0D+00/ SbH - DATA TK_TeH/ 40422 - 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, TeH - 2 1.051924855080, 1.133175187234, 1.229675006080, 1.339300142482, TeH - 3 1.412724906984, 1.487875137874, 1.632375168227, 1.787574900679, TeH - 4 1.945125162431, 2.079175067294, 2.225750258704, 2.368950058141, TeH - 5 2.510100230180, 2.704000099932, 2.930300245069, 3.105124559774, TeH - 6 3.285599982926, 3.447400197078, 3.575149833557, 3.692525128655, TeH - 7 3.820199727682, 3.905849917587, 3.996375179000, 4.076350086603, TeH - 8 4.154149869159, 4.254625052016, 4.306924978983, 4.357899994522, TeH - 9 4.404124878800, 4.446474999283, 4.510275183516, 4.559875384066, TeH - A 4.617025204016, 4.676549936078, 4.753574818713, 4.830450041787, TeH - B 5.009975216927, 5.110424742470, 5.221225062636, 5.332325407141, TeH - C 5.448450070311, 5.667749585972, 5.855299589916, 5.944099842698, TeH - D 6.000000000000, 10*0.0D+00/ TeH - DATA K_TeH/ 40422 - 1 -5.09308052D-05, 4.99012346D-02, 1.23833002D-01, 3.11759098D-01, TeH - 2 7.71773487D-01, 1.82886273D+00, 2.88234525D+00, 3.86384231D+00, TeH - 3 4.41744718D+00, 4.91317600D+00, 5.70449551D+00, 6.37521302D+00, TeH - 4 6.92200690D+00, 7.31173620D+00, 7.68110279D+00, 8.00049112D+00, TeH - 5 8.28600089D+00, 8.64061383D+00, 8.99895427D+00, 9.22866259D+00, TeH - 6 9.42119256D+00, 9.56364697D+00, 9.66594481D+00, 9.75838624D+00, TeH - 7 9.86034967D+00, 9.92994965D+00, 1.00059313D+01, 1.00803367D+01, TeH - 8 1.01713432D+01, 1.03495643D+01, 1.04858420D+01, 1.06561679D+01, TeH - 9 1.08452941D+01, 1.10454771D+01, 1.13815974D+01, 1.16555350D+01, TeH - A 1.19679780D+01, 1.22779232D+01, 1.26461199D+01, 1.29745286D+01, TeH - B 1.36093863D+01, 1.39020932D+01, 1.41876993D+01, 1.44445555D+01, TeH - C 1.46896084D+01, 1.51077918D+01, 1.54355980D+01, 1.55845238D+01, TeH - D 1.56767058D+01, 10*0.0D+00/ TeH - DATA TK_HI/ 40422 - 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021249996671, HI - 2 1.054274800343, 1.139249857202, 1.240899771908, 1.355125027376, HI - 3 1.434649924584, 1.514974852384, 1.589675157932, 1.669225051362, HI - 4 1.834550049146, 2.001774703147, 2.141025164804, 2.286425152840, HI - 5 2.433350058296, 2.591374929297, 2.709200180870, 2.819624764674, HI - 6 3.059375300033, 3.224500285664, 3.382674747441, 3.492525314465, HI - 7 3.599075182597, 3.850950209357, 3.937525011968, 4.025149664944, HI - 8 4.105224594827, 4.182599906844, 4.225500292170, 4.269800408324, HI - 9 4.319299823272, 4.378249747048, 4.416949646625, 4.453600157859, HI - A 4.533225153053, 4.599450277170, 4.667499539273, 4.743300164709, HI - B 4.820474791263, 4.976275175510, 5.081675287437, 5.198175120233, HI - C 5.315499679001, 5.437899937312, 5.560975255411, 5.692425094587, HI - D 5.891950022578, 6.000000000000, 9*0.0D+00/ HI - DATA K_HI/ 40422 - 1 1.53011463D-05, 5.63342370D-02, 1.41337477D-01, 3.55892001D-01, HI - 2 8.78432423D-01, 2.06943075D+00, 3.24846286D+00, 4.31978017D+00, HI - 3 4.93952935D+00, 5.48050397D+00, 5.91958223D+00, 6.33052163D+00, HI - 4 7.03773029D+00, 7.60527819D+00, 7.99905495D+00, 8.35623917D+00, HI - 5 8.67689113D+00, 8.98959057D+00, 9.20644560D+00, 9.39868029D+00, HI - 6 9.77545441D+00, 9.99613606D+00, 1.01764595D+01, 1.02857767D+01, HI - 7 1.03808009D+01, 1.05557161D+01, 1.05947539D+01, 1.06254349D+01, HI - 8 1.06562512D+01, 1.07126029D+01, 1.07684708D+01, 1.08518780D+01, HI - 9 1.09783623D+01, 1.11724995D+01, 1.13226036D+01, 1.14779981D+01, HI - A 1.18404004D+01, 1.21426945D+01, 1.24350029D+01, 1.27297946D+01, HI - B 1.29955751D+01, 1.34418158D+01, 1.36917700D+01, 1.39349182D+01, HI - C 1.41558930D+01, 1.43698123D+01, 1.45740205D+01, 1.47846017D+01, HI - D 1.50956775D+01, 1.52616080D+01, 9*0.0D+00/ HI - DATA TK_CsH/ 40422 - 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021349998443, CsH - 2 1.054549806722, 1.139824872219, 1.242349804460, 1.357200085566, CsH - 3 1.432449877579, 1.508075177662, 1.653125153483, 1.819575182800, CsH - 4 1.987825122154, 2.108374922652, 2.236950067894, 2.358299940627, CsH - 5 2.471350045188, 2.759400101044, 3.168549758330, 3.276549950491, CsH - 6 3.384800179971, 3.479449629806, 3.629424995642, 3.704974932711, CsH - 7 3.821725053367, 3.972024924992, 4.054050099668, 4.130150102959, CsH - 8 4.184725366844, 4.240249846096, 4.328875109998, 4.364199893993, CsH - 9 4.404824755373, 4.441874968742, 4.479249679059, 4.528025065660, CsH - A 4.581400220739, 4.653624971980, 4.727949878216, 4.806175110045, CsH - B 4.883699938105, 5.079100071399, 5.269200282877, 5.496200128747, CsH - C 5.645900298055, 5.815824768711, 5.926724900185, 6.000000000000, CsH - D 11*0.0D+00/ CsH - DATA K_CsH/ 40422 - 1 3.29660452D-06, 5.11591522D-02, 1.28760701D-01, 3.24821943D-01, CsH - 2 8.02261393D-01, 1.88980283D+00, 2.97362938D+00, 3.95752963D+00, CsH - 3 4.49692982D+00, 4.97067025D+00, 5.72606902D+00, 6.40754701D+00, CsH - 4 6.95685349D+00, 7.28975837D+00, 7.60415469D+00, 7.87080684D+00, CsH - 5 8.09688765D+00, 8.58100117D+00, 9.05565214D+00, 9.14646229D+00, CsH - 6 9.22642483D+00, 9.29081122D+00, 9.39950102D+00, 9.46547403D+00, CsH - 7 9.58018427D+00, 9.73590730D+00, 9.82707603D+00, 9.91698707D+00, CsH - 8 9.98597789D+00, 1.00634949D+01, 1.02213348D+01, 1.03045058D+01, CsH - 9 1.04193747D+01, 1.05427185D+01, 1.06830654D+01, 1.08835007D+01, CsH - A 1.11138976D+01, 1.14252102D+01, 1.17302695D+01, 1.20275533D+01, CsH - B 1.22973169D+01, 1.28818721D+01, 1.33518696D+01, 1.38304262D+01, CsH - C 1.41138320D+01, 1.44151111D+01, 1.46033206D+01, 1.47249056D+01, CsH - D 11*0.0D+00/ CsH - DATA TK_BaH/ 40422 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019749970677, BaH - 2 1.050475096943, 1.129450106148, 1.223824865482, 1.330574946366, BaH - 3 1.402500144343, 1.475224898891, 1.614374889376, 1.763374837647, BaH - 4 1.915824978241, 2.054550203021, 2.206400223068, 2.339074966415, BaH - 5 2.470300205858, 2.602324983509, 2.778724937799, 2.908000170940, BaH - 6 3.056250089247, 3.153949911575, 3.246575224500, 3.412400351371, BaH - 7 3.470950092822, 3.528300023173, 3.650399709400, 3.738674981138, BaH - 8 3.831675285022, 3.910649987121, 3.987375180480, 4.084475132496, BaH - 9 4.166199765313, 4.217774784595, 4.268100061198, 4.327300293888, BaH - A 4.389650280241, 4.429400179761, 4.468599979989, 4.518575157508, BaH - B 4.575724949003, 4.635050213320, 4.692525120046, 4.763424997904, BaH - C 4.835849897840, 4.991750136642, 5.090000158125, 5.195249756523, BaH - D 5.320899892595, 5.436450189426, 5.610049680751, 5.797849724299, BaH - E 5.918424739822, 5.968299909623, 6.000000000000, 4*0.0D+00/ BaH - DATA K_BaH/ 40422 - 1 2.61877631D-06, 4.69941876D-02, 1.15980292D-01, 2.91919105D-01, BaH - 2 7.23052748D-01, 1.71476562D+00, 2.71149181D+00, 3.63933682D+00, BaH - 3 4.16771217D+00, 4.63672931D+00, 5.38670037D+00, 6.02632926D+00, BaH - 4 6.55590713D+00, 6.95955034D+00, 7.34048809D+00, 7.63543844D+00, BaH - 5 7.90076258D+00, 8.14476512D+00, 8.43462025D+00, 8.61924730D+00, BaH - 6 8.80194901D+00, 8.90657743D+00, 8.99645951D+00, 9.15277884D+00, BaH - 7 9.21451441D+00, 9.28047438D+00, 9.42977865D+00, 9.53543660D+00, BaH - 8 9.65457362D+00, 9.78150696D+00, 9.93682480D+00, 1.01690916D+01, BaH - 9 1.03796220D+01, 1.05162468D+01, 1.06548493D+01, 1.08329980D+01, BaH - A 1.10523904D+01, 1.12140608D+01, 1.13892222D+01, 1.16287471D+01, BaH - B 1.19119596D+01, 1.22022607D+01, 1.24709992D+01, 1.27798527D+01, BaH - C 1.30681409D+01, 1.36042061D+01, 1.38931827D+01, 1.41703896D+01, BaH - D 1.44672645D+01, 1.47153778D+01, 1.50558428D+01, 1.53941692D+01, BaH - E 1.56002348D+01, 1.56835668D+01, 1.57360386D+01, 4*0.0D+00/ BaH - DATA TK_YbH/ 40422 - 1 1.000000000000, 1.007425189082, 1.018874957200, 1.048225136594, YbH - 2 1.123624980438, 1.213100116642, 1.315450075945, 1.454024897774, YbH - 3 1.587900101573, 1.731050046780, 1.876975034852, 2.001499749138, YbH - 4 2.137924888068, 2.271025280477, 2.404499805144, 2.595675159843, YbH - 5 2.794699999643, 2.957600439316, 3.112875127045, 3.319549770139, YbH - 6 3.493375170500, 3.573625035974, 3.648024933216, 3.706400215510, YbH - 7 3.764125144676, 3.799975182432, 3.836099862584, 3.877549585028, YbH - 8 3.914200100230, 4.003074692974, 4.057974979131, 4.112575190759, YbH - 9 4.173899957319, 4.232625061803, 4.278025072633, 4.330124952204, YbH - A 4.365824941830, 4.407000169711, 4.442800051513, 4.476650103222, YbH - B 4.554175129976, 4.610899858168, 4.669925070018, 4.737575183606, YbH - C 4.806849993798, 4.943050026893, 5.049775155674, 5.174250022223, YbH - D 5.293749808849, 5.417999643802, 5.651424910215, 5.854924537190, YbH - E 5.943624921758, 6.000000000000, 5*0.0D+00/ YbH - DATA K_YbH/ 40422 - 1 1.10515758D-05, 1.07291856D-01, 2.69533355D-01, 6.68399526D-01, YbH - 2 1.59029698D+00, 2.51866139D+00, 3.40091113D+00, 4.35777508D+00, YbH - 3 5.08714810D+00, 5.71288025D+00, 6.23210983D+00, 6.60630257D+00, YbH - 4 6.96297097D+00, 7.27117230D+00, 7.55087061D+00, 7.91125510D+00, YbH - 5 8.23808571D+00, 8.46538972D+00, 8.64748724D+00, 8.84007929D+00, YbH - 6 8.95755988D+00, 8.99717081D+00, 9.03037919D+00, 9.06331563D+00, YbH - 7 9.11550538D+00, 9.16451813D+00, 9.23044374D+00, 9.32796592D+00, YbH - 8 9.43238353D+00, 9.73553042D+00, 9.93993996D+00, 1.01447480D+01, YbH - 9 1.03709108D+01, 1.05835529D+01, 1.07490455D+01, 1.09478275D+01, YbH - A 1.10945188D+01, 1.12781712D+01, 1.14511647D+01, 1.16246089D+01, YbH - B 1.20417350D+01, 1.23470596D+01, 1.26519801D+01, 1.29781739D+01, YbH - C 1.32839559D+01, 1.38067096D+01, 1.41548383D+01, 1.45079708D+01, YbH - D 1.48060827D+01, 1.50844520D+01, 1.55479635D+01, 1.59117182D+01, YbH - E 1.60626832D+01, 1.61568362D+01, 5*0.0D+00/ YbH - DATA TK_PtH/ 40422 - 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020849989585, PtH - 2 1.053249776566, 1.136524976510, 1.236450153657, 1.350349923632, PtH - 3 1.427024842873, 1.505050125252, 1.652975149536, 1.807749913984, PtH - 4 1.956649950065, 2.102250006189, 2.339199993144, 2.455800097471, PtH - 5 2.581775292786, 2.681725016801, 2.782575255160, 2.908400102988, PtH - 6 3.050150156462, 3.240549890332, 3.424800162580, 3.516625065349, PtH - 7 3.613225062064, 3.753674828291, 3.859824693431, 3.950024833434, PtH - 8 4.041199758022, 4.149749666522, 4.227574946753, 4.338574843520, PtH - 9 4.382849775502, 4.427274807587, 4.473800118876, 4.533275144091, PtH - A 4.582900379312, 4.659849887852, 4.739574844517, 4.815049591759, PtH - B 4.890875193716, 5.065124610515, 5.261424996939, 5.495324940698, PtH - C 5.646550187352, 5.816024811802, 5.926724900185, 5.971475014237, PtH - D 6.000000000000, 10*0.0D+00/ PtH - DATA K_PtH/ 40422 - 1 5.74807309D-05, 5.10642450D-02, 1.27739654D-01, 3.21719207D-01, PtH - 2 7.96434909D-01, 1.88939559D+00, 2.99332342D+00, 4.02711812D+00, PtH - 3 4.61302067D+00, 5.13398737D+00, 5.95311558D+00, 6.63006098D+00, PtH - 4 7.15658606D+00, 7.58696171D+00, 8.17080201D+00, 8.42895959D+00, PtH - 5 8.70228426D+00, 8.91965376D+00, 9.13876410D+00, 9.40554585D+00, PtH - 6 9.68577588D+00, 1.00120682D+01, 1.02698465D+01, 1.03797935D+01, PtH - 7 1.04837891D+01, 1.06103709D+01, 1.06786932D+01, 1.07175540D+01, PtH - 8 1.07514733D+01, 1.08143267D+01, 1.08944169D+01, 1.10993031D+01, PtH - 9 1.12252632D+01, 1.13817266D+01, 1.15750442D+01, 1.18529601D+01, PtH - A 1.20973000D+01, 1.24747544D+01, 1.28451881D+01, 1.31685966D+01, PtH - B 1.34657180D+01, 1.40538926D+01, 1.45935229D+01, 1.51237909D+01, PtH - C 1.54244473D+01, 1.57357865D+01, 1.59287110D+01, 1.60048900D+01, PtH - D 1.60529781D+01, 10*0.0D+00/ PtH - DATA TK_AuH/ 40422 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, AuH - 2 1.051824871760, 1.132900180096, 1.229975014848, 1.339325143258, AuH - 3 1.413524922099, 1.488500033328, 1.631600149606, 1.785724854013, AuH - 4 1.942200116514, 2.078525172370, 2.221275038306, 2.365949977054, AuH - 5 2.531325009038, 2.661075082362, 2.786825239579, 3.044925075654, AuH - 6 3.196850096691, 3.331950328682, 3.468624956523, 3.587749676571, AuH - 7 3.675800049228, 3.836299829348, 3.916899656959, 3.999775037787, AuH - 8 4.077500336958, 4.168449755370, 4.248950197922, 4.313249867976, AuH - 9 4.358424909044, 4.406900147451, 4.462499627529, 4.522774972568, AuH - A 4.579624990412, 4.660224910106, 4.745324948185, 4.813974755019, AuH - B 4.880999953375, 5.031500062654, 5.237650159656, 5.460874908081, AuH - C 5.657450252272, 5.813224878256, 5.930225262800, 6.000000000000, AuH - D 11*0.0D+00/ AuH - DATA K_AuH/ 40422 - 1 -4.86374802D-05, 5.27732028D-02, 1.30522114D-01, 3.28677949D-01, AuH - 2 8.13254848D-01, 1.92256757D+00, 3.03153859D+00, 4.05131016D+00, AuH - 3 4.63187659D+00, 5.14362872D+00, 5.95300494D+00, 6.63934225D+00, AuH - 4 7.19719531D+00, 7.60232023D+00, 7.96878578D+00, 8.29659820D+00, AuH - 5 8.63319494D+00, 8.87659343D+00, 9.09845329D+00, 9.50789613D+00, AuH - 6 9.71362117D+00, 9.87380240D+00, 1.00208815D+01, 1.01454936D+01, AuH - 7 1.02375336D+01, 1.03947760D+01, 1.04625019D+01, 1.05260412D+01, AuH - 8 1.05892294D+01, 1.06879252D+01, 1.08195544D+01, 1.09703529D+01, AuH - 9 1.11082714D+01, 1.12898743D+01, 1.15388999D+01, 1.18436880D+01, AuH - A 1.21446818D+01, 1.25636706D+01, 1.29732880D+01, 1.32729862D+01, AuH - B 1.35392334D+01, 1.40535594D+01, 1.46165141D+01, 1.51100152D+01, AuH - C 1.54866953D+01, 1.57620820D+01, 1.59599986D+01, 1.60753113D+01, AuH - D 11*0.0D+00/ AuH - DATA TK_HgH/ 40422 - 1 1.000000000000, 1.007650192919, 1.019499966826, 1.049850172829, HgH - 2 1.127700056617, 1.216075167590, 1.327299864359, 1.454224902924, HgH - 3 1.589925165870, 1.729575012925, 1.875700001497, 2.018825212636, HgH - 4 2.175425109072, 2.320524822557, 2.463249782344, 2.603574778826, HgH - 5 2.878524791869, 3.063774789033, 3.271600195073, 3.395250417097, HgH - 6 3.510450149886, 3.669699999024, 3.762874877769, 3.850275323147, HgH - 7 3.922124726430, 3.991625127769, 4.049450070710, 4.108124959821, HgH - 8 4.153974898045, 4.199474895196, 4.272350075269, 4.324874824327, HgH - 9 4.378299757766, 4.425325128099, 4.550450125148, 4.603199839147, HgH - A 4.660524971077, 4.734649704110, 4.809700349688, 4.974750334091, HgH - B 5.095075259009, 5.225675268511, 5.349550290270, 5.477399983271, HgH - C 5.683650133627, 5.846025103985, 5.941399876756, 6.000000000000, HgH - D 11*0.0D+00/ HgH - DATA K_HgH/ 40422 - 1 -6.36962503D-06, 1.12923501D-01, 2.84351871D-01, 7.04782766D-01, HgH - 2 1.67134651D+00, 2.60065645D+00, 3.56498720D+00, 4.44762527D+00, HgH - 3 5.19833625D+00, 5.81792131D+00, 6.34594176D+00, 6.77727425D+00, HgH - 4 7.17999027D+00, 7.50706419D+00, 7.79714005D+00, 8.05708336D+00, HgH - 5 8.49369949D+00, 8.73063301D+00, 8.94580786D+00, 9.05178542D+00, HgH - 6 9.13702503D+00, 9.23389134D+00, 9.28069898D+00, 9.32086753D+00, HgH - 7 9.35430534D+00, 9.39230051D+00, 9.43723820D+00, 9.51325569D+00, HgH - 8 9.61094154D+00, 9.75211206D+00, 1.00660722D+01, 1.03412893D+01, HgH - 9 1.06509503D+01, 1.09444691D+01, 1.17757989D+01, 1.21198506D+01, HgH - A 1.24741722D+01, 1.28950494D+01, 1.32771674D+01, 1.39799282D+01, HgH - B 1.43973770D+01, 1.47841321D+01, 1.51034676D+01, 1.53973629D+01, HgH - C 1.58183032D+01, 1.61185626D+01, 1.62861558D+01, 1.63866332D+01, HgH - D 11*0.0D+00/ HgH - DATA TK_TlH/ 40422 - 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020874990028, TlH - 2 1.053349778886, 1.136874917274, 1.236325150700, 1.348324877791, TlH - 3 1.425625076309, 1.503550090594, 1.654900200188, 1.822450249626, TlH - 4 1.991474808090, 2.102549955052, 2.216799847684, 2.432649910513, TlH - 5 2.637374828796, 2.811375194625, 2.993900078389, 3.196349990389, TlH - 6 3.380625006312, 3.471849942245, 3.554725253860, 3.660674997280, TlH - 7 3.738550001553, 3.799400061094, 3.854874574287, 3.979399652979, TlH - 8 4.044900050496, 4.106549866136, 4.173399849254, 4.237475189996, TlH - 9 4.292074594450, 4.342299778395, 4.380475042522, 4.421274853173, TlH - A 4.473450045890, 4.559950400272, 4.620700024531, 4.686975100956, TlH - B 4.765350280616, 4.845150238250, 5.013099936746, 5.123925181073, TlH - C 5.246650232666, 5.365699918425, 5.489574837018, 5.690749737950, TlH - D 5.844925257243, 5.941224839807, 6.000000000000, 8*0.0D+00/ TlH - DATA K_TlH/ 40422 - 1 -1.35038148D-05, 5.22402514D-02, 1.30745412D-01, 3.29499122D-01, TlH - 2 8.14501676D-01, 1.92278088D+00, 3.02048488D+00, 4.02624902D+00, TlH - 3 4.60645239D+00, 5.11473017D+00, 5.92767181D+00, 6.62871457D+00, TlH - 4 7.19008744D+00, 7.50261185D+00, 7.78968126D+00, 8.26329399D+00, TlH - 5 8.65247964D+00, 8.94213640D+00, 9.20147602D+00, 9.43470456D+00, TlH - 6 9.60561870D+00, 9.68005929D+00, 9.74034918D+00, 9.79274570D+00, TlH - 7 9.79667940D+00, 9.77407334D+00, 9.73856268D+00, 9.66773425D+00, TlH - 8 9.67698581D+00, 9.73119167D+00, 9.83506363D+00, 9.96739175D+00, TlH - 9 1.01016469D+01, 1.02460329D+01, 1.03728108D+01, 1.05265807D+01, TlH - A 1.07486532D+01, 1.11539295D+01, 1.14417480D+01, 1.17421831D+01, TlH - B 1.20705861D+01, 1.23732512D+01, 1.29182933D+01, 1.32238169D+01, TlH - C 1.35250884D+01, 1.37891200D+01, 1.40417781D+01, 1.44181663D+01, TlH - D 1.46870829D+01, 1.48490560D+01, 1.49461422D+01, 8*0.0D+00/ TlH - DATA TK_PbH/ 40422 - 1 1.000000000000, 1.007525191828, 1.019149961436, 1.048950152760, PbH - 2 1.125450017003, 1.216400177197, 1.320375170031, 1.457899985198, PbH - 3 1.590400174370, 1.731375054793, 1.879925128927, 2.033450109507, PbH - 4 2.198000132420, 2.350425315967, 2.500874845315, 2.696975122077, PbH - 5 2.908925013800, 3.048174798437, 3.183925194620, 3.308550100427, PbH - 6 3.484699709001, 3.596699980227, 3.679900275454, 3.760000224180, PbH - 7 3.831650279674, 3.904074887797, 3.977624950805, 4.048899951366, PbH - 8 4.095300202661, 4.138074930161, 4.247650418129, 4.355549666780, PbH - 9 4.403549980187, 4.449899817814, 4.522300051427, 4.582450438025, PbH - A 4.633599919315, 4.687799961960, 4.760775091970, 4.834600114955, PbH - B 5.002949680367, 5.113924951816, 5.237575172608, 5.357099981720, PbH - C 5.481024749041, 5.685500342775, 5.842924811023, 5.940424670899, PbH - D 6.000000000000, 10*0.0D+00/ PbH - DATA K_PbH/ 40422 - 1 8.13299596D-06, 1.04314262D-01, 2.62376619D-01, 6.51154763D-01, PbH - 2 1.54991646D+00, 2.45749376D+00, 3.31988742D+00, 4.23648585D+00, PbH - 3 4.93740117D+00, 5.53945274D+00, 6.05752737D+00, 6.50344201D+00, PbH - 4 6.91057453D+00, 7.24204427D+00, 7.53866609D+00, 7.88962226D+00, PbH - 5 8.22195709D+00, 8.40935786D+00, 8.56775457D+00, 8.69625412D+00, PbH - 6 8.87339262D+00, 8.99882230D+00, 9.09816188D+00, 9.19419635D+00, PbH - 7 9.27860583D+00, 9.36472530D+00, 9.46026371D+00, 9.57216477D+00, PbH - 8 9.66136582D+00, 9.75774879D+00, 1.00704863D+01, 1.04776999D+01, PbH - 9 1.06986360D+01, 1.09362319D+01, 1.13406137D+01, 1.16858828D+01, PbH - A 1.19725984D+01, 1.22622941D+01, 1.26240709D+01, 1.29559626D+01, PbH - B 1.35984825D+01, 1.39517845D+01, 1.42961875D+01, 1.45913260D+01, PbH - C 1.48677734D+01, 1.52771690D+01, 1.55650870D+01, 1.57351350D+01, PbH - D 1.58366091D+01, 10*0.0D+00/ PbH - DATA TK_BiH/ 40422 - 1 1.000000000000, 1.003150059811, 1.007850194665, 1.019999974527, BiH - 2 1.051099992691, 1.131075142354, 1.226399924158, 1.334500036967, BiH - 3 1.408849817686, 1.483550109866, 1.627225061109, 1.779950218162, BiH - 4 1.937725018193, 2.092549751849, 2.263850091266, 2.426299988591, BiH - 5 2.584000207855, 2.736925057312, 2.933025007028, 3.305875157491, BiH - 6 3.412350340505, 3.526474934360, 3.648224901676, 3.763349979194, BiH - 7 3.855949753560, 3.948650032440, 4.043549755696, 4.142874993123, BiH - 8 4.234299776466, 4.330450023746, 4.366150014195, 4.404499812679, BiH - 9 4.461724758531, 4.526049852332, 4.584350128969, 4.666499706719, BiH - A 4.751499756483, 4.820274746507, 4.888775081494, 5.042424569612, BiH - B 5.147500049530, 5.257249747698, 5.379625042843, 5.492800257753, BiH - C 5.645175421530, 5.814524667844, 5.926100003368, 5.971250052826, BiH - D 6.000000000000, 10*0.0D+00/ BiH - DATA K_BiH/ 40422 - 1 -1.34263737D-05, 4.95846712D-02, 1.22979351D-01, 3.09413355D-01, BiH - 2 7.65757017D-01, 1.81374304D+00, 2.86105362D+00, 3.83491569D+00, BiH - 3 4.39828028D+00, 4.89268802D+00, 5.68196671D+00, 6.34481435D+00, BiH - 4 6.89492911D+00, 7.34165413D+00, 7.76168053D+00, 8.11031123D+00, BiH - 5 8.41596703D+00, 8.68667971D+00, 8.99428271D+00, 9.42663266D+00, BiH - 6 9.50654261D+00, 9.57035886D+00, 9.61760710D+00, 9.65031565D+00, BiH - 7 9.67717498D+00, 9.71527475D+00, 9.77871653D+00, 9.88837358D+00, BiH - 8 1.00463669D+01, 1.02989952D+01, 1.04234159D+01, 1.05784083D+01, BiH - 9 1.08485395D+01, 1.11920063D+01, 1.15179278D+01, 1.19687712D+01, BiH - A 1.24024495D+01, 1.27229252D+01, 1.30151029D+01, 1.35830587D+01, BiH - B 1.39137172D+01, 1.42200255D+01, 1.45246824D+01, 1.47797063D+01, BiH - C 1.50928495D+01, 1.54116860D+01, 1.56097748D+01, 1.56878461D+01, BiH - D 1.57370175D+01, 10*0.0D+00/ BiH - DATA TK_HeHp/ 40422 - 1 1.000000000000, 1.003450067519, 1.008850203395, 1.022600022221, HeHp - 2 1.057799903714, 1.148000052503, 1.259450203074, 1.382475179314, HeHp - 3 1.547050141060, 1.629800107694, 1.716500189472, 1.870299889564, HeHp - 4 2.031875132263, 2.190974798434, 2.359224780134, 2.526449921783, HeHp - 5 2.696925110960, 2.871025105010, 3.052674814694, 3.227399983188, HeHp - 6 3.373325276986, 3.484174799831, 3.596425026612, 3.751199790597, HeHp - 7 3.820249738360, 3.900649756323, 3.981274812601, 4.069099852720, HeHp - 8 4.203425188842, 4.295025064130, 4.375874846529, 4.413925146048, HeHp - 9 4.451075033280, 4.502024667441, 4.549125018237, 4.577175257746, HeHp - A 4.603149847643, 4.654199871032, 4.703125238386, 4.770500361059, HeHp - B 4.832575467162, 4.984274770238, 5.071049917194, 5.167449553344, HeHp - C 5.346250064372, 5.532650237396, 5.827725290153, 5.931575043115, HeHp - D 6.000000000000, 10*0.0D+00/ HeHp - DATA K_HeHp/ 40422 - 1 4.12283589D-06, 5.43033205D-02, 1.38561962D-01, 3.49178039D-01, HeHp - 2 8.63678369D-01, 2.03584464D+00, 3.23872765D+00, 4.31302519D+00, HeHp - 3 5.42493719D+00, 5.87368692D+00, 6.28223830D+00, 6.88682252D+00, HeHp - 4 7.40135013D+00, 7.82465412D+00, 8.21058003D+00, 8.55103669D+00, HeHp - 5 8.86777043D+00, 9.16805848D+00, 9.45643422D+00, 9.70051139D+00, HeHp - 6 9.86961860D+00, 9.97070114D+00, 1.00458817D+01, 1.01172576D+01, HeHp - 7 1.01464534D+01, 1.01849818D+01, 1.02318347D+01, 1.02940285D+01, HeHp - 8 1.04107256D+01, 1.05003240D+01, 1.05800400D+01, 1.06180290D+01, HeHp - 9 1.06587253D+01, 1.07316960D+01, 1.08335541D+01, 1.09147159D+01, HeHp - A 1.10028431D+01, 1.12015884D+01, 1.14048558D+01, 1.16774230D+01, HeHp - B 1.19091014D+01, 1.23947390D+01, 1.26321985D+01, 1.28713116D+01, HeHp - C 1.32657422D+01, 1.36315125D+01, 1.41544964D+01, 1.43281553D+01, HeHp - D 1.44405103D+01, 10*0.0D+00/ HeHp - DATA TK_BeHp/ 40422 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, BeHp - 2 1.050575080262, 1.129625111101, 1.223949869239, 1.330774950348, BeHp - 3 1.403475164606, 1.476774933504, 1.616399819194, 1.763299836185, BeHp - 4 1.921100102031, 2.088799885774, 2.266675071181, 2.441449885946, BeHp - 5 2.619474963011, 2.733399914433, 2.837574638582, 3.105424626181, BeHp - 6 3.436125226756, 3.546499825509, 3.692400111655, 3.787975314586, BeHp - 7 3.891175157640, 4.012949911944, 4.126074812915, 4.200074821050, BeHp - 8 4.271525206529, 4.330875117301, 4.378074709538, 4.426849877442, BeHp - 9 4.475100353000, 4.519875448017, 4.581800303515, 4.636974899851, BeHp - A 4.718349902110, 4.804175134631, 4.875649893309, 4.945099729372, BeHp - B 5.088599850186, 5.303224922921, 5.519775408877, 5.604849583058, BeHp - C 5.694299811920, 5.896800159218, 5.958425310854, 6.000000000000, BeHp - D 11*0.0D+00/ BeHp - DATA K_BeHp/ 40422 - 1 -5.62479245D-05, 5.28340619D-02, 1.29852537D-01, 3.26630061D-01, BeHp - 2 8.08220263D-01, 1.91270831D+00, 3.01681092D+00, 4.04109847D+00, BeHp - 3 4.62732456D+00, 5.14376847D+00, 5.96078627D+00, 6.64074709D+00, BeHp - 4 7.22517947D+00, 7.73080336D+00, 8.17858424D+00, 8.55890752D+00, BeHp - 5 8.90545886D+00, 9.11110291D+00, 9.28902998D+00, 9.69458636D+00, BeHp - 6 1.00696524D+01, 1.01618277D+01, 1.02539803D+01, 1.02929738D+01, BeHp - 7 1.03193215D+01, 1.03465953D+01, 1.03897806D+01, 1.04370532D+01, BeHp - 8 1.05084775D+01, 1.06028236D+01, 1.07138614D+01, 1.08719061D+01, BeHp - 9 1.10744010D+01, 1.12991246D+01, 1.16519413D+01, 1.19875864D+01, BeHp - A 1.24834254D+01, 1.29755147D+01, 1.33494862D+01, 1.36800484D+01, BeHp - B 1.42698122D+01, 1.49696127D+01, 1.55366265D+01, 1.57395700D+01, BeHp - C 1.59474806D+01, 1.64069940D+01, 1.65437104D+01, 1.66348355D+01, BeHp - D 11*0.0D+00/ BeHp - DATA TK_CHp/ 40422 - 1 1.000000000000, 1.003325064307, 1.008400199466, 1.021475000657, CHp - 2 1.054874814261, 1.141149897745, 1.240999774153, 1.355275031583, CHp - 3 1.433149892673, 1.514999852629, 1.599574881781, 1.685924948265, CHp - 4 1.867899845720, 2.062924920553, 2.249025160859, 2.437150037885, CHp - 5 2.633549932346, 2.806874990703, 2.996650245042, 3.201225071803, CHp - 6 3.347099934510, 3.485049667429, 3.589650084576, 3.688199890870, CHp - 7 3.944449787405, 4.053124896642, 4.155749891062, 4.239899808987, CHp - 8 4.325149835936, 4.363724974660, 4.407150203100, 4.450174838914, CHp - 9 4.495524995654, 4.545599996744, 4.595975095050, 4.672549672413, CHp - A 4.729599595179, 4.811875107910, 4.884725158993, 4.952850278874, CHp - B 5.021200258188, 5.099650296598, 5.176924847976, 5.361174908206, CHp - C 5.541649683521, 5.681300089821, 5.844575179154, 5.938074899475, CHp - D 5.975800244732, 6.000000000000, 9*0.0D+00/ CHp - DATA K_CHp/ 40422 - 1 3.73426487D-05, 5.68250432D-02, 1.42744387D-01, 3.59988711D-01, CHp - 2 8.89014406D-01, 2.09875220D+00, 3.25952064D+00, 4.34122994D+00, CHp - 3 4.96160833D+00, 5.53377197D+00, 6.05488235D+00, 6.52611416D+00, CHp - 4 7.35804253D+00, 8.06294396D+00, 8.60625035D+00, 9.06644393D+00, CHp - 5 9.48234044D+00, 9.81164665D+00, 1.01384228D+01, 1.04451378D+01, CHp - 6 1.06256184D+01, 1.07511551D+01, 1.08055808D+01, 1.08223695D+01, CHp - 7 1.07628689D+01, 1.07257728D+01, 1.07024853D+01, 1.07056038D+01, CHp - 8 1.07564746D+01, 1.08067013D+01, 1.08899363D+01, 1.10016444D+01, CHp - 9 1.11478799D+01, 1.13359881D+01, 1.15456086D+01, 1.18923750D+01, CHp - A 1.21675348D+01, 1.25778927D+01, 1.29386407D+01, 1.32608370D+01, CHp - B 1.35623824D+01, 1.38786682D+01, 1.41598861D+01, 1.47278770D+01, CHp - C 1.51814458D+01, 1.54860880D+01, 1.58080994D+01, 1.59806157D+01, CHp - D 1.60483132D+01, 1.60912311D+01, 9*0.0D+00/ CHp - DATA TK_NHp/ 40422 - 1 1.000000000000, 1.003400066234, 1.008675201867, 1.022150012615, NHp - 2 1.056599868301, 1.145149988382, 1.253725093395, 1.370574898075, NHp - 3 1.462750106346, 1.557049872465, 1.637624824290, 1.725949928702, NHp - 4 1.817800142328, 1.905075209853, 2.102949887699, 2.284524932169, NHp - 5 2.481849917284, 2.617125216410, 2.755300067672, 2.865299838767, NHp - 6 2.968925037952, 3.199824828776, 3.366400050549, 3.542699574493, NHp - 7 3.667999657856, 3.798899955584, 3.884650163399, 3.971799963420, NHp - 8 4.076225059390, 4.166874653965, 4.247625422364, 4.317475113975, NHp - 9 4.376949674369, 4.434425291696, 4.529924742539, 4.575224842539, NHp - A 4.621675241038, 4.767449931530, 4.831600287729, 4.902975070948, NHp - B 4.973049970527, 5.052124826319, 5.126774689103, 5.201125059684, NHp - C 5.365349845600, 5.539475041725, 5.681800003904, 5.848775115870, NHp - D 5.939074734120, 5.976200180508, 6.000000000000, 8*0.0D+00/ NHp - DATA K_NHp/ 40422 - 1 3.06115180D-05, 4.83373190D-02, 1.22671206D-01, 3.09260458D-01, NHp - 2 7.65669562D-01, 1.81696109D+00, 2.90813924D+00, 3.89492085D+00, NHp - 3 4.56652717D+00, 5.17496598D+00, 5.64180076D+00, 6.10546092D+00, NHp - 4 6.54083446D+00, 6.91465043D+00, 7.63193318D+00, 8.15066915D+00, NHp - 5 8.60094244D+00, 8.86465608D+00, 9.11048625D+00, 9.29397247D+00, NHp - 6 9.45793059D+00, 9.78737580D+00, 9.98855757D+00, 1.01668451D+01, NHp - 7 1.02730982D+01, 1.03651280D+01, 1.04135981D+01, 1.04539070D+01, NHp - 8 1.04954051D+01, 1.05337967D+01, 1.05822537D+01, 1.06532507D+01, NHp - 9 1.07533666D+01, 1.08961140D+01, 1.12233136D+01, 1.14033288D+01, NHp - A 1.15963700D+01, 1.22385083D+01, 1.25363075D+01, 1.28705208D+01, NHp - B 1.31908119D+01, 1.35317498D+01, 1.38280902D+01, 1.40976036D+01, NHp - C 1.46117167D+01, 1.50624812D+01, 1.53811036D+01, 1.57164828D+01, NHp - D 1.58854709D+01, 1.59529812D+01, 1.59957277D+01, 8*0.0D+00/ NHp - DATA TK_OHp/ 40422 - 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020199978070, OHp - 2 1.051574913460, 1.132400167792, 1.226424924576, 1.336375070146, OHp - 3 1.407674784243, 1.480225020952, 1.623074950289, 1.771875030384, OHp - 4 1.928999806225, 2.099300238931, 2.274849648945, 2.463449823628, OHp - 5 2.658125163054, 2.838249785815, 3.002274619526, 3.227200017440, OHp - 6 3.464775097135, 3.579400028538, 3.719250093653, 3.806475050206, OHp - 7 3.897475030279, 4.124400086359, 4.198924989793, 4.276374919844, OHp - 8 4.346749981471, 4.382574718561, 4.418949848636, 4.470575180979, OHp - 9 4.542274566584, 4.594225101809, 4.650049632718, 4.730074543464, OHp - A 4.805825170321, 4.869150042642, 4.943349977879, 5.017950010839, OHp - B 5.121550226417, 5.219100082872, 5.398024947765, 5.549825136962, OHp - C 5.687125068679, 5.847499859363, 5.938799779592, 5.976100196564, OHp - D 6.000000000000, 10*0.0D+00/ OHp - DATA K_OHp/ 40422 - 1 -6.93195943D-06, 5.46684666D-02, 1.35800611D-01, 3.41848950D-01, OHp - 2 8.45630968D-01, 2.00424978D+00, 3.13334490D+00, 4.21079765D+00, OHp - 3 4.79612339D+00, 5.31677763D+00, 6.16498595D+00, 6.85976771D+00, OHp - 4 7.44548568D+00, 7.96120669D+00, 8.40457006D+00, 8.81450954D+00, OHp - 5 9.19043866D+00, 9.50950492D+00, 9.77948825D+00, 1.01090344D+01, OHp - 6 1.03893882D+01, 1.04960975D+01, 1.05966202D+01, 1.06400449D+01, OHp - 7 1.06701774D+01, 1.07320795D+01, 1.07732466D+01, 1.08449910D+01, OHp - 8 1.09553870D+01, 1.10354947D+01, 1.11357648D+01, 1.13091281D+01, OHp - 9 1.15941579D+01, 1.18177131D+01, 1.20647588D+01, 1.24299451D+01, OHp - A 1.27960009D+01, 1.31187284D+01, 1.35042119D+01, 1.38810844D+01, OHp - B 1.43617483D+01, 1.47597680D+01, 1.53656946D+01, 1.57841612D+01, OHp - C 1.61106182D+01, 1.64489817D+01, 1.66267536D+01, 1.66969617D+01, OHp - D 1.67412975D+01, 10*0.0D+00/ OHp - DATA TK_HFp/ 40422 - 1 1.000000000000, 1.003400066234, 1.008650201649, 1.022125012172, HFp - 2 1.056549866703, 1.144874981870, 1.248024950002, 1.373049967155, HFp - 3 1.518774938598, 1.674075177773, 1.832875005444, 2.006824816673, HFp - 4 2.171049886425, 2.337524634969, 2.498600217289, 2.670350021624, HFp - 5 2.902400142866, 3.205249977982, 3.515650223163, 3.765175302424, HFp - 6 3.871900286027, 3.981999960612, 4.091299936892, 4.194874723272, HFp - 7 4.272949974564, 4.351375155530, 4.446324967208, 4.487750157478, HFp - 8 4.530399818299, 4.571525010409, 4.611099901716, 4.681525048394, HFp - 9 4.761724929906, 4.840025170797, 4.916449729221, 4.994050033670, HFp - A 5.153225022767, 5.337124693446, 5.519850424404, 5.662425378258, HFp - B 5.831275198037, 5.933375073239, 6.000000000000, 16*0.0D+00/ HFp - DATA K_HFp/ 40422 - 1 -4.71388330D-05, 5.06068240D-02, 1.28169560D-01, 3.23706694D-01, HFp - 2 8.01026617D-01, 1.89330316D+00, 2.96336550D+00, 4.02130985D+00, HFp - 3 4.99670504D+00, 5.80765825D+00, 6.46102172D+00, 7.03450745D+00, HFp - 4 7.48427125D+00, 7.88292466D+00, 8.23441610D+00, 8.58355629D+00, HFp - 5 9.02004237D+00, 9.52065877D+00, 9.92504169D+00, 1.01536964D+01, HFp - 6 1.02223189D+01, 1.02764776D+01, 1.03202229D+01, 1.03627022D+01, HFp - 7 1.04033811D+01, 1.04635290D+01, 1.05985062D+01, 1.06939464D+01, HFp - 8 1.08201814D+01, 1.09663603D+01, 1.11239590D+01, 1.14250539D+01, HFp - 9 1.17693922D+01, 1.20870282D+01, 1.23729654D+01, 1.26387025D+01, HFp - A 1.31156633D+01, 1.35785383D+01, 1.39741555D+01, 1.42527230D+01, HFp - B 1.45593930D+01, 1.47360000D+01, 1.48485018D+01, 16*0.0D+00/ HFp - DATA TK_NeHp/ 40422 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020249978956, NeHp - 2 1.051724888440, 1.132875179447, 1.225974917066, 1.337050080020, NeHp - 3 1.408949820532, 1.482750092780, 1.628675088173, 1.779725211726, NeHp - 4 1.938850028643, 2.110099698252, 2.290799815993, 2.479124680174, NeHp - 5 2.686400181032, 2.821399986552, 2.954275049384, 3.148524860406, NeHp - 6 3.450299857493, 3.558550105524, 3.667924642805, 3.787325354642, NeHp - 7 3.951225076054, 4.072825179123, 4.176075016266, 4.249400121697, NeHp - 8 4.317950045398, 4.375449914592, 4.426599918534, 4.459850075218, NeHp - 9 4.493900067978, 4.532925206823, 4.572875154044, 4.605799712193, NeHp - A 4.641275123000, 4.680350246965, 4.720125238993, 4.797824722854, NeHp - B 4.896775158491, 5.096025097068, 5.291749657432, 5.508599924040, NeHp - C 5.656174976873, 5.823325080491, 5.929550204523, 5.972574854486, NeHp - D 6.000000000000, 10*0.0D+00/ NeHp - DATA K_NeHp/ 40422 - 1 -5.06053020D-05, 5.07850705D-02, 1.25637999D-01, 3.16174868D-01, NeHp - 2 7.82844568D-01, 1.85853511D+00, 2.89577102D+00, 3.90831314D+00, NeHp - 3 4.45777157D+00, 4.95100149D+00, 5.75808809D+00, 6.41664373D+00, NeHp - 4 6.97357243D+00, 7.46453494D+00, 7.90015901D+00, 8.29450303D+00, NeHp - 5 8.68282830D+00, 8.91744166D+00, 9.13511304D+00, 9.42322959D+00, NeHp - 6 9.77267145D+00, 9.86222647D+00, 9.93089976D+00, 9.98376257D+00, NeHp - 7 1.00425978D+01, 1.00990089D+01, 1.01646222D+01, 1.02229008D+01, NeHp - 8 1.02903001D+01, 1.03684528D+01, 1.04761566D+01, 1.05783511D+01, NeHp - 9 1.07154004D+01, 1.09105671D+01, 1.11404948D+01, 1.13416407D+01, NeHp - A 1.15610315D+01, 1.17987923D+01, 1.20320669D+01, 1.24551946D+01, NeHp - B 1.29301155D+01, 1.37043199D+01, 1.42949332D+01, 1.48248558D+01, NeHp - C 1.51370666D+01, 1.54594157D+01, 1.56518299D+01, 1.57276214D+01, NeHp - D 1.57753715D+01, 10*0.0D+00/ NeHp - DATA TK_MgHp/ 40422 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, MgHp - 2 1.051799875930, 1.132900180096, 1.229725007541, 1.338925130840, MgHp - 3 1.413999931073, 1.490199785835, 1.635975078529, 1.791149998880, MgHp - 4 1.951099823240, 2.106824916227, 2.274824653015, 2.426000038630, MgHp - 5 2.576250088214, 2.737150106392, 3.000374937285, 3.284050018068, MgHp - 6 3.422574685907, 3.563299856186, 3.677599774065, 3.784474928285, MgHp - 7 3.918399755207, 4.036600193246, 4.117825235671, 4.195549820305, MgHp - 8 4.237900130979, 4.274449718435, 4.320049718149, 4.359999652610, MgHp - 9 4.401574960104, 4.442675072401, 4.482500089622, 4.520450392892, MgHp - A 4.589850112152, 4.668199692478, 4.746100114703, 4.819324807807, MgHp - B 4.891275124276, 5.063849769633, 5.156350022644, 5.254149931375, MgHp - C 5.365249824793, 5.468499950496, 5.635125215265, 5.797974751554, MgHp - D 5.920100069738, 5.968975051605, 6.000000000000, 8*0.0D+00/ MgHp - DATA K_MgHp/ 40422 - 1 -1.80304295D-05, 5.22096856D-02, 1.29085736D-01, 3.25025854D-01, MgHp - 2 8.03873360D-01, 1.90159885D+00, 2.99652833D+00, 4.00545701D+00, MgHp - 3 4.58728442D+00, 5.10167798D+00, 5.91508685D+00, 6.59578240D+00, MgHp - 4 7.15701490D+00, 7.60802610D+00, 8.02174179D+00, 8.34909123D+00, MgHp - 5 8.64435647D+00, 8.93345367D+00, 9.34260527D+00, 9.68283264D+00, MgHp - 6 9.81162268D+00, 9.91751187D+00, 9.98346109D+00, 1.00295788D+01, MgHp - 7 1.00745975D+01, 1.01134465D+01, 1.01436133D+01, 1.01803009D+01, MgHp - 8 1.02091145D+01, 1.02443246D+01, 1.03101405D+01, 1.03962263D+01, MgHp - 9 1.05209070D+01, 1.06811367D+01, 1.08674862D+01, 1.10662511D+01, MgHp - A 1.14569382D+01, 1.18997268D+01, 1.23130078D+01, 1.26676491D+01, MgHp - B 1.29836644D+01, 1.36279452D+01, 1.39206788D+01, 1.42003960D+01, MgHp - C 1.44893133D+01, 1.47365148D+01, 1.51026666D+01, 1.54306908D+01, MgHp - D 1.56617328D+01, 1.57512202D+01, 1.58072389D+01, 8*0.0D+00/ MgHp - DATA TK_AlHp/ 40422 - 1 1.000000000000, 1.007525191828, 1.019174961821, 1.048975153318, AlHp - 2 1.125600019488, 1.216900191976, 1.320525172999, 1.461750078970, AlHp - 3 1.597074826767, 1.741399813394, 1.894224961332, 2.059500322306, AlHp - 4 2.236099896954, 2.396400215533, 2.557999999175, 2.728774752808, AlHp - 5 2.967949826725, 3.358649884004, 3.477499966247, 3.595925110950, AlHp - 6 3.711349817797, 3.852974873306, 3.960474962495, 4.059275251386, AlHp - 7 4.136050057471, 4.217099797790, 4.276724995018, 4.336649766979, AlHp - 8 4.371675236359, 4.407125197535, 4.449524880416, 4.487175131411, AlHp - 9 4.539375083205, 4.585199985237, 4.650399709400, 4.716724856256, AlHp - A 4.796199879052, 4.875799867429, 5.052499759462, 5.147050123621, AlHp - B 5.253824859800, 5.359399746458, 5.470200218530, 5.679800269184, AlHp - C 5.855024529327, 5.944299809410, 6.000000000000, 12*0.0D+00/ AlHp - DATA K_AlHp/ 40422 - 1 2.20071054D-05, 1.12306708D-01, 2.82708683D-01, 7.00356241D-01, AlHp - 2 1.66424030D+00, 2.63495523D+00, 3.54659748D+00, 4.53719311D+00, AlHp - 3 5.28257345D+00, 5.91841384D+00, 6.46311466D+00, 6.94763465D+00, AlHp - 4 7.38301810D+00, 7.72801735D+00, 8.04211527D+00, 8.34458000D+00, AlHp - 5 8.71354790D+00, 9.15341016D+00, 9.24619792D+00, 9.31975210D+00, AlHp - 6 9.37662867D+00, 9.43944812D+00, 9.49432322D+00, 9.56061986D+00, AlHp - 7 9.62998326D+00, 9.73030973D+00, 9.83412922D+00, 9.98334093D+00, AlHp - 8 1.01007519D+01, 1.02472621D+01, 1.04605328D+01, 1.06812148D+01, AlHp - 9 1.10221625D+01, 1.13385963D+01, 1.17890184D+01, 1.22245166D+01, AlHp - A 1.26996170D+01, 1.31205317D+01, 1.38817741D+01, 1.42115444D+01, AlHp - B 1.45360908D+01, 1.48185712D+01, 1.50839984D+01, 1.55255387D+01, AlHp - C 1.58546141D+01, 1.60129486D+01, 1.61093026D+01, 12*0.0D+00/ AlHp - DATA TK_SiHp/ 40422 - 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019624968752, SiHp - 2 1.050175146983, 1.128500079260, 1.217625189229, 1.328949906651, SiHp - 3 1.455299929420, 1.586450073053, 1.732925091882, 1.910574851709, SiHp - 4 2.032375240408, 2.156850148801, 2.282500268994, 2.407125183685, SiHp - 5 2.711274834774, 2.888199969546, 3.009875196495, 3.141575073684, SiHp - 6 3.408175159181, 3.579974929742, 3.754775062953, 3.824974800156, SiHp - 7 3.899499700899, 4.008549923519, 4.115849952338, 4.202325305576, SiHp - 8 4.245224956339, 4.286125081379, 4.331450243876, 4.378399779200, SiHp - 9 4.423649896554, 4.468099872662, 4.546374865916, 4.622850362096, SiHp - A 4.704275048424, 4.785024850341, 4.868875087366, 4.954375039390, SiHp - B 5.107425057750, 5.305400243001, 5.496925284559, 5.645375387468, SiHp - C 5.820424791915, 5.929050099088, 5.972349864170, 6.000000000000, SiHp - D 11*0.0D+00/ SiHp - DATA K_SiHp/ 40422 - 1 -1.93932901D-05, 5.16214326D-02, 1.26608007D-01, 3.18706892D-01, SiHp - 2 7.89508649D-01, 1.86873993D+00, 2.90464914D+00, 3.96675924D+00, SiHp - 3 4.92932407D+00, 5.72260365D+00, 6.42701754D+00, 7.10368952D+00, SiHp - 4 7.49538595D+00, 7.86078103D+00, 8.20754043D+00, 8.53374917D+00, SiHp - 5 9.24903756D+00, 9.60689348D+00, 9.82529309D+00, 1.00343990D+01, SiHp - 6 1.03716445D+01, 1.05325983D+01, 1.06495290D+01, 1.06802329D+01, SiHp - 7 1.07021222D+01, 1.07205027D+01, 1.07402767D+01, 1.07771453D+01, SiHp - 8 1.08105803D+01, 1.08579420D+01, 1.09355801D+01, 1.10531741D+01, SiHp - 9 1.12091405D+01, 1.14039873D+01, 1.18286109D+01, 1.22994814D+01, SiHp - A 1.28097930D+01, 1.32920273D+01, 1.37516435D+01, 1.41730534D+01, SiHp - B 1.48170913D+01, 1.54825753D+01, 1.60002606D+01, 1.63438502D+01, SiHp - C 1.67050507D+01, 1.69119965D+01, 1.69916457D+01, 1.70417701D+01, SiHp - D 11*0.0D+00/ SiHp - DATA TK_PHp/ 40422 - 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021299997557, PHp - 2 1.054424803823, 1.138674842184, 1.245299885706, 1.372099943697, PHp - 3 1.532299838159, 1.714675160465, 1.815175067060, 1.916224984521, PHp - 4 2.013575032943, 2.124225125953, 2.240649922665, 2.350325333184, PHp - 5 2.566149829396, 2.741700140571, 2.893425129185, 3.019075255999, PHp - 6 3.143300090372, 3.277075060901, 3.406925156855, 3.527600143980, PHp - 7 3.673749911717, 3.790299926925, 3.970875121401, 4.069524786536, PHp - 8 4.121450181796, 4.172299689482, 4.216649878360, 4.256674848700, PHp - 9 4.341624883090, 4.377249626325, 4.414275088265, 4.455274984550, PHp - A 4.491575104697, 4.566449888865, 4.640250295768, 4.717574734399, PHp - B 4.796024909429, 4.877699619073, 4.960150021798, 5.116100002721, PHp - C 5.209950065233, 5.322650209648, 5.428825033636, 5.536100073658, PHp - D 5.679800269184, 5.817800078706, 5.928224925120, 5.972174894183, PHp - E 6.000000000000, 6*0.0D+00/ PHp - DATA K_PHp/ 40422 - 1 -2.21189332D-05, 4.67322218D-02, 1.17696823D-01, 2.96522619D-01, PHp - 2 7.34052087D-01, 1.72912009D+00, 2.78083762D+00, 3.78966933D+00, PHp - 3 4.78125593D+00, 5.64645801D+00, 6.04739729D+00, 6.41769103D+00, PHp - 4 6.75303536D+00, 7.11502142D+00, 7.47760105D+00, 7.80339956D+00, PHp - 5 8.39718674D+00, 8.82866333D+00, 9.16183510D+00, 9.40828567D+00, PHp - 6 9.62469373D+00, 9.82807395D+00, 9.99911652D+00, 1.01392512D+01, PHp - 7 1.02908236D+01, 1.03992671D+01, 1.05365025D+01, 1.05897233D+01, PHp - 8 1.06124758D+01, 1.06337652D+01, 1.06546316D+01, 1.06790185D+01, PHp - 9 1.07712017D+01, 1.08369139D+01, 1.09277368D+01, 1.10567143D+01, PHp - A 1.11944835D+01, 1.15337673D+01, 1.19112918D+01, 1.23178512D+01, PHp - B 1.27155206D+01, 1.30980571D+01, 1.34462826D+01, 1.40069740D+01, PHp - C 1.42929596D+01, 1.45972034D+01, 1.48534250D+01, 1.50895007D+01, PHp - D 1.53791269D+01, 1.56365642D+01, 1.58320600D+01, 1.59078392D+01, PHp - E 1.59553023D+01, 6*0.0D+00/ PHp - DATA TK_SHp/ 40422 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, SHp - 2 1.050575080262, 1.129625111101, 1.224274879007, 1.331574966279, SHp - 3 1.403175158371, 1.475549906148, 1.611850173484, 1.757125164364, SHp - 4 1.913599940175, 2.085649936274, 2.266875038366, 2.443649906129, SHp - 5 2.624775036688, 2.736349931885, 2.839800123905, 3.096749978389, SHp - 6 3.219300106777, 3.363500014732, 3.464425024888, 3.560100388733, SHp - 7 3.736224909818, 3.859074817535, 3.991275052179, 4.051449940310, SHp - 8 4.113425046194, 4.174250032965, 4.235124684129, 4.288000285910, SHp - 9 4.365574886165, 4.420175032195, 4.476775083079, 4.560950260910, SHp - A 4.651724999694, 4.724950380037, 4.804900290853, 4.879875107863, SHp - B 4.955800111549, 5.039375076104, 5.118600117926, 5.316374864547, SHp - C 5.428900049601, 5.539450045976, 5.720250245335, 5.858074976787, SHp - D 5.946249960115, 6.000000000000, 9*0.0D+00/ SHp - DATA K_SHp/ 40422 - 1 -4.78509162D-05, 5.26765180D-02, 1.29451672D-01, 3.25599777D-01, SHp - 2 8.05619462D-01, 1.90656224D+00, 3.01101436D+00, 4.03641897D+00, SHp - 3 4.61237929D+00, 5.12211721D+00, 5.92230039D+00, 6.59947119D+00, SHp - 4 7.18382449D+00, 7.70545865D+00, 8.16212928D+00, 8.54644653D+00, SHp - 5 8.89856095D+00, 9.10015331D+00, 9.27784858D+00, 9.67562916D+00, SHp - 6 9.83944421D+00, 1.00095249D+01, 1.01151830D+01, 1.02074376D+01, SHp - 7 1.03698574D+01, 1.04899733D+01, 1.06311695D+01, 1.06982761D+01, SHp - 8 1.07684729D+01, 1.08393120D+01, 1.09161789D+01, 1.09951723D+01, SHp - 9 1.11552786D+01, 1.13171695D+01, 1.15349581D+01, 1.19397564D+01, SHp - A 1.24449161D+01, 1.28698832D+01, 1.33212269D+01, 1.37150404D+01, SHp - B 1.40773361D+01, 1.44330696D+01, 1.47321333D+01, 1.53495609D+01, SHp - C 1.56400443D+01, 1.58956331D+01, 1.62687943D+01, 1.65275395D+01, SHp - D 1.66849281D+01, 1.67784230D+01, 9*0.0D+00/ SHp - DATA TK_HClp/ 40422 - 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019899972987, HClp - 2 1.050825038562, 1.130350128435, 1.224624889526, 1.333600013446, HClp - 3 1.476574929038, 1.614049940653, 1.759825234604, 1.909374818456, HClp - 4 2.065749752718, 2.252599614726, 2.429075100239, 2.603774746214, HClp - 5 2.728399812396, 2.845025250972, 3.094075077330, 3.300475109529, HClp - 6 3.483649890661, 3.647550008122, 3.824449888976, 3.951375106381, HClp - 7 4.054275149053, 4.153125038347, 4.238050106830, 4.316674939106, HClp - 8 4.371225138501, 4.425125160972, 4.474575280489, 4.541624685223, HClp - 9 4.593374926570, 4.640175308409, 4.750149977688, 4.810725295328, HClp - A 4.874975009785, 4.948075137088, 5.022175083991, 5.159674889215, HClp - B 5.332125365639, 5.504675043398, 5.655849906673, 5.832775403548, HClp - C 5.933225042271, 5.973975153939, 6.000000000000, 12*0.0D+00/ HClp - DATA K_HClp/ 40422 - 1 -6.26362057D-05, 4.97640397D-02, 1.22751094D-01, 3.09579182D-01, HClp - 2 7.67466392D-01, 1.82621548D+00, 2.88934590D+00, 3.90500371D+00, HClp - 3 4.96512490D+00, 5.76385127D+00, 6.43816134D+00, 6.99624257D+00, HClp - 4 7.47679676D+00, 7.95660376D+00, 8.35025069D+00, 8.71021376D+00, HClp - 5 8.95790015D+00, 9.18372940D+00, 9.63151121D+00, 9.94422701D+00, HClp - 6 1.01686119D+01, 1.03296271D+01, 1.04614987D+01, 1.05247841D+01, HClp - 7 1.05607144D+01, 1.05941536D+01, 1.06374809D+01, 1.07140656D+01, HClp - 8 1.08072716D+01, 1.09449205D+01, 1.11145463D+01, 1.14052513D+01, HClp - 9 1.16696904D+01, 1.19324873D+01, 1.25981851D+01, 1.29662151D+01, HClp - A 1.33401043D+01, 1.37359643D+01, 1.41019232D+01, 1.46914917D+01, HClp - B 1.52948497D+01, 1.57876768D+01, 1.61558473D+01, 1.65349343D+01, HClp - C 1.67322846D+01, 1.68094707D+01, 1.68580031D+01, 12*0.0D+00/ HClp - DATA TK_ZnHp/ 40422 - 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019699969907, ZnHp - 2 1.050325121963, 1.129050094827, 1.222599828664, 1.329349917419, ZnHp - 3 1.401950133380, 1.475374902240, 1.615224795334, 1.762399837339, ZnHp - 4 1.920400085252, 2.091874840772, 2.271675170797, 2.433450079408, ZnHp - 5 2.601550113686, 2.781375023398, 3.036375132112, 3.275799792763, ZnHp - 6 3.414500056002, 3.660649992014, 3.765975169452, 3.876024818599, ZnHp - 7 4.100250353717, 4.174150011352, 4.213449830833, 4.251199803071, ZnHp - 8 4.356299817883, 4.402800112430, 4.448125114126, 4.494300000242, ZnHp - 9 4.551050021989, 4.606174796047, 4.646250234604, 4.687674982974, ZnHp - A 4.770575348568, 4.842849809706, 4.914075116060, 5.079624984262, ZnHp - B 5.172974766946, 5.273099930460, 5.391550079900, 5.498850199039, ZnHp - C 5.648674828634, 5.817750087188, 5.927449780494, 5.971749967073, ZnHp - D 6.000000000000, 10*0.0D+00/ ZnHp - DATA K_ZnHp/ 40422 - 1 -4.76894220D-05, 5.15643176D-02, 1.26916882D-01, 3.19695571D-01, ZnHp - 2 7.91294364D-01, 1.87476046D+00, 2.95581888D+00, 3.96844668D+00, ZnHp - 3 4.54819156D+00, 5.06077119D+00, 5.87193140D+00, 6.54757762D+00, ZnHp - 4 7.12838391D+00, 7.64104651D+00, 8.08941290D+00, 8.44012918D+00, ZnHp - 5 8.76817319D+00, 9.08700452D+00, 9.47842339D+00, 9.76849353D+00, ZnHp - 6 9.90039714D+00, 1.00610248D+01, 1.00958657D+01, 1.01170073D+01, ZnHp - 7 1.01774998D+01, 1.02220780D+01, 1.02560560D+01, 1.02989884D+01, ZnHp - 8 1.05105184D+01, 1.06691924D+01, 1.08697900D+01, 1.11161775D+01, ZnHp - 9 1.14600094D+01, 1.18147420D+01, 1.20740507D+01, 1.23369666D+01, ZnHp - A 1.28342707D+01, 1.32290322D+01, 1.35816329D+01, 1.42766049D+01, ZnHp - B 1.46050550D+01, 1.49176403D+01, 1.52451335D+01, 1.55107777D+01, ZnHp - C 1.58445398D+01, 1.61834908D+01, 1.63880549D+01, 1.64680073D+01, ZnHp - D 1.65183002D+01, 10*0.0D+00/ ZnHp - DATA TK_HBrp/ 40422 - 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020099976299, HBrp - 2 1.051374946821, 1.131750155313, 1.226599927496, 1.336100066124, HBrp - 3 1.480625032643, 1.620024890506, 1.766574905840, 1.922525136043, HBrp - 4 2.092799804557, 2.271075272040, 2.447425202139, 2.624800032527, HBrp - 5 2.775724770896, 2.981774919295, 3.152850102995, 3.305650196346, HBrp - 6 3.507224751204, 3.650799797036, 3.786975276873, 3.867100231622, HBrp - 7 3.948500055113, 4.052899847257, 4.146700166982, 4.226100192454, HBrp - 8 4.301724914099, 4.350800245300, 4.399624673387, 4.450774968491, HBrp - 9 4.499175146854, 4.566474894031, 4.658700067817, 4.750824867086, HBrp - A 4.841174968634, 4.919825034868, 4.998400263247, 5.146350238872, HBrp - B 5.325599939802, 5.499125156446, 5.648274895671, 5.825024815040, HBrp - C 5.930275254664, 5.972849913307, 6.000000000000, 12*0.0D+00/ HBrp - DATA K_HBrp/ 40422 - 1 -4.15139705D-05, 5.00763842D-02, 1.23682826D-01, 3.11947316D-01, HBrp - 2 7.73336101D-01, 1.83663596D+00, 2.89523569D+00, 3.90153401D+00, HBrp - 3 4.95414355D+00, 5.74688555D+00, 6.40956887D+00, 6.97698007D+00, HBrp - 4 7.48303571D+00, 7.92629283D+00, 8.30633497D+00, 8.64935327D+00, HBrp - 5 8.91902274D+00, 9.25844414D+00, 9.51453603D+00, 9.72373067D+00, HBrp - 6 9.96975481D+00, 1.01211271D+01, 1.02410623D+01, 1.02974580D+01, HBrp - 7 1.03430032D+01, 1.03885201D+01, 1.04275123D+01, 1.04721301D+01, HBrp - 8 1.05445657D+01, 1.06220795D+01, 1.07343139D+01, 1.08953159D+01, HBrp - 9 1.10871538D+01, 1.14052598D+01, 1.19023793D+01, 1.24230613D+01, HBrp - A 1.29178349D+01, 1.33181282D+01, 1.36839957D+01, 1.42823815D+01, HBrp - B 1.48745455D+01, 1.53460647D+01, 1.56953773D+01, 1.60631260D+01, HBrp - C 1.62649880D+01, 1.63438272D+01, 1.63933642D+01, 12*0.0D+00/ HBrp - DATA TK_CdHp/ 40422 - 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019699969907, CdHp - 2 1.050350117793, 1.129150097657, 1.223024841437, 1.329399918765, CdHp - 3 1.402025134875, 1.475649908381, 1.616324817671, 1.765874889605, CdHp - 4 1.923150147427, 2.091149956151, 2.269900432729, 2.431175093239, CdHp - 5 2.589800115690, 2.763900111933, 2.999025165823, 3.269800417427, CdHp - 6 3.412650349321, 3.549300047424, 3.657850191510, 3.767224961683, CdHp - 7 3.879675048325, 4.006949784358, 4.097974950386, 4.173699914093, CdHp - 8 4.213249786582, 4.251349775947, 4.353174865434, 4.398174915894, CdHp - 9 4.442225043168, 4.487525196871, 4.543749811773, 4.596150065159, CdHp - A 4.634925205276, 4.675000206902, 4.754550023767, 4.825499896710, CdHp - B 4.895300417337, 5.063274862696, 5.160224882397, 5.270250406669, CdHp - C 5.385875084066, 5.502349608062, 5.649749648471, 5.812949922767, CdHp - D 5.925750061150, 5.971100078552, 6.000000000000, 8*0.0D+00/ CdHp - DATA K_CdHp/ 40422 - 1 2.64758858D-05, 5.10104738D-02, 1.25448221D-01, 3.15897732D-01, CdHp - 2 7.82237637D-01, 1.85405654D+00, 2.92632912D+00, 3.92429973D+00, CdHp - 3 4.49833733D+00, 5.00717605D+00, 5.81478128D+00, 6.49335874D+00, CdHp - 4 7.06490960D+00, 7.56352115D+00, 8.00764173D+00, 8.35648864D+00, CdHp - 5 8.66613387D+00, 8.97519791D+00, 9.33793812D+00, 9.66486739D+00, CdHp - 6 9.79686479D+00, 9.89498048D+00, 9.94997846D+00, 9.98418038D+00, CdHp - 7 1.00039585D+01, 1.00259087D+01, 1.00548926D+01, 1.00968999D+01, CdHp - 8 1.01296575D+01, 1.01722120D+01, 1.03785711D+01, 1.05349117D+01, CdHp - 9 1.07344975D+01, 1.09831815D+01, 1.13345697D+01, 1.16815052D+01, CdHp - A 1.19386624D+01, 1.21984468D+01, 1.26834423D+01, 1.30748298D+01, CdHp - B 1.34217391D+01, 1.41219634D+01, 1.44566487D+01, 1.47900921D+01, CdHp - C 1.50991971D+01, 1.53779201D+01, 1.56958042D+01, 1.60152476D+01, CdHp - D 1.62217491D+01, 1.63022249D+01, 1.63528524D+01, 8*0.0D+00/ CdHp - DATA TK_HgHp/ 40422 - 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019399965286, HgHp - 2 1.049575166697, 1.127125044746, 1.219199931165, 1.324499903914, HgHp - 3 1.395149973787, 1.467050191295, 1.603449980545, 1.747499950897, HgHp - 4 1.902150125014, 2.068075023941, 2.243900064837, 2.411600191499, HgHp - 5 2.581925323829, 2.696725066491, 2.799850171850, 3.068574937063, HgHp - 6 3.407550271985, 3.525424701948, 3.672474638707, 3.763399989870, HgHp - 7 3.863824978740, 3.971250057355, 4.081650277522, 4.158500100080, HgHp - 8 4.237100109273, 4.348850134182, 4.396725162830, 4.443649909472, HgHp - 9 4.490849947660, 4.548574902405, 4.605724695422, 4.646625171889, HgHp - A 4.689149735011, 4.775399690602, 4.848875133517, 4.922199700610, HgHp - B 5.086124841991, 5.270075436415, 5.386399993708, 5.497025306051, HgHp - C 5.648599841203, 5.819674760642, 5.928124904033, 5.971999924197, HgHp - D 6.000000000000, 10*0.0D+00/ HgHp - DATA K_HgHp/ 40422 - 1 1.71650399D-05, 5.08915606D-02, 1.24554354D-01, 3.12994227D-01, HgHp - 2 7.75271360D-01, 1.83902535D+00, 2.90256830D+00, 3.90395023D+00, HgHp - 3 4.47132953D+00, 4.97763783D+00, 5.77863319D+00, 6.45088066D+00, HgHp - 4 7.03024688D+00, 7.53692973D+00, 7.98498452D+00, 8.35463765D+00, HgHp - 5 8.69086496D+00, 8.90070132D+00, 9.07865611D+00, 9.48852830D+00, HgHp - 6 9.87332716D+00, 9.97126587D+00, 1.00650755D+01, 1.01053363D+01, HgHp - 7 1.01355231D+01, 1.01612372D+01, 1.02006832D+01, 1.02501644D+01, HgHp - 8 1.03357795D+01, 1.05757792D+01, 1.07465618D+01, 1.09611274D+01, HgHp - 9 1.12194901D+01, 1.15767782D+01, 1.19526910D+01, 1.22239292D+01, HgHp - A 1.25014015D+01, 1.30355409D+01, 1.34516624D+01, 1.38290501D+01, HgHp - B 1.45470305D+01, 1.51867736D+01, 1.55246868D+01, 1.58105540D+01, HgHp - C 1.61598232D+01, 1.65114709D+01, 1.67176302D+01, 1.67981693D+01, HgHp - D 1.68488180D+01, 10*0.0D+00/ HgHp - DATA TK_CHm/ 40422 - 1 1.000000000000, 1.003375065592, 1.008550200776, 1.021825006858, CHm - 2 1.055799842731, 1.143074936755, 1.248149954484, 1.365124785692, CHm - 3 1.444150157943, 1.523775070026, 1.598399855427, 1.678224783930, CHm - 4 1.842300193841, 2.009450113790, 2.160274917637, 2.319674761953, CHm - 5 2.483549895004, 2.650199658706, 2.756324887957, 2.863949944739, CHm - 6 3.150574732362, 3.258274857725, 3.361149890685, 3.614749823450, CHm - 7 3.768525141461, 3.864149925082, 3.961674749678, 4.058024989602, CHm - 8 4.133674955969, 4.212374641702, 4.270625349723, 4.325349878536, CHm - 9 4.363325042589, 4.401274893545, 4.443949859341, 4.480549673380, CHm - A 4.570899877677, 4.640125316837, 4.710349992048, 4.796799774901, CHm - B 4.885025214138, 5.056050129414, 5.257524711850, 5.373425274002, CHm - C 5.491275042500, 5.610924859666, 5.738075104137, 5.906049958885, CHm - D 6.000000000000, 10*0.0D+00/ CHm - DATA K_CHm/ 40422 - 1 4.09946838D-05, 5.63569027D-02, 1.41943139D-01, 3.57354411D-01, CHm - 2 8.82546068D-01, 2.07494809D+00, 3.25617312D+00, 4.31232751D+00, CHm - 3 4.90396146D+00, 5.42011669D+00, 5.84309994D+00, 6.24126755D+00, CHm - 4 6.92127878D+00, 7.47374228D+00, 7.88841920D+00, 8.26677257D+00, CHm - 5 8.61105379D+00, 8.92907501D+00, 9.11918112D+00, 9.30352962D+00, CHm - 6 9.74636427D+00, 9.88916009D+00, 1.00115532D+01, 1.02662905D+01, CHm - 7 1.04018406D+01, 1.04789567D+01, 1.05519038D+01, 1.06220305D+01, CHm - 8 1.06798370D+01, 1.07488069D+01, 1.08135182D+01, 1.08953438D+01, CHm - 9 1.09702642D+01, 1.10635548D+01, 1.11913417D+01, 1.13180169D+01, CHm - A 1.16713205D+01, 1.19510828D+01, 1.22229108D+01, 1.25302512D+01, CHm - B 1.28101405D+01, 1.32656357D+01, 1.36932608D+01, 1.39052993D+01, CHm - C 1.41055961D+01, 1.42989725D+01, 1.44978547D+01, 1.47549079D+01, CHm - D 1.48971602D+01, 10*0.0D+00/ CHm - DATA TK_OHm/ 40422 - 1 1.000000000000, 1.003600071372, 1.009250206887, 1.023675058832, OHm - 2 1.060474963231, 1.155550110386, 1.266849927409, 1.394449961029, OHm - 3 1.481425056023, 1.570500180641, 1.658074788311, 1.752000051346, OHm - 4 1.840025148866, 1.935174954292, 2.028325018801, 2.123150304647, OHm - 5 2.265275300883, 2.405499829365, 2.579724972697, 2.753974901631, OHm - 6 2.882449705724, 2.999500085037, 3.258574920804, 3.380525022018, OHm - 7 3.491400071414, 3.683800165652, 3.834625107800, 3.943999867877, OHm - 8 4.040449891647, 4.136824923679, 4.222924929966, 4.308850163898, OHm - 9 4.342174797783, 4.378624827429, 4.415599869511, 4.450674946895, OHm - A 4.519425347456, 4.581550251780, 4.649474706560, 4.716599878528, OHm - B 4.792499538307, 4.870800075345, 5.023449873879, 5.130799984941, OHm - C 5.246225141622, 5.366375058873, 5.483749865661, 5.653674943662, OHm - D 5.810500346723, 5.929350162349, 6.000000000000, 8*0.0D+00/ OHm - DATA K_OHm/ 40422 - 1 8.64210911D-05, 6.47502944D-02, 1.65279810D-01, 4.16764648D-01, OHm - 2 1.02595680D+00, 2.40490873D+00, 3.71661719D+00, 4.90380889D+00, OHm - 3 5.56184290D+00, 6.13596960D+00, 6.62067875D+00, 7.06996605D+00, OHm - 4 7.43805032D+00, 7.79040261D+00, 8.09914999D+00, 8.38428775D+00, OHm - 5 8.76849128D+00, 9.10786443D+00, 9.48750623D+00, 9.83190007D+00, OHm - 6 1.00683842D+01, 1.02724951D+01, 1.06797484D+01, 1.08446485D+01, OHm - 7 1.09773801D+01, 1.11666345D+01, 1.12713868D+01, 1.13132475D+01, OHm - 8 1.13235372D+01, 1.13165798D+01, 1.13106212D+01, 1.13316101D+01, OHm - 9 1.13559356D+01, 1.13976879D+01, 1.14582918D+01, 1.15326705D+01, OHm - A 1.17164508D+01, 1.19061685D+01, 1.21168881D+01, 1.23151866D+01, OHm - B 1.25203548D+01, 1.27091004D+01, 1.30169874D+01, 1.31963895D+01, OHm - C 1.33667014D+01, 1.35294549D+01, 1.36820701D+01, 1.39017104D+01, OHm - D 1.41084887D+01, 1.42689698D+01, 1.43659153D+01, 8*0.0D+00/ OHm - DATA TK_SiHm/ 40422 - 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021775005972, SiHm - 2 1.055624837138, 1.142649926103, 1.247674937454, 1.365574794308, SiHm - 3 1.445550193506, 1.525600112620, 1.678074779395, 1.842750159030, SiHm - 4 2.010325174034, 2.133824983501, 2.263149936209, 2.393225080041, SiHm - 5 2.541499711022, 2.664949970742, 2.785249900548, 3.014100139850, SiHm - 6 3.170649969216, 3.306025131588, 3.438449846739, 3.559525307054, SiHm - 7 3.647749976582, 3.724600295832, 3.855549669794, 3.955800105152, SiHm - 8 4.056974969644, 4.134025030663, 4.213224781050, 4.270925301992, SiHm - 9 4.324699852805, 4.362900114764, 4.400999832532, 4.443549926183, SiHm - A 4.480074571988, 4.569599753629, 4.637674851007, 4.706925329481, SiHm - B 4.791249754741, 4.876624725092, 5.047049730273, 5.146250255337, SiHm - C 5.250424919457, 5.371150128811, 5.478074865425, 5.672024733643, SiHm - D 5.892925016559, 6.000000000000, 9*0.0D+00/ SiHm - DATA K_SiHm/ 40422 - 1 -4.56267032D-05, 5.38691936D-02, 1.36407647D-01, 3.43701647D-01, SiHm - 2 8.47980789D-01, 1.99379552D+00, 3.13362098D+00, 4.16368355D+00, SiHm - 3 4.74359925D+00, 5.24652260D+00, 6.03515003D+00, 6.70214138D+00, SiHm - 4 7.24498575D+00, 7.58336814D+00, 7.89715674D+00, 8.18152474D+00, SiHm - 5 8.47753075D+00, 8.70644500D+00, 8.91607228D+00, 9.27396538D+00, SiHm - 6 9.48121937D+00, 9.63542539D+00, 9.77170742D+00, 9.89311383D+00, SiHm - 7 9.98179232D+00, 1.00576265D+01, 1.01777093D+01, 1.02601160D+01, SiHm - 8 1.03390269D+01, 1.04008288D+01, 1.04724821D+01, 1.05377372D+01, SiHm - 9 1.06185402D+01, 1.06937508D+01, 1.07870900D+01, 1.09138740D+01, SiHm - A 1.10394892D+01, 1.13866601D+01, 1.16589926D+01, 1.19240236D+01, SiHm - B 1.22202320D+01, 1.24882404D+01, 1.29394478D+01, 1.31624247D+01, SiHm - C 1.33745045D+01, 1.36001668D+01, 1.37875978D+01, 1.41090428D+01, SiHm - D 1.44588116D+01, 1.46248862D+01, 9*0.0D+00/ SiHm - DATA TK_HSm/ 40422 - 1 1.000000000000, 1.003350064949, 1.008500200339, 1.021725005086, HSm - 2 1.055549834740, 1.142349919610, 1.247649936558, 1.365549793829, HSm - 3 1.445475191637, 1.525175102625, 1.675600092890, 1.839675138836, HSm - 4 2.010175199691, 2.162725353401, 2.325274875819, 2.464575055851, HSm - 5 2.612425184659, 2.739799807058, 2.855999753650, 3.128574810489, HSm - 6 3.281600084419, 3.448325078256, 3.572400207129, 3.763099925812, HSm - 7 3.829000091176, 3.901374908766, 4.003299740565, 4.107099978755, HSm - 8 4.192150028993, 4.236700023168, 4.275249678216, 4.361049875245, HSm - 9 4.402125082128, 4.442875038980, 4.522649991633, 4.593324916262, HSm - A 4.673199814216, 4.751899690941, 4.829999945548, 4.908725052710, HSm - B 5.096425028882, 5.285725001887, 5.511549948211, 5.821950101956, HSm - C 5.929150120175, 6.000000000000, 13*0.0D+00/ HSm - DATA K_HSm/ 40422 - 1 -2.73814678D-05, 5.84219358D-02, 1.47465745D-01, 3.71733845D-01, HSm - 2 9.17704637D-01, 2.15452660D+00, 3.38809163D+00, 4.49606688D+00, HSm - 3 5.11751702D+00, 5.65313036D+00, 6.48325990D+00, 7.18871774D+00, HSm - 4 7.76947284D+00, 8.19984458D+00, 8.59810434D+00, 8.90800985D+00, HSm - 5 9.21631358D+00, 9.46857979D+00, 9.68805727D+00, 1.01508131D+01, HSm - 6 1.03688413D+01, 1.05678570D+01, 1.06899106D+01, 1.08317783D+01, HSm - 7 1.08660221D+01, 1.08942719D+01, 1.09204774D+01, 1.09412473D+01, HSm - 8 1.09665700D+01, 1.09886970D+01, 1.10167627D+01, 1.11290736D+01, HSm - 9 1.12166714D+01, 1.13277556D+01, 1.16021822D+01, 1.18788343D+01, HSm - A 1.21950594D+01, 1.24919126D+01, 1.27654138D+01, 1.30190572D+01, HSm - B 1.35451009D+01, 1.39897137D+01, 1.44465276D+01, 1.49990484D+01, HSm - C 1.51778350D+01, 1.52937414D+01, 13*0.0D+00/ HSm - DATA TK_CN/ 40422 - 1 1.000000000000, 1.003375065592, 1.008550200776, 1.021875007743, CN - 2 1.055899845927, 1.143149938635, 1.245849897074, 1.368849858007, CN - 3 1.521825020413, 1.686774967158, 1.852624942033, 2.023549852216, CN - 4 2.175700064895, 2.335724911799, 2.488600001503, 2.638975121680, CN - 5 2.820574818290, 3.054100111429, 3.412175302473, 3.516850028930, CN - 6 3.629700056093, 3.785825021348, 3.908650073603, 4.018975255073, CN - 7 4.091049980763, 4.164475049958, 4.238275070606, 4.286100076093, CN - 8 4.334125195789, 4.379900100721, 4.425400115772, 4.468074867296, CN - 9 4.508975014847, 4.581850313862, 4.664650015928, 4.748500250212, CN - A 4.821324981472, 4.894725408563, 5.056750005252, 5.166799660560, CN - B 5.288175270876, 5.399349726143, 5.513975127665, 5.704749971308, CN - C 5.855924727616, 5.945174730311, 6.000000000000, 12*0.0D+00/ CN - DATA K_CN/ 40422 - 1 -4.35168054D-05, 6.09513054D-02, 1.53690779D-01, 3.88212218D-01, CN - 2 9.60261826D-01, 2.26807906D+00, 3.55886330D+00, 4.82212134D+00, CN - 3 6.06082554D+00, 7.08712459D+00, 7.88393348D+00, 8.53015682D+00, CN - 4 8.99987466D+00, 9.41852602D+00, 9.76729481D+00, 1.00754552D+01, CN - 5 1.04118250D+01, 1.07879532D+01, 1.12275724D+01, 1.13243052D+01, CN - 6 1.14133561D+01, 1.15183402D+01, 1.15978984D+01, 1.16727664D+01, CN - 7 1.17221783D+01, 1.17737705D+01, 1.18385031D+01, 1.19005001D+01, CN - 8 1.19911136D+01, 1.21120316D+01, 1.22681797D+01, 1.24437960D+01, CN - 9 1.26319212D+01, 1.29917419D+01, 1.34019152D+01, 1.37913082D+01, CN - A 1.41002227D+01, 1.43834197D+01, 1.49198159D+01, 1.52277206D+01, CN - B 1.55277658D+01, 1.57749572D+01, 1.60091189D+01, 1.63659597D+01, CN - C 1.66289576D+01, 1.67786103D+01, 1.68689447D+01, 12*0.0D+00/ CN - DATA TK_CO/ 40422 - 1 1.000000000000, 1.003550070088, 1.009100205577, 1.023250044358, CO - 2 1.059424939712, 1.152300153203, 1.262399835279, 1.391099887759, CO - 3 1.471849829556, 1.553424793174, 1.643324950437, 1.739149921332, CO - 4 1.821450226305, 1.910924864206, 1.995349902342, 2.081675287107, CO - 5 2.234524755494, 2.399574678606, 2.547349694821, 2.695024688502, CO - 6 2.850625275378, 3.068000034933, 3.254775055600, 3.438849779305, CO - 7 3.626249776434, 3.777450158095, 3.904299851009, 4.017149997292, CO - 8 4.101275176415, 4.139400213619, 4.177549789733, 4.214174991246, CO - 9 4.248125337669, 4.323100113172, 4.357625039296, 4.393225081612, CO - A 4.430650197645, 4.464850133114, 4.542349552895, 4.611424972483, CO - B 4.689349701389, 4.762349823286, 4.845450186189, 4.930225283852, CO - C 5.099225207454, 5.295524997221, 5.529124875607, 5.822400193443, CO - D 5.929525199251, 6.000000000000, 9*0.0D+00/ CO - DATA K_CO/ 40422 - 1 -1.38074308D-04, 6.76218783D-02, 1.72601233D-01, 4.35110677D-01, CO - 2 1.07407600D+00, 2.52441013D+00, 3.94646388D+00, 5.28640833D+00, CO - 3 5.98500861D+00, 6.59943003D+00, 7.18700295D+00, 7.72772476D+00, CO - 4 8.13447214D+00, 8.52768787D+00, 8.86054301D+00, 9.16953624D+00, CO - 5 9.65448086D+00, 1.01081854D+01, 1.04666739D+01, 1.07892938D+01, CO - 6 1.10962667D+01, 1.14689322D+01, 1.17344043D+01, 1.19503007D+01, CO - 7 1.21360086D+01, 1.22731910D+01, 1.23852918D+01, 1.24796158D+01, CO - 8 1.25370480D+01, 1.25562014D+01, 1.25704226D+01, 1.25805290D+01, CO - 9 1.25893592D+01, 1.26283911D+01, 1.26674117D+01, 1.27285776D+01, CO - A 1.28185310D+01, 1.29232630D+01, 1.32224737D+01, 1.35268501D+01, CO - B 1.38733311D+01, 1.41813481D+01, 1.45036421D+01, 1.48003569D+01, CO - C 1.53074653D+01, 1.57905349D+01, 1.62711375D+01, 1.67944189D+01, CO - D 1.69729490D+01, 1.70880208D+01, 9*0.0D+00/ CO - DATA TK_CF/ 40422 - 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021349998443, CF - 2 1.054549806722, 1.139674868302, 1.239574824259, 1.358950119179, CF - 3 1.504950123316, 1.662724925522, 1.825974837580, 1.994799890332, CF - 4 2.115574878811, 2.246450186644, 2.356374833867, 2.472349892170, CF - 5 2.621550209726, 2.788775177398, 2.994949903668, 3.230999744816, CF - 6 3.435125386655, 3.556675028204, 3.685950270555, 3.801299968950, CF - 7 3.941875002736, 4.028674956564, 4.118000206347, 4.202150267890, CF - 8 4.285274901674, 4.336649766979, 4.390850211121, 4.442100016587, CF - 9 4.493850076445, 4.549300055093, 4.603149847643, 4.654699783251, CF - A 4.726400146954, 4.803900075374, 4.873250308652, 4.940399660316, CF - B 5.106574874670, 5.282125176081, 5.503874873582, 5.655449820273, CF - C 5.825874990256, 5.930350242459, 5.972874918654, 6.000000000000, CF - D 11*0.0D+00/ CF - DATA K_CF/ 40422 - 1 -3.56314295D-05, 5.69683130D-02, 1.43492115D-01, 3.62373681D-01, CF - 2 8.97167689D-01, 2.12436640D+00, 3.33951490D+00, 4.53523031D+00, CF - 3 5.70133115D+00, 6.68311620D+00, 7.47463147D+00, 8.12133596D+00, CF - 4 8.50741383D+00, 8.87498483D+00, 9.15418217D+00, 9.42691145D+00, CF - 5 9.74987645D+00, 1.00738468D+01, 1.04119048D+01, 1.07163861D+01, CF - 6 1.09203685D+01, 1.10225198D+01, 1.11197317D+01, 1.11972509D+01, CF - 7 1.12762068D+01, 1.13137074D+01, 1.13450201D+01, 1.13799755D+01, CF - 8 1.14483206D+01, 1.15248921D+01, 1.16460510D+01, 1.18056766D+01, CF - 9 1.20148281D+01, 1.22884848D+01, 1.25889778D+01, 1.28907679D+01, CF - A 1.33068144D+01, 1.37295088D+01, 1.40760325D+01, 1.43824984D+01, CF - B 1.50320405D+01, 1.55858172D+01, 1.61524388D+01, 1.64826070D+01, CF - C 1.68173759D+01, 1.70089759D+01, 1.70846717D+01, 1.71323538D+01, CF - D 11*0.0D+00/ CF - DATA TK_SiC/ 40422 - 1 1.000000000000, 1.003425066876, 1.008725202304, 1.022300015272, SiC - 2 1.056999881087, 1.146525019356, 1.245974899658, 1.367299827334, SiC - 3 1.468325061822, 1.571525195335, 1.680424845788, 1.795725086985, SiC - 4 1.971799843426, 2.155399834195, 2.414774994770, 2.719325137006, SiC - 5 3.042274602361, 3.165099931982, 3.288625192882, 3.471824946428, SiC - 6 3.762349823286, 3.851200167212, 3.940974810667, 4.021225269507, SiC - 7 4.099200220537, 4.143200063774, 4.189724631235, 4.240074808850, SiC - 8 4.294399937623, 4.367250259122, 4.455174962801, 4.525174669722, SiC - 9 4.603424800917, 4.687824957757, 4.773624837561, 4.949224941294, SiC - A 5.069749734183, 5.201900231515, 5.334825073299, 5.469550161383, SiC - B 5.680075300316, 5.843474933734, 5.940449676178, 6.000000000000, SiC - C 15*0.0D+00/ SiC - DATA K_SiC/ 40422 - 1 -6.48840532D-05, 5.45598438D-02, 1.38381468D-01, 3.49253900D-01, SiC - 2 8.64323849D-01, 2.04989983D+00, 3.16252162D+00, 4.29074769D+00, SiC - 3 5.08214055D+00, 5.78471888D+00, 6.43521566D+00, 7.04240091D+00, SiC - 4 7.84184041D+00, 8.54571035D+00, 9.35773807D+00, 1.00815056D+01, SiC - 5 1.06179141D+01, 1.07716362D+01, 1.09031207D+01, 1.10606365D+01, SiC - 6 1.12546644D+01, 1.13120280D+01, 1.13757017D+01, 1.14489492D+01, SiC - 7 1.15603586D+01, 1.16545681D+01, 1.17863961D+01, 1.19682972D+01, SiC - 8 1.22067182D+01, 1.25811646D+01, 1.30807252D+01, 1.34821707D+01, SiC - 9 1.39079194D+01, 1.43257311D+01, 1.47036490D+01, 1.53486427D+01, SiC - A 1.57134774D+01, 1.60610784D+01, 1.63700372D+01, 1.66530034D+01, SiC - B 1.70534723D+01, 1.73408375D+01, 1.75047499D+01, 1.76035090D+01, SiC - C 15*0.0D+00/ SiC - DATA TK_CP/ 40422 - 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021249996671, CP - 2 1.054324801503, 1.139074852631, 1.238549999247, 1.358000102668, CP - 3 1.505725135606, 1.666349990798, 1.830274922098, 1.997449944304, CP - 4 2.143075055596, 2.290624844580, 2.440674725327, 2.570574823885, CP - 5 2.818075027792, 3.057599902073, 3.191549901333, 3.324574868249, CP - 6 3.405324811382, 3.487125096160, 3.676874861443, 3.753174721627, CP - 7 3.834025207667, 3.920974929225, 4.007449703389, 4.083350315283, CP - 8 4.157650244123, 4.205199968620, 4.252999681884, 4.299150016072, CP - 9 4.344550177258, 4.388800092113, 4.431725013534, 4.505225070948, CP - A 4.588474825880, 4.672824732407, 4.750549912146, 4.826300068117, CP - B 5.018175061519, 5.214400012461, 5.470125230993, 5.635150210880, CP - C 5.818549951480, 5.927074842403, 5.971649984224, 6.000000000000, CP - D 11*0.0D+00/ CP - DATA K_CP/ 40422 - 1 1.06242097D-04, 5.83385284D-02, 1.46287781D-01, 3.68594446D-01, CP - 2 9.12833664D-01, 2.16074418D+00, 3.39627418D+00, 4.61690331D+00, CP - 3 5.81706239D+00, 6.82839427D+00, 7.62913560D+00, 8.27336421D+00, CP - 4 8.73327211D+00, 9.13038832D+00, 9.48235987D+00, 9.75424084D+00, CP - 5 1.01981575D+01, 1.05375681D+01, 1.06907861D+01, 1.08161350D+01, CP - 6 1.08778238D+01, 1.09293542D+01, 1.10234112D+01, 1.10617584D+01, CP - 7 1.11078141D+01, 1.11637833D+01, 1.12245939D+01, 1.12851854D+01, CP - 8 1.13658725D+01, 1.14423185D+01, 1.15505543D+01, 1.16922487D+01, CP - 9 1.18690858D+01, 1.20731500D+01, 1.22934205D+01, 1.26968714D+01, CP - A 1.31557842D+01, 1.35943645D+01, 1.39655770D+01, 1.42961658D+01, CP - B 1.50115394D+01, 1.56004553D+01, 1.62192336D+01, 1.65591118D+01, CP - C 1.69019357D+01, 1.70927587D+01, 1.71691739D+01, 1.72172624D+01, CP - D 11*0.0D+00/ CP - DATA TK_CS/ 40422 - 1 1.000000000000, 1.003475068161, 1.008875203613, 1.022675024775, CS - 2 1.057974907591, 1.148450062567, 1.255550129392, 1.381850159020, CS - 3 1.533649830426, 1.696400218645, 1.867999847544, 2.048349833266, CS - 4 2.169174891611, 2.302374804257, 2.415124934386, 2.526274885808, CS - 5 2.818249998085, 2.949674864313, 3.096899953532, 3.326000022938, CS - 6 3.525524724083, 3.633549915863, 3.741100010149, 3.835674933211, CS - 7 3.954475016253, 4.028000069244, 4.067750062952, 4.105624676732, CS - 8 4.163400227469, 4.220500173583, 4.281049966493, 4.336824737445, CS - 9 4.388650058914, 4.468975060484, 4.541824648718, 4.612425190225, CS - A 4.685250391948, 4.780199776735, 4.877399591380, 5.071800078827, CS - B 5.286350138398, 5.508399883362, 5.660224898589, 5.829225056323, CS - C 5.931325083797, 6.000000000000, 13*0.0D+00/ CS - DATA K_CS/ 40422 - 1 -6.17515552D-05, 6.45614794D-02, 1.64103566D-01, 4.13746220D-01, CS - 2 1.02258825D+00, 2.40721549D+00, 3.77082917D+00, 5.07462801D+00, CS - 3 6.30626562D+00, 7.32240843D+00, 8.14696887D+00, 8.82321542D+00, CS - 4 9.20111500D+00, 9.57081489D+00, 9.85678882D+00, 1.01202142D+01, CS - 5 1.07278538D+01, 1.09560131D+01, 1.11765294D+01, 1.14541563D+01, CS - 6 1.16495552D+01, 1.17463730D+01, 1.18381897D+01, 1.19071676D+01, CS - 7 1.19437899D+01, 1.19167164D+01, 1.18856587D+01, 1.18491723D+01, CS - 8 1.17929322D+01, 1.17587546D+01, 1.17760609D+01, 1.18617998D+01, CS - 9 1.20053044D+01, 1.23225301D+01, 1.26628273D+01, 1.30022866D+01, CS - A 1.33412080D+01, 1.37511507D+01, 1.41286824D+01, 1.47668275D+01, CS - B 1.53312233D+01, 1.58137280D+01, 1.61058715D+01, 1.64079467D+01, CS - C 1.65821432D+01, 1.66966692D+01, 13*0.0D+00/ CS - DATA TK_CCl/ 40422 - 1 1.000000000000, 1.003225061738, 1.008050196411, 1.020524983828, CCl - 2 1.052474763338, 1.134375218385, 1.229650005349, 1.345149780763, CCl - 3 1.488749991510, 1.646975013541, 1.806199871695, 1.951799836058, CCl - 4 2.066549923229, 2.212449611807, 2.375074995082, 2.480199568422, CCl - 5 2.593474948609, 2.692400095508, 2.784324960419, 3.035374919371, CCl - 6 3.211349808916, 3.409849856866, 3.635425140775, 3.879274961116, CCl - 7 3.967774773557, 4.055200273900, 4.131074946399, 4.170724963090, CCl - 8 4.205074941928, 4.294750013924, 4.335499961056, 4.376599730421, CCl - 9 4.417549565916, 4.456775310793, 4.492075212998, 4.527575142189, CCl - A 4.569274808136, 4.608674890170, 4.686675151563, 4.762224844610, CCl - B 4.837099680865, 5.022000115257, 5.129450004535, 5.237925112167, CCl - C 5.366074996452, 5.480899722071, 5.635200202111, 5.806500058290, CCl - D 5.923174800481, 5.970100250058, 6.000000000000, 8*0.0D+00/ CCl - DATA K_CCl/ 40422 - 1 9.36274801D-05, 5.66954393D-02, 1.40711456D-01, 3.54314082D-01, CCl - 2 8.78472820D-01, 2.08522847D+00, 3.27671777D+00, 4.47298402D+00, CCl - 3 5.66219406D+00, 6.68069499D+00, 7.47610437D+00, 8.05435789D+00, CCl - 4 8.43323115D+00, 8.83800688D+00, 9.21319236D+00, 9.42795805D+00, CCl - 5 9.64523404D+00, 9.82687416D+00, 9.98946587D+00, 1.03928362D+01, CCl - 6 1.06280496D+01, 1.08430835D+01, 1.10368178D+01, 1.12089348D+01, CCl - 7 1.12648017D+01, 1.13197081D+01, 1.13747954D+01, 1.14124447D+01, CCl - 8 1.14549495D+01, 1.16474303D+01, 1.17931962D+01, 1.19834133D+01, CCl - 9 1.22115066D+01, 1.24564872D+01, 1.26900330D+01, 1.29299270D+01, CCl - A 1.32106390D+01, 1.34695060D+01, 1.39524700D+01, 1.43764623D+01, CCl - B 1.47541938D+01, 1.55308234D+01, 1.59007895D+01, 1.62286400D+01, CCl - C 1.65700350D+01, 1.68434490D+01, 1.71750103D+01, 1.75085337D+01, CCl - D 1.77208786D+01, 1.78036760D+01, 1.78557618D+01, 8*0.0D+00/ CCl - DATA TK_CSe/ 40422 - 1 1.000000000000, 1.003450067519, 1.008775202740, 1.022400017044, CSe - 2 1.057249889077, 1.146575020483, 1.252325062462, 1.377100051677, CSe - 3 1.526950144369, 1.689750062792, 1.856725047653, 2.027900092912, CSe - 4 2.167249594614, 2.312774963849, 2.443174987676, 2.570374781077, CSe - 5 2.758699946638, 3.031650093964, 3.276825008325, 3.440574711204, CSe - 6 3.551749908163, 3.662125302706, 3.770175434782, 3.895700341749, CSe - 7 3.972024924992, 4.053024874693, 4.130150102959, 4.203100243097, CSe - 8 4.243675129072, 4.285174880532, 4.326875203363, 4.366475086560, CSe - 9 4.449124947190, 4.520075462108, 4.598400038848, 4.675500119539, CSe - A 4.762099865934, 4.850050373058, 5.027625124676, 5.240774927883, CSe - B 5.372075335287, 5.490374845593, 5.641100161202, 5.805150282206, CSe - C 5.922924747811, 6.000000000000, 13*0.0D+00/ CSe - DATA K_CSe/ 40422 - 1 1.15538043D-04, 6.39652087D-02, 1.61662816D-01, 4.07043279D-01, CSe - 2 1.00583352D+00, 2.36980655D+00, 3.71644898D+00, 5.00809846D+00, CSe - 3 6.23097372D+00, 7.25489580D+00, 8.06533203D+00, 8.71749071D+00, CSe - 4 9.15342477D+00, 9.54324074D+00, 9.84945889D+00, 1.01158634D+01, CSe - 5 1.04582255D+01, 1.08648853D+01, 1.11697718D+01, 1.13493863D+01, CSe - 6 1.14632922D+01, 1.15721227D+01, 1.16733593D+01, 1.17751601D+01, CSe - 7 1.18224597D+01, 1.18600447D+01, 1.18946342D+01, 1.19513749D+01, CSe - 8 1.20063752D+01, 1.20880991D+01, 1.22001525D+01, 1.23344125D+01, CSe - 9 1.26839080D+01, 1.30232533D+01, 1.34002945D+01, 1.37517319D+01, CSe - A 1.41127109D+01, 1.44417698D+01, 1.50067314D+01, 1.55553802D+01, CSe - B 1.58455734D+01, 1.60853633D+01, 1.63691740D+01, 1.66584622D+01, CSe - C 1.68572582D+01, 1.69843553D+01, 13*0.0D+00/ CSe - DATA TK_CBr/ 40422 - 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020824989142, CBr - 2 1.053199775406, 1.136250023053, 1.233150094532, 1.349399902010, CBr - 3 1.491124801635, 1.646225003625, 1.806849891228, 1.969149937819, CBr - 4 2.084150190068, 2.206750299424, 2.313649809125, 2.423574905854, CBr - 5 2.541824657649, 2.713049740833, 2.858674877307, 3.010000223148, CBr - 6 3.184425305633, 3.355024533569, 3.620399985170, 3.846425029901, CBr - 7 3.934525334408, 4.021075294374, 4.094200083336, 4.132099772914, CBr - 8 4.166349740569, 4.263625043762, 4.306325080081, 4.350000370196, CBr - 9 4.391900030046, 4.431849992126, 4.468049861930, 4.504349971873, CBr - A 4.546149903898, 4.586124839509, 4.666299740208, 4.740849951642, CBr - B 4.812824950739, 4.989949784924, 5.113575010421, 5.237425169709, CBr - C 5.355874720257, 5.477999878576, 5.682299917988, 5.844025056444, CBr - D 5.940724734240, 6.000000000000, 9*0.0D+00/ CBr - DATA K_CBr/ 40422 - 1 -4.97172198D-05, 5.44108896D-02, 1.35871820D-01, 3.43056283D-01, CBr - 2 8.50012737D-01, 2.01768615D+00, 3.17354973D+00, 4.32287043D+00, CBr - 3 5.44864602D+00, 6.41532742D+00, 7.19914409D+00, 7.82816145D+00, CBr - 4 8.20095441D+00, 8.54846158D+00, 8.81858047D+00, 9.07069797D+00, CBr - 5 9.31704523D+00, 9.63165964D+00, 9.86146552D+00, 1.00667520D+01, CBr - 6 1.02700081D+01, 1.04463452D+01, 1.06989525D+01, 1.09072090D+01, CBr - 7 1.09879595D+01, 1.10681572D+01, 1.11409632D+01, 1.11845318D+01, CBr - 8 1.12310605D+01, 1.14396300D+01, 1.15880045D+01, 1.17832269D+01, CBr - 9 1.20076644D+01, 1.22465286D+01, 1.24752788D+01, 1.27091423D+01, CBr - A 1.29768001D+01, 1.32259376D+01, 1.36939846D+01, 1.40854280D+01, CBr - B 1.44239249D+01, 1.51171924D+01, 1.55103175D+01, 1.58507154D+01, CBr - C 1.61390693D+01, 1.64080347D+01, 1.68127481D+01, 1.71058209D+01, CBr - D 1.72731215D+01, 1.73733972D+01, 9*0.0D+00/ CBr - DATA TK_RhC/ 40422 - 1 1.000000000000, 1.003450067519, 1.008800202958, 1.022475018373, RhC - 2 1.057449895470, 1.147075031746, 1.253675092260, 1.379550091943, RhC - 3 1.531899906723, 1.695400194269, 1.857625070584, 2.031575067376, RhC - 4 2.197650192370, 2.361099880946, 2.502349615423, 2.647275067518, RhC - 5 2.889000138510, 3.018425118035, 3.171524827218, 3.319349802226, RhC - 6 3.469450133667, 3.660925049940, 3.754099918956, 3.851600099781, RhC - 7 3.928024897471, 4.004900078984, 4.075474896115, 4.142899998558, RhC - 8 4.259175046928, 4.312275031264, 4.364249885502, 4.415499886021, RhC - 9 4.478849744702, 4.537775342750, 4.625974829101, 4.713824910097, RhC - A 4.796974744524, 4.879400001116, 5.064124725125, 5.261824927988, RhC - B 5.467799809905, 5.634975231635, 5.825549923262, 5.929800257240, RhC - C 6.000000000000, 14*0.0D+00/ RhC - DATA K_RhC/ 40422 - 1 -9.16263971D-05, 6.40822932D-02, 1.62733886D-01, 4.10235475D-01, RhC - 2 1.01402477D+00, 2.38837626D+00, 3.74993634D+00, 5.05439727D+00, RhC - 3 6.29503409D+00, 7.31834355D+00, 8.10425830D+00, 8.76690204D+00, RhC - 4 9.27790258D+00, 9.70002343D+00, 1.00171810D+01, 1.03054742D+01, RhC - 5 1.07210322D+01, 1.09219043D+01, 1.11503544D+01, 1.13643176D+01, RhC - 6 1.15705521D+01, 1.18028696D+01, 1.18993988D+01, 1.19891889D+01, RhC - 7 1.20540181D+01, 1.21185291D+01, 1.21823885D+01, 1.22541996D+01, RhC - 8 1.24328979D+01, 1.25531609D+01, 1.27003284D+01, 1.28717718D+01, RhC - 9 1.31092252D+01, 1.33421509D+01, 1.36899185D+01, 1.40191308D+01, RhC - A 1.43089336D+01, 1.45748340D+01, 1.51017208D+01, 1.55806475D+01, RhC - B 1.60120352D+01, 1.63269415D+01, 1.66603683D+01, 1.68347804D+01, RhC - C 1.69498795D+01, 14*0.0D+00/ RhC - DATA TK_IrC/ 40422 - 1 1.000000000000, 1.003450067519, 1.008775202740, 1.022400017044, IrC - 2 1.057249889077, 1.146550019919, 1.252775071837, 1.377850065467, IrC - 3 1.528425185090, 1.689225044237, 1.847224847649, 2.024449702674, IrC - 4 2.209250177410, 2.383049819485, 2.532500270553, 2.711599778368, IrC - 5 2.859974646949, 2.998750212594, 3.176649906680, 3.317225042288, IrC - 6 3.468774988731, 3.600050372565, 3.731199813388, 3.840575047705, IrC - 7 3.909499929178, 3.978099871105, 4.054050099668, 4.126674716756, IrC - 8 4.184650350608, 4.250849866360, 4.305625198029, 4.359949660750, IrC - 9 4.413525212085, 4.480499662707, 4.541324739979, 4.634600135135, IrC - A 4.724500283708, 4.874775044437, 5.067225064250, 5.414250096329, IrC - B 5.649224736457, 5.826675155165, 5.934300264212, 6.000000000000, IrC - C 15*0.0D+00/ IrC - DATA K_IrC/ 40422 - 1 7.24630486D-05, 6.16443776D-02, 1.55862362D-01, 3.92533702D-01, IrC - 2 9.70265170D-01, 2.28711050D+00, 3.59492255D+00, 4.84831559D+00, IrC - 3 6.03975270D+00, 7.02408052D+00, 7.77872284D+00, 8.44648101D+00, IrC - 4 9.00336255D+00, 9.43849958D+00, 9.76241155D+00, 1.00983943D+01, IrC - 5 1.03368318D+01, 1.05329276D+01, 1.07624458D+01, 1.09410058D+01, IrC - 6 1.11416530D+01, 1.13237857D+01, 1.15053910D+01, 1.16459173D+01, IrC - 7 1.17266945D+01, 1.18023593D+01, 1.18851287D+01, 1.19708035D+01, IrC - 8 1.20513007D+01, 1.21675152D+01, 1.22924727D+01, 1.24472109D+01, IrC - 9 1.26280718D+01, 1.28817704D+01, 1.31240357D+01, 1.34923104D+01, IrC - A 1.38275455D+01, 1.43326040D+01, 1.48875176D+01, 1.56948525D+01, IrC - B 1.61474080D+01, 1.64590787D+01, 1.66397797D+01, 1.67477898D+01, IrC - C 15*0.0D+00/ IrC - DATA TK_PtC/ 40422 - 1 1.000000000000, 1.003475068161, 1.008875203613, 1.022675024775, PtC - 2 1.057949907037, 1.148350060330, 1.256025135494, 1.383550197158, PtC - 3 1.539574960508, 1.708725009891, 1.880700148560, 2.047974750299, PtC - 4 2.192750083858, 2.344000043189, 2.454524999485, 2.564599654906, PtC - 5 2.706075154137, 2.860074658513, 3.013625041464, 3.183925194620, PtC - 6 3.425075192620, 3.552524789845, 3.708000359788, 3.773424872166, PtC - 7 3.842249765618, 3.938899784537, 4.034874880371, 4.125424917087, PtC - 8 4.207850401259, 4.250000020062, 4.293724790473, 4.336224838703, PtC - 9 4.377424598299, 4.463274794265, 4.535850022744, 4.617800252580, PtC - A 4.698650035649, 4.794049878715, 4.892950012122, 5.086374799490, PtC - B 5.439174710582, 5.654874743883, 5.822650189541, 5.933200037109, PtC - C 6.000000000000, 14*0.0D+00/ PtC - DATA K_PtC/ 40422 - 1 8.73032691D-05, 6.57094250D-02, 1.66787855D-01, 4.20271059D-01, PtC - 2 1.03797684D+00, 2.44222987D+00, 3.83228299D+00, 5.16394811D+00, PtC - 3 6.43753285D+00, 7.49007542D+00, 8.30899391D+00, 8.93465485D+00, PtC - 4 9.38050452D+00, 9.78160130D+00, 1.00480283D+01, 1.03002816D+01, PtC - 5 1.06106376D+01, 1.09258559D+01, 1.12057453D+01, 1.14692396D+01, PtC - 6 1.17671985D+01, 1.18961015D+01, 1.20205939D+01, 1.20579343D+01, PtC - 7 1.20863212D+01, 1.21101592D+01, 1.21258816D+01, 1.21519317D+01, PtC - 8 1.22081649D+01, 1.22580718D+01, 1.23303616D+01, 1.24232612D+01, PtC - 9 1.25347271D+01, 1.28218113D+01, 1.30970533D+01, 1.34143536D+01, PtC - A 1.37173401D+01, 1.40526690D+01, 1.43727219D+01, 1.49242152D+01, PtC - B 1.57350217D+01, 1.61481412D+01, 1.64434610D+01, 1.66296378D+01, PtC - C 1.67397038D+01, 14*0.0D+00/ PtC - DATA TK_CNp/ 40422 - 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021550001986, CNp - 2 1.055049818759, 1.141424902755, 1.243449835065, 1.359625130910, CNp - 3 1.438875029790, 1.520074968648, 1.595524795860, 1.673800171945, CNp - 4 1.846449834586, 2.031325013303, 2.203125246835, 2.377599602565, CNp - 5 2.557749947505, 2.708025364181, 2.849600296319, 3.186100241110, CNp - 6 3.320824873851, 3.450174830869, 3.544049864043, 3.638575024166, CNp - 7 3.812400022086, 3.883474905021, 3.958725264363, 4.057749932010, CNp - 8 4.152175074492, 4.238724998157, 4.315924775167, 4.375699874555, CNp - 9 4.431650026379, 4.575324863832, 4.659025016957, 4.728649758140, CNp - A 4.848550061881, 4.903350008046, 4.964700076527, 5.030149775230, CNp - B 5.097049922342, 5.229399649710, 5.395200433423, 5.549149994759, CNp - C 5.732199998443, 5.863924945554, 5.948350087802, 5.979774573892, CNp - D 6.000000000000, 10*0.0D+00/ CNp - DATA K_CNp/ 40422 - 1 -7.73818369D-05, 6.18744994D-02, 1.56048868D-01, 3.93795896D-01, CNp - 2 9.71691938D-01, 2.28860262D+00, 3.57402005D+00, 4.75993096D+00, CNp - 3 5.43738385D+00, 6.04443070D+00, 6.54338214D+00, 7.00540899D+00, CNp - 4 7.86216212D+00, 8.58755892D+00, 9.13187952D+00, 9.59372217D+00, CNp - 5 1.00033529D+01, 1.03074432D+01, 1.05678906D+01, 1.10815887D+01, CNp - 6 1.12412636D+01, 1.13640157D+01, 1.14305454D+01, 1.14776082D+01, CNp - 7 1.15264168D+01, 1.15410256D+01, 1.15576056D+01, 1.15827860D+01, CNp - 8 1.16109673D+01, 1.16482200D+01, 1.17109800D+01, 1.17979310D+01, CNp - 9 1.19211183D+01, 1.24152560D+01, 1.27878752D+01, 1.31314878D+01, CNp - A 1.37626270D+01, 1.40506956D+01, 1.43623297D+01, 1.46766901D+01, CNp - B 1.49759160D+01, 1.55017806D+01, 1.60520011D+01, 1.64792742D+01, CNp - C 1.69129664D+01, 1.71897643D+01, 1.73557834D+01, 1.74157100D+01, CNp - D 1.74537982D+01, 10*0.0D+00/ CNp - DATA TK_COp/ 40422 - 1 1.000000000000, 1.003425066876, 1.008725202304, 1.022325015715, COp - 2 1.057049882685, 1.146675022735, 1.251825053504, 1.370924908546, COp - 3 1.455349930510, 1.540849988669, 1.622699939223, 1.708750010670, COp - 4 1.800000178255, 1.898500051289, 1.990549785925, 2.083550288611, COp - 5 2.239924801496, 2.408825045484, 2.546299858095, 2.679000092588, COp - 6 2.844875228987, 2.987175112681, 3.128799859436, 3.319449786182, COp - 7 3.525074624478, 3.624150134728, 3.725375318650, 3.871350172245, COp - 8 4.008574928953, 4.107400040183, 4.155424820773, 4.202450332494, COp - 9 4.249500104757, 4.290674828428, 4.373050321361, 4.422999759350, COp - A 4.472574863424, 4.556725005745, 4.602524953839, 4.645000443651, COp - B 4.741650120282, 4.827225266306, 4.912675349133, 4.984799675903, COp - C 5.058850174919, 5.140700221178, 5.225025371313, 5.368275162491, COp - D 5.533400108943, 5.671074892343, 5.834050186936, 5.933875176468, COp - E 5.974225207412, 6.000000000000, 5*0.0D+00/ COp - DATA K_COp/ 40422 - 1 -1.04784001D-04, 6.25459515D-02, 1.58598841D-01, 4.00219425D-01, COp - 2 9.86761294D-01, 2.31910071D+00, 3.60362300D+00, 4.77768778D+00, COp - 3 5.47144627D+00, 6.08297927D+00, 6.59866074D+00, 7.08021180D+00, COp - 4 7.53447116D+00, 7.97092024D+00, 8.33694875D+00, 8.67257415D+00, COp - 5 9.17338231D+00, 9.64219638D+00, 9.97982142D+00, 1.02755240D+01, COp - 6 1.06094857D+01, 1.08654203D+01, 1.10908192D+01, 1.13478344D+01, COp - 7 1.15711811D+01, 1.16615573D+01, 1.17422613D+01, 1.18314800D+01, COp - 8 1.18741517D+01, 1.18770290D+01, 1.18719072D+01, 1.18654973D+01, COp - 9 1.18615885D+01, 1.18648892D+01, 1.19136138D+01, 1.19865743D+01, COp - A 1.20983693D+01, 1.23689896D+01, 1.25490973D+01, 1.27317231D+01, COp - B 1.31903342D+01, 1.36252245D+01, 1.40573295D+01, 1.44035043D+01, COp - C 1.47332505D+01, 1.50649281D+01, 1.53720869D+01, 1.58244880D+01, COp - D 1.62620120D+01, 1.65777591D+01, 1.69116587D+01, 1.71004505D+01, COp - E 1.71740253D+01, 1.72202821D+01, 5*0.0D+00/ COp - DATA TK_CNm/ 40422 - 1 1.000000000000, 1.003350064949, 1.008475200121, 1.021625003315, CNm - 2 1.055249825152, 1.141674907311, 1.245499889840, 1.362575168480, CNm - 3 1.442400112602, 1.522225032245, 1.595624797854, 1.674250181482, CNm - 4 1.835175061876, 2.000849857845, 2.137449808250, 2.281350027492, CNm - 5 2.420050084664, 2.571074930906, 2.696324977552, 2.808350068618, CNm - 6 2.968224886302, 3.105374615113, 3.242475295454, 3.365149781294, CNm - 7 3.559400281217, 3.676649900747, 3.816224838986, 3.939474689430, CNm - 8 4.067825051273, 4.164700012804, 4.210100025069, 4.254625052016, CNm - 9 4.337524628646, 4.410624986234, 4.488550017414, 4.540274931626, CNm - A 4.596974924245, 4.676075019073, 4.752324621302, 4.882774738768, CNm - B 5.001649728227, 5.130849975979, 5.378999910654, 5.730524663223, CNm - C 5.892925016559, 5.958200348586, 6.000000000000, 12*0.0D+00/ CNm - DATA K_CNm/ 40422 - 1 9.95657902D-05, 6.48271758D-02, 1.62956451D-01, 4.09914728D-01, CNm - 2 1.01105257D+00, 2.37513742D+00, 3.72299240D+00, 4.94165569D+00, CNm - 3 5.62739715D+00, 6.21810089D+00, 6.69114043D+00, 7.13548677D+00, CNm - 4 7.88611670D+00, 8.49469523D+00, 8.90879173D+00, 9.28424269D+00, CNm - 5 9.60332242D+00, 9.91632281D+00, 1.01552948D+01, 1.03553278D+01, CNm - 6 1.06175849D+01, 1.08183564D+01, 1.09956204D+01, 1.11364806D+01, CNm - 7 1.13418001D+01, 1.14700210D+01, 1.16402030D+01, 1.18104660D+01, CNm - 8 1.20034091D+01, 1.21520242D+01, 1.22218436D+01, 1.22921232D+01, CNm - 9 1.24395703D+01, 1.26069169D+01, 1.28344555D+01, 1.30062679D+01, CNm - A 1.32027022D+01, 1.34755361D+01, 1.37270040D+01, 1.41225084D+01, CNm - B 1.44473230D+01, 1.47687084D+01, 1.53144818D+01, 1.59737916D+01, CNm - C 1.62495243D+01, 1.63570497D+01, 1.64251112D+01, 12*0.0D+00/ CNm - DATA TK_CSm/ 40422 - 1 1.000000000000, 1.003575070730, 1.009200206450, 1.023550054575, CSm - 2 1.060249958124, 1.154175185885, 1.267799949223, 1.398100046173, CSm - 3 1.547575151439, 1.714700161041, 1.902950148441, 2.096899949508, CSm - 4 2.204450014208, 2.320099731951, 2.414849981959, 2.514100140938, CSm - 5 2.636699946332, 2.778200025549, 2.934075222032, 3.121125119382, CSm - 6 3.299099998738, 3.595875119383, 3.738624989304, 3.865674928385, CSm - 7 3.962224652136, 4.049675119532, 4.131024954862, 4.211799738597, CSm - 8 4.299275044639, 4.342374766762, 4.384250065385, 4.471924947310, CSm - 9 4.549475091949, 4.640950177780, 4.723275021477, 4.835349984631, CSm - A 4.973275018645, 5.105074551589, 5.353874720814, 5.702225293760, CSm - B 5.887749869281, 5.956025151940, 6.000000000000, 16*0.0D+00/ CSm - DATA K_CSm/ 40422 - 1 -4.41042762D-05, 6.06927785D-02, 1.55404877D-01, 3.92419937D-01, CSm - 2 9.69770017D-01, 2.27804699D+00, 3.58855473D+00, 4.80258757D+00, CSm - 3 5.90311747D+00, 6.85662963D+00, 7.67912586D+00, 8.33580546D+00, CSm - 4 8.64267555D+00, 8.94099572D+00, 9.16713168D+00, 9.39010905D+00, CSm - 5 9.64793417D+00, 9.92023763D+00, 1.01852400D+01, 1.04529029D+01, CSm - 6 1.06610034D+01, 1.09335213D+01, 1.10449193D+01, 1.11377225D+01, CSm - 7 1.12040046D+01, 1.12604222D+01, 1.13119980D+01, 1.13720858D+01, CSm - 8 1.14718742D+01, 1.15432942D+01, 1.16285498D+01, 1.18482726D+01, CSm - 9 1.20673444D+01, 1.23290483D+01, 1.25562503D+01, 1.28476825D+01, CSm - A 1.31792983D+01, 1.34721645D+01, 1.39722817D+01, 1.45874835D+01, CSm - B 1.48902765D+01, 1.49990829D+01, 1.50685921D+01, 16*0.0D+00/ CSm - DATA TK_BN/ 40422 - 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, BN - 2 1.051649900950, 1.132425168272, 1.228424969548, 1.338200108333, BN - 3 1.411024871867, 1.485150144421, 1.626425041687, 1.777025137407, BN - 4 1.932599886667, 2.081725297650, 2.237925112429, 2.379099930072, BN - 5 2.519025255142, 2.718975062137, 2.936300189948, 3.116275043332, BN - 6 3.301749896032, 3.552374805171, 3.660950055206, 3.773324888234, BN - 7 3.872550401719, 3.960774909291, 4.040474887193, 4.114049939897, BN - 8 4.170250045607, 4.224275219680, 4.298999981793, 4.371475192866, BN - 9 4.416424733303, 4.458200351336, 4.559025200395, 4.633349865361, BN - A 4.711699761087, 4.785324914504, 4.858299947908, 5.027325108422, BN - B 5.237825129436, 5.368700090948, 5.492425294104, 5.652425123298, BN - C 5.824624870470, 5.929700236153, 5.972649870528, 6.000000000000, BN - D 11*0.0D+00/ BN - DATA K_BN/ 40422 - 1 1.78491598D-05, 5.46845237D-02, 1.35817336D-01, 3.42359572D-01, BN - 2 8.47637125D-01, 2.01124589D+00, 3.17604377D+00, 4.27124733D+00, BN - 3 4.88372142D+00, 5.42954709D+00, 6.29362714D+00, 7.01954543D+00, BN - 4 7.61765879D+00, 8.08812119D+00, 8.50470007D+00, 8.83338058D+00, BN - 5 9.12653044D+00, 9.50098716D+00, 9.85011938D+00, 1.00906733D+01, BN - 6 1.02947382D+01, 1.05112035D+01, 1.05887577D+01, 1.06638655D+01, BN - 7 1.07310146D+01, 1.07967275D+01, 1.08691371D+01, 1.09621722D+01, BN - 8 1.10641347D+01, 1.11968667D+01, 1.14425211D+01, 1.17479625D+01, BN - 9 1.19682296D+01, 1.21907253D+01, 1.27671476D+01, 1.31928212D+01, BN - A 1.36172809D+01, 1.39854147D+01, 1.43197021D+01, 1.49873375D+01, BN - B 1.56517465D+01, 1.59958459D+01, 1.62856224D+01, 1.66225622D+01, BN - C 1.69520398D+01, 1.71415386D+01, 1.72171109D+01, 1.72647460D+01, BN - D 11*0.0D+00/ BN - DATA TK_NO/ 40422 - 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, NO - 2 1.051974846739, 1.133150186585, 1.230800038054, 1.341125180328, NO - 3 1.412849909346, 1.484400128021, 1.616274816656, 1.767099918016, NO - 4 1.934749943080, 2.080925128967, 2.230024552802, 2.372775367897, NO - 5 2.526174865251, 2.645625357733, 2.756174914256, 3.054350163488, NO - 6 3.217674757374, 3.401724998617, 3.598425043389, 3.776474943595, NO - 7 3.878149715841, 3.970750142750, 4.058275041959, 4.132649737224, NO - 8 4.206125166142, 4.278450000715, 4.325574926462, 4.371575214612, NO - 9 4.414675022227, 4.457850409906, 4.499175146854, 4.538275261642, NO - A 4.574599862285, 4.610949869055, 4.653724954424, 4.694474785779, NO - B 4.775724760272, 4.845700142805, 4.914350070277, 5.075324882088, NO - C 5.173399852039, 5.285975056492, 5.400999831213, 5.517524943067, NO - D 5.661900263792, 5.818000044779, 5.927799835500, 5.971874945635, NO - E 6.000000000000, 6*0.0D+00/ NO - DATA K_NO/ 40422 - 1 -4.11980532D-05, 6.06062339D-02, 1.50336241D-01, 3.78251988D-01, NO - 2 9.35971748D-01, 2.20857043D+00, 3.48277411D+00, 4.65169773D+00, NO - 3 5.28725253D+00, 5.84064862D+00, 6.68785587D+00, 7.44366042D+00, NO - 4 8.09389823D+00, 8.55113994D+00, 8.94871269D+00, 9.28476892D+00, NO - 5 9.61106568D+00, 9.84570646D+00, 1.00494194D+01, 1.05292575D+01, NO - 6 1.07438839D+01, 1.09459838D+01, 1.11236448D+01, 1.12677303D+01, NO - 7 1.13539999D+01, 1.14379314D+01, 1.15168390D+01, 1.15767729D+01, NO - 8 1.16285546D+01, 1.16871574D+01, 1.17467094D+01, 1.18371719D+01, NO - 9 1.19613394D+01, 1.21276153D+01, 1.23220175D+01, 1.25294662D+01, NO - A 1.27345547D+01, 1.29448342D+01, 1.31916645D+01, 1.34210793D+01, NO - B 1.38507237D+01, 1.41860014D+01, 1.44837766D+01, 1.50769352D+01, NO - C 1.53803065D+01, 1.56879476D+01, 1.59678801D+01, 1.62247957D+01, NO - D 1.65158777D+01, 1.68066532D+01, 1.70006348D+01, 1.70766087D+01, NO - E 1.71245987D+01, 6*0.0D+00/ NO - DATA TK_NF/ 40422 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, NF - 2 1.050525088603, 1.129525108271, 1.223899867736, 1.330699948855, NF - 3 1.401350121420, 1.472899854407, 1.609950138490, 1.762649823520, NF - 4 1.917425003362, 2.064774628397, 2.211449792700, 2.350750260010, NF - 5 2.476050197850, 2.701100045872, 2.900599740443, 3.075599941146, NF - 6 3.260700106618, 3.403225042332, 3.543099660286, 3.663175262314, NF - 7 3.789899994673, 3.920175070299, 4.032350250548, 4.122525402482, NF - 8 4.200449901804, 4.279499823036, 4.393950236650, 4.442825047335, NF - 9 4.492775258486, 4.539899998041, 4.602699924104, 4.658450106940, NF - A 4.699174953588, 4.740374851511, 4.824649853256, 4.956125180737, NF - B 5.113025102514, 5.287350356816, 5.398249910132, 5.505375050575, NF - C 5.657350230672, 5.829450021249, 5.931550047183, 5.973350020254, NF - D 6.000000000000, 10*0.0D+00/ NF - DATA K_NF/ 40422 - 1 -4.97622946D-05, 5.65324696D-02, 1.39585882D-01, 3.51769452D-01, NF - 2 8.70596777D-01, 2.06061178D+00, 3.25121214D+00, 4.35363765D+00, NF - 3 4.96701478D+00, 5.51060914D+00, 6.37540242D+00, 7.13111992D+00, NF - 4 7.73816366D+00, 8.21220441D+00, 8.61538360D+00, 8.95582908D+00, NF - 5 9.23692717D+00, 9.68914284D+00, 1.00268813D+01, 1.02710979D+01, NF - 6 1.04811002D+01, 1.06137733D+01, 1.07221743D+01, 1.07989614D+01, NF - 7 1.08661099D+01, 1.09268526D+01, 1.09803651D+01, 1.10300851D+01, NF - 8 1.10840507D+01, 1.11631593D+01, 1.13894462D+01, 1.15577613D+01, NF - 9 1.17859049D+01, 1.20500391D+01, 1.24545002D+01, 1.28359294D+01, NF - A 1.31142031D+01, 1.33887110D+01, 1.39154099D+01, 1.46293862D+01, NF - B 1.53247095D+01, 1.59423310D+01, 1.62719649D+01, 1.65551115D+01, NF - C 1.69115537D+01, 1.72690071D+01, 1.74645353D+01, 1.75418387D+01, NF - D 1.75903986D+01, 10*0.0D+00/ NF - DATA TK_AlN/ 40422 - 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020574984713, AlN - 2 1.052574760908, 1.134875231365, 1.230600032435, 1.339400145586, AlN - 3 1.432099868720, 1.524425085139, 1.623949976108, 1.717350201666, AlN - 4 1.789049944474, 1.861200155295, 2.007174757788, 2.184300255387, AlN - 5 2.332650443500, 2.549875156094, 2.715625057829, 3.176499932897, AlN - 6 3.433100012958, 3.543049649562, 3.655699874976, 3.745224926699, AlN - 7 3.832525457334, 3.921274876322, 4.020300422851, 4.068100008448, AlN - 8 4.111499985031, 4.178049894497, 4.232550074580, 4.290099924526, AlN - 9 4.343574972801, 4.395900305522, 4.435175386445, 4.474350233569, AlN - A 4.524499709462, 4.580400013799, 4.644725385667, 4.708625270430, AlN - B 4.778050051562, 4.849100183111, 4.994849900931, 5.194424797417, AlN - C 5.316424875150, 5.436575167880, 5.646275234188, 5.812999914674, AlN - D 5.929775251969, 5.972499838444, 6.000000000000, 8*0.0D+00/ AlN - DATA K_AlN/ 40422 - 1 -4.79451814D-05, 5.21400412D-02, 1.29959733D-01, 3.26933531D-01, AlN - 2 8.08491615D-01, 1.91078547D+00, 2.98245294D+00, 3.98012213D+00, AlN - 3 4.68392266D+00, 5.28031945D+00, 5.83289330D+00, 6.28676651D+00, AlN - 4 6.60224872D+00, 6.89609172D+00, 7.43015095D+00, 7.98668030D+00, AlN - 5 8.38700013D+00, 8.87780059D+00, 9.18181632D+00, 9.76928053D+00, AlN - 6 9.98458170D+00, 1.00612904D+01, 1.01334678D+01, 1.01896090D+01, AlN - 7 1.02494767D+01, 1.03288612D+01, 1.04721275D+01, 1.05745759D+01, AlN - 8 1.06890829D+01, 1.09002058D+01, 1.10980194D+01, 1.13263180D+01, AlN - 9 1.15573736D+01, 1.18047459D+01, 1.20051541D+01, 1.22159798D+01, AlN - A 1.24962467D+01, 1.28123321D+01, 1.31676983D+01, 1.35024533D+01, AlN - B 1.38405536D+01, 1.41580454D+01, 1.47262315D+01, 1.53577130D+01, AlN - C 1.56815320D+01, 1.59666073D+01, 1.64063055D+01, 1.67199622D+01, AlN - D 1.69268829D+01, 1.70005728D+01, 1.70475127D+01, 8*0.0D+00/ AlN - DATA TK_SiN/ 40422 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, SiN - 2 1.054024794544, 1.138899848061, 1.232150075980, 1.346724833336, SiN - 3 1.438700027800, 1.536199871667, 1.635200208744, 1.737525190722, SiN - 4 1.823225129232, 1.911849897234, 2.074024976616, 2.295150054448, SiN - 5 2.475625265734, 2.700774975506, 2.854124677885, 3.053074897988, SiN - 6 3.232099979232, 3.473124970952, 3.600175352228, 3.754024902956, SiN - 7 3.848700098592, 3.938699817618, 4.020500389696, 4.105774707446, SiN - 8 4.147250073777, 4.187749967688, 4.289425040331, 4.376474750440, SiN - 9 4.419349929413, 4.461099864178, 4.568474942308, 4.626999670068, SiN - A 4.687599995582, 4.768825199410, 4.850900229743, 5.016999994886, SiN - B 5.242700280388, 5.469525156362, 5.629750054156, 5.813924764957, SiN - C 5.926224982731, 5.971275048538, 6.000000000000, 12*0.0D+00/ SiN - DATA K_SiN/ 40422 - 1 3.98013935D-06, 5.51906732D-02, 1.38711506D-01, 3.49795718D-01, SiN - 2 8.63769192D-01, 2.04030752D+00, 3.12074799D+00, 4.20853887D+00, SiN - 3 4.93486268D+00, 5.59771182D+00, 6.18486771D+00, 6.72143322D+00, SiN - 4 7.12664447D+00, 7.51068703D+00, 8.13760474D+00, 8.86170975D+00, SiN - 5 9.35786338D+00, 9.87253345D+00, 1.01608494D+01, 1.04662466D+01, SiN - 6 1.06858558D+01, 1.09261166D+01, 1.10382056D+01, 1.11686232D+01, SiN - 7 1.12495503D+01, 1.13307233D+01, 1.14173095D+01, 1.15467256D+01, SiN - 8 1.16360458D+01, 1.17443862D+01, 1.21047826D+01, 1.24971803D+01, SiN - 9 1.27159575D+01, 1.29428797D+01, 1.35589555D+01, 1.38920963D+01, SiN - A 1.42223188D+01, 1.46340120D+01, 1.50120946D+01, 1.56708711D+01, SiN - B 1.63850256D+01, 1.69557551D+01, 1.72996820D+01, 1.76552097D+01, SiN - C 1.78573833D+01, 1.79361355D+01, 1.79857461D+01, 12*0.0D+00/ SiN - DATA TK_PN/ 40422 - 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020124976742, PN - 2 1.051424938481, 1.131875157713, 1.227724949090, 1.336850077094, PN - 3 1.410299856696, 1.484125122147, 1.625375016196, 1.775050093035, PN - 4 1.930624839791, 2.073150115642, 2.223550070208, 2.354999533732, PN - 5 2.493525133109, 2.669700018288, 2.873375269993, 3.025499731572, PN - 6 3.183575116910, 3.325474902721, 3.461974713184, 3.713449837393, PN - 7 3.798174802593, 3.879800075578, 3.966899820756, 4.038275254273, PN - 8 4.090000165020, 4.138550031778, 4.259675148551, 4.305675189604, PN - 9 4.352499979893, 4.403425002227, 4.448824997271, 4.550825060673, PN - A 4.618875065193, 4.688249886310, 4.772774981415, 4.858324943653, PN - B 5.029774779424, 5.237325148576, 5.455650064361, 5.622100339319, PN - C 5.813899769004, 5.925875040513, 5.971150069976, 6.000000000000, PN - D 11*0.0D+00/ PN - DATA K_PN/ 40422 - 1 8.60934651D-05, 6.05521534D-02, 1.49779917D-01, 3.76534851D-01, PN - 2 9.31123242D-01, 2.20045086D+00, 3.46201827D+00, 4.63140107D+00, PN - 3 5.28937101D+00, 5.86483680D+00, 6.77306614D+00, 7.52572715D+00, PN - 4 8.14552476D+00, 8.61025640D+00, 9.02492501D+00, 9.34129404D+00, PN - 5 9.64032978D+00, 9.97972219D+00, 1.03179686D+01, 1.05319418D+01, PN - 6 1.07211330D+01, 1.08661326D+01, 1.09896936D+01, 1.12200585D+01, PN - 7 1.13145894D+01, 1.14186275D+01, 1.15429361D+01, 1.16531451D+01, PN - 8 1.17379237D+01, 1.18237149D+01, 1.20992145D+01, 1.22427970D+01, PN - 9 1.24172279D+01, 1.26395460D+01, 1.28629531D+01, 1.34157855D+01, PN - A 1.37903117D+01, 1.41555672D+01, 1.45672911D+01, 1.49446172D+01, PN - B 1.55942560D+01, 1.62311749D+01, 1.67757322D+01, 1.71315030D+01, PN - C 1.74991512D+01, 1.76992562D+01, 1.77778828D+01, 1.78273972D+01, PN - D 11*0.0D+00/ PN - DATA TK_NS/ 40422 - 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020474982942, NS - 2 1.052299792529, 1.134150212544, 1.231800066147, 1.341975192505, NS - 3 1.417275000134, 1.493274846540, 1.640874886661, 1.798000144057, NS - 4 1.952574850967, 2.098725114309, 2.253274760079, 2.388975122179, NS - 5 2.513249963917, 2.668124684335, 2.903774946603, 3.113974950742, NS - 6 3.333575273432, 3.542049608234, 3.711649769444, 3.803725024489, NS - 7 3.888274973285, 3.988700001273, 4.057874958188, 4.129800084842, NS - 8 4.200799977175, 4.257274745274, 4.308450080402, 4.358874835777, NS - 9 4.407475275444, 4.457975388988, 4.521625176016, 4.575424885125, NS - A 4.618675100055, 4.662575360032, 4.751474760579, 4.892399928976, NS - B 5.054950304532, 5.253974892835, 5.376849701228, 5.492925235770, NS - C 5.647699992038, 5.818949883627, 5.927749824957, 5.971874945635, NS - D 6.000000000000, 10*0.0D+00/ NS - DATA K_NS/ 40422 - 1 -1.50012615D-05, 5.94137728D-02, 1.48257325D-01, 3.73358926D-01, NS - 2 9.22653378D-01, 2.17859841D+00, 3.42530143D+00, 4.56835507D+00, NS - 3 5.22032994D+00, 5.79141244D+00, 6.70147754D+00, 7.45358002D+00, NS - 4 8.03928377D+00, 8.49186639D+00, 8.89202722D+00, 9.19484826D+00, NS - 5 9.44282876D+00, 9.72010981D+00, 1.00795286D+01, 1.03391958D+01, NS - 6 1.05585215D+01, 1.07334494D+01, 1.08682446D+01, 1.09452983D+01, NS - 7 1.10209189D+01, 1.11151212D+01, 1.11795046D+01, 1.12453682D+01, NS - 8 1.13184717D+01, 1.13984275D+01, 1.15035729D+01, 1.16492387D+01, NS - 9 1.18332604D+01, 1.20654616D+01, 1.23993802D+01, 1.26980032D+01, NS - A 1.29384732D+01, 1.31772358D+01, 1.36326617D+01, 1.42631836D+01, NS - B 1.48625719D+01, 1.54548460D+01, 1.57643583D+01, 1.60281360D+01, NS - C 1.63475943D+01, 1.66703480D+01, 1.68635057D+01, 1.69398159D+01, NS - D 1.69879276D+01, 10*0.0D+00/ NS - DATA TK_NCl/ 40422 - 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019424965671, NCl - 2 1.049625167812, 1.127225046402, 1.219424894299, 1.324299934730, NCl - 3 1.394574963099, 1.466400177966, 1.603149972199, 1.749324977386, NCl - 4 1.902225126520, 2.054250139141, 2.211774733910, 2.357225019405, NCl - 5 2.511250027752, 2.739249896895, 3.026374920174, 3.378499793563, NCl - 6 3.641275123165, 3.753849865624, 3.866350072024, 3.973500061342, NCl - 7 4.063074914330, 4.139575251057, 4.179325161645, 4.215325115595, NCl - 8 4.312749952262, 4.356199797736, 4.400574738241, 4.443124997203, NCl - 9 4.482875025785, 4.520525379049, 4.557799935694, 4.600450322100, NCl - A 4.641200135641, 4.723175000070, 4.798449856432, 4.872850377955, NCl - B 5.050500116031, 5.149899619862, 5.255100102086, 5.377524598688, NCl - C 5.490299829184, 5.645300400242, 5.818250002371, 5.927374792876, NCl - D 5.971724971361, 6.000000000000, 9*0.0D+00/ NCl - DATA K_NCl/ 40422 - 1 5.92570243D-05, 5.52991719D-02, 1.35280428D-01, 3.40298388D-01, NCl - 2 8.42466129D-01, 1.99694470D+00, 3.15017280D+00, 4.22809733D+00, NCl - 3 4.83706408D+00, 5.38181009D+00, 6.24329492D+00, 6.96938971D+00, NCl - 4 7.57459333D+00, 8.06562618D+00, 8.49251881D+00, 8.83336410D+00, NCl - 5 9.15157331D+00, 9.55605605D+00, 9.96515074D+00, 1.03300113D+01, NCl - 6 1.05193843D+01, 1.05821334D+01, 1.06375561D+01, 1.06898013D+01, NCl - 7 1.07402376D+01, 1.07962513D+01, 1.08350522D+01, 1.08804297D+01, NCl - 8 1.10959176D+01, 1.12592971D+01, 1.14770383D+01, 1.17290706D+01, NCl - 9 1.19929698D+01, 1.22584102D+01, 1.25276720D+01, 1.28353633D+01, NCl - A 1.31229398D+01, 1.36687864D+01, 1.41239339D+01, 1.45297922D+01, NCl - B 1.53423754D+01, 1.57176081D+01, 1.60661003D+01, 1.64212579D+01, NCl - C 1.67108349D+01, 1.70647902D+01, 1.74166417D+01, 1.76220596D+01, NCl - D 1.77027240D+01, 1.77534146D+01, 9*0.0D+00/ NCl - DATA TK_TiN/ 40422 - 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020199978070, TiN - 2 1.051649900950, 1.132325166352, 1.229049987814, 1.338325112213, TiN - 3 1.414024931546, 1.488275070964, 1.623699968731, 1.792150021663, TiN - 4 1.942850131429, 2.034449943257, 2.129349952134, 2.216674869096, TiN - 5 2.299650121698, 2.607099997298, 2.768375111614, 2.943449958082, TiN - 6 3.161150081854, 3.362725152035, 3.518475131598, 3.679425171906, TiN - 7 3.755575018673, 3.833900228473, 3.919825063321, 3.998200302296, TiN - 8 4.148674840858, 4.205775091404, 4.257049784059, 4.331275205353, TiN - 9 4.390100340460, 4.433125014210, 4.472499847784, 4.578925101271, TiN - A 4.637424826572, 4.695524804904, 4.766425101917, 4.838424820024, TiN - B 4.980799712026, 5.202400342374, 5.424525092800, 5.651624952832, TiN - C 5.822075127369, 5.932724939042, 5.973625079076, 6.000000000000, TiN - D 11*0.0D+00/ TiN - DATA K_TiN/ 40422 - 1 -9.66896314D-05, 5.87001971D-02, 1.45923398D-01, 3.67311637D-01, TiN - 2 9.09102969D-01, 2.14660677D+00, 3.38369786D+00, 4.52138049D+00, TiN - 3 5.17939919D+00, 5.74024794D+00, 6.59052250D+00, 7.42021477D+00, TiN - 4 8.02255259D+00, 8.34691238D+00, 8.65962828D+00, 8.93075962D+00, TiN - 5 9.17541660D+00, 9.96681439D+00, 1.02995431D+01, 1.05963210D+01, TiN - 6 1.08874309D+01, 1.11107135D+01, 1.12861109D+01, 1.15089892D+01, TiN - 7 1.16415281D+01, 1.18019092D+01, 1.20087400D+01, 1.22250352D+01, TiN - 8 1.26945173D+01, 1.28828968D+01, 1.30560893D+01, 1.33211623D+01, TiN - 9 1.35537805D+01, 1.37405267D+01, 1.39230019D+01, 1.44459241D+01, TiN - A 1.47323884D+01, 1.50059770D+01, 1.53203228D+01, 1.56161975D+01, TiN - B 1.61362600D+01, 1.68036140D+01, 1.73447714D+01, 1.78110822D+01, TiN - C 1.81245590D+01, 1.83169999D+01, 1.83864558D+01, 1.84308321D+01, TiN - D 11*0.0D+00/ TiN - DATA TK_AsN/ 40422 - 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020474982942, AsN - 2 1.052299792529, 1.134125211895, 1.232025072468, 1.342450199309, AsN - 3 1.417224999031, 1.492324822133, 1.636250032323, 1.791250001159, AsN - 4 1.949074964447, 2.087274650795, 2.238275058016, 2.370024893185, AsN - 5 2.496125114153, 2.810700302871, 2.969350130025, 3.148124930086, AsN - 6 3.298774930008, 3.441374886191, 3.707825388173, 3.790599875797, AsN - 7 3.869824922626, 4.039175106907, 4.108574887217, 4.181025131745, AsN - 8 4.235324727181, 4.296324840827, 4.341674875335, 4.393025038843, AsN - 9 4.433700136945, 4.474750316982, 4.523524858174, 4.580299993106, AsN - A 4.649949629840, 4.720175230921, 4.804425188500, 4.890175315236, AsN - B 5.064674636108, 5.240974972798, 5.441749940314, 5.616400074930, AsN - C 5.817000021869, 5.926274974477, 5.971325039963, 6.000000000000, AsN - D 11*0.0D+00/ AsN - DATA K_AsN/ 40422 - 1 8.15273861D-05, 6.08214480D-02, 1.51623434D-01, 3.81677967D-01, AsN - 2 9.43000402D-01, 2.22572845D+00, 3.50175354D+00, 4.67000455D+00, AsN - 3 5.32992171D+00, 5.90552306D+00, 6.81318144D+00, 7.57413000D+00, AsN - 4 8.18627357D+00, 8.62704124D+00, 9.03645258D+00, 9.34860013D+00, AsN - 5 9.61681567D+00, 1.01732467D+01, 1.03952879D+01, 1.06036050D+01, AsN - 6 1.07507014D+01, 1.08734871D+01, 1.11095950D+01, 1.12004585D+01, AsN - 7 1.12991763D+01, 1.15405389D+01, 1.16463030D+01, 1.17638335D+01, AsN - 8 1.18637890D+01, 1.19998534D+01, 1.21253160D+01, 1.22988035D+01, AsN - 9 1.24609595D+01, 1.26442346D+01, 1.28806969D+01, 1.31690019D+01, AsN - A 1.35233223D+01, 1.38668006D+01, 1.42510474D+01, 1.46085291D+01, AsN - B 1.52399133D+01, 1.57700728D+01, 1.62750112D+01, 1.66527714D+01, AsN - C 1.70392151D+01, 1.72350102D+01, 1.73134690D+01, 1.73628176D+01, AsN - D 11*0.0D+00/ AsN - DATA TK_SeN/ 40422 - 1 1.000000000000, 1.003200061096, 1.008000195974, 1.020424982056, SeN - 2 1.052174813379, 1.133825204108, 1.230900040863, 1.340475171017, SeN - 3 1.414624942882, 1.489499866055, 1.632075161019, 1.785724854013, SeN - 4 1.955624930520, 2.135225200967, 2.299525095266, 2.427874862674, SeN - 5 2.572700202755, 2.715100144969, 3.037050275712, 3.187574983527, SeN - 6 3.371100122558, 3.500099973152, 3.613674991653, 3.854574621500, SeN - 7 3.940449698627, 4.029149877270, 4.110999875789, 4.187425022760, SeN - 8 4.242175255808, 4.295874918124, 4.347799918690, 4.399499694293, SeN - 9 4.455825104172, 4.511025057393, 4.564949597780, 4.644575354039, SeN - A 4.730074543464, 4.804550215435, 4.877199625886, 5.050775067002, SeN - B 5.246450189822, 5.372700396392, 5.491925184711, 5.648749816064, SeN - C 5.821124934229, 5.928449972566, 5.972149898471, 6.000000000000, SeN - D 11*0.0D+00/ SeN - DATA K_SeN/ 40422 - 1 4.77973695D-05, 5.69486157D-02, 1.41577183D-01, 3.56709653D-01, SeN - 2 8.81645654D-01, 2.08273526D+00, 3.27288151D+00, 4.36718612D+00, SeN - 3 4.98700366D+00, 5.53192525D+00, 6.38919881D+00, 7.11303944D+00, SeN - 4 7.74419086D+00, 8.27970796D+00, 8.68868822D+00, 8.96706297D+00, SeN - 5 9.24022742D+00, 9.46484156D+00, 9.84120103D+00, 9.98279552D+00, SeN - 6 1.01416822D+01, 1.02461613D+01, 1.03339250D+01, 1.05005265D+01, SeN - 7 1.05492853D+01, 1.05964383D+01, 1.06472989D+01, 1.07199007D+01, SeN - 8 1.08023785D+01, 1.09207398D+01, 1.10786865D+01, 1.12811817D+01, SeN - 9 1.15479610D+01, 1.18426114D+01, 1.21456966D+01, 1.25920676D+01, SeN - A 1.30438770D+01, 1.34046578D+01, 1.37261346D+01, 1.43848581D+01, SeN - B 1.49811059D+01, 1.53057072D+01, 1.55805255D+01, 1.59071514D+01, SeN - C 1.62337423D+01, 1.64249805D+01, 1.65008054D+01, 1.65485955D+01, SeN - D 11*0.0D+00/ SeN - DATA TK_ZrN/ 40422 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019849972217, ZrN - 2 1.050700059412, 1.130000121715, 1.224874897040, 1.332924995805, ZrN - 3 1.404350182791, 1.476574929038, 1.614049940653, 1.760775109399, ZrN - 4 1.907199833433, 2.051374960825, 2.207150386688, 2.334450124519, ZrN - 5 2.458150353490, 2.556700024237, 2.650099637268, 2.857049985956, ZrN - 6 2.950024815945, 3.043299733373, 3.275874808536, 3.510100206914, ZrN - 7 3.796424843849, 3.872600393286, 3.946875076964, 4.128024698737, ZrN - 8 4.188224886769, 4.245249961692, 4.326375096862, 4.380824983845, ZrN - 9 4.426149992498, 4.467074815528, 4.531600083841, 4.582900379312, ZrN - A 4.635700107473, 4.689424688780, 4.754424997478, 4.820074701752, ZrN - B 4.959750089408, 5.063999745356, 5.173724917109, 5.304250147452, ZrN - C 5.423724921905, 5.600075380675, 5.789125099551, 5.915299903674, ZrN - D 5.966974827580, 6.000000000000, 9*0.0D+00/ ZrN - DATA K_ZrN/ 40422 - 1 1.08132253D-05, 5.80935644D-02, 1.42669422D-01, 3.59623577D-01, ZrN - 2 8.89514242D-01, 2.10482591D+00, 3.32113568D+00, 4.45209341D+00, ZrN - 3 5.07938203D+00, 5.63352912D+00, 6.50831451D+00, 7.24313456D+00, ZrN - 4 7.82932294D+00, 8.30421286D+00, 8.73879875D+00, 9.05537690D+00, ZrN - 5 9.34419170D+00, 9.56623554D+00, 9.77119791D+00, 1.02000168D+01, ZrN - 6 1.03767914D+01, 1.05428170D+01, 1.09209899D+01, 1.12952176D+01, ZrN - 7 1.18278681D+01, 1.20008797D+01, 1.21853223D+01, 1.26849193D+01, ZrN - 8 1.28595319D+01, 1.30287995D+01, 1.32862559D+01, 1.34806852D+01, ZrN - 9 1.36605418D+01, 1.38365116D+01, 1.41318371D+01, 1.43719554D+01, ZrN - A 1.46149937D+01, 1.48523568D+01, 1.51220892D+01, 1.53738371D+01, ZrN - B 1.58451737D+01, 1.61491280D+01, 1.64346944D+01, 1.67391277D+01, ZrN - C 1.69924492D+01, 1.73346595D+01, 1.76726943D+01, 1.78870509D+01, ZrN - D 1.79729019D+01, 1.80272694D+01, 9*0.0D+00/ ZrN - DATA TK_NOp/ 40422 - 1 1.000000000000, 1.003325064307, 1.008400199466, 1.021450000214, NOp - 2 1.054799812521, 1.140524886356, 1.243524837215, 1.359550129607, NOp - 3 1.437325008405, 1.515049853769, 1.661974902975, 1.817250128130, NOp - 4 1.981700052094, 2.152600147241, 2.330124954313, 2.503149725092, NOp - 5 2.676199984462, 2.784999846733, 2.884050021252, 3.114349890639, NOp - 6 3.280224791863, 3.451250059830, 3.568299971658, 3.675975018658, NOp - 7 3.853324818223, 3.917824630881, 3.983974818463, 4.046399834473, NOp - 8 4.105274605065, 4.168449755370, 4.234099810536, 4.285549959814, NOp - 9 4.333650277408, 4.376674718410, 4.425850041807, 4.474150191862, NOp - A 4.544975092305, 4.605499645109, 4.680200272315, 4.754374986962, NOp - B 4.802249815104, 4.848575067392, 4.957675443585, 5.008149838435, NOp - C 5.063724789864, 5.127674604959, 5.193249989595, 5.326700174083, NOp - D 5.462149692545, 5.595700149222, 5.759175059869, 5.875149963642, NOp - E 5.952775289824, 5.981449852135, 6.000000000000, 4*0.0D+00/ NOp - DATA K_NOp/ 40422 - 1 -1.48780808D-04, 6.49809789D-02, 1.63498583D-01, 4.12006502D-01, NOp - 2 1.01676732D+00, 2.39031466D+00, 3.74936809D+00, 4.97850845D+00, NOp - 3 5.66006169D+00, 6.24863613D+00, 7.16025672D+00, 7.90930255D+00, NOp - 4 8.53450133D+00, 9.05833504D+00, 9.51072003D+00, 9.89130158D+00, NOp - 5 1.02317401D+01, 1.04302685D+01, 1.06014287D+01, 1.09599406D+01, NOp - 6 1.11791881D+01, 1.13707350D+01, 1.14840716D+01, 1.15792069D+01, NOp - 7 1.17351312D+01, 1.17988268D+01, 1.18703637D+01, 1.19416271D+01, NOp - 8 1.20065605D+01, 1.20642964D+01, 1.21030865D+01, 1.21210950D+01, NOp - 9 1.21378934D+01, 1.21626336D+01, 1.22114150D+01, 1.22847021D+01, NOp - A 1.24331287D+01, 1.25884883D+01, 1.28078738D+01, 1.30590717D+01, NOp - B 1.32423511D+01, 1.34351253D+01, 1.39256326D+01, 1.41551187D+01, NOp - C 1.44005615D+01, 1.46685558D+01, 1.49246800D+01, 1.53875368D+01, NOp - D 1.57877926D+01, 1.61294184D+01, 1.64957591D+01, 1.67306992D+01, NOp - E 1.68791817D+01, 1.69325087D+01, 1.69666024D+01, 4*0.0D+00/ NOp - DATA TK_NSp/ 40422 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, NSp - 2 1.050525088603, 1.129525108271, 1.223774863979, 1.331124957318, NSp - 3 1.402300140356, 1.474499884471, 1.611375164918, 1.756400145346, NSp - 4 1.908874808279, 2.059825391408, 2.220250207931, 2.363075089061, NSp - 5 2.510175216978, 2.691124824056, 2.907625234646, 3.067650094506, NSp - 6 3.234474732992, 3.393400113538, 3.541249744477, 3.662625359587, NSp - 7 3.812674976723, 3.940324671951, 4.076525124700, 4.142499911604, NSp - 8 4.210549949238, 4.290724820072, 4.363100080799, 4.417799616402, NSp - 9 4.473500056317, 4.532350249805, 4.589900122562, 4.693824897201, NSp - A 4.753749855517, 4.814799614611, 4.898974775811, 4.977699936799, NSp - B 5.128324751283, 5.312350018977, 5.489624828375, 5.640525261696, NSp - C 5.820274761419, 5.928549993653, 5.972149898471, 6.000000000000, NSp - D 11*0.0D+00/ NSp - DATA K_NSp/ 40422 - 1 -6.65485104D-05, 6.24167457D-02, 1.54125415D-01, 3.88385401D-01, NSp - 2 9.60962030D-01, 2.27280670D+00, 3.58109807D+00, 4.79653061D+00, NSp - 3 5.47168549D+00, 6.06883848D+00, 7.00482414D+00, 7.78225711D+00, NSp - 4 8.42910896D+00, 8.94741169D+00, 9.40493152D+00, 9.75512150D+00, NSp - 5 1.00752928D+01, 1.04248904D+01, 1.07828639D+01, 1.10044890D+01, NSp - 6 1.11991591D+01, 1.13550553D+01, 1.14807871D+01, 1.15791232D+01, NSp - 7 1.17159900D+01, 1.18659370D+01, 1.20691651D+01, 1.21824314D+01, NSp - 8 1.23101409D+01, 1.24840031D+01, 1.26826298D+01, 1.28734895D+01, NSp - 9 1.31100149D+01, 1.34036676D+01, 1.37260723D+01, 1.43599559D+01, NSp - A 1.47321368D+01, 1.51008828D+01, 1.55780832D+01, 1.59847437D+01, NSp - B 1.66563083D+01, 1.73172958D+01, 1.78325926D+01, 1.82055973D+01, NSp - C 1.85955577D+01, 1.88099451D+01, 1.88929021D+01, 1.89450095D+01, NSp - D 11*0.0D+00/ NSp - DATA TK_LiO/ 40422 - 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019649969137, LiO - 2 1.050200142813, 1.128650083505, 1.222074821311, 1.328499894538, LiO - 3 1.402700148499, 1.476099918431, 1.611325164016, 1.776925135160, LiO - 4 1.922050124802, 2.024999611288, 2.132374713366, 2.231799942019, LiO - 5 2.330249981458, 2.527825082580, 2.694974687282, 2.919124890908, LiO - 6 3.118250164456, 3.376899688815, 3.472699877482, 3.569849711700, LiO - 7 3.665224905159, 3.757749761184, 3.823450058157, 3.899049774022, LiO - 8 3.947325170064, 3.995700034488, 4.044324924933, 4.119150013649, LiO - 9 4.158425112789, 4.198550054291, 4.243025237447, 4.285249896388, LiO - A 4.358649872410, 4.390550262857, 4.424049980988, 4.464300014786, LiO - B 4.499675064028, 4.586674752860, 4.647250067366, 4.708400306185, LiO - C 4.776950022875, 4.846749960593, 4.980749700933, 5.196124942553, LiO - D 5.313924754189, 5.433025003050, 5.598325036242, 5.794224909280, LiO - E 5.917224581953, 5.967749793933, 6.000000000000, 4*0.0D+00/ LiO - DATA K_LiO/ 40422 - 1 -1.64009527D-05, 5.18207385D-02, 1.27096074D-01, 3.20353663D-01, LiO - 2 7.93109617D-01, 1.87899336D+00, 2.96578426D+00, 3.98273609D+00, LiO - 3 4.57896821D+00, 5.09388642D+00, 5.88572736D+00, 6.64967916D+00, LiO - 4 7.19205517D+00, 7.52725503D+00, 7.84431182D+00, 8.11378601D+00, LiO - 5 8.36067898D+00, 8.79988955D+00, 9.11241919D+00, 9.44702487D+00, LiO - 6 9.66835291D+00, 9.86778567D+00, 9.92260522D+00, 9.97142610D+00, LiO - 7 1.00172360D+01, 1.00681010D+01, 1.01172096D+01, 1.02030767D+01, LiO - 8 1.02836444D+01, 1.03891947D+01, 1.05199067D+01, 1.07577947D+01, LiO - 9 1.08934440D+01, 1.10358607D+01, 1.11967012D+01, 1.13529995D+01, LiO - A 1.16426428D+01, 1.17806246D+01, 1.19359232D+01, 1.21369415D+01, LiO - B 1.23247708D+01, 1.28091150D+01, 1.31440254D+01, 1.34667513D+01, LiO - C 1.38039940D+01, 1.41191348D+01, 1.46498612D+01, 1.53417620D+01, LiO - D 1.56618287D+01, 1.59581325D+01, 1.63376253D+01, 1.67518909D+01, LiO - E 1.69955634D+01, 1.70923767D+01, 1.71532413D+01, 4*0.0D+00/ LiO - DATA TK_BeO/ 40422 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020299979842, BeO - 2 1.051874863420, 1.133025183340, 1.230275023304, 1.339925161884, BeO - 3 1.417099996275, 1.495224897742, 1.648200042184, 1.804224816630, BeO - 4 1.965275144780, 2.141425103906, 2.347824908670, 2.564524667487, BeO - 5 2.761749928405, 2.909624894884, 3.084925067575, 3.201650166723, BeO - 6 3.314374693777, 3.408750055401, 3.496550214919, 3.591549899969, BeO - 7 3.681799993095, 3.757599730318, 3.829899943174, 3.997300377036, BeO - 8 4.053750033822, 4.106999958279, 4.188674810109, 4.250075006501, BeO - 9 4.302499781013, 4.357124984096, 4.402400143141, 4.442500101645, BeO - A 4.481599897510, 4.532800229227, 4.589500039283, 4.660199905025, BeO - B 4.730599661762, 4.804700247757, 4.880450053794, 5.020800329653, BeO - C 5.217299768958, 5.337899713179, 5.459125192083, 5.667524537377, BeO - D 5.848825125929, 5.941849971767, 6.000000000000, 8*0.0D+00/ BeO - DATA K_BeO/ 40422 - 1 8.91372697D-05, 5.72183804D-02, 1.41305586D-01, 3.56034027D-01, BeO - 2 8.80383464D-01, 2.08012162D+00, 3.27866444D+00, 4.37898539D+00, BeO - 3 5.02526082D+00, 5.59168417D+00, 6.49908102D+00, 7.22278155D+00, BeO - 4 7.82712054D+00, 8.37963826D+00, 8.92986078D+00, 9.42545592D+00, BeO - 5 9.81532497D+00, 1.00689169D+01, 1.03251035D+01, 1.04687631D+01, BeO - 6 1.05829034D+01, 1.06513091D+01, 1.06843455D+01, 1.06846211D+01, BeO - 7 1.06602759D+01, 1.06347168D+01, 1.06179139D+01, 1.06548893D+01, BeO - 8 1.07023039D+01, 1.07694369D+01, 1.09254039D+01, 1.10902239D+01, BeO - 9 1.12638262D+01, 1.14778892D+01, 1.16827620D+01, 1.18851764D+01, BeO - A 1.20991392D+01, 1.23962774D+01, 1.27335649D+01, 1.31450142D+01, BeO - B 1.35295115D+01, 1.39002882D+01, 1.42429985D+01, 1.47912426D+01, BeO - C 1.54106318D+01, 1.57289184D+01, 1.60154247D+01, 1.64548946D+01, BeO - D 1.68032167D+01, 1.69739482D+01, 1.70784843D+01, 8*0.0D+00/ BeO - DATA TK_BO/ 40422 - 1 1.000000000000, 1.003325064307, 1.008375199248, 1.021374998886, BO - 2 1.054624808462, 1.140124879068, 1.241699789868, 1.357200085566, BO - 3 1.438575026378, 1.520049967908, 1.669325053474, 1.757525174850, BO - 4 1.843725007847, 1.999274984138, 2.130200059210, 2.264300190946, BO - 5 2.398624839901, 2.544925044840, 2.652900082518, 2.755000120271, BO - 6 2.998025335898, 3.163150264980, 3.334950053438, 3.604474625844, BO - 7 3.712399648560, 3.834100195184, 3.911925267421, 4.000049991427, BO - 8 4.072875170240, 4.173449860061, 4.246550240092, 4.302874859362, BO - 9 4.369324991633, 4.419299919316, 4.456525256419, 4.493600118780, BO - A 4.540099963568, 4.591299936836, 4.662500372469, 4.736499974317, BO - B 4.808675131721, 4.880949962504, 5.048724924680, 5.259575151440, BO - C 5.503524799287, 5.657100176673, 5.822250162947, 5.929200130718, BO - D 6.000000000000, 10*0.0D+00/ BO - DATA K_BO/ 40422 - 1 -2.24461174D-04, 6.19403233D-02, 1.55550557D-01, 3.92164858D-01, BO - 2 9.69847937D-01, 2.29027427D+00, 3.59528266D+00, 4.79922924D+00, BO - 3 5.50337836D+00, 6.11115410D+00, 7.02444560D+00, 7.46920157D+00, BO - 4 7.85193339D+00, 8.44429027D+00, 8.87068567D+00, 9.25713220D+00, BO - 5 9.60404778D+00, 9.94501713D+00, 1.01759496D+01, 1.03796193D+01, BO - 6 1.08061817D+01, 1.10467690D+01, 1.12562642D+01, 1.15149951D+01, BO - 7 1.15995355D+01, 1.16823640D+01, 1.17272830D+01, 1.17718328D+01, BO - 8 1.18114553D+01, 1.19038968D+01, 1.20262963D+01, 1.21598837D+01, BO - 9 1.23642331D+01, 1.25538092D+01, 1.27148124D+01, 1.28893673D+01, BO - A 1.31220435D+01, 1.33858436D+01, 1.37480955D+01, 1.41040672D+01, BO - B 1.44247789D+01, 1.47190827D+01, 1.53096404D+01, 1.59088522D+01, BO - C 1.64699456D+01, 1.67767245D+01, 1.70813756D+01, 1.72691082D+01, BO - D 1.73903720D+01, 10*0.0D+00/ BO - DATA TK_FO/ 40422 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019749970677, FO - 2 1.050475096943, 1.129425105441, 1.223574857968, 1.330124937405, FO - 3 1.401475123912, 1.473874872728, 1.614949798654, 1.768824949142, FO - 4 1.922700139231, 2.041774669382, 2.172499651174, 2.291449709812, FO - 5 2.409199983229, 2.639325196343, 2.821850078332, 3.047749709439, FO - 6 3.212524632346, 3.402600148362, 3.522475050452, 3.688749802230, FO - 7 3.800600086742, 3.924350051539, 4.140525251599, 4.219450140443, FO - 8 4.260750090934, 4.299900187470, 4.403874922881, 4.450524914501, FO - 9 4.496675245258, 4.544800052229, 4.606374840770, 4.654874752527, FO - A 4.694249824348, 4.735024646859, 4.816699960933, 4.884800175155, FO - B 4.951775181735, 5.112575177863, 5.285574969124, 5.395800329637, FO - C 5.500749889157, 5.651950022084, 5.824549882587, 5.929825262512, FO - D 5.972674875875, 6.000000000000, 9*0.0D+00/ FO - DATA K_FO/ 40422 - 1 -1.16004974D-05, 5.62988576D-02, 1.38954013D-01, 3.49690174D-01, FO - 2 8.65681236D-01, 2.04961955D+00, 3.23258182D+00, 4.32869989D+00, FO - 3 4.94592603D+00, 5.49336735D+00, 6.37674744D+00, 7.13366807D+00, FO - 4 7.74340385D+00, 8.14665880D+00, 8.54161352D+00, 8.86913686D+00, FO - 5 9.16985303D+00, 9.69535063D+00, 1.00474865D+01, 1.03989129D+01, FO - 6 1.06017637D+01, 1.07895971D+01, 1.08861228D+01, 1.09916924D+01, FO - 7 1.10431843D+01, 1.10877059D+01, 1.11776926D+01, 1.12301895D+01, FO - 8 1.12676815D+01, 1.13143129D+01, 1.15376909D+01, 1.17115694D+01, FO - 9 1.19385930D+01, 1.22285879D+01, 1.26541110D+01, 1.30081155D+01, FO - A 1.32952746D+01, 1.35856438D+01, 1.41320727D+01, 1.45454731D+01, FO - B 1.49144297D+01, 1.56654135D+01, 1.63057824D+01, 1.66471548D+01, FO - C 1.69359420D+01, 1.73045326D+01, 1.76754410D+01, 1.78828576D+01, FO - D 1.79641004D+01, 1.80150696D+01, 9*0.0D+00/ FO - DATA TK_NaO/ 40422 - 1 1.000000000000, 1.003050057242, 1.007500191610, 1.019074960281, NaO - 2 1.048750148300, 1.124900007433, 1.215575152811, 1.318775138488, NaO - 3 1.456999966483, 1.593300071739, 1.743074851849, 1.891874908146, NaO - 4 1.984275116814, 2.077500338066, 2.252424605461, 2.444924687241, NaO - 5 2.636175037748, 2.846799951540, 3.043374749170, 3.279299857752, NaO - 6 3.497475405677, 3.593274903885, 3.639750274853, 3.685850287772, NaO - 7 3.729074705138, 3.768725185458, 3.850750243073, 3.894200294587, NaO - 8 3.938099916861, 4.002799634809, 4.036625198466, 4.072275189677, NaO - 9 4.120249924767, 4.168149690789, 4.209675096239, 4.252924664801, NaO - A 4.299325056065, 4.358874835777, 4.397175084997, 4.438774787890, NaO - B 4.497225364634, 4.564724636179, 4.615949975758, 4.675200171957, NaO - C 4.735924846663, 4.798699909864, 4.919599988972, 5.026199874896, NaO - D 5.133624934342, 5.242725276028, 5.344675200463, 5.549024968425, NaO - E 5.727599963919, 5.895425376804, 5.959150189276, 6.000000000000, NaO - F 3*0.0D+00/ NaO - DATA K_NaO/ 40422 - 1 -4.19919111D-05, 5.04464275D-02, 1.23528879D-01, 3.10469358D-01, NaO - 2 7.69649316D-01, 1.82693126D+00, 2.89016255D+00, 3.88961000D+00, NaO - 3 4.95541999D+00, 5.77757665D+00, 6.49406653D+00, 7.07174973D+00, NaO - 4 7.38307494D+00, 7.66935113D+00, 8.14504569D+00, 8.58533417D+00, NaO - 5 8.93970756D+00, 9.24075410D+00, 9.44959499D+00, 9.63494167D+00, NaO - 6 9.77109785D+00, 9.82765137D+00, 9.85644372D+00, 9.88771159D+00, NaO - 7 9.92206965D+00, 9.96166168D+00, 1.00932055D+01, 1.02056650D+01, NaO - 8 1.03543387D+01, 1.06235037D+01, 1.07771134D+01, 1.09414563D+01, NaO - 9 1.11597769D+01, 1.13697544D+01, 1.15441851D+01, 1.17196799D+01, NaO - A 1.19049259D+01, 1.21488084D+01, 1.23162490D+01, 1.25117288D+01, NaO - B 1.28100711D+01, 1.31754006D+01, 1.34537850D+01, 1.37655071D+01, NaO - C 1.40670228D+01, 1.43569752D+01, 1.48556211D+01, 1.52407830D+01, NaO - D 1.55908938D+01, 1.59184381D+01, 1.62051040D+01, 1.67322783D+01, NaO - E 1.71453429D+01, 1.74980276D+01, 1.76242681D+01, 1.77032503D+01, NaO - F 3*0.0D+00/ NaO - DATA TK_MgO/ 40422 - 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020149977184, MgO - 2 1.051474930141, 1.132075161552, 1.227949955666, 1.336450071243, MgO - 3 1.413549922571, 1.492424823841, 1.568325126950, 1.648925064660, MgO - 4 1.810874964351, 1.972649864765, 2.098425049289, 2.223900148417, MgO - 5 2.353324818463, 2.492700275623, 2.595625168278, 2.691124824056, MgO - 6 2.866975180774, 2.946775074254, 3.029049903881, 3.200199842877, MgO - 7 3.272125107963, 3.350725267728, 3.437599990036, 3.628124709878, MgO - 8 3.724500274103, 3.822725180814, 3.903200030863, 3.974050180954, MgO - 9 4.025224680511, 4.075474896115, 4.160399930717, 4.198075135988, MgO - A 4.238999953883, 4.304875277223, 4.375399922599, 4.411075081051, MgO - B 4.447425202424, 4.500799874784, 4.570424776801, 4.627474596369, MgO - C 4.690699741137, 4.758399890194, 4.827200260950, 4.965100121722, MgO - D 5.067300080455, 5.176924847976, 5.304225141976, 5.425850043757, MgO - E 5.602200017791, 5.793549768398, 5.916774657161, 5.967599762382, MgO - F 6.000000000000, 2*0.0D+00/ MgO - DATA K_MgO/ 40422 - 1 4.29487145D-05, 5.58352481D-02, 1.38171098D-01, 3.47861385D-01, MgO - 2 8.60225596D-01, 2.03506615D+00, 3.20265104D+00, 4.28160009D+00, MgO - 3 4.92239003D+00, 5.48975588D+00, 5.96544040D+00, 6.40798371D+00, MgO - 4 7.14679165D+00, 7.74292933D+00, 8.14034411D+00, 8.49459504D+00, MgO - 5 8.82336526D+00, 9.13893876D+00, 9.34616611D+00, 9.51712186D+00, MgO - 6 9.76137034D+00, 9.83094669D+00, 9.87131659D+00, 9.87382054D+00, MgO - 7 9.85714285D+00, 9.83617101D+00, 9.81474128D+00, 9.78865633D+00, MgO - 8 9.79346534D+00, 9.82134580D+00, 9.87518731D+00, 9.96603213D+00, MgO - 9 1.00715360D+01, 1.02139876D+01, 1.05264549D+01, 1.06813357D+01, MgO - A 1.08538085D+01, 1.11366795D+01, 1.14550846D+01, 1.16282182D+01, MgO - B 1.18151348D+01, 1.21068521D+01, 1.25035104D+01, 1.28257698D+01, MgO - C 1.31670131D+01, 1.35068586D+01, 1.38231567D+01, 1.43749745D+01, MgO - D 1.47239570D+01, 1.50535037D+01, 1.53911482D+01, 1.56797945D+01, MgO - E 1.60563991D+01, 1.64263343D+01, 1.66496016D+01, 1.67390391D+01, MgO - F 1.67953510D+01, 2*0.0D+00/ MgO - DATA TK_AlO/ 40422 - 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020799988699, AlO - 2 1.053149774246, 1.135500149987, 1.243199827897, 1.363600005671, AlO - 3 1.446825225286, 1.535099862431, 1.612150178895, 1.690250075472, AlO - 4 1.801449943978, 1.912449918657, 2.015475260979, 2.124100146731, AlO - 5 2.381874811390, 2.648274900188, 2.884200052576, 3.059675367294, AlO - 6 3.250999835618, 3.338424823583, 3.430325240616, 3.531250000169, AlO - 7 3.689999600776, 3.768475130462, 3.848475051703, 3.925550099959, AlO - 8 3.992325278949, 4.040374905009, 4.088824909849, 4.166824662213, AlO - 9 4.202425327110, 4.242850266624, 4.302474785306, 4.364999758135, AlO - A 4.398949786278, 4.434575323714, 4.491475083037, 4.548224828693, AlO - B 4.601200188924, 4.672574677867, 4.750674891664, 4.819699739564, AlO - C 4.887824876664, 5.039999971822, 5.250774860175, 5.373875198036, AlO - D 5.493525130251, 5.649099757406, 5.820174741089, 5.928099898761, AlO - E 5.972024919909, 6.000000000000, 5*0.0D+00/ AlO - DATA K_AlO/ 40422 - 1 7.28646460D-05, 5.77288051D-02, 1.43906620D-01, 3.62318915D-01, AlO - 2 8.95217182D-01, 2.10061430D+00, 3.40028431D+00, 4.56064718D+00, AlO - 3 5.22188221D+00, 5.82501685D+00, 6.28572236D+00, 6.70363306D+00, AlO - 4 7.23368917D+00, 7.70551520D+00, 8.10337028D+00, 8.48728223D+00, AlO - 5 9.27132301D+00, 9.91363325D+00, 1.03490406D+01, 1.05993974D+01, AlO - 6 1.08018390D+01, 1.08655110D+01, 1.09111043D+01, 1.09383186D+01, AlO - 7 1.09480396D+01, 1.09457577D+01, 1.09449608D+01, 1.09552279D+01, AlO - 8 1.09863598D+01, 1.10299944D+01, 1.10962505D+01, 1.12481293D+01, AlO - 9 1.13322283D+01, 1.14361565D+01, 1.16048697D+01, 1.18076184D+01, AlO - A 1.19330851D+01, 1.20784092D+01, 1.23382190D+01, 1.26215497D+01, AlO - B 1.28945356D+01, 1.32570325D+01, 1.36316306D+01, 1.39379472D+01, AlO - C 1.42168539D+01, 1.47629019D+01, 1.53779866D+01, 1.56813463D+01, AlO - D 1.59476736D+01, 1.62627804D+01, 1.65804651D+01, 1.67699196D+01, AlO - E 1.68451626D+01, 1.68925976D+01, 5*0.0D+00/ AlO - DATA TK_SiO/ 40422 - 1 1.000000000000, 1.003450067519, 1.008775202740, 1.022450017930, SiO - 2 1.057349892274, 1.146400016540, 1.260575125387, 1.391299893611, SiO - 3 1.480625032643, 1.571725198202, 1.662074906573, 1.754475099963, SiO - 4 1.887074870908, 2.014675269251, 2.128874850647, 2.247550400918, SiO - 5 2.504825067948, 2.749875009073, 2.924099998669, 3.055025294649, SiO - 6 3.168949845604, 3.429950282917, 3.570174724502, 3.703575159258, SiO - 7 3.811125226526, 3.913550212489, 3.967299748315, 4.021550215630, SiO - 8 4.068549938370, 4.148749828695, 4.203925105372, 4.259075026603, SiO - 9 4.317525115327, 4.379825084645, 4.446850079470, 4.543374725896, SiO - A 4.591849849451, 4.655024735832, 4.721175069482, 4.808675131721, SiO - B 4.897550022603, 5.074874834897, 5.288300248894, 5.513024909220, SiO - C 5.663750172580, 5.813124894442, 5.926100003368, 5.971375031388, SiO - D 6.000000000000, 10*0.0D+00/ SiO - DATA K_SiO/ 40422 - 1 1.25012257D-04, 6.18267547D-02, 1.56178447D-01, 3.93689484D-01, SiO - 2 9.69865653D-01, 2.26429485D+00, 3.61683503D+00, 4.84313648D+00, SiO - 3 5.53453106D+00, 6.14875422D+00, 6.68765690D+00, 7.18208187D+00, SiO - 4 7.81471762D+00, 8.35835573D+00, 8.80124314D+00, 9.22208354D+00, SiO - 5 1.00054904D+01, 1.05992311D+01, 1.09363458D+01, 1.11473380D+01, SiO - 6 1.13053672D+01, 1.16012691D+01, 1.17364364D+01, 1.18560665D+01, SiO - 7 1.19434860D+01, 1.20033580D+01, 1.20158606D+01, 1.20119992D+01, SiO - 8 1.19993535D+01, 1.19863697D+01, 1.20072882D+01, 1.20631143D+01, SiO - 9 1.21618015D+01, 1.23141321D+01, 1.25368825D+01, 1.29466571D+01, SiO - A 1.31718594D+01, 1.34651553D+01, 1.37599586D+01, 1.41205792D+01, SiO - B 1.44504496D+01, 1.50121824D+01, 1.55612319D+01, 1.60428251D+01, SiO - C 1.63306562D+01, 1.65975718D+01, 1.67907354D+01, 1.68665067D+01, SiO - D 1.69139968D+01, 10*0.0D+00/ SiO - DATA TK_PO/ 40422 - 1 1.000000000000, 1.003225061738, 1.008100196847, 1.020699986928, PO - 2 1.052874767867, 1.135650124600, 1.234275109623, 1.345574794949, PO - 3 1.421850113011, 1.499274975139, 1.651150115950, 1.810274949707, PO - 4 1.968650021775, 2.099650314788, 2.238575011376, 2.375549913920, PO - 5 2.504199940017, 2.831275203168, 3.030599872069, 3.265800205267, PO - 6 3.368050202079, 3.468950026307, 3.645775311081, 3.779349853259, PO - 7 3.905524848370, 3.986725034953, 4.065224616869, 4.139000128047, PO - 8 4.210150016644, 4.262499802365, 4.316299857137, 4.369899889818, PO - 9 4.421774771800, 4.477000046821, 4.534025009665, 4.588274784240, PO - A 4.668674796438, 4.754224955416, 4.825449885997, 4.893500134963, PO - B 5.060000432772, 5.253324749686, 5.489149910489, 5.645175421530, PO - C 5.819274828495, 5.927824840772, 5.971899941347, 6.000000000000, PO - D 11*0.0D+00/ PO - DATA K_PO/ 40422 - 1 -6.00600824D-05, 5.78182313D-02, 1.44558198D-01, 3.64662974D-01, PO - 2 9.01007305D-01, 2.12663770D+00, 3.34030476D+00, 4.45232103D+00, PO - 3 5.08789405D+00, 5.64738576D+00, 6.54686822D+00, 7.28313394D+00, PO - 4 7.87607317D+00, 8.29530200D+00, 8.68921897D+00, 9.03759998D+00, PO - 5 9.33441172D+00, 9.96641350D+00, 1.02645812D+01, 1.05408198D+01, PO - 6 1.06405936D+01, 1.07312518D+01, 1.08877253D+01, 1.10203690D+01, PO - 7 1.11593310D+01, 1.12477209D+01, 1.13255969D+01, 1.13944758D+01, PO - 8 1.14733088D+01, 1.15549571D+01, 1.16726707D+01, 1.18323823D+01, PO - 9 1.20306952D+01, 1.22852511D+01, 1.25813155D+01, 1.28769183D+01, PO - A 1.33105870D+01, 1.37420847D+01, 1.40704855D+01, 1.43579098D+01, PO - B 1.49652359D+01, 1.55369317D+01, 1.61033086D+01, 1.64260243D+01, PO - C 1.67542989D+01, 1.69469280D+01, 1.70231146D+01, 1.70711589D+01, PO - D 11*0.0D+00/ PO - DATA TK_SO/ 40422 - 1 1.000000000000, 1.003275063022, 1.008200197720, 1.020924990914, SO - 2 1.053474781785, 1.137174866501, 1.237075168446, 1.349424902573, SO - 3 1.426749888726, 1.504675116888, 1.658424796237, 1.824224961564, SO - 4 1.988749973555, 2.108924839806, 2.235324741096, 2.344050053772, SO - 5 2.452675297841, 2.692550108121, 2.878949882152, 3.137099868472, SO - 6 3.373025324180, 3.525524724083, 3.705700072088, 3.821374978620, SO - 7 3.926050019013, 4.015800210289, 4.100200362366, 4.143150052905, SO - 8 4.184175247785, 4.269375321543, 4.309800362202, 4.351875077469, SO - 9 4.394700397033, 4.435650310485, 4.478049875988, 4.521400217545, SO - A 4.586049851325, 4.660750016806, 4.736024868864, 4.820024690563, SO - B 4.905799896632, 5.068100019805, 5.268875215324, 5.393025040278, SO - C 5.507824766410, 5.656375020073, 5.816950011097, 5.927249813512, SO - D 5.971674979936, 6.000000000000, 9*0.0D+00/ SO - DATA K_SO/ 40422 - 1 6.72389247D-05, 6.05122417D-02, 1.50619005D-01, 3.79137532D-01, SO - 2 9.36575674D-01, 2.20766478D+00, 3.46499123D+00, 4.60956054D+00, SO - 3 5.26477427D+00, 5.83626304D+00, 6.75786668D+00, 7.52893387D+00, SO - 4 8.14397058D+00, 8.53100225D+00, 8.89962003D+00, 9.19368548D+00, SO - 5 9.47049358D+00, 1.00225576D+01, 1.03847412D+01, 1.07806876D+01, SO - 6 1.10441957D+01, 1.11697735D+01, 1.12828764D+01, 1.13426006D+01, SO - 7 1.13887908D+01, 1.14179899D+01, 1.14341481D+01, 1.14408898D+01, SO - 8 1.14507801D+01, 1.15079131D+01, 1.15672175D+01, 1.16604586D+01, SO - 9 1.17926046D+01, 1.19541152D+01, 1.21529461D+01, 1.23807554D+01, SO - A 1.27441093D+01, 1.31659516D+01, 1.35683997D+01, 1.39783692D+01, SO - B 1.43527284D+01, 1.49527778D+01, 1.55450055D+01, 1.58526545D+01, SO - C 1.61089262D+01, 1.64110063D+01, 1.67109114D+01, 1.69055696D+01, SO - D 1.69819648D+01, 1.70301563D+01, 9*0.0D+00/ SO - DATA TK_ClO/ 40422 - 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, ClO - 2 1.052249800869, 1.134150212544, 1.231000043672, 1.340450170659, ClO - 3 1.418975049482, 1.499024969266, 1.576174837381, 1.660199839100, ClO - 4 1.736625174803, 1.818500158289, 1.970249801806, 2.141775050620, ClO - 5 2.393875215706, 2.548849946951, 2.706300200234, 2.917474551802, ClO - 6 3.159174973428, 3.432324916957, 3.545000067801, 3.655649864662, ClO - 7 3.793324728656, 3.912050294901, 4.005550011070, 4.097599867687, ClO - 8 4.138024919464, 4.176599928947, 4.216199958931, 4.252924664801, ClO - 9 4.293824812273, 4.336649766979, 4.378774859581, 4.419775015239, ClO - A 4.459900066851, 4.498225304224, 4.566899981850, 4.642374937590, ClO - B 4.717849793909, 4.799500080844, 4.883249841130, 5.035775023393, ClO - C 5.146975135969, 5.267474933613, 5.385075221754, 5.505724992884, ClO - D 5.701900221280, 5.857500074623, 5.945599821164, 6.000000000000, ClO - E 7*0.0D+00/ ClO - DATA K_ClO/ 40422 - 1 -4.80467445D-05, 5.92845032D-02, 1.47984243D-01, 3.72276282D-01, ClO - 2 9.20296072D-01, 2.17505827D+00, 3.41055641D+00, 4.54690270D+00, ClO - 3 5.22576164D+00, 5.82250522D+00, 6.32185473D+00, 6.79583548D+00, ClO - 4 7.17484608D+00, 7.53591951D+00, 8.10935239D+00, 8.64393705D+00, ClO - 5 9.26459730D+00, 9.57154579D+00, 9.84017890D+00, 1.01455317D+01, ClO - 6 1.04283984D+01, 1.06740366D+01, 1.07553952D+01, 1.08243905D+01, ClO - 7 1.08928098D+01, 1.09319908D+01, 1.09490441D+01, 1.09594335D+01, ClO - 8 1.09659357D+01, 1.09769124D+01, 1.09976963D+01, 1.10315604D+01, ClO - 9 1.10946688D+01, 1.12001442D+01, 1.13511204D+01, 1.15440921D+01, ClO - A 1.17712283D+01, 1.20143616D+01, 1.24824844D+01, 1.29975916D+01, ClO - B 1.34781213D+01, 1.39434673D+01, 1.43607934D+01, 1.49861666D+01, ClO - C 1.53567841D+01, 1.57000360D+01, 1.59924288D+01, 1.62609503D+01, ClO - D 1.66513277D+01, 1.69339874D+01, 1.70868249D+01, 1.71791827D+01, ClO - E 7*0.0D+00/ ClO - DATA TK_KO/ 40422 - 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019649969137, KO - 2 1.050175146983, 1.128775087043, 1.221374814150, 1.326899857840, KO - 3 1.400700108464, 1.476574929038, 1.551574931472, 1.631000135190, KO - 4 1.784599827991, 1.926374959408, 2.059325285098, 2.220575154147, KO - 5 2.352974877959, 2.541699678177, 2.690199627120, 2.861950058378, KO - 6 3.031124983017, 3.252724632247, 3.348525080870, 3.446575020666, KO - 7 3.542724579855, 3.634750160639, 3.679825259104, 3.718875014934, KO - 8 3.800800053087, 3.849850338247, 3.897100096082, 3.956450245974, KO - 9 4.003674819882, 4.058150015781, 4.113475037690, 4.181849993845, KO - A 4.246300186553, 4.295749939596, 4.352874916305, 4.393025038843, KO - B 4.436875114586, 4.504600023877, 4.572350185614, 4.627174642915, KO - C 4.684025219426, 4.748275287404, 4.813249878408, 4.947725196678, KO - D 5.129975122719, 5.369100023614, 5.580124965813, 5.770650331812, KO - E 5.909649915946, 5.964750098411, 6.000000000000, 4*0.0D+00/ KO - DATA K_KO/ 40422 - 1 4.75750096D-05, 5.59895962D-02, 1.37220533D-01, 3.45739016D-01, KO - 2 8.55235605D-01, 2.02739959D+00, 3.18668940D+00, 4.27116026D+00, KO - 3 4.90813091D+00, 5.47747265D+00, 5.96866905D+00, 6.42415981D+00, KO - 4 7.15767468D+00, 7.70779009D+00, 8.14150204D+00, 8.57338793D+00, KO - 5 8.85337750D+00, 9.15304994D+00, 9.32947615D+00, 9.49251218D+00, KO - 6 9.62610256D+00, 9.77677176D+00, 9.83658363D+00, 9.89650240D+00, KO - 7 9.95725986D+00, 1.00246146D+01, 1.00659129D+01, 1.01101464D+01, KO - 8 1.02469003D+01, 1.03692299D+01, 1.05183186D+01, 1.07393981D+01, KO - 9 1.09299589D+01, 1.11529863D+01, 1.13740943D+01, 1.16337986D+01, KO - A 1.18662664D+01, 1.20422914D+01, 1.22540395D+01, 1.24154725D+01, KO - B 1.26084973D+01, 1.29404037D+01, 1.32970294D+01, 1.35872846D+01, KO - C 1.38792587D+01, 1.41918958D+01, 1.44871214D+01, 1.50349682D+01, KO - D 1.56668655D+01, 1.63542119D+01, 1.68623822D+01, 1.72640606D+01, KO - E 1.75322494D+01, 1.76340446D+01, 1.76980166D+01, 4*0.0D+00/ KO - DATA TK_CaO/ 40422 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, CaO - 2 1.050600076092, 1.129700113224, 1.224149875250, 1.330999954829, CaO - 3 1.404125178115, 1.478124965865, 1.624349987912, 1.781624938192, CaO - 4 1.938725027482, 2.053224920885, 2.170774931041, 2.276049851216, CaO - 5 2.380275080349, 2.526049839555, 2.683375068147, 2.972424867632, CaO - 6 3.073225100491, 3.175750063980, 3.275549740188, 3.358949828469, CaO - 7 3.423524889431, 3.488574994351, 3.575074816915, 3.662525377273, CaO - 8 3.782600250602, 3.835849904129, 3.888099934403, 3.931949973441, CaO - 9 3.970600168369, 4.034649918555, 4.081550256831, 4.127849660671, CaO - A 4.177074849944, 4.221924935021, 4.266300130741, 4.358074966029, CaO - B 4.393600161804, 4.432524886140, 4.467349769161, 4.500424938256, CaO - C 4.573225094847, 4.630500041967, 4.689849617333, 4.757599723201, CaO - D 4.826475105612, 4.963424818386, 5.169124880020, 5.297374685700, CaO - E 5.419950062831, 5.599325249520, 5.793974857101, 5.917149594488, CaO - F 5.967749793933, 6.000000000000, 1*0.0D+00/ CaO - DATA K_CaO/ 40422 - 1 1.04525359D-05, 5.53726964D-02, 1.35990068D-01, 3.41960371D-01, CaO - 2 8.46453554D-01, 2.00341226D+00, 3.16094011D+00, 4.23321901D+00, CaO - 3 4.84959331D+00, 5.39353757D+00, 6.28003203D+00, 7.02664924D+00, CaO - 4 7.62799226D+00, 8.00410691D+00, 8.35029445D+00, 8.63210826D+00, CaO - 5 8.88745928D+00, 9.20643183D+00, 9.50136971D+00, 9.92177980D+00, CaO - 6 1.00373334D+01, 1.01402860D+01, 1.02230352D+01, 1.02716112D+01, CaO - 7 1.02907346D+01, 1.02913051D+01, 1.02682647D+01, 1.02383548D+01, CaO - 8 1.02495239D+01, 1.02967029D+01, 1.03796782D+01, 1.04805940D+01, CaO - 9 1.05921903D+01, 1.08132568D+01, 1.09921129D+01, 1.11736188D+01, CaO - A 1.13661601D+01, 1.15391016D+01, 1.17087412D+01, 1.20721828D+01, CaO - B 1.22260909D+01, 1.24076545D+01, 1.25818617D+01, 1.27560547D+01, CaO - C 1.31559306D+01, 1.34706195D+01, 1.37844791D+01, 1.41203290D+01, CaO - D 1.44346918D+01, 1.49827377D+01, 1.56499090D+01, 1.59963060D+01, CaO - E 1.62914657D+01, 1.66770772D+01, 1.70521565D+01, 1.72734473D+01, CaO - F 1.73616339D+01, 1.74171337D+01, 1*0.0D+00/ CaO - DATA TK_ScO/ 40422 - 1 1.000000000000, 1.003400066234, 1.008675201867, 1.022200013501, ScO - 2 1.056724872297, 1.145700000772, 1.251575049025, 1.370249888353, ScO - 3 1.463200114928, 1.557074873254, 1.645349992055, 1.734525127089, ScO - 4 1.818875166840, 1.902425130537, 1.979449992733, 2.057224941263, ScO - 5 2.191674948422, 2.323325103499, 2.604474632073, 2.801549928088, ScO - 6 3.018625160486, 3.207025347673, 3.365324818990, 3.501899668569, ScO - 7 3.646650161406, 3.722349864201, 3.799675119125, 3.897225074148, ScO - 8 4.022575045412, 4.117700256616, 4.204674980168, 4.279274861110, ScO - 9 4.358599880551, 4.421774771800, 4.461599779661, 4.500025005960, ScO - A 4.548874965586, 4.604424631003, 4.680675192041, 4.756199918689, ScO - B 4.849000161069, 4.944799740981, 5.113025102514, 5.304775262457, ScO - C 5.491450080787, 5.646550187352, 5.827850270667, 5.931050128548, ScO - D 5.973149977475, 6.000000000000, 9*0.0D+00/ ScO - DATA K_ScO/ 40422 - 1 8.76196546D-05, 6.28119424D-02, 1.59231276D-01, 4.01595101D-01, ScO - 2 9.89889474D-01, 2.32452766D+00, 3.62627481D+00, 4.79420735D+00, ScO - 3 5.54078703D+00, 6.17696506D+00, 6.68920814D+00, 7.14060957D+00, ScO - 4 7.52087465D+00, 7.86399528D+00, 8.15787613D+00, 8.43727474D+00, ScO - 5 8.88585143D+00, 9.28626002D+00, 1.00124760D+01, 1.04138144D+01, ScO - 6 1.07598725D+01, 1.09930407D+01, 1.11527566D+01, 1.12756887D+01, ScO - 7 1.14148155D+01, 1.15023276D+01, 1.16058356D+01, 1.17542714D+01, ScO - 8 1.19646518D+01, 1.21329822D+01, 1.22920694D+01, 1.24392027D+01, ScO - 9 1.26280439D+01, 1.28234831D+01, 1.29718525D+01, 1.31316017D+01, ScO - A 1.33515284D+01, 1.36126644D+01, 1.39695948D+01, 1.43061023D+01, ScO - B 1.46872757D+01, 1.50424652D+01, 1.55826958D+01, 1.60955288D+01, ScO - C 1.65191518D+01, 1.68318454D+01, 1.71667856D+01, 1.73470259D+01, ScO - D 1.74188914D+01, 1.74642873D+01, 9*0.0D+00/ ScO - DATA TK_TiO/ 40422 - 1 1.000000000000, 1.003275063022, 1.008200197720, 1.020924990914, TiO - 2 1.053499782365, 1.136824925737, 1.235525131770, 1.351874958946, TiO - 3 1.484500130156, 1.639299850977, 1.798575153889, 1.953724883041, TiO - 4 2.053625006058, 2.156725121680, 2.259200059782, 2.356499861152, TiO - 5 2.609099802089, 2.777450132079, 2.955700074342, 3.117625269184, TiO - 6 3.250574906405, 3.422799734110, 3.550775068830, 3.644025241838, TiO - 7 3.735774816918, 3.928149924424, 4.061150225794, 4.116575100761, TiO - 8 4.173099784416, 4.223750107013, 4.272475055381, 4.352050050148, TiO - 9 4.385525133258, 4.420824926410, 4.461649771209, 4.500050001728, TiO - A 4.551100013392, 4.608224967594, 4.684225263466, 4.761000053586, TiO - B 4.844550169137, 4.928875071732, 5.120525004293, 5.297799726051, TiO - C 5.479749571726, 5.640750222372, 5.827825274564, 5.931025132616, TiO - D 5.973149977475, 6.000000000000, 9*0.0D+00/ TiO - DATA K_TiO/ 40422 - 1 3.18791576D-05, 6.12421516D-02, 1.52489182D-01, 3.83896507D-01, TiO - 2 9.48779757D-01, 2.23039118D+00, 3.49011515D+00, 4.68797429D+00, TiO - 3 5.76080398D+00, 6.71965406D+00, 7.47378100D+00, 8.06307062D+00, TiO - 4 8.39516508D+00, 8.71230730D+00, 9.00806991D+00, 9.27326751D+00, TiO - 5 9.88641494D+00, 1.02257514D+01, 1.05227376D+01, 1.07437351D+01, TiO - 6 1.08994853D+01, 1.10875620D+01, 1.12355853D+01, 1.13561090D+01, TiO - 7 1.14882776D+01, 1.18067404D+01, 1.20484192D+01, 1.21506171D+01, TiO - 8 1.22547977D+01, 1.23492125D+01, 1.24441618D+01, 1.26238561D+01, TiO - 9 1.27156966D+01, 1.28265630D+01, 1.29736095D+01, 1.31284580D+01, TiO - A 1.33519624D+01, 1.36132585D+01, 1.39587619D+01, 1.42904648D+01, TiO - B 1.46247194D+01, 1.49332451D+01, 1.55393361D+01, 1.60063916D+01, TiO - C 1.64182821D+01, 1.67424461D+01, 1.70868127D+01, 1.72663351D+01, TiO - D 1.73379862D+01, 1.73832280D+01, 9*0.0D+00/ TiO - DATA TK_VO/ 40422 - 1 1.000000000000, 1.003500068803, 1.008950204268, 1.022850030735, VO - 2 1.058374916452, 1.150025097841, 1.258925189980, 1.380525115998, VO - 3 1.475424903357, 1.572575197676, 1.660899864290, 1.747749954526, VO - 4 1.840150151337, 1.930449835661, 2.015700223989, 2.102275001917, VO - 5 2.234974679934, 2.359899663018, 2.613325055264, 2.771025303424, VO - 6 2.970000270844, 3.143350101545, 3.297499660375, 3.490399846608, VO - 7 3.634750160639, 3.821474999976, 3.958750260095, 4.060600310650, VO - 8 4.159199981455, 4.209125188163, 4.260650107423, 4.353099878152, VO - 9 4.389025141911, 4.428575002101, 4.491750142602, 4.549375070889, VO - A 4.604499618260, 4.674975201448, 4.754124934384, 4.838174763648, VO - B 4.922949750782, 5.112150114863, 5.304725251504, 5.495725026663, VO - C 5.648749816064, 5.826925206699, 5.930950144821, 6.000000000000, VO - D 11*0.0D+00/ VO - DATA K_VO/ 40422 - 1 6.54564387D-05, 6.26040767D-02, 1.59064179D-01, 4.00127125D-01, VO - 2 9.85224808D-01, 2.30970877D+00, 3.59355061D+00, 4.73627760D+00, VO - 3 5.46269756D+00, 6.08999561D+00, 6.58052051D+00, 7.00618070D+00, VO - 4 7.41300563D+00, 7.77722674D+00, 8.09917266D+00, 8.40988284D+00, VO - 5 8.86159979D+00, 9.26285957D+00, 9.99332185D+00, 1.03780595D+01, VO - 6 1.07892282D+01, 1.10944885D+01, 1.13318020D+01, 1.15888693D+01, VO - 7 1.17611894D+01, 1.19875523D+01, 1.21786319D+01, 1.23363078D+01, VO - 8 1.24970396D+01, 1.25813011D+01, 1.26729978D+01, 1.28692522D+01, VO - 9 1.29656159D+01, 1.30894369D+01, 1.33258106D+01, 1.35723641D+01, VO - A 1.38207649D+01, 1.41375977D+01, 1.44768262D+01, 1.48099449D+01, VO - B 1.51166496D+01, 1.57073810D+01, 1.62045997D+01, 1.66253048D+01, VO - C 1.69266578D+01, 1.72505340D+01, 1.74300925D+01, 1.75463625D+01, VO - D 11*0.0D+00/ VO - DATA TK_CrO/ 40422 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, CrO - 2 1.050575080262, 1.129675112516, 1.224199876752, 1.331074956322, CrO - 3 1.402475143844, 1.474849891048, 1.615274796349, 1.766199897142, CrO - 4 1.918925045081, 2.047699689456, 2.182499886938, 2.310275382841, CrO - 5 2.429350154681, 2.705925123405, 2.853249823364, 3.005150085385, CrO - 6 3.117525285940, 3.224450274809, 3.402925093227, 3.531550065061, CrO - 7 3.623200307239, 3.706700276977, 3.805550202132, 3.878774852105, CrO - 8 3.938049925131, 3.995149916736, 4.074749837124, 4.165524876662, CrO - 9 4.218424922685, 4.271225254261, 4.338899910028, 4.404449821495, CrO - A 4.446975106199, 4.485774830574, 4.543749811773, 4.592849818334, CrO - B 4.652575156321, 4.710999880844, 4.781475041192, 4.852524955801, CrO - C 5.004349967038, 5.196775080746, 5.320774865842, 5.438299866181, CrO - D 5.611975074365, 5.803474978461, 5.920999915439, 5.969275114709, CrO - E 6.000000000000, 6*0.0D+00/ CrO - DATA K_CrO/ 40422 - 1 -3.22929855D-05, 5.50632345D-02, 1.35292601D-01, 3.40273664D-01, CrO - 2 8.41962585D-01, 1.99353477D+00, 3.14664172D+00, 4.21428900D+00, CrO - 3 4.81441683D+00, 5.34658700D+00, 6.20339847D+00, 6.93046905D+00, CrO - 4 7.52609400D+00, 7.95366047D+00, 8.34914229D+00, 8.68556333D+00, CrO - 5 8.96993617D+00, 9.52665408D+00, 9.76455371D+00, 9.97084532D+00, CrO - 6 1.01014522D+01, 1.02120976D+01, 1.03839557D+01, 1.05174906D+01, CrO - 7 1.06257431D+01, 1.07373047D+01, 1.08928583D+01, 1.10320056D+01, CrO - 8 1.11628731D+01, 1.13043186D+01, 1.15223858D+01, 1.17906165D+01, CrO - 9 1.19533473D+01, 1.21218899D+01, 1.23557719D+01, 1.26173489D+01, CrO - A 1.28114528D+01, 1.30045903D+01, 1.33131072D+01, 1.35820381D+01, CrO - B 1.39051543D+01, 1.42079362D+01, 1.45493642D+01, 1.48653721D+01, CrO - C 1.54523424D+01, 1.60571446D+01, 1.63862242D+01, 1.66659625D+01, CrO - D 1.70369343D+01, 1.74047820D+01, 1.76156838D+01, 1.76998333D+01, CrO - E 1.77527435D+01, 6*0.0D+00/ CrO - DATA TK_MnO/ 40422 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019724970292, MnO - 2 1.050425105283, 1.129200099072, 1.223174845946, 1.329799929532, MnO - 3 1.403700169282, 1.476599929596, 1.610400147334, 1.774725087413, MnO - 4 1.919450060017, 2.023599843908, 2.132874775569, 2.233649902416, MnO - 5 2.334125182113, 2.538900148588, 2.700399894314, 2.889600265232, MnO - 6 3.077825301431, 3.328900113494, 3.410850014519, 3.496875281942, MnO - 7 3.584975048578, 3.669800019093, 3.790099961011, 3.845100253467, MnO - 8 3.902575133052, 3.964325013249, 4.020325418707, 4.105049558994, MnO - 9 4.184875399314, 4.240399878022, 4.287725333302, 4.351550128209, MnO - A 4.401224882452, 4.443424947071, 4.483599902366, 4.540524885996, MnO - B 4.603824732951, 4.653549985148, 4.705925121265, 4.773724820637, MnO - C 4.842449744496, 4.993725087596, 5.191199840615, 5.314499657260, MnO - D 5.434475323374, 5.647425038330, 5.809550336930, 5.928725030555, MnO - E 5.972074911334, 6.000000000000, 5*0.0D+00/ MnO - DATA K_MnO/ 40422 - 1 -2.28676108D-05, 5.52093665D-02, 1.36282716D-01, 3.42565461D-01, MnO - 2 8.48353128D-01, 2.00769343D+00, 3.16730414D+00, 4.24519000D+00, MnO - 3 4.87221314D+00, 5.41163268D+00, 6.23697959D+00, 7.03306944D+00, MnO - 4 7.59787980D+00, 7.94973163D+00, 8.28244934D+00, 8.56259062D+00, MnO - 5 8.81995953D+00, 9.28221330D+00, 9.58878763D+00, 9.88552803D+00, MnO - 6 1.01225669D+01, 1.03696088D+01, 1.04373677D+01, 1.05038026D+01, MnO - 7 1.05699251D+01, 1.06381081D+01, 1.07654795D+01, 1.08462802D+01, MnO - 8 1.09513917D+01, 1.10897807D+01, 1.12371100D+01, 1.14920161D+01, MnO - 9 1.17556751D+01, 1.19480241D+01, 1.21188856D+01, 1.23672361D+01, MnO - A 1.25833818D+01, 1.27867246D+01, 1.29963481D+01, 1.33120540D+01, MnO - B 1.36715696D+01, 1.39486656D+01, 1.42287699D+01, 1.45686307D+01, MnO - C 1.48853138D+01, 1.54904166D+01, 1.61273803D+01, 1.64607013D+01, MnO - D 1.67504494D+01, 1.72043497D+01, 1.75140242D+01, 1.77281187D+01, MnO - E 1.78037834D+01, 1.78519857D+01, 5*0.0D+00/ MnO - DATA TK_FeO/ 40422 - 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020074975856, FeO - 2 1.051324955161, 1.131525150993, 1.227899954204, 1.336700074900, FeO - 3 1.409249829071, 1.481875069175, 1.622599936272, 1.776150117749, FeO - 4 1.930049826220, 2.064999592864, 2.215250113188, 2.337499629623, FeO - 5 2.458800238503, 2.584250168693, 2.794549968538, 2.941524908528, FeO - 6 3.107625064084, 3.205224972775, 3.302324799749, 3.528749945511, FeO - 7 3.701875201837, 3.829774963730, 3.959925059537, 4.063649811150, FeO - 8 4.133975019992, 4.197575221985, 4.241175042971, 4.282975198240, FeO - 9 4.345550180432, 4.400399699415, 4.442400080380, 4.481974977557, FeO - A 4.537075293443, 4.602699924104, 4.659824891764, 4.719325113101, FeO - B 4.790574871616, 4.862725164086, 5.017824982684, 5.123500255997, FeO - C 5.237325148576, 5.366725131697, 5.498625233888, 5.641275130617, FeO - D 5.809050228514, 5.924400058561, 5.970575168592, 6.000000000000, FeO - E 7*0.0D+00/ FeO - DATA K_FeO/ 40422 - 1 1.03126664D-04, 5.62908003D-02, 1.38773404D-01, 3.49108486D-01, FeO - 2 8.63979801D-01, 2.04203810D+00, 3.22457854D+00, 4.31362633D+00, FeO - 3 4.92280981D+00, 5.45562861D+00, 6.31213660D+00, 7.04887493D+00, FeO - 4 7.64613948D+00, 8.09245677D+00, 8.53373510D+00, 8.86426631D+00, FeO - 5 9.17456874D+00, 9.47870160D+00, 9.94082893D+00, 1.02187623D+01, FeO - 6 1.04834373D+01, 1.06151771D+01, 1.07309982D+01, 1.09645009D+01, FeO - 7 1.11441358D+01, 1.13057355D+01, 1.15199986D+01, 1.17380366D+01, FeO - 8 1.19099568D+01, 1.20796686D+01, 1.22033021D+01, 1.23285700D+01, FeO - 9 1.25346803D+01, 1.27430199D+01, 1.29243530D+01, 1.31118417D+01, FeO - A 1.33923417D+01, 1.37379722D+01, 1.40339633D+01, 1.43281755D+01, FeO - B 1.46561447D+01, 1.49599291D+01, 1.55246717D+01, 1.58517027D+01, FeO - C 1.61630840D+01, 1.64770797D+01, 1.67642570D+01, 1.70476889D+01, FeO - D 1.73557175D+01, 1.75562758D+01, 1.76346109D+01, 1.76840325D+01, FeO - E 7*0.0D+00/ FeO - DATA TK_NiO/ 40422 - 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021550001986, NiO - 2 1.055049818759, 1.141199898656, 1.244849875204, 1.360900152895, NiO - 3 1.443025129018, 1.525850118500, 1.605300027865, 1.689625058374, NiO - 4 1.846774840064, 2.003299755280, 2.117575277863, 2.230149580211, NiO - 5 2.383950004652, 2.545899920294, 2.742175242886, 2.883924995149, NiO - 6 3.066924997475, 3.270275414922, 3.423974985836, 3.584875065627, NiO - 7 3.688874782085, 3.774724663282, 3.864899801256, 3.938974772132, NiO - 8 4.005425031312, 4.109024814613, 4.187000093496, 4.256074952126, NiO - 9 4.348750113659, 4.398474865720, 4.440699718885, 4.482450078949, NiO - A 4.540724849492, 4.607925019210, 4.668149681535, 4.730874723728, NiO - B 4.808925184884, 4.887249847757, 5.069974695235, 5.260400173624, NiO - C 5.383274862985, 5.498425264866, 5.660624985802, 5.813849777096, NiO - D 5.926124999240, 5.971375031388, 6.000000000000, 8*0.0D+00/ NiO - DATA K_NiO/ 40422 - 1 2.75411358D-05, 6.65540111D-02, 1.67675889D-01, 4.22926318D-01, NiO - 2 1.04312525D+00, 2.45122602D+00, 3.84424323D+00, 5.09491443D+00, NiO - 3 5.82370960D+00, 6.45330626D+00, 6.97518768D+00, 7.45722743D+00, NiO - 4 8.20608740D+00, 8.81962785D+00, 9.21288948D+00, 9.56622630D+00, NiO - 5 9.99981359D+00, 1.03968089D+01, 1.08041269D+01, 1.10580824D+01, NiO - 6 1.13479053D+01, 1.16275385D+01, 1.18110602D+01, 1.19766081D+01, NiO - 7 1.20677631D+01, 1.21341506D+01, 1.21993175D+01, 1.22557354D+01, NiO - 8 1.23155028D+01, 1.24416891D+01, 1.25726767D+01, 1.27185188D+01, NiO - 9 1.29704762D+01, 1.31426597D+01, 1.33131591D+01, 1.35023003D+01, NiO - A 1.37909167D+01, 1.41381553D+01, 1.44447874D+01, 1.47490141D+01, NiO - B 1.50997301D+01, 1.54195830D+01, 1.60551944D+01, 1.65911871D+01, NiO - C 1.68885772D+01, 1.71421509D+01, 1.74686865D+01, 1.77533017D+01, NiO - D 1.79512501D+01, 1.80290372D+01, 1.80777336D+01, 8*0.0D+00/ NiO - DATA TK_CuO/ 40422 - 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019649969137, CuO - 2 1.050225138643, 1.128850089166, 1.221824818753, 1.327699873002, CuO - 3 1.401800130390, 1.477699954869, 1.628025076895, 1.775450102022, CuO - 4 1.921950122405, 2.059950417985, 2.198475051059, 2.553600010081, CuO - 5 2.919374943695, 3.194374804573, 3.372225350943, 3.564074723965, CuO - 6 3.630824983321, 3.702825280622, 3.791074794844, 3.877974677688, CuO - 7 3.963674867263, 4.043899832126, 4.096375028204, 4.144900433330, CuO - 8 4.224850343076, 4.277350129256, 4.365649902864, 4.414725013972, CuO - 9 4.462899713586, 4.538125285975, 4.586899717412, 4.644750390938, CuO - A 4.705249980720, 4.779599800135, 4.854974546942, 5.018650168508, CuO - B 5.116950181148, 5.225825244788, 5.356674891008, 5.481999959403, CuO - C 5.639125159297, 5.806725020971, 5.923299826816, 5.970125245770, CuO - D 6.000000000000, 10*0.0D+00/ CuO - DATA K_CuO/ 40422 - 1 -4.63628251D-05, 5.32215039D-02, 1.30572392D-01, 3.29147244D-01, CuO - 2 8.15222791D-01, 1.93260924D+00, 3.04259397D+00, 4.08095690D+00, CuO - 3 4.69187824D+00, 5.23654990D+00, 6.12303097D+00, 6.80769008D+00, CuO - 4 7.36198744D+00, 7.80056698D+00, 8.17602248D+00, 8.90129769D+00, CuO - 5 9.38126967D+00, 9.62637583D+00, 9.75038426D+00, 9.87293877D+00, CuO - 6 9.91928208D+00, 9.97403764D+00, 1.00485387D+01, 1.01304881D+01, CuO - 7 1.02254906D+01, 1.03422819D+01, 1.04437358D+01, 1.05605167D+01, CuO - 8 1.08035735D+01, 1.09950751D+01, 1.13741918D+01, 1.16207908D+01, CuO - 9 1.18890149D+01, 1.23456927D+01, 1.26512432D+01, 1.30081011D+01, CuO - A 1.33646352D+01, 1.37716750D+01, 1.41469861D+01, 1.48423389D+01, CuO - B 1.51933469D+01, 1.55358069D+01, 1.58962865D+01, 1.62013795D+01, CuO - C 1.65431211D+01, 1.68721466D+01, 1.70856889D+01, 1.71687457D+01, CuO - D 1.72210375D+01, 10*0.0D+00/ CuO - DATA TK_GaO/ 40422 - 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, GaO - 2 1.051149984351, 1.131100142834, 1.227024934588, 1.335550058079, GaO - 3 1.409599839033, 1.483850116274, 1.628650087740, 1.779850215302, GaO - 4 1.932049873423, 2.062425000898, 2.192400103767, 2.375199973723, GaO - 5 2.527500137634, 2.622225355852, 2.709650110665, 2.918874838120, GaO - 6 3.075174848641, 3.231274803420, 3.467049792113, 3.678650002960, GaO - 7 3.763374984532, 3.853574778879, 3.924775141418, 3.984699698419, GaO - 8 4.037150308090, 4.079724980223, 4.120074887284, 4.181750010560, GaO - 9 4.246350197261, 4.297349664762, 4.365924964096, 4.422374674151, GaO - A 4.459300167257, 4.495274941392, 4.538900160257, 4.589325002848, GaO - B 4.653425007093, 4.718499934570, 4.780549849331, 4.838349803111, GaO - C 5.012074880478, 5.168874828493, 5.337574646676, 5.686650148799, GaO - D 5.884075028790, 5.954300045749, 6.000000000000, 8*0.0D+00/ GaO - DATA K_GaO/ 40422 - 1 -1.94709335D-05, 5.58261895D-02, 1.38459200D-01, 3.48749177D-01, GaO - 2 8.62570506D-01, 2.03963736D+00, 3.22004018D+00, 4.31008219D+00, GaO - 3 4.93321830D+00, 5.47754126D+00, 6.35404103D+00, 7.07484623D+00, GaO - 4 7.66361130D+00, 8.09353077D+00, 8.47318968D+00, 8.94606761D+00, GaO - 5 9.30134193D+00, 9.50979772D+00, 9.69439944D+00, 1.00982577D+01, GaO - 6 1.03555276D+01, 1.05715632D+01, 1.08285626D+01, 1.10010299D+01, GaO - 7 1.10580552D+01, 1.11167668D+01, 1.11710951D+01, 1.12341408D+01, GaO - 8 1.13122853D+01, 1.13960023D+01, 1.14927406D+01, 1.16684919D+01, GaO - 9 1.18779341D+01, 1.20567091D+01, 1.23198965D+01, 1.25649801D+01, GaO - A 1.27412139D+01, 1.29233348D+01, 1.31532446D+01, 1.34229329D+01, GaO - B 1.37587566D+01, 1.40816525D+01, 1.43688713D+01, 1.46182946D+01, GaO - C 1.52773408D+01, 1.57814311D+01, 1.62518007D+01, 1.70492032D+01, GaO - D 1.74274058D+01, 1.75536370D+01, 1.76339583D+01, 8*0.0D+00/ GaO - DATA TK_GeO/ 40422 - 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, GeO - 2 1.051949850910, 1.133150186585, 1.230975042970, 1.341050179254, GeO - 3 1.414899948077, 1.489724828419, 1.635900091130, 1.792650031889, GeO - 4 1.940700063886, 2.227449951548, 2.331725301778, 2.441124818589, GeO - 5 2.535249905930, 2.628574811467, 2.791574704244, 2.947525220080, GeO - 6 3.128349761543, 3.323899986250, 3.472449841861, 3.617850230537, GeO - 7 3.733174972990, 3.831250194112, 3.900649756323, 3.972849919983, GeO - 8 4.033525109479, 4.088824909849, 4.131699840616, 4.172099724225, GeO - 9 4.285649980955, 4.366925186758, 4.430425236180, 4.495449979376, GeO - A 4.545150072708, 4.596225052349, 4.657775212572, 4.719700194252, GeO - B 4.797724701481, 4.876074819983, 5.047149713587, 5.246250146978, GeO - C 5.373275299324, 5.492575297323, 5.655999939073, 5.810850285277, GeO - D 5.924975179701, 5.970925108565, 6.000000000000, 8*0.0D+00/ GeO - DATA K_GeO/ 40422 - 1 7.25266627D-05, 5.72367251D-02, 1.41816026D-01, 3.56664706D-01, GeO - 2 8.82111799D-01, 2.08308043D+00, 3.28846767D+00, 4.39176531D+00, GeO - 3 5.01113275D+00, 5.55771830D+00, 6.43821149D+00, 7.17868709D+00, GeO - 4 7.74665929D+00, 8.63562460D+00, 8.92449421D+00, 9.22221540D+00, GeO - 5 9.47648301D+00, 9.72572951D+00, 1.01449163D+01, 1.05110929D+01, GeO - 6 1.08756679D+01, 1.11949803D+01, 1.13954028D+01, 1.15659282D+01, GeO - 7 1.16842368D+01, 1.17662956D+01, 1.18073506D+01, 1.18325269D+01, GeO - 8 1.18467870D+01, 1.18686347D+01, 1.19020595D+01, 1.19524191D+01, GeO - 9 1.21956447D+01, 1.24518088D+01, 1.27037480D+01, 1.30081640D+01, GeO - A 1.32622621D+01, 1.35303572D+01, 1.38492355D+01, 1.41555731D+01, GeO - B 1.45138716D+01, 1.48411296D+01, 1.54538963D+01, 1.60304070D+01, GeO - C 1.63432929D+01, 1.66089745D+01, 1.69401789D+01, 1.72288736D+01, GeO - D 1.74304383D+01, 1.75094989D+01, 1.75589890D+01, 8*0.0D+00/ GeO - DATA TK_AsO/ 40422 - 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021800006415, AsO - 2 1.055724840334, 1.142999934875, 1.247324927563, 1.364074930224, AsO - 3 1.444675171442, 1.525875119088, 1.602649958288, 1.684524919748, AsO - 4 1.847724857216, 2.018925234113, 2.193924889577, 2.351975049095, AsO - 5 2.472649898998, 2.596624999588, 2.753174730986, 2.886399996794, AsO - 6 3.084275168639, 3.248700225447, 3.410800003653, 3.541699667840, AsO - 7 3.647649992352, 3.717124793120, 3.787900327050, 3.932999988249, AsO - 8 4.009475124577, 4.094400125338, 4.173274822238, 4.254099932435, AsO - 9 4.305750176967, 4.355324621449, 4.400474716054, 4.445849865637, AsO - A 4.490924963905, 4.536175094562, 4.607100002888, 4.690399677271, AsO - B 4.774774642934, 4.855399629374, 4.936550156068, 5.101550110298, AsO - C 5.302599786011, 5.500774884765, 5.650999819655, 5.825950005716, AsO - D 5.930950144821, 5.973099966781, 6.000000000000, 8*0.0D+00/ AsO - DATA K_AsO/ 40422 - 1 2.05017059D-05, 6.21866442D-02, 1.57350296D-01, 3.96758969D-01, AsO - 2 9.79035750D-01, 2.30066971D+00, 3.59958066D+00, 4.76652222D+00, AsO - 3 5.43217125D+00, 6.00968599D+00, 6.48445031D+00, 6.92778265D+00, AsO - 4 7.66272923D+00, 8.28457676D+00, 8.81712125D+00, 9.23366570D+00, AsO - 5 9.51590718D+00, 9.77224926D+00, 1.00427263D+01, 1.02262153D+01, AsO - 6 1.04334572D+01, 1.05645584D+01, 1.06732984D+01, 1.07581656D+01, AsO - 7 1.08340300D+01, 1.08900901D+01, 1.09523439D+01, 1.10836101D+01, AsO - 8 1.11427236D+01, 1.11937482D+01, 1.12358295D+01, 1.12985891D+01, AsO - 9 1.13659545D+01, 1.14624508D+01, 1.15842439D+01, 1.17415847D+01, AsO - A 1.19292837D+01, 1.21410967D+01, 1.24967155D+01, 1.29154259D+01, AsO - B 1.33150826D+01, 1.36652398D+01, 1.39856897D+01, 1.45490551D+01, AsO - C 1.51101606D+01, 1.55699678D+01, 1.58771494D+01, 1.62047519D+01, AsO - D 1.63902678D+01, 1.64629329D+01, 1.65088373D+01, 8*0.0D+00/ AsO - DATA TK_SeO/ 40422 - 1 1.000000000000, 1.003200061096, 1.008000195974, 1.020424982056, SeO - 2 1.052199809209, 1.133875205406, 1.231000043672, 1.341325183193, SeO - 3 1.415624963749, 1.490624793095, 1.632950184032, 1.788049914782, SeO - 4 1.952249844297, 2.093249899431, 2.245499985415, 2.388349988442, SeO - 5 2.525274680236, 2.745725043650, 2.889175175470, 3.025499731572, SeO - 6 3.152650137798, 3.314974587663, 3.431500050466, 3.668524763217, SeO - 7 3.893250092716, 3.977524967583, 4.063474842553, 4.146100268659, SeO - 8 4.225600275550, 4.276224887627, 4.327700303544, 4.377299618318, SeO - 9 4.425725062353, 4.476000207968, 4.531450050648, 4.583425288670, SeO - A 4.659574930887, 4.740849951642, 4.815599714817, 4.888975124616, SeO - B 5.063999745356, 5.261574971082, 5.493700099475, 5.646125259735, SeO - C 5.817975049020, 5.927399788748, 5.971749967073, 6.000000000000, SeO - D 11*0.0D+00/ SeO - DATA K_SeO/ 40422 - 1 3.33692606D-06, 5.87300880D-02, 1.46072144D-01, 3.68090352D-01, SeO - 2 9.10162304D-01, 2.14931313D+00, 3.37647185D+00, 4.51000393D+00, SeO - 3 5.14777922D+00, 5.70765255D+00, 6.58407632D+00, 7.32877324D+00, SeO - 4 7.94720933D+00, 8.37971368D+00, 8.77553639D+00, 9.09865783D+00, SeO - 5 9.37365360D+00, 9.75261962D+00, 9.96215141D+00, 1.01409384D+01, SeO - 6 1.02939582D+01, 1.04710455D+01, 1.05843128D+01, 1.07775379D+01, SeO - 7 1.09094338D+01, 1.09424982D+01, 1.09693764D+01, 1.10010108D+01, SeO - 8 1.10626145D+01, 1.11344337D+01, 1.12451543D+01, 1.13946971D+01, SeO - 9 1.15835582D+01, 1.18201577D+01, 1.21153618D+01, 1.24079356D+01, SeO - A 1.28358797D+01, 1.32671664D+01, 1.36307777D+01, 1.39557558D+01, SeO - B 1.46170115D+01, 1.52134992D+01, 1.57787855D+01, 1.60981231D+01, SeO - C 1.64260457D+01, 1.66222158D+01, 1.66995668D+01, 1.67482761D+01, SeO - D 11*0.0D+00/ SeO - DATA TK_BrO/ 40422 - 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, BrO - 2 1.051149984351, 1.131200144754, 1.225699912478, 1.332949996459, BrO - 3 1.406774900203, 1.481150047986, 1.626225036832, 1.779450203860, BrO - 4 1.944400150867, 2.107775013028, 2.269450339558, 2.499924994313, BrO - 5 2.595750147192, 2.709525130167, 2.861474957079, 3.057849958124, BrO - 6 3.191624917663, 3.342724787512, 3.492875255185, 3.627924665914, BrO - 7 3.746250146932, 3.864549859042, 3.964300007634, 4.056600033923, BrO - 8 4.135500152420, 4.212249662766, 4.259250062171, 4.307374903160, BrO - 9 4.356174792699, 4.403325019859, 4.452200276237, 4.511150036372, BrO - A 4.564549666045, 4.602474962526, 4.641800034508, 4.723475064290, BrO - B 4.798774925893, 4.872250385175, 5.047174709416, 5.147650022676, BrO - C 5.253774848789, 5.377599614551, 5.490649905759, 5.643825199972, BrO - D 5.814099736632, 5.925925032259, 5.971150069976, 6.000000000000, BrO - E 7*0.0D+00/ BrO - DATA K_BrO/ 40422 - 1 -4.94384444D-05, 5.59126248D-02, 1.38717795D-01, 3.49445452D-01, BrO - 2 8.64333231D-01, 2.04517939D+00, 3.21178101D+00, 4.29523928D+00, BrO - 3 4.92086755D+00, 5.46988314D+00, 6.35347146D+00, 7.08671629D+00, BrO - 4 7.72130347D+00, 8.24575536D+00, 8.69333090D+00, 9.22533277D+00, BrO - 5 9.40700073D+00, 9.59061708D+00, 9.78543982D+00, 9.97306033D+00, BrO - 6 1.00766268D+01, 1.01832647D+01, 1.02840616D+01, 1.03700146D+01, BrO - 7 1.04396671D+01, 1.05032321D+01, 1.05534053D+01, 1.06007327D+01, BrO - 8 1.06507789D+01, 1.07306648D+01, 1.08130947D+01, 1.09393241D+01, BrO - 9 1.11201225D+01, 1.13469241D+01, 1.16294301D+01, 1.20152971D+01, BrO - A 1.23850535D+01, 1.26485813D+01, 1.29167018D+01, 1.34434528D+01, BrO - B 1.38846814D+01, 1.42730516D+01, 1.50491023D+01, 1.54172376D+01, BrO - C 1.57584317D+01, 1.61076244D+01, 1.63907331D+01, 1.67337996D+01, BrO - D 1.70758742D+01, 1.72844944D+01, 1.73660820D+01, 1.74174049D+01, BrO - E 7*0.0D+00/ BrO - DATA TK_RbO/ 40422 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019849972217, RbO - 2 1.050725055242, 1.130175125075, 1.224074872996, 1.330524945370, RbO - 3 1.404975195781, 1.480850039218, 1.630525123778, 1.784699829958, RbO - 4 1.865624799522, 1.943350137699, 2.053775037998, 2.162050297909, RbO - 5 2.308250051538, 2.460349970403, 2.596375041760, 2.747975341807, RbO - 6 2.934300268105, 3.074399908559, 3.193199994832, 3.309825371884, RbO - 7 3.417574564067, 3.515375267674, 3.610449750325, 3.655774890447, RbO - 8 3.693924888641, 3.784499923987, 3.827575325513, 3.869150037047, RbO - 9 3.985824833454, 4.041524700118, 4.099150209510, 4.167699593918, RbO - A 4.234099810536, 4.295125046953, 4.350825241396, 4.392875006767, RbO - B 4.435175386445, 4.494999881704, 4.566199837207, 4.620274930156, RbO - C 4.682699927661, 4.747200351051, 4.812375026423, 4.939974577509, RbO - D 5.151975023489, 5.283900024529, 5.409749883318, 5.593774996289, RbO - E 5.791099776283, 5.915899803397, 5.967249782410, 6.000000000000, RbO - F 3*0.0D+00/ RbO - DATA K_RbO/ 40422 - 1 2.08854408D-06, 5.60337400D-02, 1.37625136D-01, 3.46935692D-01, RbO - 2 8.58636961D-01, 2.03378565D+00, 3.19742950D+00, 4.27827131D+00, RbO - 3 4.91243082D+00, 5.47420919D+00, 6.38380941D+00, 7.11700012D+00, RbO - 4 7.44241694D+00, 7.72570697D+00, 8.08800031D+00, 8.40371174D+00, RbO - 5 8.76942890D+00, 9.07010908D+00, 9.27031016D+00, 9.43207146D+00, RbO - 6 9.57560639D+00, 9.66252696D+00, 9.72927017D+00, 9.79159880D+00, RbO - 7 9.84850638D+00, 9.90283830D+00, 9.96546422D+00, 1.00036343D+01, RbO - 8 1.00436351D+01, 1.01893836D+01, 1.02945640D+01, 1.04205094D+01, RbO - 9 1.08628582D+01, 1.10895517D+01, 1.13183158D+01, 1.15763130D+01, RbO - A 1.18123590D+01, 1.20250163D+01, 1.22274801D+01, 1.23937833D+01, RbO - B 1.25774499D+01, 1.28653820D+01, 1.32354599D+01, 1.35199942D+01, RbO - C 1.38384905D+01, 1.41486358D+01, 1.44394298D+01, 1.49444760D+01, RbO - D 1.56283158D+01, 1.59814444D+01, 1.62812804D+01, 1.66723799D+01, RbO - E 1.70485840D+01, 1.72707779D+01, 1.73595474D+01, 1.74154748D+01, RbO - F 3*0.0D+00/ RbO - DATA TK_SrO/ 40422 - 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, SrO - 2 1.051674896780, 1.132525170361, 1.228899983430, 1.337850097467, SrO - 3 1.415674964851, 1.494624883848, 1.647325018169, 1.805499850659, SrO - 4 1.961625086552, 2.056150114025, 2.146800144956, 2.298099793933, SrO - 5 2.499500065833, 2.677499768976, 2.934300268105, 3.047399674462, SrO - 6 3.161350125443, 3.270375398329, 3.395200425915, 3.483124981491, SrO - 7 3.543624772889, 3.599375246846, 3.737325136908, 3.814349696002, SrO - 8 3.893075055530, 3.974750333188, 4.046324847216, 4.116150013755, SrO - 9 4.181150110851, 4.244599974846, 4.300300158806, 4.349175200881, SrO - A 4.388975130845, 4.430225270433, 4.466499912476, 4.500799874784, SrO - B 4.576750167253, 4.636999895779, 4.699424914511, 4.770650336076, SrO - C 4.843024846707, 4.986224905698, 5.188599825295, 5.316824959971, SrO - D 5.438149892855, 5.611399956792, 5.800100176096, 5.919625004249, SrO - E 5.968750004278, 6.000000000000, 5*0.0D+00/ SrO - DATA K_SrO/ 40422 - 1 5.10648529D-05, 5.57715859D-02, 1.38434519D-01, 3.48688520D-01, SrO - 2 8.62292896D-01, 2.03851223D+00, 3.20910835D+00, 4.28877980D+00, SrO - 3 4.93272341D+00, 5.49777699D+00, 6.39214651D+00, 7.11661476D+00, SrO - 4 7.69693896D+00, 8.00298658D+00, 8.27189040D+00, 8.67559911D+00, SrO - 5 9.13324660D+00, 9.46448924D+00, 9.83397119D+00, 9.96310412D+00, SrO - 6 1.00759924D+01, 1.01667997D+01, 1.02380047D+01, 1.02550291D+01, SrO - 7 1.02497314D+01, 1.02373959D+01, 1.02299009D+01, 1.02792143D+01, SrO - 8 1.03925200D+01, 1.05798473D+01, 1.07873476D+01, 1.10084891D+01, SrO - 9 1.12181843D+01, 1.14228323D+01, 1.16066824D+01, 1.17788524D+01, SrO - A 1.19323877D+01, 1.21079671D+01, 1.22767272D+01, 1.24469037D+01, SrO - B 1.28446545D+01, 1.31621141D+01, 1.34786213D+01, 1.38162787D+01, SrO - C 1.41311132D+01, 1.46749669D+01, 1.52993999D+01, 1.56311422D+01, SrO - D 1.59121968D+01, 1.62730685D+01, 1.66284715D+01, 1.68396320D+01, SrO - E 1.69240590D+01, 1.69771547D+01, 5*0.0D+00/ SrO - DATA TK_YO/ 40422 - 1 1.000000000000, 1.003300063665, 1.008300198593, 1.021224996228, YO - 2 1.054224799183, 1.139049851978, 1.240799769663, 1.354950022862, YO - 3 1.431899863658, 1.508775195714, 1.659324816617, 1.820550205317, YO - 4 1.978124960474, 2.102599946633, 2.225200358078, 2.333725252997, YO - 5 2.436500149370, 2.547849742910, 2.727774911710, 2.874925021710, YO - 6 3.032925199813, 3.214074955239, 3.355424624611, 3.483624894986, YO - 7 3.624850007616, 3.686025257641, 3.749650047148, 3.816324859551, YO - 8 3.878074699490, 4.002499571355, 4.072125158219, 4.136774932311, YO - 9 4.197300192363, 4.257249749584, 4.348300021305, 4.385050212354, YO - A 4.425850041807, 4.490899958490, 4.555050297252, 4.615649912058, YO - B 4.693549944341, 4.777300097904, 4.863050107414, 4.947625213704, YO - C 5.156425037977, 5.346749981471, 5.521975115159, 5.720175259184, YO - D 5.868675110711, 5.949674870307, 6.000000000000, 8*0.0D+00/ YO - DATA K_YO/ 40422 - 1 -5.05871344D-05, 6.06045761D-02, 1.51696837D-01, 3.82760867D-01, YO - 2 9.44988759D-01, 2.22454526D+00, 3.49299798D+00, 4.64112214D+00, YO - 3 5.28423909D+00, 5.84129880D+00, 6.73675040D+00, 7.48561716D+00, YO - 4 8.07753937D+00, 8.47970863D+00, 8.83748200D+00, 9.13232766D+00, YO - 5 9.39770367D+00, 9.67115885D+00, 1.00751342D+01, 1.03619147D+01, YO - 6 1.06226519D+01, 1.08665879D+01, 1.10242629D+01, 1.11542890D+01, YO - 7 1.13103389D+01, 1.13918160D+01, 1.14885446D+01, 1.16019038D+01, YO - 8 1.17144173D+01, 1.19459825D+01, 1.20700339D+01, 1.21788528D+01, YO - 9 1.22760619D+01, 1.23723634D+01, 1.25421884D+01, 1.26293403D+01, YO - A 1.27444216D+01, 1.29692980D+01, 1.32288875D+01, 1.34896206D+01, YO - B 1.38238368D+01, 1.41656377D+01, 1.44901663D+01, 1.47846322D+01, YO - C 1.54152641D+01, 1.58940864D+01, 1.62757084D+01, 1.66598954D+01, YO - D 1.69253146D+01, 1.70643546D+01, 1.71491235D+01, 8*0.0D+00/ YO - DATA TK_ZrO/ 40422 - 1 1.000000000000, 1.003400066234, 1.008625201431, 1.022025010401, ZrO - 2 1.056299858713, 1.144324968085, 1.250275025735, 1.368799857013, ZrO - 3 1.451124831212, 1.532099872441, 1.605575031711, 1.679974836832, ZrO - 4 1.772100037808, 1.862575163998, 1.946600210092, 2.032100180928, ZrO - 5 2.205650059449, 2.292049611799, 2.384175050943, 2.456825321165, ZrO - 6 2.526149860112, 2.662325339877, 2.762249841266, 2.858699872877, ZrO - 7 3.141950007976, 3.297474664563, 3.450199836194, 3.631474874030, ZrO - 8 3.770000465942, 3.916924652944, 4.041424717935, 4.125724869008, ZrO - 9 4.207575447221, 4.282200216280, 4.355749707074, 4.393400119035, ZrO - A 4.432574896812, 4.491925180508, 4.553299943333, 4.610099683973, ZrO - B 4.687999928338, 4.769725387012, 4.852075031631, 4.932349910983, ZrO - C 5.153300011100, 5.327550336073, 5.513399995448, 5.662700359085, ZrO - D 5.843149861223, 5.937000077389, 6.000000000000, 8*0.0D+00/ ZrO - DATA K_ZrO/ 40422 - 1 5.20902245D-05, 6.59484242D-02, 1.66284940D-01, 4.18580276D-01, ZrO - 2 1.03231990D+00, 2.42067755D+00, 3.79003349D+00, 5.01419195D+00, ZrO - 3 5.71355628D+00, 6.30453847D+00, 6.77171493D+00, 7.18904961D+00, ZrO - 4 7.64209191D+00, 8.03196234D+00, 8.35541411D+00, 8.65419098D+00, ZrO - 5 9.19068542D+00, 9.43234657D+00, 9.67648176D+00, 9.86002874D+00, ZrO - 6 1.00269268D+01, 1.03227408D+01, 1.05036078D+01, 1.06456597D+01, ZrO - 7 1.09328833D+01, 1.10659466D+01, 1.12105260D+01, 1.14082007D+01, ZrO - 8 1.15789753D+01, 1.17754010D+01, 1.19456352D+01, 1.20571285D+01, ZrO - 9 1.21615019D+01, 1.22609823D+01, 1.23832311D+01, 1.24643723D+01, ZrO - A 1.25664723D+01, 1.27557221D+01, 1.29844976D+01, 1.32104944D+01, ZrO - B 1.35210401D+01, 1.38319663D+01, 1.41236148D+01, 1.43866501D+01, ZrO - C 1.50166995D+01, 1.54366698D+01, 1.58301578D+01, 1.61165309D+01, ZrO - D 1.64380424D+01, 1.65975967D+01, 1.67024765D+01, 8*0.0D+00/ ZrO - DATA TK_NbO/ 40422 - 1 1.000000000000, 1.003525069446, 1.009025204922, 1.023050037546, NbO - 2 1.058924928636, 1.151475133127, 1.262049890916, 1.384800217435, NbO - 3 1.483200102391, 1.584875046960, 1.675575097244, 1.765474880327, NbO - 4 1.854799999087, 1.941000074411, 2.024749652827, 2.110824845939, NbO - 5 2.295275033842, 2.470050244112, 2.785674992032, 2.939649645729, NbO - 6 3.119674925678, 3.241500090262, 3.353199846549, 3.527100072700, NbO - 7 3.635825074084, 3.736700007879, 3.843524947714, 3.943549948349, NbO - 8 4.061625152509, 4.140425268814, 4.226950051189, 4.291299723974, NbO - 9 4.350825241396, 4.392875006767, 4.435775290495, 4.492775258486, NbO - A 4.547499676004, 4.601325166728, 4.676374966655, 4.754875092118, NbO - B 4.827550317634, 4.903624961918, 5.000549909409, 5.120074906776, NbO - C 5.298299828383, 5.478624768987, 5.649574677799, 5.818574947239, NbO - D 5.928274935664, 5.972149898471, 6.000000000000, 8*0.0D+00/ NbO - DATA K_NbO/ 40422 - 1 -8.56402403D-05, 6.02340793D-02, 1.53455714D-01, 3.86360685D-01, NbO - 2 9.51987387D-01, 2.23154660D+00, 3.47698354D+00, 4.57791471D+00, NbO - 3 5.29512996D+00, 5.91735475D+00, 6.39387335D+00, 6.81166426D+00, NbO - 4 7.18785772D+00, 7.52488673D+00, 7.83489847D+00, 8.14023616D+00, NbO - 5 8.76096838D+00, 9.31441865D+00, 1.02134576D+01, 1.05873459D+01, NbO - 6 1.09631857D+01, 1.11821215D+01, 1.13619635D+01, 1.16186882D+01, NbO - 7 1.17785612D+01, 1.19344002D+01, 1.21095874D+01, 1.22812008D+01, NbO - 8 1.24862362D+01, 1.26195762D+01, 1.27622950D+01, 1.28731958D+01, NbO - 9 1.29924153D+01, 1.30945967D+01, 1.32189290D+01, 1.34155692D+01, NbO - A 1.36294622D+01, 1.38510473D+01, 1.41593242D+01, 1.44662153D+01, NbO - B 1.47309684D+01, 1.49879997D+01, 1.52885067D+01, 1.56236806D+01, NbO - C 1.60654884D+01, 1.64582105D+01, 1.67932310D+01, 1.70988953D+01, NbO - D 1.72875144D+01, 1.73612826D+01, 1.74076804D+01, 8*0.0D+00/ NbO - DATA TK_InO/ 40422 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020249978956, InO - 2 1.051774880100, 1.132775176851, 1.229249993659, 1.338900130064, InO - 3 1.415374958236, 1.492999838940, 1.641799912593, 1.786924884056, InO - 4 1.945625178587, 2.104499626704, 2.254124943116, 2.480299589565, InO - 5 2.633599943036, 2.777825088227, 2.950524924154, 3.111775033493, InO - 6 3.276800003067, 3.436450174788, 3.550175167703, 3.659524929423, InO - 7 3.748275282728, 3.838949928404, 3.909549920683, 3.965400092408, InO - 8 4.016375119568, 4.061475175652, 4.104799582017, 4.166124777685, InO - 9 4.231249804282, 4.306600033745, 4.351400151627, 4.397475033109, InO - A 4.439849596710, 4.481249822800, 4.538075294085, 4.604299652243, InO - B 4.658950028694, 4.715725034432, 4.785399930545, 4.856074775518, InO - C 5.011774929871, 5.114624834606, 5.224625294791, 5.357400045752, InO - D 5.480974738253, 5.647724987848, 5.804175129305, 5.922499658273, InO - E 5.969975261950, 6.000000000000, 5*0.0D+00/ InO - DATA K_InO/ 40422 - 1 3.66685867D-06, 5.71333060D-02, 1.41221159D-01, 3.55093403D-01, InO - 2 8.78701616D-01, 2.07667610D+00, 3.26720719D+00, 4.36978945D+00, InO - 3 5.01189144D+00, 5.57674641D+00, 6.46575236D+00, 7.15054868D+00, InO - 4 7.75960217D+00, 8.27138653D+00, 8.68977917D+00, 9.22648755D+00, InO - 5 9.52842504D+00, 9.77199417D+00, 1.00292196D+01, 1.02555206D+01, InO - 6 1.04792935D+01, 1.06799771D+01, 1.08088036D+01, 1.09205120D+01, InO - 7 1.10031373D+01, 1.10838842D+01, 1.11521193D+01, 1.12184711D+01, InO - 8 1.12962027D+01, 1.13826862D+01, 1.14820895D+01, 1.16460122D+01, InO - 9 1.18408709D+01, 1.20869595D+01, 1.22477939D+01, 1.24305284D+01, InO - A 1.26173177D+01, 1.28166820D+01, 1.31098938D+01, 1.34618267D+01, InO - B 1.37467592D+01, 1.40295365D+01, 1.43533489D+01, 1.46545416D+01, InO - C 1.52297561D+01, 1.55541091D+01, 1.58626876D+01, 1.61938491D+01, InO - D 1.64710171D+01, 1.68103573D+01, 1.71028274D+01, 1.73121428D+01, InO - E 1.73938873D+01, 1.74450157D+01, 5*0.0D+00/ InO - DATA TK_SnO/ 40422 - 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, SnO - 2 1.052274796699, 1.134075210598, 1.232425083706, 1.343225076987, SnO - 3 1.417375002339, 1.491924815300, 1.636949914709, 1.791525007424, SnO - 4 1.948775016776, 2.085749918706, 2.223700103726, 2.484024822754, SnO - 5 2.575574944152, 2.664924974877, 2.798724926889, 2.897450047552, SnO - 6 2.988974936205, 3.074974814634, 3.276649971522, 3.371250153009, SnO - 7 3.468499929682, 3.580550045370, 3.689649657183, 3.870174929165, SnO - 8 3.925850051391, 3.983874835020, 4.038175270647, 4.088124757832, SnO - 9 4.165724843670, 4.271750170731, 4.360949854041, 4.393150065574, SnO - A 4.429200136692, 4.486249932644, 4.546174899678, 4.601475140093, SnO - B 4.676324975391, 4.755350060156, 4.826275062760, 4.896675176040, SnO - C 5.058175023571, 5.260675126220, 5.494324989559, 5.648074929190, SnO - D 5.819724752160, 5.928024882946, 5.971999924197, 6.000000000000, SnO - E 7*0.0D+00/ SnO - DATA K_SnO/ 40422 - 1 -1.00408683D-04, 5.64198857D-02, 1.40918484D-01, 3.54603959D-01, SnO - 2 8.77213394D-01, 2.07216862D+00, 3.26809151D+00, 4.36319180D+00, SnO - 3 4.97611183D+00, 5.51307575D+00, 6.37614768D+00, 7.10024854D+00, SnO - 4 7.69673083D+00, 8.13864621D+00, 8.53137269D+00, 9.16099099D+00, SnO - 5 9.35154909D+00, 9.52462225D+00, 9.76831325D+00, 9.94467976D+00, SnO - 6 1.01109677D+01, 1.02709668D+01, 1.06483608D+01, 1.08170694D+01, SnO - 7 1.09802476D+01, 1.11536139D+01, 1.13063663D+01, 1.15155961D+01, SnO - 8 1.15661994D+01, 1.16130996D+01, 1.16559356D+01, 1.17005467D+01, SnO - 9 1.17944861D+01, 1.19937061D+01, 1.22380445D+01, 1.23480722D+01, SnO - A 1.24868241D+01, 1.27379988D+01, 1.30317453D+01, 1.33138619D+01, SnO - B 1.36903275D+01, 1.40643831D+01, 1.43738019D+01, 1.46559516D+01, SnO - C 1.52188958D+01, 1.57941135D+01, 1.63358899D+01, 1.66461869D+01, SnO - D 1.69644919D+01, 1.71544727D+01, 1.72297676D+01, 1.72772286D+01, SnO - E 7*0.0D+00/ SnO - DATA TK_SbO/ 40422 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021124994457, SbO - 2 1.053949792804, 1.138449836308, 1.238899939495, 1.351949960683, SbO - 3 1.431524854166, 1.512249868005, 1.589750160313, 1.672650147571, SbO - 4 1.751925048940, 1.838225096291, 1.920275082256, 2.002124644612, SbO - 5 2.110824845939, 2.219975244087, 2.323550065287, 2.426025034460, SbO - 6 2.665824826955, 2.845900103365, 3.025524736961, 3.208825221727, SbO - 7 3.336749750103, 3.460649929362, 3.564249694108, 3.639550232183, SbO - 8 3.711949721091, 3.863924962230, 3.942000029412, 4.021700190763, SbO - 9 4.096450016033, 4.192375075522, 4.325074819961, 4.373375265577, SbO - A 4.425500099335, 4.482150014912, 4.541449717164, 4.597349860193, SbO - B 4.676974861820, 4.762099865934, 4.833450314974, 4.902700117076, SbO - C 5.064149721079, 5.258474915563, 5.380275075279, 5.496700236204, SbO - D 5.651099840963, 5.822350183278, 5.929000088544, 5.972374859882, SbO - E 6.000000000000, 6*0.0D+00/ SbO - DATA K_SbO/ 40422 - 1 -1.09978781D-04, 6.00260149D-02, 1.51030547D-01, 3.80551091D-01, SbO - 2 9.39453251D-01, 2.21398914D+00, 3.46814559D+00, 4.60957033D+00, SbO - 3 5.27620985D+00, 5.85908507D+00, 6.34517781D+00, 6.79940333D+00, SbO - 4 7.18163431D+00, 7.55092961D+00, 7.86566602D+00, 8.15127742D+00, SbO - 5 8.49554989D+00, 8.80863952D+00, 9.08016578D+00, 9.32643590D+00, SbO - 6 9.81828330D+00, 1.01092736D+01, 1.03314973D+01, 1.04926915D+01, SbO - 7 1.05760084D+01, 1.06466849D+01, 1.07080183D+01, 1.07577252D+01, SbO - 8 1.08101995D+01, 1.09252599D+01, 1.09777856D+01, 1.10242022D+01, SbO - 9 1.10689378D+01, 1.11556093D+01, 1.14024552D+01, 1.15457166D+01, SbO - A 1.17387571D+01, 1.19914085D+01, 1.22900581D+01, 1.25856646D+01, SbO - B 1.30025606D+01, 1.34207727D+01, 1.37425783D+01, 1.40294401D+01, SbO - C 1.46105632D+01, 1.51803485D+01, 1.54844313D+01, 1.57470722D+01, SbO - D 1.60638357D+01, 1.63851617D+01, 1.65739506D+01, 1.66488150D+01, SbO - E 1.66959949D+01, 6*0.0D+00/ SbO - DATA TK_TeO/ 40422 - 1 1.000000000000, 1.003275063022, 1.008250198157, 1.021049993128, TeO - 2 1.053774788744, 1.138024825208, 1.237900110214, 1.350399924790, TeO - 3 1.429249799996, 1.509350210542, 1.585225054598, 1.666724998666, TeO - 4 1.828874883259, 1.995049896347, 2.132574709906, 2.266525095792, TeO - 5 2.483849849373, 2.575324890795, 2.674950172732, 2.843324904073, TeO - 6 3.039100121875, 3.285149890759, 3.448949972040, 3.611750019950, TeO - 7 3.749550064281, 3.857725040924, 3.946449989037, 4.032425266990, TeO - 8 4.114974782576, 4.193599926252, 4.253849875491, 4.315499682268, TeO - 9 4.368400155424, 4.422649685471, 4.479099703675, 4.538850168368, TeO - A 4.595425188993, 4.677624796891, 4.764150154823, 4.834875067125, TeO - B 4.902125067774, 5.068374972202, 5.247500414753, 5.482325029524, TeO - C 5.643850205320, 5.825424897495, 5.929725241425, 5.972674875875, TeO - D 6.000000000000, 10*0.0D+00/ TeO - DATA K_TeO/ 40422 - 1 2.66093730D-05, 6.31542766D-02, 1.58207401D-01, 3.98205390D-01, TeO - 2 9.83082491D-01, 2.31665379D+00, 3.62491954D+00, 4.81612406D+00, TeO - 3 5.50855417D+00, 6.11458351D+00, 6.61328202D+00, 7.08135142D+00, TeO - 4 7.85210212D+00, 8.48543644D+00, 8.92881238D+00, 9.30787045D+00, TeO - 5 9.82287281D+00, 1.00015985D+01, 1.01707545D+01, 1.04026790D+01, TeO - 6 1.06075915D+01, 1.08105871D+01, 1.09362612D+01, 1.10650359D+01, TeO - 7 1.11775574D+01, 1.12634899D+01, 1.13278153D+01, 1.13842915D+01, TeO - 8 1.14413484D+01, 1.15171895D+01, 1.16060198D+01, 1.17387372D+01, TeO - 9 1.18952281D+01, 1.21017027D+01, 1.23632792D+01, 1.26772114D+01, TeO - A 1.29900751D+01, 1.34401928D+01, 1.38839397D+01, 1.42167978D+01, TeO - B 1.45081508D+01, 1.51340493D+01, 1.56866889D+01, 1.62757144D+01, TeO - C 1.66202787D+01, 1.69692475D+01, 1.71567973D+01, 1.72319376D+01, TeO - D 1.72791924D+01, 10*0.0D+00/ TeO - DATA TK_IO/ 40422 - 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, IO - 2 1.051149984351, 1.131225145233, 1.225874915398, 1.333325006259, IO - 3 1.408749814840, 1.485000140835, 1.635725120534, 1.791950017106, IO - 4 1.948025147598, 2.058300067163, 2.170325004050, 2.283100169194, IO - 5 2.387024885242, 2.731099783481, 2.966449912193, 3.117225234726, IO - 6 3.263224966159, 3.402325127683, 3.536550175392, 3.673174784178, IO - 7 3.826375093982, 3.916424733235, 4.010200205095, 4.052699803360, IO - 8 4.094925235596, 4.176000028740, 4.222624865585, 4.270225413364, IO - 9 4.320924894099, 4.387649837586, 4.430075296123, 4.470250237233, IO - A 4.558300043735, 4.631874794431, 4.707000345097, 4.789450061049, IO - B 4.873425278332, 5.034749900797, 5.140550244430, 5.248950169233, IO - C 5.378399783753, 5.499075164190, 5.660875040310, 5.812649971324, IO - D 5.925700069404, 5.971200061401, 6.000000000000, 8*0.0D+00/ IO - DATA K_IO/ 40422 - 1 5.43079989D-05, 5.55856645D-02, 1.37754004D-01, 3.46863610D-01, IO - 2 8.57814617D-01, 2.03007486D+00, 3.18966182D+00, 4.26678678D+00, IO - 3 4.90016170D+00, 5.45630319D+00, 6.35838341D+00, 7.08966628D+00, IO - 4 7.68103833D+00, 8.04114648D+00, 8.37056851D+00, 8.67127309D+00, IO - 5 8.92325151D+00, 9.59082244D+00, 9.90268597D+00, 1.00415900D+01, IO - 6 1.01376438D+01, 1.02059803D+01, 1.02622095D+01, 1.03172245D+01, IO - 7 1.03768900D+01, 1.04091141D+01, 1.04422908D+01, 1.04602364D+01, IO - 8 1.04837084D+01, 1.05648314D+01, 1.06496812D+01, 1.07766616D+01, IO - 9 1.09604297D+01, 1.12742722D+01, 1.15111603D+01, 1.17569681D+01, IO - A 1.23373653D+01, 1.28256496D+01, 1.32970733D+01, 1.37693158D+01, IO - B 1.41995795D+01, 1.48976055D+01, 1.52795921D+01, 1.56221841D+01, IO - C 1.59804210D+01, 1.62759946D+01, 1.66296348D+01, 1.69294898D+01, IO - D 1.71384832D+01, 1.72198951D+01, 1.72707348D+01, 8*0.0D+00/ IO - DATA TK_BaO/ 40422 - 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020474982942, BaO - 2 1.052349784189, 1.134275215789, 1.231375054207, 1.341725188923, BaO - 3 1.417174997929, 1.492849834795, 1.638999846197, 1.787949911813, BaO - 4 1.950374809966, 2.112925113844, 2.271400217200, 2.566374876665, BaO - 5 2.707725410984, 2.854699582285, 3.027600145967, 3.160349907496, BaO - 6 3.230349606298, 3.294700015080, 3.439249711871, 3.503249733031, BaO - 7 3.564474655722, 3.653774945646, 3.717199779755, 3.800500103570, BaO - 8 3.881599844904, 3.945124714911, 4.010700121106, 4.083350315283, BaO - 9 4.175025190904, 4.229599594958, 4.282775233272, 4.344950261137, BaO - A 4.409599922778, 4.450599930698, 4.490874953075, 4.543324714446, BaO - B 4.602899890121, 4.668124676063, 4.730599661762, 4.804525210048, BaO - C 4.880150108568, 5.037625368096, 5.242325275974, 5.372350396672, BaO - D 5.493975051112, 5.646125259735, 5.813424845885, 5.925850044640, BaO - E 5.971150069976, 6.000000000000, 5*0.0D+00/ BaO - DATA K_BaO/ 40422 - 1 -1.09506415D-04, 5.60790447D-02, 1.40082075D-01, 3.52938358D-01, BaO - 2 8.73263860D-01, 2.06282408D+00, 3.23785845D+00, 4.32525940D+00, BaO - 3 4.94666381D+00, 5.48862142D+00, 6.35208267D+00, 7.04741544D+00, BaO - 4 7.66208934D+00, 8.17775953D+00, 8.61246865D+00, 9.27257052D+00, BaO - 5 9.52331397D+00, 9.74316739D+00, 9.95644805D+00, 1.00937859D+01, BaO - 6 1.01600838D+01, 1.02204065D+01, 1.03785644D+01, 1.04721134D+01, BaO - 7 1.05790671D+01, 1.07572448D+01, 1.08882003D+01, 1.10536175D+01, BaO - 8 1.12095003D+01, 1.13354703D+01, 1.14728205D+01, 1.16317901D+01, BaO - 9 1.18363132D+01, 1.19600667D+01, 1.20863352D+01, 1.22517088D+01, BaO - A 1.24605762D+01, 1.26180615D+01, 1.27907361D+01, 1.30350667D+01, BaO - B 1.33248206D+01, 1.36398532D+01, 1.39287983D+01, 1.42482920D+01, BaO - C 1.45484159D+01, 1.50934543D+01, 1.56733532D+01, 1.59868303D+01, BaO - D 1.62522745D+01, 1.65563153D+01, 1.68648636D+01, 1.70613703D+01, BaO - E 1.71386475D+01, 1.71873710D+01, 5*0.0D+00/ BaO - DATA TK_LaO/ 40422 - 1 1.000000000000, 1.003325064307, 1.008400199466, 1.021475000657, LaO - 2 1.054899814841, 1.140749890456, 1.243799845100, 1.359925136124, LaO - 3 1.439075032064, 1.519499955070, 1.673225159758, 1.825324833607, LaO - 4 1.986825163577, 2.157325251862, 2.325324886143, 2.709475137967, LaO - 5 2.842874809743, 2.997675395424, 3.106224803265, 3.220925107134, LaO - 6 3.371975300191, 3.474575289851, 3.560300355728, 3.640175300050, LaO - 7 3.812924934824, 3.911775234444, 4.016175151123, 4.104449640224, LaO - 8 4.198974981193, 4.278849933028, 4.361349938855, 4.396600184450, LaO - 9 4.433775152953, 4.491850164263, 4.554050103313, 4.611349956152, LaO - A 4.690174629372, 4.772150086249, 4.851725090643, 4.926949862108, LaO - B 5.162500370248, 5.342974828247, 5.525749792744, 5.842474720399, LaO - C 5.936875098098, 6.000000000000, 13*0.0D+00/ LaO - DATA K_LaO/ 40422 - 1 1.16672090D-04, 6.11923204D-02, 1.53582226D-01, 3.87099203D-01, LaO - 2 9.55672838D-01, 2.24677670D+00, 3.52465468D+00, 4.68300467D+00, LaO - 3 5.33665952D+00, 5.90979862D+00, 6.80501094D+00, 7.50127973D+00, LaO - 4 8.10276627D+00, 8.63566242D+00, 9.08828063D+00, 9.93226949D+00, LaO - 5 1.01843608D+01, 1.04638308D+01, 1.06574230D+01, 1.08626887D+01, LaO - 6 1.11296819D+01, 1.13026482D+01, 1.14390341D+01, 1.15596567D+01, LaO - 7 1.18122408D+01, 1.19617937D+01, 1.21249182D+01, 1.22611167D+01, LaO - 8 1.23997536D+01, 1.25168719D+01, 1.26631464D+01, 1.27432177D+01, LaO - 9 1.28430353D+01, 1.30305775D+01, 1.32635723D+01, 1.34918844D+01, LaO - A 1.38054780D+01, 1.41158271D+01, 1.43962727D+01, 1.46424297D+01, LaO - B 1.53107695D+01, 1.57401216D+01, 1.61221485D+01, 1.67023885D+01, LaO - C 1.68625262D+01, 1.69674130D+01, 13*0.0D+00/ LaO - DATA TK_TbO/ 40422 - 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020824989142, TbO - 2 1.053224775986, 1.136399997666, 1.231425055612, 1.349049894125, TbO - 3 1.485325148605, 1.632500171230, 1.790174976667, 1.949999803099, TbO - 4 2.049125004732, 2.144150271258, 2.235324741096, 2.321575046406, TbO - 5 2.422849753439, 2.626349778918, 2.762624825754, 2.898149926733, TbO - 6 3.049550086370, 3.226500137323, 3.373975174732, 3.609774694761, TbO - 7 3.694199841495, 3.782725229114, 3.893275098029, 4.015625237899, TbO - 8 4.111549995955, 4.179850271647, 4.244674962341, 4.296699776413, TbO - 9 4.349850339412, 4.406425041717, 4.448675022311, 4.490374844774, TbO - A 4.544024874750, 4.604349643747, 4.675500119539, 4.746375173790, TbO - B 4.818599939745, 4.889350205470, 5.063024903159, 5.269875423181, TbO - C 5.508774959634, 5.814799623333, 5.926549929076, 6.000000000000, TbO - D 11*0.0D+00/ TbO - DATA K_TbO/ 40422 - 1 -5.44220075D-06, 6.65055628D-02, 1.65908350D-01, 4.18271558D-01, TbO - 2 1.03331822D+00, 2.43271723D+00, 3.76193223D+00, 5.08952090D+00, TbO - 3 6.29074597D+00, 7.28992292D+00, 8.11906354D+00, 8.79005710D+00, TbO - 4 9.15033680D+00, 9.46964478D+00, 9.75963231D+00, 1.00231145D+01, TbO - 5 1.03202458D+01, 1.08674838D+01, 1.11869888D+01, 1.14663125D+01, TbO - 6 1.17419755D+01, 1.20367691D+01, 1.22797352D+01, 1.27026857D+01, TbO - 7 1.28731791D+01, 1.30661269D+01, 1.33259238D+01, 1.36261448D+01, TbO - 8 1.38587040D+01, 1.40192288D+01, 1.41699079D+01, 1.42952499D+01, TbO - 9 1.44363175D+01, 1.46124309D+01, 1.47661500D+01, 1.49356844D+01, TbO - A 1.51724301D+01, 1.54489841D+01, 1.57699358D+01, 1.60714406D+01, TbO - B 1.63551377D+01, 1.66099153D+01, 1.71510386D+01, 1.76785988D+01, TbO - C 1.81873956D+01, 1.87498853D+01, 1.89404107D+01, 1.90627216D+01, TbO - D 11*0.0D+00/ TbO - DATA TK_LuO/ 40422 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021099994014, LuO - 2 1.053924792224, 1.138274831737, 1.239099905351, 1.353199987545, LuO - 3 1.431674857962, 1.510500147459, 1.662899928364, 1.815425074418, LuO - 4 1.972799867309, 2.115024761292, 2.255100113773, 2.365124808793, LuO - 5 2.513475010776, 2.633524927002, 2.773299916599, 2.914175089488, LuO - 6 3.020575361669, 3.126099823240, 3.334025201434, 3.525049618944, LuO - 7 3.654574805196, 3.746675238248, 3.832325424061, 3.887274840630, LuO - 8 3.945424776977, 4.005724982731, 4.078275212702, 4.126999664670, LuO - 9 4.180400236215, 4.230349603536, 4.276875027235, 4.352749937501, LuO - A 4.385750095792, 4.420424991508, 4.460999881082, 4.499550084735, LuO - B 4.548674923465, 4.604549609764, 4.678099898736, 4.752149649977, LuO - C 4.827850272072, 4.903949907403, 5.097199896773, 5.270750321682, LuO - D 5.478474795288, 5.640050344713, 5.824749850276, 5.930125279073, LuO - E 5.972799902612, 6.000000000000, 5*0.0D+00/ LuO - DATA K_LuO/ 40422 - 1 2.17245974D-05, 6.03374781D-02, 1.51613786D-01, 3.81376520D-01, LuO - 2 9.41964989D-01, 2.21821442D+00, 3.48062408D+00, 4.63422904D+00, LuO - 3 5.29250082D+00, 5.86391152D+00, 6.76783063D+00, 7.47779676D+00, LuO - 4 8.07320553D+00, 8.53023920D+00, 8.92606773D+00, 9.20605016D+00, LuO - 5 9.54432985D+00, 9.78627474D+00, 1.00355609D+01, 1.02601795D+01, LuO - 6 1.04188658D+01, 1.05704357D+01, 1.08536389D+01, 1.10917315D+01, LuO - 7 1.12430593D+01, 1.13524321D+01, 1.14642549D+01, 1.15454373D+01, LuO - 8 1.16415905D+01, 1.17521641D+01, 1.18957092D+01, 1.19951828D+01, LuO - 9 1.21049093D+01, 1.22084855D+01, 1.23084291D+01, 1.24926046D+01, LuO - A 1.25873894D+01, 1.26999111D+01, 1.28492809D+01, 1.30070580D+01, LuO - B 1.32239882D+01, 1.34806785D+01, 1.38160037D+01, 1.41369444D+01, LuO - C 1.44419002D+01, 1.47243037D+01, 1.53450559D+01, 1.58088012D+01, LuO - D 1.62812254D+01, 1.66053528D+01, 1.69448403D+01, 1.71280658D+01, LuO - E 1.72006139D+01, 1.72464224D+01, 5*0.0D+00/ LuO - DATA TK_HfO/ 40422 - 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021800006415, HfO - 2 1.055724840334, 1.142899932369, 1.247499931181, 1.365199787128, HfO - 3 1.446275211577, 1.527750164814, 1.604275003499, 1.685449937708, HfO - 4 1.843150097006, 2.004750069537, 2.158275156188, 2.316549902105, HfO - 5 2.455550042911, 2.648349887825, 2.782950192001, 2.924300040965, HfO - 6 3.048374840318, 3.168324709238, 3.306625027976, 3.470625147196, HfO - 7 3.639850296188, 3.763249957841, 3.972674881924, 4.061150225794, HfO - 8 4.155074745076, 4.206300203511, 4.257824772545, 4.374375093935, HfO - 9 4.408800059247, 4.445449780104, 4.498825204833, 4.558600108560, HfO - A 4.611024885385, 4.690724746459, 4.771125256964, 4.847349856472, HfO - B 4.926724902153, 5.031099977491, 5.163200254669, 5.517199988947, HfO - C 5.767224965056, 5.911675206509, 5.965350094489, 6.000000000000, HfO - D 11*0.0D+00/ HfO - DATA K_HfO/ 40422 - 1 -9.07281938D-05, 6.49240214D-02, 1.64444723D-01, 4.14795111D-01, HfO - 2 1.02355854D+00, 2.40308586D+00, 3.76239469D+00, 4.98710974D+00, HfO - 3 5.68217531D+00, 6.28249619D+00, 6.77202801D+00, 7.22635123D+00, HfO - 4 7.96145225D+00, 8.57108637D+00, 9.05990426D+00, 9.49780823D+00, HfO - 5 9.83780600D+00, 1.02468986D+01, 1.04918211D+01, 1.07197146D+01, HfO - 6 1.09045436D+01, 1.10792848D+01, 1.12848261D+01, 1.15379478D+01, HfO - 7 1.18066538D+01, 1.20062859D+01, 1.23372644D+01, 1.24640252D+01, HfO - 8 1.25858981D+01, 1.26481682D+01, 1.27114243D+01, 1.28949457D+01, HfO - 9 1.29724403D+01, 1.30708169D+01, 1.32419108D+01, 1.34621123D+01, HfO - A 1.36672392D+01, 1.39799279D+01, 1.42818520D+01, 1.45502496D+01, HfO - B 1.48108953D+01, 1.51267317D+01, 1.54883508D+01, 1.62965798D+01, HfO - C 1.67707591D+01, 1.70226173D+01, 1.71133141D+01, 1.71711783D+01, HfO - D 11*0.0D+00/ HfO - DATA TK_TaO/ 40422 - 1 1.000000000000, 1.003325064307, 1.008400199466, 1.021450000214, TaO - 2 1.054824813101, 1.140624888178, 1.243374832914, 1.359225123958, TaO - 3 1.438725028084, 1.519749960749, 1.595449794365, 1.675950031939, TaO - 4 1.830674935323, 1.988400029782, 2.127899642331, 2.268700184274, TaO - 5 2.401024826985, 2.565399671836, 2.700474910552, 2.963049744924, TaO - 6 3.080199984925, 3.219200085275, 3.425250162738, 3.566699933133, TaO - 7 3.673599878446, 3.838299794606, 3.985649794273, 4.092974826068, TaO - 8 4.192800053611, 4.262999909653, 4.356074772552, 4.389125164044, TaO - 9 4.426399951407, 4.490599893510, 4.551199996199, 4.609524743924, TaO - A 4.687275050349, 4.766600072827, 4.865899963081, 5.016000165698, TaO - B 5.155899930651, 5.412975313517, 5.724675328947, 5.892424941760, TaO - C 5.957950390509, 6.000000000000, 13*0.0D+00/ TaO - DATA K_TaO/ 40422 - 1 1.92152675D-04, 5.95246854D-02, 1.49280090D-01, 3.75723170D-01, TaO - 2 9.27426978D-01, 2.18199561D+00, 3.42212439D+00, 4.54856986D+00, TaO - 3 5.18914218D+00, 5.75253923D+00, 6.21108769D+00, 6.63928831D+00, TaO - 4 7.32919257D+00, 7.90394584D+00, 8.33910618D+00, 8.72789632D+00, TaO - 5 9.05622193D+00, 9.41992662D+00, 9.68422488D+00, 1.01270805D+01, TaO - 6 1.03070790D+01, 1.05158326D+01, 1.08259952D+01, 1.10434189D+01, TaO - 7 1.12102952D+01, 1.14724884D+01, 1.17117197D+01, 1.18822903D+01, TaO - 8 1.20334909D+01, 1.21400857D+01, 1.23081153D+01, 1.23842737D+01, TaO - 9 1.24847765D+01, 1.26947656D+01, 1.29252620D+01, 1.31601859D+01, TaO - A 1.34716462D+01, 1.37732123D+01, 1.41208878D+01, 1.45880160D+01, TaO - B 1.49718638D+01, 1.55792629D+01, 1.61946152D+01, 1.64904740D+01, TaO - C 1.66016111D+01, 1.66718868D+01, 13*0.0D+00/ TaO - DATA TK_WO/ 40422 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019749970677, WO - 2 1.050450101113, 1.129250100487, 1.219299914780, 1.331099956820, WO - 3 1.458299993012, 1.598849865520, 1.747074941200, 1.895399986873, WO - 4 1.983050087078, 2.066975013813, 2.226025209017, 2.536625202956, WO - 5 2.625349942116, 2.717549757312, 2.894025251811, 2.994125040949, WO - 6 3.095550177244, 3.241049995558, 3.318574926560, 3.397999941746, WO - 7 3.488350031877, 3.572025125787, 3.680200263458, 3.797474664426, WO - 8 3.871575218792, 3.945349761461, 4.054600220387, 4.148274905727, WO - 9 4.208750250838, 4.264375204694, 4.347599877644, 4.400849799253, WO - A 4.444799717300, 4.484399766180, 4.546249887017, 4.596749962676, WO - B 4.654424831530, 4.712074696931, 4.780349807847, 4.848900139028, WO - C 4.996725245386, 5.196024921292, 5.321249967502, 5.437500008443, WO - D 5.610574788100, 5.800325137870, 5.919599998740, 5.968750004278, WO - E 6.000000000000, 6*0.0D+00/ WO - DATA K_WO/ 40422 - 1 7.87313775D-05, 5.58763475D-02, 1.37778966D-01, 3.46597830D-01, WO - 2 8.57501224D-01, 2.02876979D+00, 3.15506509D+00, 4.29916494D+00, WO - 3 5.33440403D+00, 6.23201274D+00, 6.97723159D+00, 7.57974411D+00, WO - 4 7.88800815D+00, 8.15799745D+00, 8.61677304D+00, 9.36381477D+00, WO - 5 9.54860147D+00, 9.73187950D+00, 1.00820291D+01, 1.02983034D+01, WO - 6 1.05369897D+01, 1.08984601D+01, 1.10889431D+01, 1.12766768D+01, WO - 7 1.14792039D+01, 1.16582646D+01, 1.18866246D+01, 1.21471043D+01, WO - 8 1.23256297D+01, 1.25152272D+01, 1.28118157D+01, 1.30707314D+01, WO - 9 1.32367074D+01, 1.33904657D+01, 1.36377255D+01, 1.38213915D+01, WO - A 1.39943711D+01, 1.41664557D+01, 1.44569108D+01, 1.47019493D+01, WO - B 1.49781128D+01, 1.52423601D+01, 1.55349736D+01, 1.58053234D+01, WO - C 1.63151036D+01, 1.68782288D+01, 1.71799420D+01, 1.74343284D+01, WO - D 1.77795814D+01, 1.81260774D+01, 1.83320928D+01, 1.84149916D+01, WO - E 1.84671814D+01, 6*0.0D+00/ WO - DATA TK_PtO/ 40422 - 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021525001543, PtO - 2 1.055024817960, 1.141074896378, 1.245099881572, 1.361425161918, PtO - 3 1.440450055711, 1.519774961317, 1.594349894877, 1.675025193024, PtO - 4 1.752850073160, 1.837700080887, 1.916549989624, 1.997099937310, PtO - 5 2.126099803413, 2.276149872806, 2.407600248850, 2.530499825422, PtO - 6 2.682474890049, 2.833025363069, 2.969750216683, 3.144650392044, PtO - 7 3.322475225662, 3.476275170613, 3.615124809337, 3.853649767075, PtO - 8 3.946725045931, 4.047074719791, 4.135950074734, 4.223375026537, PtO - 9 4.283300141312, 4.353099878152, 4.397125093645, 4.445549801487, PtO - A 4.494125029877, 4.544324943451, 4.620049880193, 4.710724927892, PtO - B 4.798849941923, 4.877074647453, 4.956225202026, 5.121800280593, PtO - C 5.302399780594, 5.486900068122, 5.647275063876, 5.832475445121, PtO - D 5.932499892590, 5.973725100465, 6.000000000000, 8*0.0D+00/ PtO - DATA K_PtO/ 40422 - 1 2.85343308D-05, 6.56664119D-02, 1.65438600D-01, 4.16814507D-01, PtO - 2 1.02881592D+00, 2.41704939D+00, 3.79701557D+00, 5.03413013D+00, PtO - 3 5.72828192D+00, 6.32893711D+00, 6.82041518D+00, 7.28584611D+00, PtO - 4 7.68097714D+00, 8.06279925D+00, 8.38052998D+00, 8.67528483D+00, PtO - 5 9.09772636D+00, 9.53041074D+00, 9.87162830D+00, 1.01684714D+01, PtO - 6 1.05132520D+01, 1.08281278D+01, 1.10838483D+01, 1.13627869D+01, PtO - 7 1.15943588D+01, 1.17619124D+01, 1.18955137D+01, 1.20907013D+01, PtO - 8 1.21515768D+01, 1.22125254D+01, 1.22740805D+01, 1.23564760D+01, PtO - 9 1.24358901D+01, 1.25680830D+01, 1.26824103D+01, 1.28405748D+01, PtO - A 1.30312595D+01, 1.32533000D+01, 1.36108969D+01, 1.40372209D+01, PtO - B 1.44264406D+01, 1.47451003D+01, 1.50416380D+01, 1.55857063D+01, PtO - C 1.60824095D+01, 1.65128941D+01, 1.68427143D+01, 1.71889710D+01, PtO - D 1.73651403D+01, 1.74360577D+01, 1.74808078D+01, 8*0.0D+00/ PtO - DATA TK_PbO/ 40422 - 1 1.000000000000, 1.003275063022, 1.008200197720, 1.020899990471, PbO - 2 1.053399780046, 1.137049887656, 1.236275149517, 1.348124873285, PbO - 3 1.426799880389, 1.506500147494, 1.581499946440, 1.661874899376, PbO - 4 1.819675185081, 1.985900148795, 2.152025060983, 2.318624927757, PbO - 5 2.531975153706, 2.762674836976, 3.051524935170, 3.147924964926, PbO - 6 3.244524953428, 3.391550085079, 3.452500326064, 3.517274960140, PbO - 7 3.606524864730, 3.701950217602, 3.789000144243, 3.850000369506, PbO - 8 3.912350360854, 4.043699788452, 4.095300202661, 4.146575188164, PbO - 9 4.267975035674, 4.354799589885, 4.387124866831, 4.423924954602, PbO - A 4.484799698086, 4.545400030506, 4.602225006917, 4.674024994197, PbO - B 4.751524752387, 4.821124936717, 4.891000172016, 5.049225034677, PbO - C 5.257224751818, 5.494874892834, 5.647724987848, 5.817100043415, PbO - D 5.927049846531, 5.971599992799, 6.000000000000, 8*0.0D+00/ PbO - DATA K_PbO/ 40422 - 1 -5.58271313D-05, 5.75613202D-02, 1.43455814D-01, 3.60887278D-01, PbO - 2 8.91664539D-01, 2.10394619D+00, 3.29784756D+00, 4.39005591D+00, PbO - 3 5.02954977D+00, 5.58946929D+00, 6.04903255D+00, 6.48146090D+00, PbO - 4 7.19059103D+00, 7.79589725D+00, 8.30527150D+00, 8.74695913D+00, PbO - 5 9.22547638D+00, 9.63677895D+00, 1.00163683D+01, 1.01169295D+01, PbO - 6 1.02087885D+01, 1.03431055D+01, 1.04021633D+01, 1.04696739D+01, PbO - 7 1.05695422D+01, 1.06738509D+01, 1.07500250D+01, 1.07870540D+01, PbO - 8 1.08129063D+01, 1.08660913D+01, 1.09058028D+01, 1.09647824D+01, PbO - 9 1.11926591D+01, 1.14377408D+01, 1.15506023D+01, 1.16953116D+01, PbO - A 1.19706597D+01, 1.22766571D+01, 1.25747121D+01, 1.29452286D+01, PbO - B 1.33214606D+01, 1.36327275D+01, 1.39194973D+01, 1.44833681D+01, PbO - C 1.50833377D+01, 1.56377505D+01, 1.59470885D+01, 1.62619963D+01, PbO - D 1.64552741D+01, 1.65316642D+01, 1.65798614D+01, 8*0.0D+00/ PbO - DATA TK_BiO/ 40422 - 1 1.000000000000, 1.003300063665, 1.008300198593, 1.021199995786, BiO - 2 1.054199798603, 1.139099853284, 1.240174755632, 1.354025004194, BiO - 3 1.437500014154, 1.523050053168, 1.604450008368, 1.689775063675, BiO - 4 1.847449851441, 2.015425269199, 2.191874991276, 2.362525176422, BiO - 5 2.519325317172, 2.671724784829, 2.833575268123, 3.035374919371, BiO - 6 3.183275050302, 3.326125051561, 3.435825274725, 3.543499746079, BiO - 7 3.681400060686, 3.822800168125, 3.915649857686, 4.012124881738, BiO - 8 4.103674769110, 4.200099826433, 4.274899641596, 4.343549967559, BiO - 9 4.388650058914, 4.434600329050, 4.482275041594, 4.548249833958, BiO - A 4.606624896672, 4.689074747619, 4.775074620932, 4.846250047361, BiO - B 4.915799833599, 5.074224942945, 5.263349990872, 5.497825357797, BiO - C 5.651524931524, 5.822825161268, 5.929200130718, 5.972449847019, BiO - D 6.000000000000, 10*0.0D+00/ BiO - DATA K_BiO/ 40422 - 1 3.44630587D-05, 5.80474413D-02, 1.45174816D-01, 3.65777136D-01, BiO - 2 9.03715150D-01, 2.12967833D+00, 3.33782360D+00, 4.43837810D+00, BiO - 3 5.10609423D+00, 5.69230222D+00, 6.17430171D+00, 6.61479868D+00, BiO - 4 7.29559655D+00, 7.88748059D+00, 8.41140922D+00, 8.84704215D+00, BiO - 5 9.19162016D+00, 9.47652512D+00, 9.72856507D+00, 9.98045290D+00, BiO - 6 1.01294413D+01, 1.02490775D+01, 1.03248203D+01, 1.03848794D+01, BiO - 7 1.04426692D+01, 1.04864523D+01, 1.05120838D+01, 1.05434654D+01, BiO - 8 1.05899134D+01, 1.06762106D+01, 1.07857890D+01, 1.09349114D+01, BiO - 9 1.10664423D+01, 1.12317127D+01, 1.14348196D+01, 1.17543857D+01, BiO - A 1.20542416D+01, 1.24741399D+01, 1.28853245D+01, 1.31983005D+01, BiO - B 1.34797199D+01, 1.40391050D+01, 1.45873824D+01, 1.51428669D+01, BiO - C 1.54579588D+01, 1.57794353D+01, 1.59678400D+01, 1.60425400D+01, BiO - D 1.60896263D+01, 10*0.0D+00/ BiO - DATA TK_ThO/ 40422 - 1 1.000000000000, 1.003475068161, 1.008900203831, 1.022775028181, ThO - 2 1.058199912575, 1.149325082136, 1.259250198086, 1.381450146032, ThO - 3 1.466650183092, 1.552999789222, 1.634925240214, 1.723474871883, ThO - 4 1.807424908507, 1.898550052308, 1.985400140805, 2.075149852684, ThO - 5 2.230574673404, 2.381174929059, 2.666774670904, 2.776249880821, ThO - 6 2.882649728895, 3.108974832862, 3.227974883535, 3.351850079329, ThO - 7 3.467699757906, 3.546374845700, 3.624075148348, 3.701925212347, ThO - 8 3.778849938620, 3.901724982359, 4.026074856937, 4.104399648539, ThO - 9 4.180075290540, 4.246125149077, 4.310525317945, 4.350825241396, ThO - A 4.391075172319, 4.429675238980, 4.467399760730, 4.546349870136, ThO - B 4.615324843050, 4.694399798635, 4.769375314055, 4.846350030007, ThO - C 4.921124881384, 5.120274950117, 5.491775151893, 5.771450200415, ThO - D 5.912625357044, 5.965750028788, 6.000000000000, 8*0.0D+00/ ThO - DATA K_ThO/ 40422 - 1 -2.14854282D-04, 6.67984625D-02, 1.70425241D-01, 4.30101364D-01, ThO - 2 1.05958513D+00, 2.47982698D+00, 3.87416079D+00, 5.10434967D+00, ThO - 3 5.80612416D+00, 6.41339665D+00, 6.91031136D+00, 7.37693830D+00, ThO - 4 7.76475745D+00, 8.13792278D+00, 8.45675849D+00, 8.75609464D+00, ThO - 5 9.21758756D+00, 9.60951414D+00, 1.02243649D+01, 1.04177753D+01, ThO - 6 1.05866950D+01, 1.09133603D+01, 1.10882573D+01, 1.12811734D+01, ThO - 7 1.14649383D+01, 1.15824322D+01, 1.16843184D+01, 1.17667078D+01, ThO - 8 1.18273975D+01, 1.18901080D+01, 1.19300783D+01, 1.19507341D+01, ThO - 9 1.19706172D+01, 1.19923649D+01, 1.20273326D+01, 1.20634232D+01, ThO - A 1.21161126D+01, 1.21855832D+01, 1.22721042D+01, 1.25018790D+01, ThO - B 1.27324040D+01, 1.30024090D+01, 1.32499961D+01, 1.34905166D+01, ThO - C 1.37102787D+01, 1.42362068D+01, 1.50434696D+01, 1.55530439D+01, ThO - D 1.57913766D+01, 1.58788370D+01, 1.59346934D+01, 8*0.0D+00/ ThO - DATA TK_BOp/ 40422 - 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019974974142, BOp - 2 1.051050001031, 1.130850138034, 1.225974917066, 1.334450035660, BOp - 3 1.407124841818, 1.480225020952, 1.620324895695, 1.766599906419, BOp - 4 1.925050173062, 2.096125079577, 2.274574693722, 2.453400180917, BOp - 5 2.622550407062, 2.758924996269, 2.998450263616, 3.153974907224, BOp - 6 3.325874994315, 3.575724961143, 3.700349881280, 3.809525307154, BOp - 7 3.897874964956, 3.985574777482, 4.122050310311, 4.210050033495, BOp - 8 4.253074698967, 4.294074866773, 4.372925342816, 4.432599902149, BOp - 9 4.489174907989, 4.565824759719, 4.641175139855, 4.743975051009, BOp - A 4.829874964532, 4.909699897269, 4.989924788978, 5.152200071511, BOp - B 5.292074603109, 5.460474975701, 5.625374932272, 5.816424897984, BOp - C 5.926674908440, 5.971450018525, 6.000000000000, 12*0.0D+00/ BOp - DATA K_BOp/ 40422 - 1 -5.95227759D-05, 5.69652180D-02, 1.40894840D-01, 3.55189309D-01, BOp - 2 8.79020956D-01, 2.07862552D+00, 3.27439636D+00, 4.38761692D+00, BOp - 3 5.01284086D+00, 5.56158467D+00, 6.43302628D+00, 7.15282107D+00, BOp - 4 7.78226500D+00, 8.34584346D+00, 8.84726248D+00, 9.28548398D+00, BOp - 5 9.65411211D+00, 9.92339171D+00, 1.03352930D+01, 1.05588125D+01, BOp - 6 1.07676427D+01, 1.10126617D+01, 1.11163938D+01, 1.12017486D+01, BOp - 7 1.12703069D+01, 1.13425970D+01, 1.14798976D+01, 1.15963825D+01, BOp - 8 1.16650737D+01, 1.17407087D+01, 1.19280684D+01, 1.21214963D+01, BOp - 9 1.23518016D+01, 1.27259539D+01, 1.31415032D+01, 1.37443510D+01, BOp - A 1.42436247D+01, 1.46806837D+01, 1.50842996D+01, 1.57891942D+01, BOp - B 1.62929585D+01, 1.68005551D+01, 1.72193299D+01, 1.76372738D+01, BOp - C 1.78557517D+01, 1.79409548D+01, 1.79943742D+01, 12*0.0D+00/ BOp - DATA TK_SiOp/ 40422 - 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020349980728, SiOp - 2 1.052024838399, 1.133200187883, 1.225124902883, 1.340625173166, SiOp - 3 1.476599929596, 1.620674901750, 1.780675102703, 1.945575176972, SiOp - 4 2.035875040072, 2.129850058963, 2.219550155428, 2.303299949533, SiOp - 5 2.538350244203, 2.824899827755, 2.946174950146, 3.071625035378, SiOp - 6 3.318224982711, 3.556500057840, 3.901925024412, 4.002724618945, SiOp - 7 4.104549623593, 4.188574827144, 4.231174787554, 4.271400226417, SiOp - 8 4.378299757766, 4.426474939079, 4.473049962477, 4.520150448264, SiOp - 9 4.577425310978, 4.637124875424, 4.679600220351, 4.723275021477, SiOp - A 4.809300264628, 4.882499679505, 4.953475180725, 5.109974654953, SiOp - B 5.280574850357, 5.462799697219, 5.630699988782, 5.823400068374, SiOp - C 5.929225135990, 5.972449847019, 6.000000000000, 12*0.0D+00/ SiOp - DATA K_SiOp/ 40422 - 1 8.64151662D-06, 5.72248628D-02, 1.41881069D-01, 3.57354429D-01, SiOp - 2 8.84052534D-01, 2.08556520D+00, 3.22566080D+00, 4.39172116D+00, SiOp - 3 5.47178100D+00, 6.36163156D+00, 7.13462445D+00, 7.77772391D+00, SiOp - 4 8.08957918D+00, 8.39592223D+00, 8.67620675D+00, 8.92890154D+00, SiOp - 5 9.58733394D+00, 1.02673715D+01, 1.05096803D+01, 1.07308892D+01, SiOp - 6 1.10846062D+01, 1.13439415D+01, 1.16372017D+01, 1.17168947D+01, SiOp - 7 1.18006757D+01, 1.18785249D+01, 1.19251466D+01, 1.19774787D+01, SiOp - 8 1.21936666D+01, 1.23492221D+01, 1.25412593D+01, 1.27729904D+01, SiOp - 9 1.30908442D+01, 1.34424498D+01, 1.36940328D+01, 1.39477241D+01, SiOp - A 1.44204797D+01, 1.47883947D+01, 1.51143569D+01, 1.57373256D+01, SiOp - B 1.62951667D+01, 1.67877909D+01, 1.71739915D+01, 1.75627570D+01, SiOp - C 1.77590902D+01, 1.78366578D+01, 1.78854130D+01, 12*0.0D+00/ SiOp - DATA TK_POp/ 40422 - 1 1.000000000000, 1.003525069446, 1.009075205359, 1.023200042655, POp - 2 1.059274936389, 1.151950144686, 1.261849922709, 1.383200191481, POp - 3 1.486650180281, 1.607200054434, 1.712525110930, 1.818600160569, POp - 4 1.897575032454, 1.976949936317, 2.143400120796, 2.264450224173, POp - 5 2.374650064526, 2.538275257242, 2.728199844177, 2.859349757698, POp - 6 2.997475419889, 3.154774768010, 3.301599921149, 3.613899956448, POp - 7 3.794424964217, 3.954649988113, 4.057724926774, 4.153325005335, POp - 8 4.196925112637, 4.239074941809, 4.282800228893, 4.323625027739, POp - 9 4.367300270256, 4.413375236849, 4.460000050117, 4.504500003075, POp - A 4.581850313862, 4.662725335157, 4.747675386582, 4.831425250303, POp - B 4.913325240920, 4.996275149036, 5.144525362535, 5.326175062267, POp - C 5.503599815207, 5.650699755730, 5.825474907802, 5.930700185503, POp - D 5.972999945391, 6.000000000000, 9*0.0D+00/ POp - DATA K_POp/ 40422 - 1 2.07595745D-04, 6.09604761D-02, 1.55699511D-01, 3.91895298D-01, POp - 2 9.64429125D-01, 2.25361856D+00, 3.49951668D+00, 4.59682870D+00, POp - 3 5.35439088D+00, 6.08142855D+00, 6.61599731D+00, 7.09005302D+00, POp - 4 7.41511959D+00, 7.72542957D+00, 8.33812393D+00, 8.75708552D+00, POp - 5 9.11926675D+00, 9.61839430D+00, 1.01285010D+01, 1.04316962D+01, POp - 6 1.07067687D+01, 1.09686860D+01, 1.11711434D+01, 1.15116577D+01, POp - 7 1.16834510D+01, 1.18340096D+01, 1.19307849D+01, 1.20207617D+01, POp - 8 1.20632111D+01, 1.21072092D+01, 1.21593338D+01, 1.22187451D+01, POp - 9 1.23005797D+01, 1.24153071D+01, 1.25667159D+01, 1.27444266D+01, POp - A 1.31148234D+01, 1.35483959D+01, 1.40107509D+01, 1.44444515D+01, POp - B 1.48344812D+01, 1.51921773D+01, 1.57451745D+01, 1.63015878D+01, POp - C 1.67530830D+01, 1.70797707D+01, 1.74292918D+01, 1.76251193D+01, POp - D 1.77014349D+01, 1.77495172D+01, 9*0.0D+00/ POp - DATA TK_SOp/ 40422 - 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021299997557, SOp - 2 1.054424803823, 1.139674868302, 1.241649788745, 1.356025052615, SOp - 3 1.434749926712, 1.514449847229, 1.590850181253, 1.674350183602, SOp - 4 1.751700041722, 1.833575023708, 1.982850082223, 2.135550143604, SOp - 5 2.264600257399, 2.415999780724, 2.541524706916, 2.666199765356, SOp - 6 2.993775099189, 3.181150100082, 3.379725047475, 3.529524811761, SOp - 7 3.732475084574, 3.855274612204, 3.987100118911, 4.073650032552, SOp - 8 4.159174985692, 4.233774865900, 4.301724914099, 4.359874672961, SOp - 9 4.412725344160, 4.467174798667, 4.519350330696, 4.695924888043, SOp - A 4.789350077389, 4.887299839524, 4.959125196087, 5.027225087664, SOp - B 5.166924639941, 5.339625066154, 5.512324817921, 5.659549923970, SOp - C 5.832575437526, 5.933400078401, 5.974025164633, 6.000000000000, SOp - D 11*0.0D+00/ SOp - DATA K_SOp/ 40422 - 1 1.83965012D-05, 6.15173091D-02, 1.54794575D-01, 3.89488411D-01, SOp - 2 9.61486137D-01, 2.26394689D+00, 3.55031410D+00, 4.71344584D+00, SOp - 3 5.37721113D+00, 5.95726069D+00, 6.44101878D+00, 6.90289826D+00, SOp - 4 7.27952586D+00, 7.63444838D+00, 8.19145522D+00, 8.66888176D+00, SOp - 5 9.01387614D+00, 9.36229664D+00, 9.61441289D+00, 9.83873192D+00, SOp - 6 1.03242485D+01, 1.05412157D+01, 1.07323220D+01, 1.08579513D+01, SOp - 7 1.10259480D+01, 1.11406644D+01, 1.12718329D+01, 1.13527075D+01, SOp - 8 1.14229202D+01, 1.14796440D+01, 1.15402074D+01, 1.16160693D+01, SOp - 9 1.17201931D+01, 1.18732887D+01, 1.20648256D+01, 1.29331598D+01, SOp - A 1.34342510D+01, 1.39291858D+01, 1.42608047D+01, 1.45491589D+01, SOp - B 1.50675309D+01, 1.55978238D+01, 1.60400869D+01, 1.63688898D+01, SOp - C 1.67163136D+01, 1.69047303D+01, 1.69783696D+01, 1.70248509D+01, SOp - D 11*0.0D+00/ SOp - DATA TK_AsOp/ 40422 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, AsOp - 2 1.051799875930, 1.132825178149, 1.229800009733, 1.339850159556, AsOp - 3 1.414749945243, 1.490374788824, 1.635875095331, 1.781824903558, AsOp - 4 1.933049898474, 2.050850051505, 2.161525185434, 2.368100195922, AsOp - 5 2.520875307531, 2.646450212626, 2.772425069151, 2.889975344434, AsOp - 6 3.183275050302, 3.337474627749, 3.487625152794, 3.620600027949, AsOp - 7 3.751274778311, 3.890525267672, 4.006099922004, 4.094725193593, AsOp - 8 4.179400177359, 4.220275211250, 4.261250008486, 4.341624883090, AsOp - 9 4.381824816195, 4.423899949325, 4.467899829731, 4.508624941462, AsOp - A 4.586849725290, 4.663425219074, 4.746000093217, 4.826500110969, AsOp - B 4.908175140396, 4.991850157204, 5.153250018878, 5.283050164389, AsOp - C 5.428474959133, 5.651399904888, 5.817625108392, 5.931300087865, AsOp - D 5.973074961433, 6.000000000000, 9*0.0D+00/ AsOp - DATA K_AsOp/ 40422 - 1 -7.49406240D-05, 5.73344738D-02, 1.41833798D-01, 3.57182024D-01, AsOp - 2 8.83309017D-01, 2.08731670D+00, 3.28892869D+00, 4.39894801D+00, AsOp - 3 5.03036169D+00, 5.58460588D+00, 6.46361335D+00, 7.16054234D+00, AsOp - 4 7.74894383D+00, 8.14194918D+00, 8.47302280D+00, 9.01761782D+00, AsOp - 5 9.37838968D+00, 9.66263066D+00, 9.94517218D+00, 1.02077349D+01, AsOp - 6 1.08275116D+01, 1.11079701D+01, 1.13433082D+01, 1.15248282D+01, AsOp - 7 1.16846868D+01, 1.18391304D+01, 1.19523917D+01, 1.20244377D+01, AsOp - 8 1.20785027D+01, 1.21014089D+01, 1.21257865D+01, 1.21979778D+01, AsOp - 9 1.22598389D+01, 1.23527619D+01, 1.24853453D+01, 1.26398765D+01, AsOp - A 1.30048249D+01, 1.34113356D+01, 1.38604632D+01, 1.42819178D+01, AsOp - B 1.46801629D+01, 1.50536576D+01, 1.56801377D+01, 1.61066992D+01, AsOp - C 1.65194997D+01, 1.70532151D+01, 1.73968242D+01, 1.76134898D+01, AsOp - D 1.76902154D+01, 1.77389538D+01, 9*0.0D+00/ AsOp - DATA TK_TaOp/ 40422 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, TaOp - 2 1.054024794544, 1.138449836308, 1.240074753387, 1.354875021348, TaOp - 3 1.430999840877, 1.507325160150, 1.654700194925, 1.808424922687, TaOp - 4 1.964400128240, 2.086599769379, 2.205274977639, 2.469550155139, TaOp - 5 2.631974790925, 2.849325235706, 3.040474902332, 3.203925111093, TaOp - 6 3.404999741208, 3.583875236123, 3.666824660661, 3.746125120074, TaOp - 7 3.938924780402, 4.062150071510, 4.120024876574, 4.176849887366, TaOp - 8 4.224300225045, 4.270900305969, 4.352949903587, 4.385975058326, TaOp - 9 4.423374838506, 4.488575013037, 4.551749901636, 4.612175135790, TaOp - A 4.689924604725, 4.771600177853, 4.865174805436, 4.955900132838, TaOp - B 5.176699885894, 5.454599998258, 5.736099887481, 5.895950293726, TaOp - C 5.959400147352, 6.000000000000, 13*0.0D+00/ TaOp - DATA K_TaOp/ 40422 - 1 -5.45191515D-05, 6.20633474D-02, 1.56064667D-01, 3.93585213D-01, TaOp - 2 9.71594891D-01, 2.28603704D+00, 3.59340322D+00, 4.78316791D+00, TaOp - 3 5.43811645D+00, 6.00764090D+00, 6.91148287D+00, 7.65100299D+00, TaOp - 4 8.25787048D+00, 8.66400872D+00, 9.01578535D+00, 9.68991201D+00, TaOp - 5 1.00529923D+01, 1.05030424D+01, 1.08782368D+01, 1.11962296D+01, TaOp - 6 1.15917073D+01, 1.19428154D+01, 1.21049007D+01, 1.22589379D+01, TaOp - 7 1.26203784D+01, 1.28331009D+01, 1.29270831D+01, 1.30164140D+01, TaOp - 8 1.30903751D+01, 1.31654171D+01, 1.33192770D+01, 1.33959841D+01, TaOp - 9 1.34970111D+01, 1.37101416D+01, 1.39505673D+01, 1.41939354D+01, TaOp - A 1.45047471D+01, 1.48144251D+01, 1.51424610D+01, 1.54342970D+01, TaOp - B 1.60549122D+01, 1.66994822D+01, 1.72471631D+01, 1.75282504D+01, TaOp - C 1.76357680D+01, 1.77035949D+01, 13*0.0D+00/ TaOp - DATA TK_FeOm/ 40422 - 1 1.000000000000, 1.003400066234, 1.008675201867, 1.022175013058, FeOm - 2 1.056674870699, 1.145299991761, 1.252400063806, 1.371874936966, FeOm - 3 1.451849845604, 1.531549966717, 1.686424959378, 1.862825125086, FeOm - 4 2.040874821506, 2.150274681810, 2.260750102168, 2.355274593759, FeOm - 5 2.450975006996, 2.571299979065, 2.742900244892, 2.848400031825, FeOm - 6 2.979149685700, 3.096774974246, 3.215475066578, 3.453350192142, FeOm - 7 3.560300355728, 3.662925306529, 3.842024803510, 3.969175086457, FeOm - 8 4.026925033363, 4.087249664612, 4.162250323063, 4.269150275600, FeOm - 9 4.351350159433, 4.440849750782, 4.524424720902, 4.610624798288, FeOm - A 4.772724989877, 4.901574946262, 5.038900155359, 5.181225106762, FeOm - B 5.325724966425, 5.580475038235, 5.860399736412, 6.000000000000, FeOm - C 15*0.0D+00/ FeOm - DATA K_FeOm/ 40422 - 1 -5.20198985D-05, 6.65525982D-02, 1.68931798D-01, 4.25780981D-01, FeOm - 2 1.04980002D+00, 2.46040091D+00, 3.85453377D+00, 5.09447036D+00, FeOm - 3 5.77783041D+00, 6.36462998D+00, 7.29360865D+00, 8.10563979D+00, FeOm - 4 8.75215017D+00, 9.09302923D+00, 9.40770558D+00, 9.65925395D+00, FeOm - 5 9.90030150D+00, 1.01851041D+01, 1.05531430D+01, 1.07545010D+01, FeOm - 6 1.09763823D+01, 1.11508571D+01, 1.13058747D+01, 1.15764909D+01, FeOm - 7 1.16946002D+01, 1.18149817D+01, 1.20681827D+01, 1.23083677D+01, FeOm - 8 1.24397040D+01, 1.25921669D+01, 1.28000723D+01, 1.31151728D+01, FeOm - 9 1.33564704D+01, 1.36062831D+01, 1.38229965D+01, 1.40293781D+01, FeOm - A 1.43772662D+01, 1.46257487D+01, 1.48721898D+01, 1.51141634D+01, FeOm - B 1.53505850D+01, 1.57536374D+01, 1.61853694D+01, 1.63982742D+01, FeOm - C 15*0.0D+00/ FeOm - DATA TK_LiF/ 40422 - 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, LiF - 2 1.051649900950, 1.132425168272, 1.229124990006, 1.338250109885, LiF - 3 1.412199896455, 1.486950187453, 1.630500123177, 1.788799937051, LiF - 4 1.948700029858, 2.069899700935, 2.189849612907, 2.304300156882, LiF - 5 2.407975186595, 2.759175051414, 2.946525022542, 3.167574545599, LiF - 6 3.404399842996, 3.575474905671, 3.667849627753, 3.763174941827, LiF - 7 3.839249990157, 3.893300103341, 3.944349805288, 3.993525139574, LiF - 8 4.041474709027, 4.135200204211, 4.182874966373, 4.232400060792, LiF - 9 4.289375048948, 4.344750219198, 4.426299967843, 4.457875405722, LiF - A 4.495725039063, 4.531350028520, 4.567475100664, 4.610249716635, LiF - B 4.659050013045, 4.712249666991, 4.763950111535, 4.816900005681, LiF - C 4.868625128025, 4.995775041979, 5.085749905743, 5.202775317460, LiF - D 5.260600139149, 5.319124841071, 5.461924730581, 5.534499920546, LiF - E 5.611324941456, 5.732750016141, 5.848875135988, 5.944374796927, LiF - F 5.978124862469, 6.000000000000, 1*0.0D+00/ LiF - DATA K_LiF/ 40422 - 1 4.62128764D-06, 5.69246609D-02, 1.41365666D-01, 3.56134289D-01, LiF - 2 8.80312583D-01, 2.08039049D+00, 3.27900795D+00, 4.38131061D+00, LiF - 3 5.00667893D+00, 5.55699996D+00, 6.42897369D+00, 7.17844954D+00, LiF - 4 7.77712442D+00, 8.15623396D+00, 8.48652524D+00, 8.77142327D+00, LiF - 5 9.00989699D+00, 9.69450448D+00, 9.97725392D+00, 1.02411105D+01, LiF - 6 1.04529697D+01, 1.05678254D+01, 1.06200384D+01, 1.06732309D+01, LiF - 7 1.07266548D+01, 1.07812634D+01, 1.08542351D+01, 1.09492862D+01, LiF - 8 1.10658564D+01, 1.13448299D+01, 1.15005411D+01, 1.16650451D+01, LiF - 9 1.18545399D+01, 1.20401818D+01, 1.23326068D+01, 1.24594108D+01, LiF - A 1.26260121D+01, 1.27982969D+01, 1.29866130D+01, 1.32219143D+01, LiF - B 1.34971033D+01, 1.37940093D+01, 1.40716156D+01, 1.43405447D+01, LiF - C 1.45867002D+01, 1.51223086D+01, 1.54432610D+01, 1.57846077D+01, LiF - D 1.59186531D+01, 1.60310501D+01, 1.62276115D+01, 1.63028927D+01, LiF - E 1.63768991D+01, 1.64956490D+01, 1.66189372D+01, 1.67286299D+01, LiF - F 1.67690613D+01, 1.67956946D+01, 1*0.0D+00/ LiF - DATA TK_BeF/ 40422 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019749970677, BeF - 2 1.050450101113, 1.129275101195, 1.223874866984, 1.330824951344, BeF - 3 1.401000114444, 1.471824828889, 1.606550045345, 1.756925159117, BeF - 4 1.912674923582, 2.070299747518, 2.246550207826, 2.390600242439, BeF - 5 2.526599952619, 2.726325146873, 2.865999981696, 3.055650189852, BeF - 6 3.249375109517, 3.492025211917, 3.581900339729, 3.671799753395, BeF - 7 3.818924863943, 3.932774937176, 4.016925032791, 4.095550162090, BeF - 8 4.151049842503, 4.202150267890, 4.271550202552, 4.325249857236, BeF - 9 4.393650172496, 4.466899845034, 4.508749967671, 4.550600099358, BeF - A 4.608199971895, 4.673174808762, 4.724500283708, 4.777700108336, BeF - B 4.846574990962, 4.916049793454, 5.072500229685, 5.275899823587, BeF - C 5.407700227515, 5.532300219621, 5.678349950043, 5.833100348333, BeF - D 5.932824959688, 5.973850127202, 6.000000000000, 8*0.0D+00/ BeF - DATA K_BeF/ 40422 - 1 -7.65531786D-05, 5.28167527D-02, 1.30459456D-01, 3.28434682D-01, BeF - 2 8.12920348D-01, 1.92465898D+00, 3.04365769D+00, 4.08045182D+00, BeF - 3 4.65398477D+00, 5.16201425D+00, 5.96908191D+00, 6.68142540D+00, BeF - 4 7.26973550D+00, 7.75764680D+00, 8.21903436D+00, 8.55416815D+00, BeF - 5 8.84650812D+00, 9.23590135D+00, 9.47553696D+00, 9.75316305D+00, BeF - 6 9.98262161D+00, 1.02057519D+01, 1.02739469D+01, 1.03373745D+01, BeF - 7 1.04440205D+01, 1.05449192D+01, 1.06374092D+01, 1.07461383D+01, BeF - 8 1.08435801D+01, 1.09528865D+01, 1.11319425D+01, 1.12915905D+01, BeF - 9 1.15206255D+01, 1.18101927D+01, 1.20035015D+01, 1.22174379D+01, BeF - A 1.25364051D+01, 1.29086533D+01, 1.31973851D+01, 1.34837521D+01, BeF - B 1.38297552D+01, 1.41490826D+01, 1.47681106D+01, 1.54096894D+01, BeF - C 1.57554305D+01, 1.60472855D+01, 1.63590047D+01, 1.66649968D+01, BeF - D 1.68527576D+01, 1.69282639D+01, 1.69759144D+01, 8*0.0D+00/ BeF - DATA TK_BF/ 40422 - 1 1.000000000000, 1.003400066234, 1.008650201649, 1.022100011729, BF - 2 1.056474864306, 1.144824980617, 1.250925037380, 1.371399922756, BF - 3 1.450374816324, 1.530200198120, 1.680899854952, 1.847599854476, BF - 4 2.020525372945, 2.142424951661, 2.273149925751, 2.386999889383, BF - 5 2.503649827437, 2.639900319003, 2.794274911512, 2.962824696471, BF - 6 3.177924848381, 3.370825066731, 3.518100051645, 3.655724880133, BF - 7 3.755375050770, 3.857974999556, 3.931824995870, 4.012049894336, BF - 8 4.071725074331, 4.127699628042, 4.166324744693, 4.206600267572, BF - 9 4.286300118377, 4.348650093136, 4.394875434456, 4.436200222530, BF - A 4.500924853626, 4.555800166726, 4.620574996773, 4.679000091705, BF - B 4.751524752387, 4.824224930577, 4.941374872232, 5.108374925790, BF - C 5.311625137745, 5.532775215987, 5.829050083604, 5.931949982091, BF - D 6.000000000000, 10*0.0D+00/ BF - DATA K_BF/ 40422 - 1 -4.26380930D-05, 6.48934243D-02, 1.64276827D-01, 4.14101385D-01, BF - 2 1.02253508D+00, 2.40671195D+00, 3.77903470D+00, 5.03134247D+00, BF - 3 5.71086690D+00, 6.30499115D+00, 7.22363260D+00, 8.00855977D+00, BF - 4 8.64546373D+00, 9.01962166D+00, 9.37374880D+00, 9.65390039D+00, BF - 5 9.92058242D+00, 1.02095714D+01, 1.05066218D+01, 1.07895673D+01, BF - 6 1.10856640D+01, 1.12954332D+01, 1.14260271D+01, 1.15281049D+01, BF - 7 1.15898968D+01, 1.16399478D+01, 1.16645967D+01, 1.16802445D+01, BF - 8 1.16892541D+01, 1.17044323D+01, 1.17240140D+01, 1.17557117D+01, BF - 9 1.18554713D+01, 1.19640744D+01, 1.20613755D+01, 1.21636565D+01, BF - A 1.23621907D+01, 1.25699982D+01, 1.28485301D+01, 1.31104417D+01, BF - B 1.34268415D+01, 1.37216655D+01, 1.41429053D+01, 1.46453409D+01, BF - C 1.51479463D+01, 1.56088375D+01, 1.61462208D+01, 1.63205947D+01, BF - D 1.64337465D+01, 10*0.0D+00/ BF - DATA TK_NaF/ 40422 - 1 1.000000000000, 1.003050057242, 1.007475190767, 1.019049959896, NaF - 2 1.048700147185, 1.124800005315, 1.215650155028, 1.319075144396, NaF - 3 1.387524800329, 1.456874963758, 1.589400149200, 1.733450103434, NaF - 4 1.882400190206, 2.010375165481, 2.144975436765, 2.268100060047, NaF - 5 2.383824978934, 2.740449871320, 3.111950070582, 3.402875101709, NaF - 6 3.521925140738, 3.610449750325, 3.655849905917, 3.700324876025, NaF - 7 3.739874785158, 3.777025064595, 3.822725180814, 3.867200252902, NaF - 8 3.905974944210, 3.944324809758, 3.997025318161, 4.058600110023, NaF - 9 4.112875139736, 4.168824836096, 4.244125054043, 4.317775074192, NaF - A 4.374949995240, 4.424875155132, 4.464400036300, 4.504750055079, NaF - B 4.537975310307, 4.569574757822, 4.635225184823, 4.688899777038, NaF - C 4.745074894469, 4.806700019631, 4.869524981655, 4.992700257669, NaF - D 5.082300423786, 5.176849860615, 5.286975274910, 5.384100040744, NaF - E 5.751674703730, 5.904249862178, 5.962424629225, 6.000000000000, NaF - F 3*0.0D+00/ NaF - DATA K_NaF/ 40422 - 1 -9.15424876D-05, 5.44476899D-02, 1.32947575D-01, 3.34859681D-01, NaF - 2 8.30242631D-01, 1.97013665D+00, 3.11738622D+00, 4.19325612D+00, NaF - 3 4.79523061D+00, 5.33091934D+00, 6.18535620D+00, 6.92009363D+00, NaF - 4 7.52642520D+00, 7.95755496D+00, 8.34606514D+00, 8.65733998D+00, NaF - 5 8.91858914D+00, 9.55937452D+00, 1.00031020D+01, 1.02345370D+01, NaF - 6 1.03064991D+01, 1.03534817D+01, 1.03767558D+01, 1.04008445D+01, NaF - 7 1.04258424D+01, 1.04559530D+01, 1.05091584D+01, 1.05878064D+01, NaF - 8 1.06841651D+01, 1.08054244D+01, 1.10050334D+01, 1.12630870D+01, NaF - 9 1.14935715D+01, 1.17235882D+01, 1.20151961D+01, 1.22836754D+01, NaF - A 1.24899439D+01, 1.26796197D+01, 1.28436657D+01, 1.30285601D+01, NaF - B 1.31947514D+01, 1.33629594D+01, 1.37317040D+01, 1.40370889D+01, NaF - C 1.43475360D+01, 1.46696275D+01, 1.49750590D+01, 1.55093922D+01, NaF - D 1.58527788D+01, 1.61832880D+01, 1.65363406D+01, 1.68246634D+01, NaF - E 1.77586546D+01, 1.80866036D+01, 1.82044843D+01, 1.82787880D+01, NaF - F 3*0.0D+00/ NaF - DATA TK_MgF/ 40422 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019724970292, MgF - 2 1.050400109453, 1.129225099780, 1.223599858719, 1.330374942383, MgF - 3 1.401525124909, 1.473824871788, 1.612300181600, 1.765249875109, MgF - 4 1.920525088248, 2.047074720053, 2.171874752575, 2.298099793933, MgF - 5 2.406124965642, 2.602649929655, 2.746875290716, 2.966599886056, MgF - 6 3.183575116910, 3.338724888465, 3.480499645855, 3.624375093871, MgF - 7 3.721025082341, 3.819799718266, 3.863899966358, 3.905399821747, MgF - 8 3.980449644174, 4.035124885258, 4.089625083582, 4.170100071665, MgF - 9 4.214500063155, 4.263575033034, 4.306350075869, 4.350425303845, MgF - A 4.439924583372, 4.474125186649, 4.511924906045, 4.575699943680, MgF - B 4.641750042936, 4.696925095891, 4.753899887064, 4.818100030737, MgF - C 4.882799744155, 5.010725102746, 5.208300316761, 5.329624987655, MgF - D 5.443849869475, 5.610624798324, 5.797149707211, 5.918599778384, MgF - E 5.968324914881, 6.000000000000, 5*0.0D+00/ MgF - DATA K_MgF/ 40422 - 1 3.37711394D-05, 5.22476873D-02, 1.28893947D-01, 3.23930904D-01, MgF - 2 8.01887392D-01, 1.89974850D+00, 3.00271888D+00, 4.02622456D+00, MgF - 3 4.60102542D+00, 5.11271535D+00, 5.92820085D+00, 6.63802053D+00, MgF - 4 7.21314916D+00, 7.60502222D+00, 7.94337139D+00, 8.25005379D+00, MgF - 5 8.48987801D+00, 8.87703328D+00, 9.12013076D+00, 9.42529131D+00, MgF - 6 9.65936931D+00, 9.79350560D+00, 9.89559761D+00, 9.98126886D+00, MgF - 7 1.00319235D+01, 1.00869059D+01, 1.01174059D+01, 1.01535729D+01, MgF - 8 1.02526554D+01, 1.03674223D+01, 1.05241715D+01, 1.08127464D+01, MgF - 9 1.09837097D+01, 1.11709395D+01, 1.13291652D+01, 1.14877438D+01, MgF - A 1.18151060D+01, 1.19519729D+01, 1.21158786D+01, 1.24219860D+01, MgF - B 1.27620520D+01, 1.30465032D+01, 1.33291205D+01, 1.36275861D+01, MgF - C 1.39049743D+01, 1.43886922D+01, 1.50013749D+01, 1.53192816D+01, MgF - D 1.55898030D+01, 1.59479543D+01, 1.63116210D+01, 1.65333760D+01, MgF - E 1.66214893D+01, 1.66769095D+01, 5*0.0D+00/ MgF - DATA TK_AlF/ 40422 - 1 1.000000000000, 1.003475068161, 1.008900203831, 1.022725026478, AlF - 2 1.058099910360, 1.149150078222, 1.255400127465, 1.376125031350, AlF - 3 1.476924936854, 1.576599843150, 1.679824832297, 1.775625105954, AlF - 4 1.854674995808, 1.933374907002, 2.111274937607, 2.244424976383, AlF - 5 2.375749879747, 2.587899697269, 2.783575086737, 2.982375047101, AlF - 6 3.216549882457, 3.357400074128, 3.496925292254, 3.603299832960, AlF - 7 3.712024709002, 3.779949750826, 3.853149845765, 3.932524880429, AlF - 8 4.005749978682, 4.055775175338, 4.106099773993, 4.201725176369, AlF - 9 4.246325191907, 4.293299697822, 4.353474814564, 4.436375194545, AlF - A 4.467174798667, 4.499975014333, 4.537850330584, 4.572725179415, AlF - B 4.618225178497, 4.669599998887, 4.740274830431, 4.812275042721, AlF - C 4.888825092274, 4.965924993482, 5.140650228928, 5.324549888156, AlF - D 5.508599924040, 5.657350230672, 5.831125167152, 5.932924980334, AlF - E 6.000000000000, 6*0.0D+00/ AlF - DATA K_AlF/ 40422 - 1 -7.20928028D-06, 6.32783629D-02, 1.61145345D-01, 4.05542362D-01, AlF - 2 9.99515052D-01, 2.34161307D+00, 3.62273817D+00, 4.78678246D+00, AlF - 3 5.57577539D+00, 6.23151519D+00, 6.81191457D+00, 7.28281064D+00, AlF - 4 7.63290209D+00, 7.95273196D+00, 8.58844571D+00, 8.99962199D+00, AlF - 5 9.36166895D+00, 9.86657073D+00, 1.02473560D+01, 1.05556659D+01, AlF - 6 1.08340953D+01, 1.09667778D+01, 1.10775645D+01, 1.11497079D+01, AlF - 7 1.12122215D+01, 1.12448410D+01, 1.12748293D+01, 1.13066294D+01, AlF - 8 1.13483524D+01, 1.13923857D+01, 1.14529588D+01, 1.16044360D+01, AlF - 9 1.16831677D+01, 1.17674047D+01, 1.18780728D+01, 1.20544157D+01, AlF - A 1.21351427D+01, 1.22337853D+01, 1.23646713D+01, 1.24995411D+01, AlF - B 1.26902320D+01, 1.29151759D+01, 1.32231587D+01, 1.35212623D+01, AlF - C 1.38145965D+01, 1.40851087D+01, 1.46176796D+01, 1.50853221D+01, AlF - D 1.54872930D+01, 1.57790525D+01, 1.60944610D+01, 1.62701459D+01, AlF - E 1.63831289D+01, 6*0.0D+00/ AlF - DATA TK_SiF/ 40422 - 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020599985156, SiF - 2 1.052674763228, 1.134500221630, 1.238924935227, 1.358875117875, SiF - 3 1.433824907033, 1.514324846002, 1.596099807326, 1.683599904252, SiF - 4 1.790574985780, 1.904400201276, 2.018225083774, 2.135700117129, SiF - 5 2.278624975145, 2.410049861077, 2.593449943279, 2.782225208051, SiF - 6 3.044700028262, 3.278749947135, 3.406575081283, 3.537375343444, SiF - 7 3.666899649200, 3.796899762681, 3.877974677688, 3.961224829484, SiF - 8 4.025449727212, 4.098375038598, 4.156249999199, 4.210624936600, SiF - 9 4.278799941489, 4.328675142942, 4.392050004179, 4.436775130578, SiF - A 4.480499662707, 4.519550375390, 4.556774997043, 4.607375064381, SiF - B 4.663525202491, 4.720425190561, 4.775349679884, 4.844775216708, SiF - C 4.915249921919, 5.072400208134, 5.252099635748, 5.367575280327, SiF - D 5.477524961863, 5.639950342357, 5.817475124210, 5.926524933204, SiF - E 5.971425022812, 6.000000000000, 5*0.0D+00/ SiF - DATA K_SiF/ 40422 - 1 7.93366867D-05, 5.23856689D-02, 1.30381954D-01, 3.28193363D-01, SiF - 2 8.11925704D-01, 1.91085257D+00, 3.07527084D+00, 4.15627037D+00, SiF - 3 4.72512404D+00, 5.26603476D+00, 5.75637091D+00, 6.22830760D+00, SiF - 4 6.74582569D+00, 7.23881428D+00, 7.68387747D+00, 8.10152752D+00, SiF - 5 8.56085777D+00, 8.94095654D+00, 9.40614422D+00, 9.80419009D+00, SiF - 6 1.02291817D+01, 1.05079697D+01, 1.06333088D+01, 1.07489432D+01, SiF - 7 1.08533797D+01, 1.09463198D+01, 1.09959988D+01, 1.10410813D+01, SiF - 8 1.10781248D+01, 1.11401763D+01, 1.12209297D+01, 1.13293050D+01, SiF - 9 1.15032565D+01, 1.16486041D+01, 1.18507824D+01, 1.20093639D+01, SiF - A 1.21830358D+01, 1.23564890D+01, 1.25371304D+01, 1.27998962D+01, SiF - B 1.31008358D+01, 1.34013131D+01, 1.36783503D+01, 1.40045665D+01, SiF - C 1.43070268D+01, 1.48871578D+01, 1.54249553D+01, 1.57193507D+01, SiF - D 1.59724459D+01, 1.63104729D+01, 1.66456297D+01, 1.68391772D+01, SiF - E 1.69167924D+01, 1.69656440D+01, 5*0.0D+00/ SiF - DATA TK_PF/ 40422 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020299979842, PF - 2 1.051849867590, 1.133000182692, 1.229900012656, 1.339225140153, PF - 3 1.412974911707, 1.487375197613, 1.629875108995, 1.786524874042, PF - 4 1.944850156511, 2.065024598193, 2.182424899527, 2.295150054448, PF - 5 2.393925226142, 2.662650351122, 2.785499954362, 2.948225104249, PF - 6 3.122600406463, 3.328200239955, 3.492800267888, 3.650299687491, PF - 7 3.772525016778, 3.883599932508, 3.967249757370, 4.048374837448, PF - 8 4.126399760829, 4.211024869195, 4.273949803811, 4.369974876537, PF - 9 4.433150019547, 4.482500089622, 4.521550189859, 4.558725135570, PF - A 4.608324950389, 4.663425219074, 4.739874793654, 4.815949793127, PF - B 4.942000008076, 5.089099960164, 5.281700086770, 5.499175148701, PF - C 5.650324675824, 5.823025128958, 5.929250141262, 5.972449847019, PF - D 6.000000000000, 10*0.0D+00/ PF - DATA K_PF/ 40422 - 1 -1.10278772D-04, 5.72368550D-02, 1.41644582D-01, 3.57190474D-01, PF - 2 8.83126122D-01, 2.08743277D+00, 3.28652977D+00, 4.38865387D+00, PF - 3 5.01113062D+00, 5.55813494D+00, 6.42365971D+00, 7.16685976D+00, PF - 4 7.76208497D+00, 8.13992730D+00, 8.46512452D+00, 8.74742033D+00, PF - 5 8.97599366D+00, 9.51973216D+00, 9.72903803D+00, 9.96802008D+00, PF - 6 1.01799805D+01, 1.03802568D+01, 1.05092385D+01, 1.06195155D+01, PF - 7 1.07065954D+01, 1.07867424D+01, 1.08424914D+01, 1.08905136D+01, PF - 8 1.09384523D+01, 1.10174187D+01, 1.11152045D+01, 1.13497911D+01, PF - 9 1.15647388D+01, 1.17703529D+01, 1.19573507D+01, 1.21528402D+01, PF - A 1.24318622D+01, 1.27512908D+01, 1.31845912D+01, 1.35857620D+01, PF - B 1.41706972D+01, 1.47391807D+01, 1.53422008D+01, 1.58918724D+01, PF - C 1.62196921D+01, 1.65581970D+01, 1.67527137D+01, 1.68295101D+01, PF - D 1.68778796D+01, 10*0.0D+00/ PF - DATA TK_SF/ 40422 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, SF - 2 1.050625071922, 1.129825116762, 1.224224877504, 1.331024955327, SF - 3 1.401975133878, 1.474424883062, 1.616174814625, 1.770149973468, SF - 4 1.918050020187, 2.074824849507, 2.212399620851, 2.326700170056, SF - 5 2.441374870402, 2.684575318190, 2.793099667856, 2.911225097345, SF - 6 3.155549846184, 3.365974959003, 3.492975238248, 3.617725249777, SF - 7 3.741625127274, 3.879475004720, 3.967174770953, 4.056999965359, SF - 8 4.139800299191, 4.216724864932, 4.273299914801, 4.328475175886, SF - 9 4.411475165334, 4.472724894704, 4.516550080880, 4.554350167305, SF - A 4.604899550295, 4.653250037816, 4.693100021480, 4.733599892515, SF - B 4.814249708216, 4.941574915702, 5.088074734709, 5.284199975167, SF - C 5.500424946255, 5.650624739749, 5.822625193579, 5.929125114903, SF - D 5.972399855594, 6.000000000000, 9*0.0D+00/ SF - DATA K_SF/ 40422 - 1 5.89403885D-05, 5.63020408D-02, 1.38201197D-01, 3.47441390D-01, SF - 2 8.60314011D-01, 2.03666664D+00, 3.21104804D+00, 4.29862421D+00, SF - 3 4.90641805D+00, 5.44916675D+00, 6.32760861D+00, 7.07302340D+00, SF - 4 7.64123917D+00, 8.12841003D+00, 8.48574051D+00, 8.74852902D+00, SF - 5 8.99012154D+00, 9.44081994D+00, 9.61396398D+00, 9.78237906D+00, SF - 6 1.00703661D+01, 1.02666662D+01, 1.03697126D+01, 1.04645921D+01, SF - 7 1.05553359D+01, 1.06525392D+01, 1.07117303D+01, 1.07717754D+01, SF - 8 1.08340725D+01, 1.09149896D+01, 1.10044725D+01, 1.11285605D+01, SF - 9 1.13993717D+01, 1.16706214D+01, 1.19020212D+01, 1.21228957D+01, SF - A 1.24388371D+01, 1.27498256D+01, 1.30040898D+01, 1.32555436D+01, SF - B 1.37254088D+01, 1.43725560D+01, 1.49868743D+01, 1.56437260D+01, SF - C 1.62191942D+01, 1.65587009D+01, 1.69072502D+01, 1.71075656D+01, SF - D 1.71863271D+01, 1.72358674D+01, 9*0.0D+00/ SF - DATA TK_KF/ 40422 - 1 1.000000000000, 1.003075057884, 1.007575192264, 1.019299963746, KF - 2 1.049300160565, 1.126375032324, 1.218400062245, 1.322850158144, KF - 3 1.391624903121, 1.460675046566, 1.594349894877, 1.744024872578, KF - 4 1.896225004179, 2.014100145727, 2.134125049164, 2.245399964233, KF - 5 2.357375052147, 2.570449797130, 3.079525022803, 3.317275052603, KF - 6 3.486199905039, 3.567225046465, 3.648749818885, 3.709350140818, KF - 7 3.779999742290, 3.832125381280, 3.872075322230, 3.912325355358, KF - 8 3.960774909291, 4.015950186622, 4.089425040149, 4.165499880786, KF - 9 4.234849682773, 4.301474957030, 4.370700024334, 4.432799944839, KF - A 4.472724894704, 4.515050339196, 4.568050013587, 4.643700169543, KF - B 4.701825202039, 4.765225301395, 4.831175196838, 4.897250075134, KF - C 5.028499984166, 5.189524669742, 5.417974638430, 5.660925051211, KF - D 5.838499827162, 5.938299862270, 5.975775248746, 6.000000000000, KF - E 7*0.0D+00/ KF - DATA K_KF/ 40422 - 1 9.59330337D-05, 5.46668039D-02, 1.33886159D-01, 3.36803914D-01, KF - 2 8.33844599D-01, 1.97726243D+00, 3.12593598D+00, 4.19796932D+00, KF - 3 4.79419423D+00, 5.32017006D+00, 6.17005344D+00, 6.91976790D+00, KF - 4 7.52530498D+00, 7.91538159D+00, 8.25921574D+00, 8.53940846D+00, KF - 5 8.78992018D+00, 9.19227746D+00, 9.84014126D+00, 1.00315527D+01, KF - 6 1.01356470D+01, 1.01788726D+01, 1.02237811D+01, 1.02666028D+01, KF - 7 1.03453113D+01, 1.04379090D+01, 1.05335416D+01, 1.06504158D+01, KF - 8 1.08119227D+01, 1.10112634D+01, 1.12818185D+01, 1.15524348D+01, KF - 9 1.17858780D+01, 1.20005222D+01, 1.22235206D+01, 1.24406634D+01, KF - A 1.25985252D+01, 1.27865159D+01, 1.30509353D+01, 1.34631596D+01, KF - B 1.37850658D+01, 1.41247903D+01, 1.44577387D+01, 1.47681512D+01, KF - C 1.53198662D+01, 1.58976115D+01, 1.65746975D+01, 1.71631958D+01, KF - D 1.75346296D+01, 1.77279056D+01, 1.77981703D+01, 1.78429913D+01, KF - E 7*0.0D+00/ KF - DATA TK_CaF/ 40422 - 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019424965671, CaF - 2 1.049650168369, 1.127275047230, 1.219999800085, 1.325424833802, CaF - 3 1.395399979863, 1.466375177453, 1.602299949090, 1.751500035305, CaF - 4 1.902650137509, 2.012599823488, 2.131674824672, 2.240674927773, CaF - 5 2.347274874494, 2.654249848731, 2.852474952425, 3.054950288429, CaF - 6 3.280724898247, 3.374275127538, 3.469950241027, 3.568499938115, CaF - 7 3.676624905114, 3.756299902322, 3.838824902674, 3.899124761835, CaF - 8 3.960799904857, 4.020950315096, 4.071274979958, 4.128224742242, CaF - 9 4.187025089335, 4.255575038314, 4.318549946675, 4.370650013461, CaF - A 4.432274919338, 4.472199899711, 4.516525085185, 4.568699904572, CaF - B 4.640975173566, 4.695074711372, 4.754950107892, 4.819774725915, CaF - C 4.885150193555, 5.016950003427, 5.207825389171, 5.329400025435, CaF - D 5.445799854413, 5.615949980862, 5.802624795293, 5.920849941155, CaF - E 5.969225104191, 6.000000000000, 5*0.0D+00/ CaF - DATA K_CaF/ 40422 - 1 -1.95134039D-05, 5.13371605D-02, 1.25700123D-01, 3.16339691D-01, CaF - 2 7.83813513D-01, 1.85887562D+00, 2.93966549D+00, 3.95056144D+00, CaF - 3 4.51740188D+00, 5.02217796D+00, 5.82896843D+00, 6.52975622D+00, CaF - 4 7.09857894D+00, 7.44770114D+00, 7.78056000D+00, 8.05345956D+00, CaF - 5 8.29641528D+00, 8.88069446D+00, 9.17243534D+00, 9.41016577D+00, CaF - 6 9.61787632D+00, 9.68984680D+00, 9.75745079D+00, 9.82626128D+00, CaF - 7 9.91667903D+00, 1.00099350D+01, 1.01493617D+01, 1.02907126D+01, CaF - 8 1.04740287D+01, 1.06820467D+01, 1.08661712D+01, 1.10732909D+01, CaF - 9 1.12773664D+01, 1.14988370D+01, 1.16899191D+01, 1.18464481D+01, CaF - A 1.20448823D+01, 1.21903985D+01, 1.23733742D+01, 1.26170049D+01, CaF - B 1.29862281D+01, 1.32677140D+01, 1.35699134D+01, 1.38779672D+01, CaF - C 1.41654637D+01, 1.46766601D+01, 1.52838010D+01, 1.56094696D+01, CaF - D 1.58888482D+01, 1.62550638D+01, 1.66163155D+01, 1.68298335D+01, CaF - E 1.69146052D+01, 1.69678608D+01, 5*0.0D+00/ CaF - DATA TK_ScF/ 40422 - 1 1.000000000000, 1.003375065592, 1.008600201212, 1.021975009515, ScF - 2 1.056174854717, 1.144199964952, 1.249675009156, 1.367349828291, ScF - 3 1.450949827738, 1.536274872297, 1.619549881336, 1.709900046487, ScF - 4 1.787349894697, 1.871574913115, 1.951799836058, 2.035424943257, ScF - 5 2.195049721956, 2.339875137483, 2.559125231691, 2.738275056150, ScF - 6 2.914874970430, 3.096874957675, 3.422124733303, 3.544374933750, ScF - 7 3.629875094561, 3.710849898387, 3.799024981961, 3.918424760613, ScF - 8 4.087149681616, 4.187475014438, 4.281825134828, 4.352574967176, ScF - 9 4.428149910579, 4.489999763548, 4.528250027396, 4.565274646071, ScF - A 4.614799808642, 4.670150060937, 4.740874956912, 4.810925262734, ScF - B 4.897500031262, 4.986825035852, 5.148749825745, 5.330500028441, ScF - C 5.509725152858, 5.655399809473, 5.827775282359, 5.931849998364, ScF - D 5.973425036297, 6.000000000000, 9*0.0D+00/ ScF - DATA K_ScF/ 40422 - 1 1.56915316D-05, 6.36035259D-02, 1.61146982D-01, 4.05979801D-01, ScF - 2 1.00151147D+00, 2.35221519D+00, 3.67993100D+00, 4.86622830D+00, ScF - 3 5.55986239D+00, 6.16569637D+00, 6.67567646D+00, 7.15598140D+00, ScF - 4 7.51958393D+00, 7.87553967D+00, 8.18453495D+00, 8.48193705D+00, ScF - 5 8.99510689D+00, 9.41005638D+00, 9.95404207D+00, 1.03212552D+01, ScF - 6 1.06170326D+01, 1.08618940D+01, 1.11846262D+01, 1.12796636D+01, ScF - 7 1.13454179D+01, 1.14138087D+01, 1.15000257D+01, 1.16369929D+01, ScF - 8 1.18645198D+01, 1.20174564D+01, 1.21727550D+01, 1.23024038D+01, ScF - 9 1.24730185D+01, 1.26589404D+01, 1.28002617D+01, 1.29547778D+01, ScF - A 1.31811832D+01, 1.34468649D+01, 1.37842888D+01, 1.41013271D+01, ScF - B 1.44610029D+01, 1.47944373D+01, 1.53146568D+01, 1.57999699D+01, ScF - C 1.62081046D+01, 1.65045703D+01, 1.68273316D+01, 1.70115526D+01, ScF - D 1.70833956D+01, 1.71288603D+01, 9*0.0D+00/ ScF - DATA TK_MnF/ 40422 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, MnF - 2 1.050600076092, 1.129750114639, 1.224349881261, 1.331374962296, MnF - 3 1.402675147980, 1.475074895541, 1.613425039264, 1.765199873949, MnF - 4 1.919550062862, 2.032175197150, 2.154099897345, 2.266475103995, MnF - 5 2.373375270818, 2.708425301777, 2.895150426374, 3.084525129768, MnF - 6 3.325199839750, 3.409799865890, 3.496300163363, 3.584850069890, MnF - 7 3.670100042239, 3.778999913012, 3.832400440104, 3.888074928849, MnF - 8 3.955975143065, 4.022250099586, 4.113050109973, 4.163975132521, MnF - 9 4.216324936550, 4.275074640629, 4.334200182902, 4.382949796208, MnF - A 4.424900160409, 4.459650108687, 4.493950059511, 4.532975197861, MnF - B 4.566299857870, 4.649324730788, 4.704475015388, 4.761025049322, MnF - C 4.829075086030, 4.898524853745, 5.037250335973, 5.224350235775, MnF - D 5.344675200463, 5.457550437035, 5.623800201797, 5.806725020971, MnF - E 5.922599679341, 5.969900246174, 6.000000000000, 4*0.0D+00/ MnF - DATA K_MnF/ 40422 - 1 -4.30715818D-05, 5.47566957D-02, 1.34555634D-01, 3.38438385D-01, MnF - 2 8.37840894D-01, 1.98393300D+00, 3.13171403D+00, 4.19500619D+00, MnF - 3 4.79106049D+00, 5.32059280D+00, 6.16113046D+00, 6.88647383D+00, MnF - 4 7.47402383D+00, 7.83410829D+00, 8.17638498D+00, 8.45849542D+00, MnF - 5 8.70276603D+00, 9.33442554D+00, 9.60361444D+00, 9.82515820D+00, MnF - 6 1.00487856D+01, 1.01155970D+01, 1.01794547D+01, 1.02431588D+01, MnF - 7 1.03093195D+01, 1.04196793D+01, 1.04934104D+01, 1.05889498D+01, MnF - 8 1.07334543D+01, 1.09020582D+01, 1.11646062D+01, 1.13198838D+01, MnF - 9 1.14803916D+01, 1.16586595D+01, 1.18369357D+01, 1.19881152D+01, MnF - A 1.21276101D+01, 1.22543887D+01, 1.23924980D+01, 1.25664770D+01, MnF - B 1.27277841D+01, 1.31592942D+01, 1.34491858D+01, 1.37358887D+01, MnF - C 1.40593540D+01, 1.43626542D+01, 1.48922205D+01, 1.54767546D+01, MnF - D 1.57947245D+01, 1.60628536D+01, 1.64183101D+01, 1.67709924D+01, MnF - E 1.69798371D+01, 1.70626136D+01, 1.71146457D+01, 4*0.0D+00/ MnF - DATA TK_NiF/ 40422 - 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020824989142, NiF - 2 1.053199775406, 1.136325010359, 1.231050045077, 1.349424902573, NiF - 3 1.487400198210, 1.633825208923, 1.785824856516, 1.951549831480, NiF - 4 2.102574950842, 2.251524752695, 2.401774988353, 2.573525065976, NiF - 5 2.933750155483, 3.237600184437, 3.448425061262, 3.561400174200, NiF - 6 3.669549968921, 3.770250421427, 3.865024790066, 4.058775146672, NiF - 7 4.149924638142, 4.222124901539, 4.290924786646, 4.330049935694, NiF - 8 4.368725097876, 4.424900160409, 4.474925353475, 4.515550253091, NiF - 9 4.554825268625, 4.607150014069, 4.671599814479, 4.731499864560, NiF - A 4.793449746944, 4.866775153342, 4.940574698352, 5.108874841153, NiF - B 5.289949958732, 5.513149937963, 5.658225143146, 5.822100132452, NiF - C 5.929350162349, 5.972474842731, 6.000000000000, 12*0.0D+00/ NiF - DATA K_NiF/ 40422 - 1 6.05121941D-05, 6.42878482D-02, 1.60279994D-01, 4.03997316D-01, NiF - 2 9.97613626D-01, 2.34911223D+00, 3.63087700D+00, 4.92404221D+00, NiF - 3 6.10010246D+00, 7.06172995D+00, 7.83832056D+00, 8.51036955D+00, NiF - 4 9.01953584D+00, 9.45930644D+00, 9.85760669D+00, 1.02651135D+01, NiF - 5 1.09726973D+01, 1.14425747D+01, 1.17085384D+01, 1.18328689D+01, NiF - 6 1.19424619D+01, 1.20397666D+01, 1.21330549D+01, 1.23748223D+01, NiF - 7 1.25378750D+01, 1.26933685D+01, 1.28597988D+01, 1.29620155D+01, NiF - 8 1.30699062D+01, 1.32447801D+01, 1.34272372D+01, 1.35983110D+01, NiF - 9 1.37825520D+01, 1.40490750D+01, 1.43907967D+01, 1.47032955D+01, NiF - A 1.50100204D+01, 1.53455717D+01, 1.56525631D+01, 1.62512646D+01, NiF - B 1.67745471D+01, 1.73053215D+01, 1.76057974D+01, 1.79172728D+01, NiF - C 1.81094887D+01, 1.81847511D+01, 1.82322597D+01, 12*0.0D+00/ NiF - DATA TK_CuF/ 40422 - 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019974974142, CuF - 2 1.051025005202, 1.130850138034, 1.226174920404, 1.334175028473, CuF - 3 1.406175000292, 1.478924986563, 1.618174854637, 1.772025035334, CuF - 4 1.928324793525, 2.040299918696, 2.161225121163, 2.272500031588, CuF - 5 2.377774640774, 2.717599768008, 2.908725047777, 3.228724753230, CuF - 6 3.390575256570, 3.537225312889, 3.653450002704, 3.754349972288, CuF - 7 3.837874707122, 3.921574823419, 3.997650394664, 4.087274660361, CuF - 8 4.135650126525, 4.184025215314, 4.245925106246, 4.312974914333, CuF - 9 4.385700104118, 4.427649802907, 4.471200072799, 4.512124872412, CuF - A 4.552299807074, 4.607500092333, 4.671474835725, 4.725050382034, CuF - B 4.780399818218, 4.849425254747, 4.919700009371, 5.075900002341, CuF - C 5.260950078817, 5.382899782186, 5.499075164190, 5.651049830309, CuF - D 5.821049918981, 5.928650014740, 5.972224885608, 6.000000000000, CuF - E 7*0.0D+00/ CuF - DATA K_CuF/ 40422 - 1 4.11958308D-06, 5.74897068D-02, 1.42097167D-01, 3.58119892D-01, CuF - 2 8.85749157D-01, 2.09529996D+00, 3.30268065D+00, 4.41946007D+00, CuF - 3 5.04409891D+00, 5.59511966D+00, 6.46869497D+00, 7.22401325D+00, CuF - 4 7.83156764D+00, 8.19588355D+00, 8.54087153D+00, 8.82429878D+00, CuF - 5 9.06795976D+00, 9.71187140D+00, 9.98471351D+00, 1.03247530D+01, CuF - 6 1.04553733D+01, 1.05630612D+01, 1.06510052D+01, 1.07303971D+01, CuF - 7 1.07948319D+01, 1.08579405D+01, 1.09222000D+01, 1.10304055D+01, CuF - 8 1.11139774D+01, 1.12182632D+01, 1.13791368D+01, 1.15802491D+01, CuF - 9 1.18258361D+01, 1.19848147D+01, 1.21691393D+01, 1.23634941D+01, CuF - A 1.25736638D+01, 1.28853061D+01, 1.32593521D+01, 1.35677298D+01, CuF - B 1.38727194D+01, 1.42280824D+01, 1.45597919D+01, 1.51965074D+01, CuF - C 1.58053650D+01, 1.61423801D+01, 1.64282636D+01, 1.67633609D+01, CuF - D 1.71007081D+01, 1.72996166D+01, 1.73776783D+01, 1.74267861D+01, CuF - E 7*0.0D+00/ CuF - DATA TK_ZnF/ 40422 - 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019324964131, ZnF - 2 1.049375162237, 1.126625036464, 1.218475049956, 1.322825161996, ZnF - 3 1.392224920676, 1.462275094795, 1.596824821782, 1.745549906402, ZnF - 4 1.897350027780, 2.023074931140, 2.159374966499, 2.283250144244, ZnF - 5 2.406875129174, 2.581825303134, 2.769625391100, 3.259100031194, ZnF - 6 3.394400330818, 3.510675113226, 3.729174689247, 3.821975106758, ZnF - 7 3.915124941992, 3.956925348882, 3.997200355627, 4.070374791210, ZnF - 8 4.120950074701, 4.171099897945, 4.252599590774, 4.290049932882, ZnF - 9 4.330124952204, 4.387949903984, 4.449774838681, 4.510500145679, ZnF - A 4.565999795880, 4.645975280594, 4.702275295097, 4.765325284772, ZnF - B 4.831800330502, 4.898574845085, 5.029674795483, 5.221475018739, ZnF - C 5.340600042414, 5.451975234573, 5.620324962502, 5.806850000238, ZnF - D 5.922424671131, 5.969825230398, 6.000000000000, 8*0.0D+00/ ZnF - DATA K_ZnF/ 40422 - 1 -4.80438803D-05, 5.22860667D-02, 1.27646492D-01, 3.20695687D-01, ZnF - 2 7.94430062D-01, 1.88528985D+00, 2.97776254D+00, 4.00008131D+00, ZnF - 3 4.57496530D+00, 5.08476266D+00, 5.90260798D+00, 6.61756417D+00, ZnF - 4 7.20065949D+00, 7.60332680D+00, 7.98118199D+00, 8.28551984D+00, ZnF - 5 8.55961824D+00, 8.90160436D+00, 9.21028304D+00, 9.77296666D+00, ZnF - 6 9.88336729D+00, 9.96721287D+00, 1.01004134D+01, 1.01492021D+01, ZnF - 7 1.02000350D+01, 1.02275808D+01, 1.02608150D+01, 1.03539190D+01, ZnF - 8 1.04588426D+01, 1.06048133D+01, 1.09174876D+01, 1.10794481D+01, ZnF - 9 1.12581752D+01, 1.15227911D+01, 1.18212692D+01, 1.21433807D+01, ZnF - A 1.24658849D+01, 1.29551847D+01, 1.32955225D+01, 1.36576654D+01, ZnF - B 1.40111930D+01, 1.43358411D+01, 1.48919232D+01, 1.55506292D+01, ZnF - C 1.58914456D+01, 1.61753930D+01, 1.65570795D+01, 1.69325878D+01, ZnF - D 1.71477713D+01, 1.72330738D+01, 1.72866060D+01, 8*0.0D+00/ ZnF - DATA TK_GaF/ 40422 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021099994014, GaF - 2 1.053899791644, 1.138149828472, 1.239599819991, 1.354225008231, GaF - 3 1.430349824424, 1.506150142125, 1.650025098376, 1.807174900994, GaF - 4 1.971274829329, 2.130799963805, 2.296824778328, 2.465849997850, GaF - 5 2.605274605505, 2.714425037504, 2.950374891691, 3.107650059802, GaF - 6 3.280149775906, 3.511350003243, 3.708675250303, 3.785649982463, GaF - 7 3.870099913649, 3.934350294684, 3.996825275342, 4.037975303395, GaF - 8 4.079624996256, 4.140650230080, 4.201275079464, 4.241525117464, GaF - 9 4.285049854105, 4.321675044914, 4.358974819495, 4.432724928830, GaF - A 4.462449635981, 4.494125029877, 4.531625089373, 4.567400085166, GaF - B 4.615449869591, 4.669124894927, 4.736925068669, 4.805800174627, GaF - C 4.876624725092, 4.946625050648, 5.123200308884, 5.295574988802, GaF - D 5.505450038212, 5.653474976959, 5.823725015869, 5.929650225610, GaF - E 5.972624865181, 6.000000000000, 5*0.0D+00/ GaF - DATA K_GaF/ 40422 - 1 5.19123441D-05, 5.97365482D-02, 1.50058528D-01, 3.77423066D-01, GaF - 2 9.31778220D-01, 2.19362399D+00, 3.45067277D+00, 4.59664328D+00, GaF - 3 5.22931719D+00, 5.77644004D+00, 6.63318629D+00, 7.36437567D+00, GaF - 4 7.96845025D+00, 8.44910749D+00, 8.87543785D+00, 9.26059692D+00, GaF - 5 9.55635073D+00, 9.77742450D+00, 1.02118885D+01, 1.04558962D+01, GaF - 6 1.06777310D+01, 1.09074114D+01, 1.10490645D+01, 1.10907115D+01, GaF - 7 1.11292231D+01, 1.11588150D+01, 1.11975450D+01, 1.12341413D+01, GaF - 8 1.12832870D+01, 1.13776779D+01, 1.14910770D+01, 1.15720007D+01, GaF - 9 1.16615796D+01, 1.17382428D+01, 1.18188209D+01, 1.19978486D+01, GaF - A 1.20832787D+01, 1.21858183D+01, 1.23234810D+01, 1.24697479D+01, GaF - B 1.26826325D+01, 1.29306386D+01, 1.32411921D+01, 1.35404852D+01, GaF - C 1.38256348D+01, 1.40844894D+01, 1.46487856D+01, 1.51055369D+01, GaF - D 1.55774550D+01, 1.58729006D+01, 1.61870821D+01, 1.63725464D+01, GaF - E 1.64460818D+01, 1.64924754D+01, 5*0.0D+00/ GaF - DATA TK_GeF/ 40422 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, GeF - 2 1.050525088603, 1.129525108271, 1.224524886520, 1.331849971755, GeF - 3 1.402700148499, 1.474399882592, 1.612175179346, 1.765874889605, GeF - 4 1.910774858850, 2.196124939636, 2.299375063546, 2.407700232249, GeF - 5 2.533125165896, 2.671149883852, 2.870324960196, 3.077350322049, GeF - 6 3.276850013582, 3.400524740486, 3.528400005915, 3.668249708028, GeF - 7 3.778100066662, 3.859074817535, 3.943999867877, 4.010275192496, GeF - 8 4.068824895545, 4.122550398267, 4.158850040767, 4.194574771032, GeF - 9 4.256324909032, 4.321900090158, 4.386175025022, 4.436450182551, GeF - A 4.483049995994, 4.521775148329, 4.557724919487, 4.608299954690, GeF - B 4.663450214928, 4.720425190561, 4.775624738836, 4.844350126851, GeF - C 4.914050120222, 5.069524773132, 5.246250146978, 5.472999947452, GeF - D 5.636200026725, 5.818624938758, 5.926974858912, 5.971599992799, GeF - E 6.000000000000, 6*0.0D+00/ GeF - DATA K_GeF/ 40422 - 1 7.82079665D-05, 5.28145592D-02, 1.30227137D-01, 3.28023139D-01, GeF - 2 8.11822096D-01, 1.92244609D+00, 3.04202782D+00, 4.07797485D+00, GeF - 3 4.65405443D+00, 5.16509054D+00, 5.98279061D+00, 6.70117500D+00, GeF - 4 7.24464516D+00, 8.08070654D+00, 8.34381901D+00, 8.61300432D+00, GeF - 5 8.91929352D+00, 9.24339185D+00, 9.66500024D+00, 1.00252252D+01, GeF - 6 1.02976549D+01, 1.04375123D+01, 1.05651895D+01, 1.06882054D+01, GeF - 7 1.07707309D+01, 1.08210172D+01, 1.08646997D+01, 1.08999013D+01, GeF - 8 1.09452166D+01, 1.10123732D+01, 1.10764878D+01, 1.11548312D+01, GeF - 9 1.13196086D+01, 1.15206809D+01, 1.17353915D+01, 1.19202404D+01, GeF - A 1.21123935D+01, 1.22904478D+01, 1.24698462D+01, 1.27385929D+01, GeF - B 1.30402409D+01, 1.33470841D+01, 1.36310803D+01, 1.39609007D+01, GeF - C 1.42672548D+01, 1.48578384D+01, 1.54051274D+01, 1.59741835D+01, GeF - D 1.63225348D+01, 1.66730104D+01, 1.68676506D+01, 1.69455914D+01, GeF - E 1.69946111D+01, 6*0.0D+00/ GeF - DATA TK_AsF/ 40422 - 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, AsF - 2 1.052274796699, 1.134000208651, 1.231775065445, 1.342525195783, AsF - 3 1.415274956031, 1.487950125328, 1.621374913860, 1.773625069414, AsF - 4 1.945725181819, 2.067475120382, 2.187175033812, 2.302899866594, AsF - 5 2.407350232745, 2.713124757015, 2.852200000431, 2.994699945268, AsF - 6 3.269775412036, 3.443399970846, 3.576025027710, 3.697500249448, AsF - 7 3.772200074213, 3.859974668610, 3.931200108015, 4.008899999595, AsF - 8 4.082500453389, 4.195474804359, 4.270575357678, 4.346475027066, AsF - 9 4.423874944048, 4.463099756615, 4.503324758656, 4.552474776986, AsF - A 4.616024991683, 4.670500001447, 4.748425262609, 4.830500052480, AsF - B 4.898124923020, 4.963349803202, 5.117550288479, 5.291349724291, AsF - C 5.507724746071, 5.657375236072, 5.826875196392, 5.930675189572, AsF - D 5.973024950739, 6.000000000000, 9*0.0D+00/ AsF - DATA K_AsF/ 40422 - 1 1.33612280D-05, 5.71635842D-02, 1.42603185D-01, 3.58664247D-01, AsF - 2 8.87057314D-01, 2.09405437D+00, 3.29652884D+00, 4.40384695D+00, AsF - 3 5.01258537D+00, 5.54342720D+00, 6.35378330D+00, 7.07528884D+00, AsF - 4 7.69858072D+00, 8.05079574D+00, 8.34774410D+00, 8.60235464D+00, AsF - 5 8.81175285D+00, 9.33142587D+00, 9.52306635D+00, 9.69242426D+00, AsF - 6 9.95397561D+00, 1.00848833D+01, 1.01766841D+01, 1.02621145D+01, AsF - 7 1.03147440D+01, 1.03705598D+01, 1.04047491D+01, 1.04264899D+01, AsF - 8 1.04352779D+01, 1.04548800D+01, 1.04990604D+01, 1.05904136D+01, AsF - 9 1.07514193D+01, 1.08668643D+01, 1.10120863D+01, 1.12245201D+01, AsF - A 1.15406849D+01, 1.18285288D+01, 1.22365041D+01, 1.26390947D+01, AsF - B 1.29434517D+01, 1.32133324D+01, 1.37687196D+01, 1.42839377D+01, AsF - C 1.48123832D+01, 1.51288214D+01, 1.54551573D+01, 1.56428946D+01, AsF - D 1.57174332D+01, 1.57643687D+01, 9*0.0D+00/ AsF - DATA TK_SeF/ 40422 - 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019949973757, SeF - 2 1.051000009372, 1.130725135634, 1.225724912895, 1.334075025860, SeF - 3 1.404550186948, 1.475324901124, 1.609350118933, 1.757850183293, SeF - 4 1.922050124802, 2.097174903355, 2.272350056899, 2.431750000200, SeF - 5 2.613899953426, 2.785850029703, 3.033725060933, 3.174975189802, SeF - 6 3.357975008958, 3.620975108160, 3.845300219721, 3.932474879240, SeF - 7 4.020675360685, 4.102250007762, 4.181525048169, 4.226725088583, SeF - 8 4.271750170731, 4.368100208545, 4.454874945553, 4.499250134430, SeF - 9 4.540999799298, 4.608724881567, 4.661650199718, 4.716049976525, SeF - A 4.769700381801, 4.841924836788, 4.913775166004, 5.081975352885, SeF - B 5.270125427916, 5.392249966924, 5.505150087662, 5.663400234748, SeF - C 5.815299655598, 5.926774891931, 5.971599992799, 6.000000000000, SeF - D 11*0.0D+00/ SeF - DATA K_SeF/ 40422 - 1 -1.62101946D-06, 5.60935142D-02, 1.38656079D-01, 3.49038098D-01, SeF - 2 8.64018945D-01, 2.04356157D+00, 3.21956401D+00, 4.31535821D+00, SeF - 3 4.91441962D+00, 5.44167326D+00, 6.27443639D+00, 7.00325147D+00, SeF - 4 7.64055990D+00, 8.18729580D+00, 8.64501616D+00, 9.00919868D+00, SeF - 5 9.37399623D+00, 9.66955660D+00, 1.00275583D+01, 1.02069675D+01, SeF - 6 1.04195008D+01, 1.06931047D+01, 1.09084701D+01, 1.09890420D+01, SeF - 7 1.10701928D+01, 1.11502162D+01, 1.12456064D+01, 1.13158204D+01, SeF - 8 1.14025199D+01, 1.16580159D+01, 1.19841732D+01, 1.21917226D+01, SeF - 9 1.24113947D+01, 1.28031746D+01, 1.31208726D+01, 1.34418439D+01, SeF - A 1.37440102D+01, 1.41214853D+01, 1.44620991D+01, 1.51375391D+01, SeF - B 1.57371286D+01, 1.60640026D+01, 1.63346397D+01, 1.66761569D+01, SeF - C 1.69738841D+01, 1.71788609D+01, 1.72587512D+01, 1.73087168D+01, SeF - D 11*0.0D+00/ SeF - DATA TK_BrF/ 40422 - 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020174977627, BrF - 2 1.051524921800, 1.132125162512, 1.227599945437, 1.336500071975, BrF - 3 1.410724865590, 1.485575154581, 1.627975076028, 1.779150195278, BrF - 4 1.948999977529, 2.120249934415, 2.286950263248, 2.452475320833, BrF - 5 2.615874947112, 2.766550084261, 2.906550058538, 3.206425222707, BrF - 6 3.351450146315, 3.486950060002, 3.692625111511, 3.780274800095, BrF - 7 3.869350003144, 3.943150019880, 4.027025054119, 4.095425182376, BrF - 8 4.170000089036, 4.247150368584, 4.293624768673, 4.338249777011, BrF - 9 4.470200245887, 4.508299873318, 4.545050089589, 4.633824967875, BrF - A 4.698450066911, 4.764800295509, 4.841824854367, 4.919349937977, BrF - B 5.084300154815, 5.273074934367, 5.393025040278, 5.503974894809, BrF - C 5.651424910215, 5.817575116874, 5.927549782783, 5.971774962785, BrF - D 6.000000000000, 10*0.0D+00/ BrF - DATA K_BrF/ 40422 - 1 -4.33771027D-05, 6.01182763D-02, 1.48897171D-01, 3.75424093D-01, BrF - 2 9.28033012D-01, 2.19298610D+00, 3.44335969D+00, 4.60538547D+00, BrF - 3 5.26724073D+00, 5.84712731D+00, 6.75571435D+00, 7.50898328D+00, BrF - 4 8.17331670D+00, 8.71081877D+00, 9.14967361D+00, 9.52643364D+00, BrF - 5 9.84793611D+00, 1.01013144D+01, 1.03019726D+01, 1.06429658D+01, BrF - 6 1.07787567D+01, 1.08914853D+01, 1.09981279D+01, 1.09946905D+01, BrF - 7 1.09595476D+01, 1.09171245D+01, 1.08691070D+01, 1.08403687D+01, BrF - 8 1.08336491D+01, 1.08809829D+01, 1.09528408D+01, 1.10604345D+01, BrF - 9 1.16013088D+01, 1.18135837D+01, 1.20375046D+01, 1.26234227D+01, BrF - A 1.30540255D+01, 1.34746685D+01, 1.39235225D+01, 1.43299059D+01, BrF - B 1.50583927D+01, 1.57150163D+01, 1.60615319D+01, 1.63462369D+01, BrF - C 1.66844707D+01, 1.70257303D+01, 1.72348464D+01, 1.73160138D+01, BrF - D 1.73670547D+01, 10*0.0D+00/ BrF - DATA TK_RbF/ 40422 - 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, RbF - 2 1.049675168927, 1.127375048886, 1.219924812374, 1.325174829727, RbF - 3 1.395324978040, 1.466800186168, 1.605050024369, 1.755225114524, RbF - 4 1.906574944145, 2.025199655398, 2.145600342839, 2.259400103586, RbF - 5 2.377324610633, 2.531024942269, 2.697550230187, 3.066349874913, RbF - 6 3.299425067468, 3.468149854530, 3.549150015470, 3.630600021153, RbF - 7 3.681075115603, 3.752599598963, 3.810800278639, 3.851775070280, RbF - 8 3.892624959907, 3.942750091410, 4.000049991427, 4.075049803593, RbF - 9 4.153949902171, 4.230524642570, 4.303374963827, 4.371750252668, RbF - A 4.430825167673, 4.471400038181, 4.512324838780, 4.569024850065, RbF - B 4.636749936490, 4.691124831613, 4.752299625399, 4.817200072804, RbF - C 4.882874760318, 5.013550031427, 5.204375043507, 5.326700174083, RbF - D 5.445024677411, 5.617325268292, 5.805425236593, 5.921749786856, RbF - E 5.969575177812, 6.000000000000, 5*0.0D+00/ RbF - DATA K_RbF/ 40422 - 1 -8.69112123D-05, 5.49559818D-02, 1.34652191D-01, 3.39368153D-01, RbF - 2 8.40131941D-01, 1.99181668D+00, 3.14471099D+00, 4.22145290D+00, RbF - 3 4.82644189D+00, 5.36626039D+00, 6.23291589D+00, 6.97230831D+00, RbF - 4 7.56513352D+00, 7.95145544D+00, 8.28946917D+00, 8.56816497D+00, RbF - 5 8.82188166D+00, 9.10683322D+00, 9.36521036D+00, 9.78805249D+00, RbF - 6 9.97443116D+00, 1.00792549D+01, 1.01236303D+01, 1.01704989D+01, RbF - 7 1.02067635D+01, 1.02834347D+01, 1.03841874D+01, 1.04816706D+01, RbF - 8 1.05998462D+01, 1.07666535D+01, 1.09733492D+01, 1.12481864D+01, RbF - 9 1.15262745D+01, 1.17802146D+01, 1.20104481D+01, 1.22272271D+01, RbF - A 1.24309394D+01, 1.25891120D+01, 1.27684581D+01, 1.30488814D+01, RbF - B 1.34148871D+01, 1.37140995D+01, 1.40409330D+01, 1.43673645D+01, RbF - C 1.46728889D+01, 1.52082966D+01, 1.58460057D+01, 1.61872495D+01, RbF - D 1.64806488D+01, 1.68603965D+01, 1.72300803D+01, 1.74424896D+01, RbF - E 1.75270979D+01, 1.75802139D+01, 5*0.0D+00/ RbF - DATA TK_SrF/ 40422 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, SrF - 2 1.050525088603, 1.129525108271, 1.223974869990, 1.330799950846, SrF - 3 1.400925112949, 1.471899830890, 1.608575093670, 1.763624842518, SrF - 4 1.921375108622, 2.030949932194, 2.144700381596, 2.253399786996, SrF - 5 2.359349758446, 2.660574979356, 2.827800283454, 3.026049850122, SrF - 6 3.250699885585, 3.337974726260, 3.427124842564, 3.502824638970, SrF - 7 3.575724961143, 3.687599987568, 3.752449585821, 3.819224813997, SrF - 8 3.880999947758, 3.940899794661, 4.058700130965, 4.115424865331, SrF - 9 4.174375059981, 4.241800175994, 4.310950248323, 4.372000307034, SrF - A 4.427849845976, 4.466674882970, 4.506874805956, 4.540949808424, SrF - B 4.573625027192, 4.641900017653, 4.698800012203, 4.757974801479, SrF - C 4.825049800293, 4.892824984204, 5.027825092559, 5.216849842094, SrF - D 5.337399647894, 5.452900285426, 5.621950307475, 5.805700190981, SrF - E 5.921974748281, 5.969675198846, 6.000000000000, 4*0.0D+00/ SrF - DATA K_SrF/ 40422 - 1 -9.77895502D-05, 5.16331964D-02, 1.27571127D-01, 3.21605584D-01, SrF - 2 7.96244783D-01, 1.88609897D+00, 2.97943409D+00, 3.99385968D+00, SrF - 3 4.55577105D+00, 5.05518687D+00, 5.85778925D+00, 6.57545477D+00, SrF - 4 7.15651063D+00, 7.49644308D+00, 7.80813116D+00, 8.07470346D+00, SrF - 5 8.30971235D+00, 8.86124786D+00, 9.10011305D+00, 9.33064415D+00, SrF - 6 9.53649005D+00, 9.60375770D+00, 9.66704933D+00, 9.71910923D+00, SrF - 7 9.77261545D+00, 9.87941545D+00, 9.96678831D+00, 1.00840688D+01, SrF - 8 1.02208604D+01, 1.03792147D+01, 1.07384425D+01, 1.09160247D+01, SrF - 9 1.10940781D+01, 1.12860879D+01, 1.14723119D+01, 1.16364967D+01, SrF - A 1.18000545D+01, 1.19295559D+01, 1.20821075D+01, 1.22267102D+01, SrF - B 1.23767510D+01, 1.27121813D+01, 1.29968375D+01, 1.32837401D+01, SrF - C 1.35893819D+01, 1.38741186D+01, 1.43723307D+01, 1.49448342D+01, SrF - D 1.52539313D+01, 1.55204866D+01, 1.58723498D+01, 1.62188443D+01, SrF - E 1.64247376D+01, 1.65069358D+01, 1.65586040D+01, 4*0.0D+00/ SrF - DATA TK_YF/ 40422 - 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021274997114, YF - 2 1.054374802663, 1.139349859814, 1.241774791551, 1.357250086968, YF - 3 1.432374875681, 1.507425161684, 1.648925064660, 1.808049917852, YF - 4 1.971249828658, 2.100950228319, 2.224925377455, 2.341424914255, YF - 5 2.451800179606, 2.753774858970, 2.950649951206, 3.190274623725, YF - 6 3.309100217526, 3.421499839074, 3.626299768276, 3.698300108091, YF - 7 3.772050100922, 3.871450192932, 3.973925153770, 4.042374548677, YF - 8 4.112325165280, 4.186300210003, 4.254249966601, 4.300375145927, YF - 9 4.343524962316, 4.439699623387, 4.474300223142, 4.510825091026, YF - A 4.562849956169, 4.619424969320, 4.670150060937, 4.741475083392, YF - B 4.819724735014, 4.903325012240, 4.986399943659, 5.172299702925, YF - C 5.344000052671, 5.514300202395, 5.661550187481, 5.833825225162, YF - D 5.933750150661, 5.974150191370, 6.000000000000, 8*0.0D+00/ YF - DATA K_YF/ 40422 - 1 -7.69828930D-05, 6.18770477D-02, 1.55381163D-01, 3.91818628D-01, YF - 2 9.67621375D-01, 2.27575150D+00, 3.57715768D+00, 4.75790176D+00, YF - 3 5.39601693D+00, 5.95015373D+00, 6.81327241D+00, 7.57037798D+00, YF - 4 8.18266123D+00, 8.58762573D+00, 8.92994227D+00, 9.22611414D+00, YF - 5 9.49138490D+00, 1.01415356D+01, 1.04854528D+01, 1.08126084D+01, YF - 6 1.09433264D+01, 1.10539209D+01, 1.12599311D+01, 1.13482842D+01, YF - 7 1.14502796D+01, 1.15971756D+01, 1.17413492D+01, 1.18265199D+01, YF - 8 1.19042462D+01, 1.19798545D+01, 1.20484384D+01, 1.20981153D+01, YF - 9 1.21504973D+01, 1.23141221D+01, 1.23993547D+01, 1.25088311D+01, YF - A 1.26982278D+01, 1.29376619D+01, 1.31672531D+01, 1.34922498D+01, YF - B 1.38334352D+01, 1.41705817D+01, 1.44760264D+01, 1.50641564D+01, YF - C 1.55147416D+01, 1.58993997D+01, 1.61970274D+01, 1.65170121D+01, YF - D 1.66926333D+01, 1.67620273D+01, 1.68060036D+01, 8*0.0D+00/ YF - DATA TK_AgF/ 40422 - 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, AgF - 2 1.051174980181, 1.131225145233, 1.226399924158, 1.334300031740, AgF - 3 1.406125008633, 1.478774982682, 1.618699864831, 1.775425101460, AgF - 4 1.935449961603, 2.050425124914, 2.170499975658, 2.287000273763, AgF - 5 2.396250240710, 2.747075333684, 3.011399990914, 3.271100278035, AgF - 6 3.493375170500, 3.616725129385, 3.727274993869, 3.810775282647, AgF - 7 3.900774782607, 3.978424816573, 4.026349914016, 4.073949979253, AgF - 8 4.121175122894, 4.168149690789, 4.232800031992, 4.302924869808, AgF - 9 4.374700038151, 4.432249923620, 4.487450190504, 4.523999785725, AgF - A 4.559875384066, 4.608124984799, 4.661900250528, 4.719125069821, AgF - B 4.775249658447, 4.843374920707, 4.912850319999, 5.061675134861, AgF - C 5.241475085085, 5.358874835055, 5.471824948514, 5.635625127572, AgF - D 5.818250002371, 5.926799887803, 5.971525005662, 6.000000000000, AgF - E 7*0.0D+00/ AgF - DATA K_AgF/ 40422 - 1 -5.51786175D-05, 5.67824034D-02, 1.40881993D-01, 3.54897996D-01, AgF - 2 8.78189748D-01, 2.07708417D+00, 3.26878166D+00, 4.37242776D+00, AgF - 3 4.98917199D+00, 5.53411450D+00, 6.40346364D+00, 7.16405574D+00, AgF - 4 7.77689803D+00, 8.14429004D+00, 8.47993161D+00, 8.76852962D+00, AgF - 5 9.01122214D+00, 9.63241533D+00, 9.96407261D+00, 1.02045014D+01, AgF - 6 1.03593608D+01, 1.04265985D+01, 1.04744407D+01, 1.05036057D+01, AgF - 7 1.05341511D+01, 1.05728726D+01, 1.06126086D+01, 1.06722160D+01, AgF - 8 1.07563990D+01, 1.08658131D+01, 1.10507503D+01, 1.12796111D+01, AgF - 9 1.15337444D+01, 1.17583298D+01, 1.20032188D+01, 1.21848015D+01, AgF - A 1.23770352D+01, 1.26510754D+01, 1.29649030D+01, 1.32942246D+01, AgF - B 1.36031359D+01, 1.39532424D+01, 1.42804881D+01, 1.48874453D+01, AgF - C 1.54816841D+01, 1.58082754D+01, 1.60884552D+01, 1.64506136D+01, AgF - D 1.68110327D+01, 1.70101718D+01, 1.70897301D+01, 1.71397274D+01, AgF - E 7*0.0D+00/ AgF - DATA TK_CdF/ 40422 - 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019424965671, CdF - 2 1.049625167812, 1.127250046816, 1.219474886106, 1.324374923174, CdF - 3 1.393949952745, 1.465050150284, 1.600774910781, 1.748999972668, CdF - 4 1.901800117985, 2.026174870434, 2.158575104454, 2.289050110927, CdF - 5 2.410374930359, 2.592299774276, 2.748525245490, 3.236049878665, CdF - 6 3.394875434026, 3.530749892015, 3.709900051608, 3.803349945672, CdF - 7 3.897949952768, 3.980474649278, 4.051249974758, 4.107300019707, CdF - 8 4.162075285949, 4.242850266624, 4.281124982783, 4.323000129445, CdF - 9 4.382924791032, 4.452700307723, 4.501424768997, 4.536825238199, CdF - A 4.572050121903, 4.613924960023, 4.662575360032, 4.730049537830, CdF - B 4.798949963295, 4.910674992224, 5.030349817811, 5.133824979522, CdF - C 5.232875002331, 5.348925158213, 5.455675069502, 5.623250295906, CdF - D 5.811250215053, 5.923999974290, 5.970450190031, 6.000000000000, CdF - E 7*0.0D+00/ CdF - DATA K_CdF/ 40422 - 1 -3.84345935D-05, 5.16603213D-02, 1.26518216D-01, 3.18424451D-01, CdF - 2 7.88613186D-01, 1.87075390D+00, 2.95315960D+00, 3.96677464D+00, CdF - 3 4.53507251D+00, 5.04495734D+00, 5.85697999D+00, 6.55888276D+00, CdF - 4 7.13787100D+00, 7.53141823D+00, 7.89480113D+00, 8.21032632D+00, CdF - 5 8.47249158D+00, 8.81480418D+00, 9.06310827D+00, 9.61930724D+00, CdF - 6 9.75060825D+00, 9.85091232D+00, 9.97139387D+00, 1.00324479D+01, CdF - 7 1.00998599D+01, 1.01756606D+01, 1.02724990D+01, 1.03867881D+01, CdF - 8 1.05398526D+01, 1.08311046D+01, 1.09858383D+01, 1.11608159D+01, CdF - 9 1.14185134D+01, 1.17384297D+01, 1.19849701D+01, 1.21782454D+01, CdF - A 1.23805540D+01, 1.26289988D+01, 1.29197319D+01, 1.33110189D+01, CdF - B 1.36839345D+01, 1.42215406D+01, 1.47118685D+01, 1.50768243D+01, CdF - C 1.53851410D+01, 1.57059027D+01, 1.59706287D+01, 1.63424127D+01, CdF - D 1.67144460D+01, 1.69216206D+01, 1.70043226D+01, 1.70562394D+01, CdF - E 7*0.0D+00/ CdF - DATA TK_InF/ 40422 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021099994014, InF - 2 1.053924792224, 1.138299832390, 1.239449845599, 1.353799999654, InF - 3 1.431624856697, 1.509700219567, 1.656424959127, 1.807074897989, InF - 4 1.972149852824, 2.123500246467, 2.273824815842, 2.407325227294, InF - 5 2.597574867645, 2.740074790545, 2.877999680343, 2.988849956966, InF - 6 3.096200069531, 3.390600252173, 3.593274903885, 3.742975238099, InF - 7 3.804175119069, 3.867850257412, 4.012024898536, 4.052049836968, InF - 8 4.092949820818, 4.191674930766, 4.237850139029, 4.285399928101, InF - 9 4.350500292136, 4.431924979281, 4.462624654422, 4.495199925114, InF - A 4.533200157534, 4.569299803943, 4.616700135008, 4.670075073685, InF - B 4.742200236223, 4.813624814586, 4.901199863412, 4.991475080098, InF - C 5.148399888405, 5.334750085239, 5.514925346109, 5.661300132973, InF - D 5.832000347317, 5.933275052594, 5.973975153939, 6.000000000000, InF - E 7*0.0D+00/ InF - DATA K_InF/ 40422 - 1 6.25058178D-05, 5.91498920D-02, 1.48568760D-01, 3.73663831D-01, InF - 2 9.22914835D-01, 2.17401204D+00, 3.41531781D+00, 4.54856727D+00, InF - 3 5.18910855D+00, 5.74537322D+00, 6.60471653D+00, 7.29688382D+00, InF - 4 7.90024530D+00, 8.35441356D+00, 8.73932131D+00, 9.03793052D+00, InF - 5 9.40251962D+00, 9.63409331D+00, 9.83359460D+00, 9.98472575D+00, InF - 6 1.01282208D+01, 1.05007953D+01, 1.07113353D+01, 1.08287862D+01, InF - 7 1.08661396D+01, 1.08999593D+01, 1.09891135D+01, 1.10279464D+01, InF - 8 1.10768851D+01, 1.12264282D+01, 1.13052566D+01, 1.13894684D+01, InF - 9 1.15119918D+01, 1.16965145D+01, 1.17830752D+01, 1.18885863D+01, InF - A 1.20302423D+01, 1.21815127D+01, 1.23979899D+01, 1.26536385D+01, InF - B 1.29980559D+01, 1.33225908D+01, 1.36889350D+01, 1.40291818D+01, InF - C 1.45407298D+01, 1.50450179D+01, 1.54576123D+01, 1.57557261D+01, InF - D 1.60748388D+01, 1.62537572D+01, 1.63239686D+01, 1.63684198D+01, InF - E 7*0.0D+00/ InF - DATA TK_SnF/ 40422 - 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, SnF - 2 1.051174980181, 1.131200144754, 1.226824931250, 1.335800061736, SnF - 3 1.409424834052, 1.483150101323, 1.623724969469, 1.771650022961, SnF - 4 1.925275136781, 2.048449855391, 2.177249815895, 2.320824886514, SnF - 5 2.550075169688, 2.681600037926, 2.829375039299, 2.920724955209, SnF - 6 3.011175028237, 3.244524953428, 3.332475440120, 3.429425174834, SnF - 7 3.524274735034, 3.622600416192, 3.807449890068, 3.879174939314, SnF - 8 3.952600317757, 4.008849988727, 4.057399896794, 4.098700110271, SnF - 9 4.139700277798, 4.194149838692, 4.260750090934, 4.318374975469, SnF - A 4.385900070814, 4.430475227616, 4.474575280489, 4.516250132543, SnF - B 4.554100113978, 4.615349848358, 4.666474710905, 4.724925374686, SnF - C 4.782775208827, 4.853099859845, 4.924150019103, 5.085449956744, SnF - D 5.270250406669, 5.503974894809, 5.653799922852, 5.821900091791, SnF - E 5.929050099088, 5.972374859882, 6.000000000000, 4*0.0D+00/ SnF - DATA K_SnF/ 40422 - 1 -9.16253484D-05, 5.25438220D-02, 1.30430481D-01, 3.28661875D-01, SnF - 2 8.13526368D-01, 1.92511589D+00, 3.03704956D+00, 4.07311542D+00, SnF - 3 4.66063491D+00, 5.17441290D+00, 5.98786015D+00, 6.66484049D+00, SnF - 4 7.22955133D+00, 7.60942214D+00, 7.95648244D+00, 8.29777943D+00, SnF - 5 8.76287682D+00, 8.99340705D+00, 9.23513010D+00, 9.38248235D+00, SnF - 6 9.52954292D+00, 9.90411516D+00, 1.00353608D+01, 1.01699513D+01, SnF - 7 1.02906854D+01, 1.04039170D+01, 1.05771870D+01, 1.06277693D+01, SnF - 8 1.06724544D+01, 1.07075468D+01, 1.07446930D+01, 1.07858840D+01, SnF - 9 1.08387444D+01, 1.09298940D+01, 1.10718975D+01, 1.12166079D+01, SnF - A 1.14100786D+01, 1.15565894D+01, 1.17222621D+01, 1.19009405D+01, SnF - B 1.20810299D+01, 1.23977183D+01, 1.26715918D+01, 1.29800839D+01, SnF - C 1.32713466D+01, 1.36008659D+01, 1.39053940D+01, 1.45016913D+01, SnF - D 1.50573683D+01, 1.56275056D+01, 1.59413658D+01, 1.62621435D+01, SnF - E 1.64542619D+01, 1.65298384D+01, 1.65774810D+01, 4*0.0D+00/ SnF - DATA TK_SbF/ 40422 - 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020474982942, SbF - 2 1.052299792529, 1.134125211895, 1.231300052100, 1.341675188207, SbF - 3 1.415874969262, 1.490549791813, 1.632075161019, 1.784099818152, SbF - 4 1.960200059282, 2.126624710959, 2.286350137067, 2.532850211945, SbF - 5 2.635475159637, 2.742275264427, 3.013349984504, 3.255125081701, SbF - 6 3.585599943172, 3.712299664678, 3.843299898500, 3.913900152042, SbF - 7 3.991375073776, 4.068150000661, 4.170250045607, 4.241675149389, SbF - 8 4.335175015904, 4.472749899918, 4.513650057041, 4.552849847345, SbF - 9 4.613225081127, 4.663625185907, 4.723024967960, 4.783175143419, SbF - A 4.861499985440, 4.941374872232, 5.098124976728, 5.303324944826, SbF - B 5.505600013488, 5.652550130955, 5.823750011830, 5.930400234322, SbF - C 5.972874918654, 6.000000000000, 13*0.0D+00/ SbF - DATA K_SbF/ 40422 - 1 4.41641246D-05, 5.67279964D-02, 1.41470892D-01, 3.56198696D-01, SbF - 2 8.80282161D-01, 2.07890208D+00, 3.26504540D+00, 4.36170693D+00, SbF - 3 4.97836248D+00, 5.51885974D+00, 6.36629615D+00, 7.08127129D+00, SbF - 4 7.73297083D+00, 8.23078586D+00, 8.63511381D+00, 9.14537817D+00, SbF - 5 9.31601210D+00, 9.46742877D+00, 9.75281870D+00, 9.92978542D+00, SbF - 6 1.01305043D+01, 1.02165244D+01, 1.03096324D+01, 1.03574030D+01, SbF - 7 1.04072014D+01, 1.04594892D+01, 1.05575673D+01, 1.06645114D+01, SbF - 8 1.08655017D+01, 1.13145307D+01, 1.14955863D+01, 1.16899947D+01, SbF - 9 1.20179534D+01, 1.23033433D+01, 1.26365816D+01, 1.29595566D+01, SbF - A 1.33499014D+01, 1.37106722D+01, 1.43189043D+01, 1.49574066D+01, SbF - B 1.54655847D+01, 1.57844387D+01, 1.61201394D+01, 1.63153624D+01, SbF - C 1.63908214D+01, 1.64384185D+01, 13*0.0D+00/ SbF - DATA TK_IF/ 40422 - 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, IF - 2 1.051949850910, 1.133250189181, 1.229550002427, 1.339100136273, IF - 3 1.414874947605, 1.491774812738, 1.637824827477, 1.790024973250, IF - 4 1.963775120035, 2.136899905326, 2.303224933982, 2.472024941901, IF - 5 2.660249912402, 2.810650310889, 2.965675047233, 3.213299793792, IF - 6 3.345600188993, 3.474825344833, 3.562050066934, 3.671349829854, IF - 7 3.748900175646, 3.828225218622, 3.964224990789, 4.048649897119, IF - 8 4.114149922889, 4.166299748817, 4.212299654340, 4.247750401190, IF - 9 4.280749901331, 4.326450112837, 4.373625222667, 4.489199903612, IF - A 4.524799663705, 4.557049949184, 4.644375311869, 4.696875085499, IF - B 4.749050159299, 4.834925058428, 4.913025290865, 5.075049824576, IF - C 5.168524756356, 5.281500044741, 5.389675261724, 5.498150307459, IF - D 5.647075097939, 5.818599942999, 5.927699814413, 5.971849949922, IF - E 6.000000000000, 6*0.0D+00/ IF - DATA K_IF/ 40422 - 1 -3.97140889D-05, 6.01804350D-02, 1.49277751D-01, 3.75583854D-01, IF - 2 9.28927567D-01, 2.19430574D+00, 3.44333291D+00, 4.59967365D+00, IF - 3 5.26689722D+00, 5.85348789D+00, 6.76729249D+00, 7.50937561D+00, IF - 4 8.17393067D+00, 8.70527820D+00, 9.13358476D+00, 9.50702292D+00, IF - 5 9.85893535D+00, 1.00939866D+01, 1.02975617D+01, 1.05556213D+01, IF - 6 1.06672328D+01, 1.07610981D+01, 1.08107986D+01, 1.08380364D+01, IF - 7 1.08192070D+01, 1.07646902D+01, 1.06263283D+01, 1.05472773D+01, IF - 8 1.05106439D+01, 1.05113666D+01, 1.05450967D+01, 1.05970113D+01, IF - 9 1.06666800D+01, 1.07950516D+01, 1.09612280D+01, 1.14942336D+01, IF - A 1.16939401D+01, 1.18870939D+01, 1.24419872D+01, 1.27763069D+01, IF - B 1.30962162D+01, 1.35838069D+01, 1.39814725D+01, 1.46794299D+01, IF - C 1.50172019D+01, 1.53759374D+01, 1.56789214D+01, 1.59516049D+01, IF - D 1.62873948D+01, 1.66341774D+01, 1.68388062D+01, 1.69188899D+01, IF - E 1.69692402D+01, 6*0.0D+00/ IF - DATA TK_CsF/ 40422 - 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, CsF - 2 1.049700169484, 1.127425049714, 1.219949808277, 1.325199830135, CsF - 3 1.395524982902, 1.467175193858, 1.606150039751, 1.756100137476, CsF - 4 1.906424970716, 2.025624749131, 2.146825140833, 2.260300181867, CsF - 5 2.382799768050, 2.537250337968, 2.705575051698, 3.024399728042, CsF - 6 3.242750257840, 3.330900105806, 3.419850060212, 3.502549578107, CsF - 7 3.582200405142, 3.643425117645, 3.715675051503, 3.767399932596, CsF - 8 3.809025202142, 3.851000200928, 3.902425129545, 3.960999869388, CsF - 9 4.042324557586, 4.128174731366, 4.215275124547, 4.296574797885, CsF - A 4.367150236856, 4.430750180518, 4.471225068472, 4.512274847188, CsF - B 4.569074841679, 4.636774932419, 4.691074820969, 4.752549603143, CsF - C 4.817625117179, 4.883199830355, 5.013975120847, 5.204100090593, CsF - D 5.326550142136, 5.445724837284, 5.619350000462, 5.807374913160, CsF - E 5.922399675417, 5.969825230398, 6.000000000000, 4*0.0D+00/ CsF - DATA K_CsF/ 40422 - 1 1.76291173D-05, 5.49602189D-02, 1.34511309D-01, 3.38855106D-01, CsF - 2 8.39112930D-01, 1.98901897D+00, 3.13949572D+00, 4.21435631D+00, CsF - 3 4.81973084D+00, 5.35972417D+00, 6.22851222D+00, 6.96457658D+00, CsF - 4 7.55207709D+00, 7.93905127D+00, 8.27708752D+00, 8.55217452D+00, CsF - 5 8.81163686D+00, 9.09195999D+00, 9.34694911D+00, 9.71374527D+00, CsF - 6 9.89723096D+00, 9.95907265D+00, 1.00161057D+01, 1.00670929D+01, CsF - 7 1.01203053D+01, 1.01720551D+01, 1.02622303D+01, 1.03588629D+01, CsF - 8 1.04604808D+01, 1.05832454D+01, 1.07542974D+01, 1.09632305D+01, CsF - 9 1.12544467D+01, 1.15456691D+01, 1.18192967D+01, 1.20596175D+01, CsF - A 1.22683227D+01, 1.24749891D+01, 1.26258643D+01, 1.27992544D+01, CsF - B 1.30720806D+01, 1.34295516D+01, 1.37225236D+01, 1.40452344D+01, CsF - C 1.43673200D+01, 1.46679110D+01, 1.51967166D+01, 1.58250382D+01, CsF - D 1.61632750D+01, 1.64559174D+01, 1.68349264D+01, 1.72013954D+01, CsF - E 1.74100707D+01, 1.74935176D+01, 1.75459348D+01, 4*0.0D+00/ CsF - DATA TK_BaF/ 40422 - 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019924973372, BaF - 2 1.050925021882, 1.130525131794, 1.225599910809, 1.333275004952, BaF - 3 1.404500185909, 1.476624930154, 1.615199794826, 1.768849949555, BaF - 4 1.924325168830, 2.022625005911, 2.121875279839, 2.302499783654, BaF - 5 2.794374932249, 2.987750139663, 3.143600157410, 3.226375158730, BaF - 6 3.302024849984, 3.402325127683, 3.478699759207, 3.529249859221, BaF - 7 3.579375032834, 3.647000101536, 3.718950030677, 3.776299905095, BaF - 8 3.858574900272, 3.926349970445, 4.043549755696, 4.134050035998, BaF - 9 4.216224954454, 4.298674907520, 4.358799847988, 4.425100165081, BaF - A 4.482525085366, 4.522874957315, 4.559375276024, 4.615999986374, BaF - B 4.663550198345, 4.722649887686, 4.779949743362, 4.848049951672, BaF - C 4.917299592726, 5.062325019254, 5.261449992629, 5.386999890442, BaF - D 5.506674836294, 5.666124762192, 5.815824768711, 5.926949863040, BaF - E 5.971699975648, 6.000000000000, 5*0.0D+00/ BaF - DATA K_BaF/ 40422 - 1 1.20597733D-05, 5.20019317D-02, 1.28526841D-01, 3.23152128D-01, BaF - 2 7.99978481D-01, 1.89338994D+00, 2.98800039D+00, 4.00370185D+00, BaF - 3 4.56973138D+00, 5.07217502D+00, 5.87619874D+00, 6.57929078D+00, BaF - 4 7.14759194D+00, 7.45271931D+00, 7.72813636D+00, 8.16307860D+00, BaF - 5 9.01915118D+00, 9.24931327D+00, 9.40217737D+00, 9.47510028D+00, BaF - 6 9.54094363D+00, 9.63890264D+00, 9.73407003D+00, 9.81113850D+00, BaF - 7 9.89886009D+00, 1.00315031D+01, 1.01832855D+01, 1.03079175D+01, BaF - 8 1.04915758D+01, 1.06495149D+01, 1.09341279D+01, 1.11504389D+01, BaF - 9 1.13355742D+01, 1.15119703D+01, 1.16426714D+01, 1.18059356D+01, BaF - A 1.19815921D+01, 1.21303708D+01, 1.22823998D+01, 1.25421424D+01, BaF - B 1.27711657D+01, 1.30551976D+01, 1.33204250D+01, 1.36162899D+01, BaF - C 1.38936305D+01, 1.44025998D+01, 1.49748881D+01, 1.52811685D+01, BaF - D 1.55450437D+01, 1.58654091D+01, 1.61429407D+01, 1.63385331D+01, BaF - E 1.64153358D+01, 1.64634040D+01, 5*0.0D+00/ BaF - DATA TK_LaF/ 40422 - 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020099976299, LaF - 2 1.051374946821, 1.131625152913, 1.222749833172, 1.337375084774, LaF - 3 1.468824977761, 1.609825134416, 1.757425172233, 1.908649803699, LaF - 4 2.013975118874, 2.123175300491, 2.225425317425, 2.321525035747, LaF - 5 2.603349815514, 2.915974792631, 3.031525067548, 3.143975241208, LaF - 6 3.400574751242, 3.558400074519, 3.676599909481, 3.784974842333, LaF - 7 3.867025215663, 3.945274745944, 4.053349946027, 4.162950301776, LaF - 8 4.238450042431, 4.310350346614, 4.368600120010, 4.435525330474, LaF - 9 4.489574837957, 4.528200035899, 4.566724945689, 4.615774938599, LaF - A 4.671674801731, 4.741400067582, 4.811650144578, 4.889825307885, LaF - B 4.969025056104, 5.157125181077, 5.449349907017, 5.668224688562, LaF - C 5.830450028168, 5.935875263769, 5.974825335749, 6.000000000000, LaF - D 11*0.0D+00/ LaF - DATA K_LaF/ 40422 - 1 1.92524662D-05, 5.94231841D-02, 1.46623216D-01, 3.69415985D-01, LaF - 2 9.13933170D-01, 2.15864044D+00, 3.34384289D+00, 4.55763283D+00, LaF - 3 5.65563626D+00, 6.57364913D+00, 7.32576725D+00, 7.93827738D+00, LaF - 4 8.29605149D+00, 8.62247656D+00, 8.89600577D+00, 9.13020058D+00, LaF - 5 9.72102662D+00, 1.02790255D+01, 1.04763019D+01, 1.06703815D+01, LaF - 6 1.11265943D+01, 1.14166516D+01, 1.16459863D+01, 1.18734544D+01, LaF - 7 1.20593100D+01, 1.22462364D+01, 1.25116956D+01, 1.27749437D+01, LaF - 8 1.29464199D+01, 1.31034781D+01, 1.32335259D+01, 1.34036709D+01, LaF - 9 1.35736488D+01, 1.37180132D+01, 1.38798792D+01, 1.41048380D+01, LaF - A 1.43735534D+01, 1.47075586D+01, 1.50290171D+01, 1.53622289D+01, LaF - B 1.56725493D+01, 1.63106133D+01, 1.70888267D+01, 1.75582941D+01, LaF - C 1.78674653D+01, 1.80563774D+01, 1.81243175D+01, 1.81677670D+01, LaF - D 11*0.0D+00/ LaF - DATA TK_HoF/ 40422 - 1 1.000000000000, 1.003225061738, 1.008100196847, 1.020649986042, HoF - 2 1.052799766127, 1.135300183836, 1.234475112305, 1.346199815811, HoF - 3 1.419100053244, 1.491724811884, 1.631200139996, 1.791275001728, HoF - 4 1.954024891408, 2.059000215997, 2.167049625289, 2.260350173011, HoF - 5 2.355474637415, 2.637299841855, 2.852674918965, 3.038325242761, HoF - 6 3.206800300811, 3.287600356149, 3.365449845916, 3.524224743803, HoF - 7 3.602000055319, 3.683075003452, 3.766400098810, 3.879399988369, HoF - 8 3.969450147919, 4.070049723052, 4.176549937263, 4.230099547773, HoF - 9 4.282550272684, 4.341649879213, 4.427924862127, 4.459000217461, HoF - A 4.492550296587, 4.531375034052, 4.567975026165, 4.616450081924, HoF - B 4.670874937708, 4.741725136093, 4.812100071241, 4.899899615612, HoF - C 4.989524853852, 5.157575245031, 5.335299995745, 5.508224847768, HoF - D 5.657175192873, 5.831950337022, 5.933025000979, 5.973900137897, HoF - E 6.000000000000, 6*0.0D+00/ HoF - DATA K_HoF/ 40422 - 1 -4.00097661D-05, 6.50539066D-02, 1.62598937D-01, 4.09105005D-01, HoF - 2 1.01144930D+00, 2.38289892D+00, 3.74926954D+00, 4.99346410D+00, HoF - 3 5.66988326D+00, 6.25659515D+00, 7.18681690D+00, 8.01385557D+00, HoF - 4 8.66981840D+00, 9.02247340D+00, 9.34295841D+00, 9.59229500D+00, HoF - 5 9.82478796D+00, 1.04027792D+01, 1.07427046D+01, 1.09754060D+01, HoF - 6 1.11507619D+01, 1.12288389D+01, 1.13058762D+01, 1.14975634D+01, HoF - 7 1.16256619D+01, 1.17916033D+01, 1.19926494D+01, 1.22859270D+01, HoF - 8 1.25071046D+01, 1.27214461D+01, 1.29106556D+01, 1.29955561D+01, HoF - 9 1.30760927D+01, 1.31700383D+01, 1.33384666D+01, 1.34171347D+01, HoF - A 1.35168546D+01, 1.36525014D+01, 1.37985055D+01, 1.40117354D+01, HoF - B 1.42648538D+01, 1.45950816D+01, 1.49087690D+01, 1.52706234D+01, HoF - C 1.56047314D+01, 1.61457847D+01, 1.66223089D+01, 1.70186225D+01, HoF - D 1.73228937D+01, 1.76499355D+01, 1.78285059D+01, 1.78990214D+01, HoF - E 1.79436003D+01, 6*0.0D+00/ HoF - DATA TK_YbF/ 40422 - 1 1.000000000000, 1.003100058526, 1.007675193137, 1.019524967211, YbF - 2 1.049875173386, 1.127850060863, 1.220874809035, 1.326699854581, YbF - 3 1.465800165663, 1.600824912037, 1.753700087180, 1.909124813368, YbF - 4 2.016125154118, 2.126949653725, 2.231374848826, 2.333850230846, YbF - 5 2.665274917300, 2.854949540719, 3.061425188782, 3.297849734392, YbF - 6 3.475450308248, 3.558875172701, 3.638074917491, 3.699299931396, YbF - 7 3.763950107309, 3.823899982026, 3.868700113327, 3.909000014134, YbF - 8 3.964400030093, 4.014250181180, 4.087924714398, 4.165774835421, YbF - 9 4.236149904773, 4.303925078739, 4.372975334234, 4.432849955511, YbF - A 4.473450045890, 4.516125154070, 4.568849879415, 4.640550245201, YbF - B 4.697175147853, 4.759625145902, 4.826900196672, 4.895150443660, YbF - C 5.031950158462, 5.211449792102, 5.330700069942, 5.452650327657, YbF - D 5.658300130740, 5.815349666371, 5.930800169230, 5.972874918654, YbF - E 6.000000000000, 6*0.0D+00/ YbF - DATA K_YbF/ 40422 - 1 5.10008977D-06, 5.16347399D-02, 1.27214769D-01, 3.19647030D-01, YbF - 2 7.91372754D-01, 1.87603034D+00, 2.96426570D+00, 3.98188841D+00, YbF - 3 5.04361708D+00, 5.84995877D+00, 6.57057633D+00, 7.15409348D+00, YbF - 4 7.49259448D+00, 7.80246280D+00, 8.06417086D+00, 8.29704712D+00, YbF - 5 8.91142178D+00, 9.17802303D+00, 9.41007115D+00, 9.61736590D+00, YbF - 6 9.74108512D+00, 9.79232779D+00, 9.84202498D+00, 9.88911297D+00, YbF - 7 9.96093973D+00, 1.00625227D+01, 1.01657003D+01, 1.02773655D+01, YbF - 8 1.04524350D+01, 1.06214745D+01, 1.08736923D+01, 1.11283292D+01, YbF - 9 1.13426702D+01, 1.15371732D+01, 1.17339696D+01, 1.19203761D+01, YbF - A 1.20651039D+01, 1.22384721D+01, 1.24819901D+01, 1.28466524D+01, YbF - B 1.31414342D+01, 1.34574727D+01, 1.37783595D+01, 1.40797833D+01, YbF - C 1.46127135D+01, 1.51904655D+01, 1.55155401D+01, 1.58116312D+01, YbF - D 1.62507420D+01, 1.65509517D+01, 1.67584332D+01, 1.68318944D+01, YbF - E 1.68787290D+01, 6*0.0D+00/ YbF - DATA TK_LuF/ 40422 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, LuF - 2 1.054024794544, 1.138524838266, 1.239824781579, 1.354275009240, LuF - 3 1.430849837080, 1.507200158232, 1.650675108530, 1.802024851076, LuF - 4 1.969974799291, 2.126699697751, 2.280774906742, 2.409124995680, LuF - 5 2.568000030567, 2.691975005024, 2.814174733464, 2.925300139681, LuF - 6 3.040174952328, 3.177224806184, 3.328475190274, 3.526049840289, LuF - 7 3.647500016007, 3.713899934475, 3.777475163595, 3.910599976128, LuF - 8 3.987325169285, 4.067975027914, 4.164100111880, 4.217374748553, LuF - 9 4.269475341962, 4.314499657260, 4.355224601302, 4.431025133420, LuF - A 4.463099756615, 4.496150131308, 4.534774875239, 4.571424989171, LuF - B 4.619499956247, 4.673674917842, 4.748300283271, 4.821825093360, LuF - C 4.912175309520, 5.007949796956, 5.175350113402, 5.335599946052, LuF - D 5.505475034092, 5.657775217583, 5.835224989158, 5.933950191952, LuF - E 5.974250212760, 6.000000000000, 5*0.0D+00/ LuF - DATA K_LuF/ 40422 - 1 9.60301581D-05, 6.17574874D-02, 1.55068662D-01, 3.90848245D-01, LuF - 2 9.64639741D-01, 2.27066569D+00, 3.56487838D+00, 4.74387641D+00, LuF - 3 5.39878335D+00, 5.96483823D+00, 6.84096807D+00, 7.56477646D+00, LuF - 4 8.19916591D+00, 8.68115484D+00, 9.08417834D+00, 9.37932401D+00, LuF - 5 9.70024526D+00, 9.91932021D+00, 1.01129965D+01, 1.02757502D+01, LuF - 6 1.04361916D+01, 1.06211334D+01, 1.08163431D+01, 1.10503009D+01, LuF - 7 1.11777338D+01, 1.12414595D+01, 1.12995718D+01, 1.14245491D+01, LuF - 8 1.15092855D+01, 1.16123833D+01, 1.17484399D+01, 1.18269216D+01, LuF - 9 1.19054084D+01, 1.19761440D+01, 1.20452355D+01, 1.22020585D+01, LuF - A 1.22865053D+01, 1.23882641D+01, 1.25269202D+01, 1.26761210D+01, LuF - B 1.28905588D+01, 1.31447535D+01, 1.34943662D+01, 1.38222902D+01, LuF - C 1.41936110D+01, 1.45482417D+01, 1.50830683D+01, 1.55140274D+01, LuF - D 1.59076518D+01, 1.62212571D+01, 1.65545884D+01, 1.67294205D+01, LuF - E 1.67991053D+01, 1.68431840D+01, 5*0.0D+00/ LuF - DATA TK_HgF/ 40422 - 1 1.000000000000, 1.003075057884, 1.007550192046, 1.019249962976, HgF - 2 1.049200158335, 1.126150028597, 1.217425207494, 1.321225186847, HgF - 3 1.391349895074, 1.462100089520, 1.597674839167, 1.743474860577, HgF - 4 1.897550031944, 2.041974635576, 2.189199714248, 2.332575456790, HgF - 5 2.476275161912, 2.716374933344, 3.035174876823, 3.162650350444, HgF - 6 3.282275228037, 3.525624746217, 3.635325157448, 3.750874843839, HgF - 7 3.853024865437, 3.944499778464, 4.023499888409, 4.093774994080, HgF - 8 4.147175086487, 4.198825006992, 4.275074640629, 4.310525317945, HgF - 9 4.348650093136, 4.401549954557, 4.453875112068, 4.508499915253, HgF - A 4.567275059337, 4.631499861941, 4.677849845133, 4.724750337224, HgF - B 4.796749783581, 4.862725164086, 5.016950003427, 5.109249777676, HgF - C 5.211099856191, 5.334825073299, 5.447025134192, 5.616400074930, HgF - D 5.801874874539, 5.920500001160, 5.969075072640, 6.000000000000, HgF - E 7*0.0D+00/ HgF - DATA K_HgF/ 40422 - 1 2.54131153D-05, 5.16328816D-02, 1.26139248D-01, 3.17669468D-01, HgF - 2 7.87185894D-01, 1.86824091D+00, 2.94937557D+00, 3.96332821D+00, HgF - 3 4.54250064D+00, 5.05524942D+00, 5.87487026D+00, 6.57323058D+00, HgF - 4 7.16350238D+00, 7.61893408D+00, 8.01344320D+00, 8.34623591D+00, HgF - 5 8.63723184D+00, 9.03871988D+00, 9.43162145D+00, 9.55310250D+00, HgF - 6 9.65223907D+00, 9.81358153D+00, 9.86974098D+00, 9.92212423D+00, HgF - 7 9.96888310D+00, 1.00180978D+01, 1.00768568D+01, 1.01640296D+01, HgF - 8 1.02764205D+01, 1.04393907D+01, 1.07679782D+01, 1.09418584D+01, HgF - 9 1.11351424D+01, 1.14098298D+01, 1.16922190D+01, 1.20063405D+01, HgF - A 1.23682852D+01, 1.27781378D+01, 1.30706637D+01, 1.33560799D+01, HgF - B 1.37653050D+01, 1.41065243D+01, 1.47870864D+01, 1.51287436D+01, HgF - C 1.54611270D+01, 1.58151876D+01, 1.60998089D+01, 1.64812284D+01, HgF - D 1.68521928D+01, 1.70717271D+01, 1.71586019D+01, 1.72131267D+01, HgF - E 7*0.0D+00/ HgF - DATA TK_TlF/ 40422 - 1 1.000000000000, 1.003200061096, 1.008000195974, 1.020399981613, TlF - 2 1.052124821719, 1.133650199565, 1.231025044375, 1.340850176389, TlF - 3 1.415474960441, 1.491024799927, 1.636350015521, 1.793450043898, TlF - 4 1.952449847959, 2.054425176404, 2.157750246721, 2.351975049095, TlF - 5 2.703925112385, 2.951150059415, 3.171299863732, 3.464800102296, TlF - 6 3.568524933922, 3.684975428527, 3.767699959971, 3.853849735600, TlF - 7 3.908225145815, 3.969325119982, 4.023199939329, 4.060750287508, TlF - 8 4.096400024147, 4.191399873898, 4.234074814795, 4.277425145364, TlF - 9 4.325149835936, 4.369999872111, 4.428750039786, 4.488050104954, TlF - A 4.526199883637, 4.563874781241, 4.610449760183, 4.664375061532, TlF - B 4.726475133894, 4.787000272751, 4.855549661850, 4.926000031186, TlF - C 5.067275075053, 5.270325393921, 5.394150283928, 5.509275061331, TlF - D 5.667499531978, 5.816699957233, 5.927299805258, 5.971824954210, TlF - E 6.000000000000, 6*0.0D+00/ TlF - DATA K_TlF/ 40422 - 1 3.77550732D-05, 5.75688917D-02, 1.43134111D-01, 3.60211168D-01, TlF - 2 8.90541257D-01, 2.10307514D+00, 3.30960869D+00, 4.41710178D+00, TlF - 3 5.04632426D+00, 5.60020700D+00, 6.47758473D+00, 7.21684628D+00, TlF - 4 7.80966397D+00, 8.13036221D+00, 8.41915283D+00, 8.88474168D+00, TlF - 5 9.52605000D+00, 9.84864129D+00, 1.00682123D+01, 1.03035443D+01, TlF - 6 1.03845401D+01, 1.04766515D+01, 1.05406577D+01, 1.06061835D+01, TlF - 7 1.06506752D+01, 1.07114517D+01, 1.07825307D+01, 1.08448633D+01, TlF - 8 1.09141116D+01, 1.11357918D+01, 1.12454151D+01, 1.13593883D+01, TlF - 9 1.14875343D+01, 1.16130508D+01, 1.17942887D+01, 1.20113618D+01, TlF - A 1.21739593D+01, 1.23510194D+01, 1.25861832D+01, 1.28684277D+01, TlF - B 1.31902863D+01, 1.34895627D+01, 1.38051536D+01, 1.41022459D+01, TlF - C 1.46216128D+01, 1.52272713D+01, 1.55379858D+01, 1.57985020D+01, TlF - D 1.61237274D+01, 1.64053470D+01, 1.66028318D+01, 1.66802098D+01, TlF - E 1.67286288D+01, 6*0.0D+00/ TlF - DATA TK_PbF/ 40422 - 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019824971832, PbF - 2 1.050650067752, 1.129900118885, 1.224424883515, 1.331374962296, PbF - 3 1.402800150577, 1.475374902240, 1.613625007708, 1.763299836185, PbF - 4 1.918300027299, 2.044249923885, 2.174700114206, 2.294174900683, PbF - 5 2.414375063093, 2.572325198456, 2.759325084501, 2.966899833782, PbF - 6 3.140575248906, 3.235224694974, 3.321349985791, 3.499150133132, PbF - 7 3.566624916943, 3.632274739516, 3.723500056804, 3.813324867786, PbF - 8 3.879975113731, 3.942225077429, 4.068499946157, 4.123625217023, PbF - 9 4.175100178430, 4.242075234524, 4.301075025720, 4.339149961189, PbF - A 4.376349770458, 4.427999878278, 4.476125187824, 4.516175145459, PbF - B 4.554650231296, 4.607425075562, 4.670300035441, 4.725750260141, PbF - C 4.783350114803, 4.853074864017, 4.923674912892, 5.080174960200, PbF - D 5.270150423667, 5.393150067350, 5.508724949464, 5.657450252272, PbF - E 5.821825076543, 5.929100109631, 5.972399855594, 6.000000000000, PbF - F 3*0.0D+00/ PbF - DATA K_PbF/ 40422 - 1 3.52380932D-05, 5.02265585D-02, 1.23319969D-01, 3.10482649D-01, PbF - 2 7.68512829D-01, 1.82117486D+00, 2.87531182D+00, 3.85476512D+00, PbF - 3 4.40671068D+00, 4.89850331D+00, 5.67987374D+00, 6.35079742D+00, PbF - 4 6.90901563D+00, 7.28937480D+00, 7.63270591D+00, 7.91177315D+00, PbF - 5 8.16356436D+00, 8.45407977D+00, 8.74269104D+00, 9.00058520D+00, PbF - 6 9.17482796D+00, 9.25778632D+00, 9.32925906D+00, 9.48428155D+00, PbF - 7 9.55255940D+00, 9.62510958D+00, 9.73266967D+00, 9.83992026D+00, PbF - 8 9.91766945D+00, 9.99011770D+00, 1.01592225D+01, 1.02553736D+01, PbF - 9 1.03619116D+01, 1.05231066D+01, 1.06820618D+01, 1.07921856D+01, PbF - A 1.09066964D+01, 1.10820330D+01, 1.12698317D+01, 1.14479210D+01, PbF - B 1.16369828D+01, 1.19172841D+01, 1.22642410D+01, 1.25660987D+01, PbF - C 1.28658614D+01, 1.32041443D+01, 1.35178183D+01, 1.41182999D+01, PbF - D 1.47070808D+01, 1.50282996D+01, 1.52987642D+01, 1.56134742D+01, PbF - E 1.59299945D+01, 1.61238947D+01, 1.61999668D+01, 1.62478869D+01, PbF - F 3*0.0D+00/ PbF - DATA TK_LiNa/ 40422 - 1 1.000000000000, 1.007175180655, 1.018274947959, 1.046700106853, LiNa - 2 1.119874878964, 1.205399945008, 1.303949795199, 1.373499976557, LiNa - 3 1.445325187898, 1.585325056104, 1.723224867122, 1.863075086175, LiNa - 4 2.017574944175, 2.180475226847, 2.362800132741, 2.535775019340, LiNa - 5 2.698175122412, 2.847574849985, 2.985924849206, 3.104699581984, LiNa - 6 3.206675274776, 3.301125000688, 3.404449834514, 3.507474709728, LiNa - 7 3.597724893474, 3.677324782835, 3.747725376960, 3.818674905565, LiNa - 8 3.851450125068, 3.886449985588, 3.921024920407, 3.953675144895, LiNa - 9 4.045275025611, 4.080174972341, 4.122850347687, 4.166124777685, LiNa - A 4.210699923961, 4.293374714172, 4.378124720255, 4.460449974051, LiNa - B 4.586024855264, 4.694849721497, 4.850075368843, 4.991550095519, LiNa - C 5.124275119371, 5.263324985600, 5.447875174638, 5.698475060749, LiNa - D 5.879575013804, 5.953325201797, 6.000000000000, 8*0.0D+00/ LiNa - DATA K_LiNa/ 40422 - 1 1.77354184D-06, 1.14977855D-01, 2.89488602D-01, 7.18463749D-01, LiNa - 2 1.71387377D+00, 2.70480381D+00, 3.65723878D+00, 4.22898701D+00, LiNa - 3 4.74695816D+00, 5.58549555D+00, 6.24149286D+00, 6.77992307D+00, LiNa - 4 7.26217478D+00, 7.66946561D+00, 8.02677253D+00, 8.29033626D+00, LiNa - 5 8.48689273D+00, 8.63441181D+00, 8.74825115D+00, 8.83003810D+00, LiNa - 6 8.88713822D+00, 8.92738466D+00, 8.95820121D+00, 8.98198777D+00, LiNa - 7 9.00767329D+00, 9.04545232D+00, 9.10525376D+00, 9.21918441D+00, LiNa - 8 9.30285577D+00, 9.42167530D+00, 9.57234271D+00, 9.74474668D+00, LiNa - 9 1.03488025D+01, 1.06061329D+01, 1.09265067D+01, 1.12490490D+01, LiNa - A 1.15719087D+01, 1.21322461D+01, 1.26468104D+01, 1.30895702D+01, LiNa - B 1.36695570D+01, 1.40952078D+01, 1.46088012D+01, 1.50101687D+01, LiNa - C 1.53532095D+01, 1.56967223D+01, 1.61427526D+01, 1.67257871D+01, LiNa - D 1.71188374D+01, 1.72708764D+01, 1.73647240D+01, 8*0.0D+00/ LiNa - DATA TK_AsP/ 40422 - 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020624985599, AsP - 2 1.052724764388, 1.135200200761, 1.233500099227, 1.344524856367, AsP - 3 1.419475064529, 1.494524881085, 1.639249850180, 1.798675155599, AsP - 4 1.962975109533, 2.092474745286, 2.222949936137, 2.353749746217, AsP - 5 2.485524779282, 2.695124710737, 3.058475098251, 3.214174976071, AsP - 6 3.365649888996, 3.472074904601, 3.627874654923, 3.717599747288, AsP - 7 3.810550318725, 3.900874803633, 3.969500159094, 4.026149872504, AsP - 8 4.084050201549, 4.135600135157, 4.201075036395, 4.243575145745, AsP - 9 4.291399707261, 4.354424653473, 4.413100282250, 4.471425033854, AsP - A 4.548899970851, 4.631824803432, 4.726350155661, 4.822850180733, AsP - B 4.994175012930, 5.237700151022, 5.468875025813, 5.630400039926, AsP - C 5.814649647612, 5.926224982731, 5.971300044251, 6.000000000000, AsP - D 11*0.0D+00/ AsP - DATA K_AsP/ 40422 - 1 8.14525783D-05, 6.09336454D-02, 1.51661521D-01, 3.82152222D-01, AsP - 2 9.44672192D-01, 2.22813459D+00, 3.49883982D+00, 4.66293262D+00, AsP - 3 5.31818055D+00, 5.88809021D+00, 6.79225286D+00, 7.56516856D+00, AsP - 4 8.19064226D+00, 8.59704996D+00, 8.94940072D+00, 9.25620390D+00, AsP - 5 9.52438528D+00, 9.87581712D+00, 1.03115447D+01, 1.04503712D+01, AsP - 6 1.05683497D+01, 1.06484978D+01, 1.07840604D+01, 1.08840582D+01, AsP - 7 1.10084093D+01, 1.11444814D+01, 1.12517145D+01, 1.13400309D+01, AsP - 8 1.14314684D+01, 1.15193774D+01, 1.16546729D+01, 1.17661220D+01, AsP - 9 1.19197349D+01, 1.21669356D+01, 1.24314641D+01, 1.27113013D+01, AsP - A 1.30864128D+01, 1.34724031D+01, 1.38799796D+01, 1.42571368D+01, AsP - B 1.48375078D+01, 1.55061574D+01, 1.60229687D+01, 1.63397484D+01, AsP - C 1.66723364D+01, 1.68634101D+01, 1.69389370D+01, 1.69865979D+01, AsP - D 11*0.0D+00/ AsP - DATA TK_SbP/ 40422 - 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020374981170, SbP - 2 1.052049834229, 1.133500195671, 1.230450028221, 1.339900161108, SbP - 3 1.414449939575, 1.490049783273, 1.635175212944, 1.790249978376, SbP - 4 1.950399810423, 2.081600271293, 2.211074860535, 2.350025384837, SbP - 5 2.494150025145, 2.834875043707, 3.086799743570, 3.218124854132, SbP - 6 3.349475279417, 3.602499973975, 3.672799701001, 3.747675385526, SbP - 7 3.880100102040, 3.931450063157, 3.990574900998, 4.036025073183, SbP - 8 4.079525012289, 4.179975297838, 4.216849842551, 4.254700069099, SbP - 9 4.297999753262, 4.337524628646, 4.384500117150, 4.439399676739, SbP - A 4.516150149764, 4.596100073700, 4.678099898736, 4.758324874538, SbP - B 4.957850413714, 5.072125148869, 5.189174728600, 5.330750080317, SbP - C 5.461274840462, 5.625474915153, 5.804475193952, 5.921974748281, SbP - D 5.969675198846, 6.000000000000, 9*0.0D+00/ SbP - DATA K_SbP/ 40422 - 1 -3.41644434D-05, 5.99188306D-02, 1.48621180D-01, 3.74825989D-01, SbP - 2 9.26515072D-01, 2.18825383D+00, 3.43891934D+00, 4.58749635D+00, SbP - 3 5.24105431D+00, 5.81662073D+00, 6.72474802D+00, 7.47987201D+00, SbP - 4 8.09545267D+00, 8.51076000D+00, 8.86116986D+00, 9.18314920D+00, SbP - 5 9.46570359D+00, 9.96396234D+00, 1.02211738D+01, 1.03304921D+01, SbP - 6 1.04297730D+01, 1.06394285D+01, 1.07161393D+01, 1.08104766D+01, SbP - 7 1.10027228D+01, 1.10817551D+01, 1.11740656D+01, 1.12472539D+01, SbP - 8 1.13222382D+01, 1.15431848D+01, 1.16530088D+01, 1.17867088D+01, SbP - 9 1.19659566D+01, 1.21509836D+01, 1.23899606D+01, 1.26826757D+01, SbP - A 1.30919438D+01, 1.34968822D+01, 1.38789944D+01, 1.42187981D+01, SbP - B 1.49351165D+01, 1.52782611D+01, 1.55907607D+01, 1.59272370D+01, SbP - C 1.62065658D+01, 1.65272743D+01, 1.68497024D+01, 1.70506768D+01, SbP - D 1.71304466D+01, 1.71806938D+01, 9*0.0D+00/ SbP - DATA TK_BeS/ 40422 - 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019874972602, BeS - 2 1.050800042732, 1.130225126035, 1.225024901214, 1.332374982209, BeS - 3 1.404300181752, 1.477174942437, 1.616849828332, 1.772525051415, BeS - 4 1.931274855132, 2.085025046073, 2.235474771262, 2.374925020031, BeS - 5 2.496825260898, 2.665399896767, 2.806600034961, 2.938324855118, BeS - 6 3.096025098531, 3.206900321639, 3.317250047445, 3.527625139666, BeS - 7 3.626274772355, 3.723975160021, 3.840700026654, 3.953550164995, BeS - 8 4.029449827191, 4.108099963854, 4.158275138209, 4.209400142201, BeS - 9 4.259850184119, 4.308875169116, 4.361650002465, 4.416174774578, BeS - A 4.468649990722, 4.545799962982, 4.627449600248, 4.718524939980, BeS - B 4.811475173099, 4.984599711840, 5.100675256910, 5.233449908948, BeS - C 5.363350057900, 5.500100003352, 5.699574870904, 5.871900280524, BeS - D 5.950374894491, 6.000000000000, 9*0.0D+00/ BeS - DATA K_BeS/ 40422 - 1 1.80971547D-05, 5.48872578D-02, 1.35216952D-01, 3.40184517D-01, BeS - 2 8.42099680D-01, 1.99280687D+00, 3.14307596D+00, 4.20910609D+00, BeS - 3 4.80957774D+00, 5.34135051D+00, 6.18678941D+00, 6.92529456D+00, BeS - 4 7.52233725D+00, 7.99736382D+00, 8.39743050D+00, 8.73167562D+00, BeS - 5 9.00296670D+00, 9.34665030D+00, 9.60193876D+00, 9.81064014D+00, BeS - 6 1.00237453D+01, 1.01510422D+01, 1.02589398D+01, 1.03974132D+01, BeS - 7 1.04233795D+01, 1.04268224D+01, 1.04203200D+01, 1.04334193D+01, BeS - 8 1.04712475D+01, 1.05555318D+01, 1.06458512D+01, 1.07766168D+01, BeS - 9 1.09492930D+01, 1.11592334D+01, 1.14259969D+01, 1.17332374D+01, BeS - A 1.20441250D+01, 1.25015716D+01, 1.29616300D+01, 1.34306399D+01, BeS - B 1.38585713D+01, 1.45332068D+01, 1.49121067D+01, 1.52897497D+01, BeS - C 1.56147583D+01, 1.59218817D+01, 1.63267470D+01, 1.66507159D+01, BeS - D 1.67928438D+01, 1.68812818D+01, 9*0.0D+00/ BeS - DATA TK_BS/ 40422 - 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, BS - 2 1.054024794544, 1.138574839572, 1.239224884011, 1.353699997636, BS - 3 1.430949839611, 1.509125204739, 1.658124789443, 1.820475203568, BS - 4 1.985525142802, 2.104524622494, 2.221150058992, 2.329025086316, BS - 5 2.428349956710, 2.584825078621, 2.758024797746, 2.947075136307, BS - 6 3.168974851059, 3.357350062747, 3.467274753538, 3.571274963104, BS - 7 3.823125113141, 3.908325128824, 3.994075044507, 4.037250328970, BS - 8 4.075924994080, 4.161525169306, 4.199799839298, 4.238799986083, BS - 9 4.280249792728, 4.318799905541, 4.407300236490, 4.472724894704, BS - A 4.547374697105, 4.622975339903, 4.712449632775, 4.802549784478, BS - B 4.989224902507, 5.104974539592, 5.232700030752, 5.357949991155, BS - C 5.487375169142, 5.695299759772, 5.862375166769, 5.947100141820, BS - D 6.000000000000, 10*0.0D+00/ BS - DATA K_BS/ 40422 - 1 1.12127319D-04, 5.98151977D-02, 1.50199239D-01, 3.78779621D-01, BS - 2 9.36282446D-01, 2.21300423D+00, 3.48059840D+00, 4.65345419D+00, BS - 3 5.31403900D+00, 5.89435905D+00, 6.80328505D+00, 7.57200142D+00, BS - 4 8.18794984D+00, 8.55982018D+00, 8.88356323D+00, 9.15772599D+00, BS - 5 9.39447326D+00, 9.74216864D+00, 1.00887550D+01, 1.04129243D+01, BS - 6 1.07191322D+01, 1.09250017D+01, 1.10273130D+01, 1.11136841D+01, BS - 7 1.12624996D+01, 1.12839265D+01, 1.12927606D+01, 1.12972754D+01, BS - 8 1.13060003D+01, 1.13662300D+01, 1.14236806D+01, 1.15079780D+01, BS - 9 1.16281166D+01, 1.17671363D+01, 1.21637138D+01, 1.24938763D+01, BS - A 1.28731602D+01, 1.32387301D+01, 1.36351873D+01, 1.39930714D+01, BS - B 1.46196601D+01, 1.49461663D+01, 1.52652001D+01, 1.55457898D+01, BS - C 1.58106057D+01, 1.61989457D+01, 1.64895471D+01, 1.66322178D+01, BS - D 1.67201039D+01, 10*0.0D+00/ BS - DATA TK_MgS/ 40422 - 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019349964516, MgS - 2 1.049425163352, 1.126750038535, 1.218650021283, 1.323100119624, MgS - 3 1.392949936178, 1.464175133524, 1.600624907013, 1.749049973394, MgS - 4 1.900500091876, 2.015325285639, 2.139325180068, 2.255025127096, MgS - 5 2.368100195922, 2.725275317969, 2.937200036607, 3.184300277880, MgS - 6 3.450674937363, 3.544399939112, 3.638024906824, 3.730549675136, MgS - 7 3.820649823786, 3.900174656447, 3.975025383399, 4.020325418707, MgS - 8 4.064374681053, 4.179125119739, 4.228374807772, 4.276800011126, MgS - 9 4.348575077743, 4.466774866109, 4.516500089491, 4.568299971658, MgS - A 4.656550056097, 4.741275041232, 4.922724700472, 5.047599677186, MgS - B 5.180800178759, 5.317950030543, 5.446725065675, 5.663700181461, MgS - C 5.833575267635, 5.936650135374, 6.000000000000, 12*0.0D+00/ MgS - DATA K_MgS/ 40422 - 1 4.09248100D-05, 5.38324688D-02, 1.31289926D-01, 3.30119868D-01, MgS - 2 8.17322788D-01, 1.93886915D+00, 3.06079062D+00, 4.11011186D+00, MgS - 3 4.70264514D+00, 5.23229896D+00, 6.07662727D+00, 6.80086850D+00, MgS - 4 7.39064064D+00, 7.76527354D+00, 8.11855981D+00, 8.41172432D+00, MgS - 5 8.67101518D+00, 9.33918671D+00, 9.63482320D+00, 9.90012694D+00, MgS - 6 1.01142685D+01, 1.01769972D+01, 1.02354544D+01, 1.02922837D+01, MgS - 7 1.03538615D+01, 1.04264056D+01, 1.05339115D+01, 1.06315264D+01, MgS - 8 1.07566465D+01, 1.12097918D+01, 1.14444522D+01, 1.16932111D+01, MgS - 9 1.20929999D+01, 1.27999619D+01, 1.30955193D+01, 1.33926347D+01, MgS - A 1.38643627D+01, 1.42726737D+01, 1.50114810D+01, 1.54311196D+01, MgS - B 1.58179083D+01, 1.61665043D+01, 1.64600292D+01, 1.69035673D+01, MgS - C 1.72202750D+01, 1.74031909D+01, 1.75128454D+01, 12*0.0D+00/ MgS - DATA TK_AlS/ 40422 - 1 1.000000000000, 1.003350064949, 1.008450199903, 1.021575002429, AlS - 2 1.055124821156, 1.141499904122, 1.241699789868, 1.356125055419, AlS - 3 1.454199902280, 1.551499943383, 1.653750169928, 1.748674967951, AlS - 4 1.823625062165, 1.898700055362, 2.066674949871, 2.235099695847, AlS - 5 2.396750156789, 2.610674794478, 2.829400035423, 3.220025253230, AlS - 6 3.357175022917, 3.482625067996, 3.582225410593, 3.709550108378, AlS - 7 3.787900327050, 3.871500203276, 3.931775004842, 3.988450044438, AlS - 8 4.066324851382, 4.120324940832, 4.183825172020, 4.257874782707, AlS - 9 4.310150379377, 4.385000220680, 4.428374959032, 4.478774757010, AlS - A 4.545824958761, 4.614824804317, 4.700850000411, 4.788000297987, AlS - B 4.968199889782, 5.085499948244, 5.220700154820, 5.347424869556, AlS - C 5.478124856658, 5.683825171672, 5.843399917000, 5.940549697291, AlS - D 6.000000000000, 10*0.0D+00/ AlS - DATA K_AlS/ 40422 - 1 4.77217238D-05, 5.86003057D-02, 1.46944557D-01, 3.69993475D-01, AlS - 2 9.13061876D-01, 2.14916262D+00, 3.33563776D+00, 4.43267797D+00, AlS - 3 5.20220559D+00, 5.84572473D+00, 6.42381462D+00, 6.89252291D+00, AlS - 4 7.22660802D+00, 7.53499733D+00, 8.14645610D+00, 8.67111068D+00, AlS - 5 9.10781147D+00, 9.59661981D+00, 9.99576567D+00, 1.04937584D+01, AlS - 6 1.06196984D+01, 1.07193189D+01, 1.07893895D+01, 1.08660144D+01, AlS - 7 1.09046322D+01, 1.09415286D+01, 1.09722717D+01, 1.10139000D+01, AlS - 8 1.11100739D+01, 1.12122935D+01, 1.13721275D+01, 1.16116431D+01, AlS - 9 1.18154207D+01, 1.21519558D+01, 1.23634952D+01, 1.26152012D+01, AlS - A 1.29470156D+01, 1.32733816D+01, 1.36502578D+01, 1.39962822D+01, AlS - B 1.46094813D+01, 1.49479061D+01, 1.52924006D+01, 1.55808986D+01, AlS - C 1.58521038D+01, 1.62405469D+01, 1.65198952D+01, 1.66835026D+01, AlS - D 1.67817581D+01, 10*0.0D+00/ AlS - DATA TK_SiS/ 40422 - 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021224996228, SiS - 2 1.054274800343, 1.138624840878, 1.246249905343, 1.369549871926, SiS - 3 1.449899826209, 1.534699854666, 1.621249911697, 1.714925166225, SiS - 4 1.826399840178, 1.941950107742, 2.049650120886, 2.172174703903, SiS - 5 2.285674995114, 2.394850419204, 2.628924883169, 2.845625149756, SiS - 6 3.126024836451, 3.324874815805, 3.486049874046, 3.639950317523, SiS - 7 3.750624884794, 3.862375170848, 3.941549933378, 3.981499858535, SiS - 8 4.020050464295, 4.070999922285, 4.115049788561, 4.181550043991, SiS - 9 4.239374893510, 4.296474815062, 4.351675108693, 4.415174939679, SiS - A 4.471649994909, 4.543024645744, 4.617825248222, 4.707150376330, SiS - B 4.797199705468, 4.993525120781, 5.211324814991, 5.349375253294, SiS - C 5.478549782137, 5.645125430046, 5.797949746103, 5.920275039735, SiS - D 5.969100077898, 6.000000000000, 9*0.0D+00/ SiS - DATA K_SiS/ 40422 - 1 -6.70964096D-05, 5.79910948D-02, 1.45620264D-01, 3.66384828D-01, SiS - 2 9.05520497D-01, 2.12524573D+00, 3.40768551D+00, 4.58498379D+00, SiS - 3 5.22492443D+00, 5.81746828D+00, 6.35291073D+00, 6.86963795D+00, SiS - 4 7.41655297D+00, 7.92120174D+00, 8.34556972D+00, 8.78378849D+00, SiS - 5 9.15346470D+00, 9.47941618D+00, 1.00833255D+01, 1.05259825D+01, SiS - 6 1.09501679D+01, 1.11759944D+01, 1.13336592D+01, 1.14757944D+01, SiS - 7 1.15738534D+01, 1.16584019D+01, 1.16963265D+01, 1.17061954D+01, SiS - 8 1.17113599D+01, 1.17182814D+01, 1.17343476D+01, 1.18002196D+01, SiS - 9 1.19152977D+01, 1.20860432D+01, 1.22988881D+01, 1.25851804D+01, SiS - A 1.28587499D+01, 1.32069199D+01, 1.35566474D+01, 1.39418424D+01, SiS - B 1.42918148D+01, 1.49372694D+01, 1.55121832D+01, 1.58239429D+01, SiS - C 1.60897782D+01, 1.64058513D+01, 1.66769904D+01, 1.68848022D+01, SiS - D 1.69659771D+01, 1.70169050D+01, 9*0.0D+00/ SiS - DATA TK_PS/ 40422 - 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020124976742, PS - 2 1.051399942651, 1.131875157713, 1.227974956396, 1.336600073437, PS - 3 1.410524861404, 1.485425150996, 1.631250141197, 1.785549849631, PS - 4 1.937700017961, 2.072475213561, 2.224575299247, 2.343900022022, PS - 5 2.461274822888, 2.617250243340, 2.860074658513, 3.248475264090, PS - 6 3.426424962095, 3.588874918153, 3.706075148921, 3.813924767230, PS - 7 3.903225026775, 3.983374917809, 4.051849871416, 4.118925051351, PS - 8 4.229249655762, 4.275824801715, 4.324024962647, 4.370800046080, PS - 9 4.416924650752, 4.493225182283, 4.538650200811, 4.582100365596, PS - A 4.668224697950, 4.794825048919, 4.888500022201, 4.996925288209, PS - B 5.195449799044, 5.443399946865, 5.617250252614, 5.813524829700, PS - C 5.924900163901, 5.970800130003, 6.000000000000, 12*0.0D+00/ PS - DATA K_PS/ 40422 - 1 -4.96476127D-05, 5.81802528D-02, 1.44110617D-01, 3.62499115D-01, PS - 2 8.96297946D-01, 2.11993704D+00, 3.33952487D+00, 4.46336089D+00, PS - 3 5.10349089D+00, 5.66764400D+00, 6.57096507D+00, 7.31524388D+00, PS - 4 7.89735161D+00, 8.32071755D+00, 8.72048909D+00, 8.98997538D+00, PS - 5 9.22557394D+00, 9.50086823D+00, 9.85396962D+00, 1.02629367D+01, PS - 6 1.04077717D+01, 1.05388391D+01, 1.06468744D+01, 1.07606039D+01, PS - 7 1.08613363D+01, 1.09519320D+01, 1.10292910D+01, 1.11129671D+01, PS - 8 1.13245473D+01, 1.14678619D+01, 1.16590703D+01, 1.18828125D+01, PS - 9 1.21305151D+01, 1.25677260D+01, 1.28287009D+01, 1.30717398D+01, PS - A 1.35242779D+01, 1.41105528D+01, 1.44886832D+01, 1.48770671D+01, PS - B 1.54803746D+01, 1.60919441D+01, 1.64566135D+01, 1.68270007D+01, PS - C 1.70236991D+01, 1.71026331D+01, 1.71522925D+01, 12*0.0D+00/ PS - DATA TK_CaS/ 40422 - 1 1.000000000000, 1.003075057884, 1.007550192046, 1.019199962206, CaS - 2 1.049050154990, 1.125775022386, 1.217325204538, 1.321300188331, CaS - 3 1.391224891417, 1.461700077463, 1.597149828263, 1.743674864941, CaS - 4 1.893599947501, 2.014500231657, 2.139950310426, 2.253474803146, CaS - 5 2.368100195922, 2.531450036859, 2.714300010534, 3.056350072479, CaS - 6 3.257074764009, 3.355024533569, 3.453375188203, 3.551774904043, CaS - 7 3.656850112194, 3.738550001553, 3.816899977799, 3.878024688589, CaS - 8 3.940949805332, 4.027450142332, 4.068849891652, 4.114849803836, CaS - 9 4.187150068531, 4.256899809916, 4.303950083962, 4.351200182851, CaS - A 4.468374931692, 4.517524922867, 4.575024799954, 4.647225071547, CaS - B 4.720675150201, 4.880325076616, 4.989324886289, 5.109699701503, CaS - C 5.248325275060, 5.381549857939, 5.612900117803, 5.798799931437, CaS - D 5.924350048028, 5.970375202893, 6.000000000000, 8*0.0D+00/ CaS - DATA K_CaS/ 40422 - 1 -3.53571547D-05, 5.32153570D-02, 1.30092232D-01, 3.26871662D-01, CaS - 2 8.09717405D-01, 1.92187109D+00, 3.03992283D+00, 4.08567267D+00, CaS - 3 4.67973921D+00, 5.20490067D+00, 6.04595001D+00, 6.76482034D+00, CaS - 4 7.35284554D+00, 7.74840394D+00, 8.10414727D+00, 8.38893894D+00, CaS - 5 8.64740404D+00, 8.97216364D+00, 9.28012518D+00, 9.71671812D+00, CaS - 6 9.90527116D+00, 9.98390028D+00, 1.00571797D+01, 1.01308016D+01, CaS - 7 1.02252348D+01, 1.03278136D+01, 1.04687036D+01, 1.06203825D+01, CaS - 8 1.08225226D+01, 1.11649658D+01, 1.13433789D+01, 1.15447162D+01, CaS - 9 1.18622917D+01, 1.21764660D+01, 1.24002749D+01, 1.26378907D+01, CaS - A 1.32642420D+01, 1.35270526D+01, 1.38240469D+01, 1.41746771D+01, CaS - B 1.45031513D+01, 1.51238690D+01, 1.54848239D+01, 1.58361270D+01, CaS - C 1.61919616D+01, 1.64962377D+01, 1.69632133D+01, 1.73010305D+01, CaS - D 1.75169029D+01, 1.75941792D+01, 1.76434698D+01, 8*0.0D+00/ CaS - DATA TK_ScS/ 40422 - 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020824989142, ScS - 2 1.053199775406, 1.136449989204, 1.235675135319, 1.347724864274, ScS - 3 1.430624831384, 1.513074833729, 1.668875043969, 1.836175067529, ScS - 4 1.986975165974, 2.130525007532, 2.269625375791, 2.644450349865, ScS - 5 2.801974852294, 2.983649880760, 3.172324697392, 3.344950279725, ScS - 6 3.426050026130, 3.503799854757, 3.662050286908, 3.763199947165, ScS - 7 3.862375170848, 3.968224874132, 4.069674763177, 4.158625078897, ScS - 8 4.226375146750, 4.291299723974, 4.333675273112, 4.375774862544, ScS - 9 4.431600034943, 4.493950059511, 4.555725179779, 4.616200028841, ScS - A 4.692550115761, 4.770200411024, 4.940624709219, 5.148574857075, ScS - B 5.281224986951, 5.406450035732, 5.590825009563, 5.790299906017, ScS - C 5.915424882783, 5.967049815261, 6.000000000000, 12*0.0D+00/ ScS - DATA K_ScS/ 40422 - 1 -7.97104367D-05, 5.86902499D-02, 1.46531853D-01, 3.69587789D-01, ScS - 2 9.13087040D-01, 2.15348928D+00, 3.38067366D+00, 4.50412529D+00, ScS - 3 5.19256311D+00, 5.78025341D+00, 6.68579215D+00, 7.44719209D+00, ScS - 4 8.01518105D+00, 8.48856503D+00, 8.90015923D+00, 9.80364556D+00, ScS - 5 1.00939018D+01, 1.03686565D+01, 1.05974664D+01, 1.07690408D+01, ScS - 6 1.08420784D+01, 1.09119120D+01, 1.10785384D+01, 1.12246931D+01, ScS - 7 1.14068041D+01, 1.16371765D+01, 1.18838848D+01, 1.21215663D+01, ScS - 8 1.23260165D+01, 1.25541370D+01, 1.27239842D+01, 1.29082293D+01, ScS - 9 1.31698303D+01, 1.34719281D+01, 1.37678722D+01, 1.40456875D+01, ScS - A 1.43735879D+01, 1.46791421D+01, 1.52592525D+01, 1.58353289D+01, ScS - B 1.61490411D+01, 1.64178168D+01, 1.67785434D+01, 1.71365836D+01, ScS - C 1.73495847D+01, 1.74355259D+01, 1.74898751D+01, 12*0.0D+00/ ScS - DATA TK_TiS/ 40422 - 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019924973372, TiS - 2 1.050925021882, 1.130300127475, 1.223549857216, 1.335475056982, TiS - 3 1.459225011081, 1.591725194637, 1.747399948616, 1.906749913146, TiS - 4 2.009200061139, 2.110474774642, 2.215750027542, 2.310125407810, TiS - 5 2.609449740602, 2.783850040420, 2.993625124149, 3.135700110136, TiS - 6 3.271000294627, 3.539275076706, 3.620875086770, 3.708725242193, TiS - 7 3.875999822743, 3.973425045031, 4.080325003376, 4.149074775989, TiS - 8 4.234324772207, 4.302449789599, 4.346799973181, 4.385925066651, TiS - 9 4.443574922005, 4.494899898638, 4.567050012845, 4.639250180842, TiS - A 4.721774972619, 4.805000312401, 4.976875075723, 5.186600154088, TiS - B 5.463549856821, 5.631524848134, 5.817650104151, 5.926474941458, TiS - C 6.000000000000, 14*0.0D+00/ TiS - DATA K_TiS/ 40422 - 1 -1.07152478D-04, 5.80842547D-02, 1.43729797D-01, 3.61510400D-01, TiS - 2 8.94800203D-01, 2.11282524D+00, 3.31149420D+00, 4.48295861D+00, TiS - 3 5.51216170D+00, 6.37656106D+00, 7.15892195D+00, 7.77781162D+00, TiS - 4 8.11157787D+00, 8.40988835D+00, 8.69772379D+00, 8.94163466D+00, TiS - 5 9.63004168D+00, 9.95886051D+00, 1.02793601D+01, 1.04559069D+01, TiS - 6 1.06025476D+01, 1.08865683D+01, 1.09872303D+01, 1.11097921D+01, TiS - 7 1.13885344D+01, 1.15754756D+01, 1.17987397D+01, 1.19559008D+01, TiS - 8 1.21811763D+01, 1.24029068D+01, 1.25718919D+01, 1.27356990D+01, TiS - 9 1.29948625D+01, 1.32340777D+01, 1.35686182D+01, 1.38896464D+01, TiS - A 1.42324783D+01, 1.45505298D+01, 1.51262414D+01, 1.57077153D+01, TiS - B 1.63321798D+01, 1.66588542D+01, 1.69922253D+01, 1.71775289D+01, TiS - C 1.72997661D+01, 14*0.0D+00/ TiS - DATA TK_CrS/ 40422 - 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019924973372, CrS - 2 1.050900026052, 1.130525131794, 1.225774913729, 1.333650014753, CrS - 3 1.405600096211, 1.478374972333, 1.617074832901, 1.768824949142, CrS - 4 1.924725176116, 2.049950187259, 2.184025199096, 2.303725037656, CrS - 5 2.419474972044, 2.704649992007, 2.846649976844, 3.001049824397, CrS - 6 3.112300144760, 3.220550168007, 3.317075011341, 3.446775063433, CrS - 7 3.660775018344, 3.821650037350, 3.885000240363, 3.947275159719, CrS - 8 4.026599965906, 4.088299795836, 4.134000025328, 4.172974757399, CrS - 9 4.272375071291, 4.315599704126, 4.356399838030, 4.483149978971, CrS - A 4.540974803861, 4.599850367960, 4.672299695499, 4.746050103960, CrS - B 4.902750108689, 5.013049926226, 5.139750276198, 5.262024893513, CrS - C 5.391775043586, 5.634800192766, 5.841949808548, 5.938899763057, CrS - D 6.000000000000, 10*0.0D+00/ CrS - DATA K_CrS/ 40422 - 1 5.17600417D-05, 6.16384702D-02, 1.52277461D-01, 3.82735157D-01, CrS - 2 9.46496926D-01, 2.23811826D+00, 3.52817968D+00, 4.71889581D+00, CrS - 3 5.38394611D+00, 5.97014520D+00, 6.89309492D+00, 7.68105571D+00, CrS - 4 8.31924465D+00, 8.74267263D+00, 9.13378547D+00, 9.44317218D+00, CrS - 5 9.71413250D+00, 1.02763306D+01, 1.05019931D+01, 1.07098822D+01, CrS - 6 1.08386422D+01, 1.09506969D+01, 1.10443363D+01, 1.11730187D+01, CrS - 7 1.14355816D+01, 1.17135443D+01, 1.18549173D+01, 1.20147953D+01, CrS - 8 1.22456595D+01, 1.24418209D+01, 1.25949156D+01, 1.27312386D+01, CrS - 9 1.31151553D+01, 1.33046488D+01, 1.34970276D+01, 1.41438284D+01, CrS - A 1.44386762D+01, 1.47259851D+01, 1.50559787D+01, 1.53635040D+01, CrS - B 1.59294333D+01, 1.62684533D+01, 1.66114254D+01, 1.69060880D+01, CrS - C 1.71893368D+01, 1.76633133D+01, 1.80295835D+01, 1.81932254D+01, CrS - D 1.82944421D+01, 10*0.0D+00/ CrS - DATA TK_CuS/ 40422 - 1 1.000000000000, 1.003100058526, 1.007675193137, 1.019574967981, CuS - 2 1.050000176174, 1.128250072184, 1.220774808013, 1.326324848469, CuS - 3 1.399175073522, 1.473074857696, 1.615199794826, 1.760975075914, CuS - 4 1.913099931206, 2.037675360262, 2.160900051536, 2.348725107486, CuS - 5 2.557149952010, 2.699174949972, 2.849825345911, 3.026975049501, CuS - 6 3.160424923842, 3.262774871685, 3.365274808220, 3.553274948032, CuS - 7 3.621575236497, 3.695974916934, 3.774149755673, 3.855599680264, CuS - 8 3.927349808551, 3.995575007726, 4.119349980136, 4.180775173533, CuS - 9 4.243800108231, 4.300150184565, 4.350275327263, 4.464700100843, CuS - A 4.534524920048, 4.605799712193, 4.690499698560, 4.776900012157, CuS - B 4.957575460654, 5.074524893077, 5.211349810413, 5.337574646676, CuS - C 5.469050060961, 5.678775043584, 5.841299917685, 5.939699630773, CuS - D 6.000000000000, 10*0.0D+00/ CuS - DATA K_CuS/ 40422 - 1 -1.89456243D-05, 5.47112321D-02, 1.34826465D-01, 3.39635740D-01, CuS - 2 8.40634445D-01, 1.99259743D+00, 3.13690036D+00, 4.20891827D+00, CuS - 3 4.83107150D+00, 5.38132761D+00, 6.25565580D+00, 6.96122924D+00, CuS - 4 7.54989268D+00, 7.94956793D+00, 8.28781690D+00, 8.71176717D+00, CuS - 5 9.07273304D+00, 9.26637497D+00, 9.43692253D+00, 9.60314650D+00, CuS - 6 9.70999676D+00, 9.78384144D+00, 9.85313503D+00, 9.98405954D+00, CuS - 7 1.00400839D+01, 1.01098287D+01, 1.01935378D+01, 1.02916854D+01, CuS - 8 1.03888205D+01, 1.04964299D+01, 1.07707544D+01, 1.09677148D+01, CuS - 9 1.12221328D+01, 1.14955251D+01, 1.17714674D+01, 1.24696622D+01, CuS - A 1.29012270D+01, 1.33211496D+01, 1.37811391D+01, 1.42035213D+01, CuS - B 1.49472778D+01, 1.53453876D+01, 1.57475121D+01, 1.60715074D+01, CuS - C 1.63729647D+01, 1.68000762D+01, 1.71001527D+01, 1.72728078D+01, CuS - D 1.73760076D+01, 10*0.0D+00/ CuS - DATA TK_GeS/ 40422 - 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019699969907, GeS - 2 1.050350117793, 1.129025094119, 1.223824865482, 1.330924953335, GeS - 3 1.401225118929, 1.472249840224, 1.608150079817, 1.759575228109, GeS - 4 1.902275127525, 2.210200018817, 2.324424916688, 2.448525048123, GeS - 5 2.547049741470, 2.641950022004, 2.772575043476, 2.912725336108, GeS - 6 3.083800242493, 3.269625379694, 3.517149980372, 3.654324849087, GeS - 7 3.766225127898, 3.854424645107, 3.936425199337, 4.014400212246, GeS - 8 4.091149963214, 4.134900217397, 4.181375073242, 4.232375055216, GeS - 9 4.286500160660, 4.355474651669, 4.453825120394, 4.526224888854, GeS - A 4.608174976197, 4.689024756025, 4.767900006597, 4.964825101835, GeS - B 5.076100044168, 5.191474898078, 5.331075147757, 5.458025363161, GeS - C 5.621475206637, 5.799925176732, 5.920350026877, 5.969025062122, GeS - D 6.000000000000, 10*0.0D+00/ GeS - DATA K_GeS/ 40422 - 1 -1.19778947D-05, 5.53101542D-02, 1.36078521D-01, 3.42707079D-01, GeS - 2 8.48540184D-01, 2.00855407D+00, 3.17964418D+00, 4.26209827D+00, GeS - 3 4.86012941D+00, 5.38960412D+00, 6.23305295D+00, 6.97264066D+00, GeS - 4 7.53091346D+00, 8.45631849D+00, 8.75185909D+00, 9.06664251D+00, GeS - 5 9.31530881D+00, 9.55248304D+00, 9.86936981D+00, 1.01868115D+01, GeS - 6 1.05282185D+01, 1.08352710D+01, 1.11628051D+01, 1.13205501D+01, GeS - 7 1.14406204D+01, 1.15286622D+01, 1.16050375D+01, 1.16801904D+01, GeS - 8 1.17806386D+01, 1.18642423D+01, 1.19824566D+01, 1.21498756D+01, GeS - 9 1.23684483D+01, 1.26975261D+01, 1.32228437D+01, 1.36139538D+01, GeS - A 1.40336762D+01, 1.44135072D+01, 1.47498888D+01, 1.54605295D+01, GeS - B 1.57964054D+01, 1.61064808D+01, 1.64408862D+01, 1.67151781D+01, GeS - C 1.70376039D+01, 1.73617562D+01, 1.75690519D+01, 1.76508616D+01, GeS - D 1.77024178D+01, 10*0.0D+00/ GeS - DATA TK_AsS/ 40422 - 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020499983385, AsS - 2 1.052399775849, 1.134400219034, 1.232250078790, 1.342675170326, AsS - 3 1.417375002339, 1.492199819998, 1.635625137336, 1.793175039770, AsS - 4 1.955474927659, 2.075099842357, 2.203900110770, 2.329250049589, AsS - 5 2.445974886563, 2.620800047363, 2.768900228998, 3.002774640056, AsS - 6 3.239999774583, 3.393275086378, 3.595525178420, 3.717899810264, AsS - 7 3.849050171531, 3.931600036242, 4.013149953365, 4.085824906915, AsS - 8 4.154349836146, 4.209125188163, 4.258724955467, 4.305725181179, AsS - 9 4.352799929023, 4.398249903350, 4.441549899633, 4.520925305218, AsS - A 4.610649803732, 4.700274881503, 4.782925184299, 4.865999984825, AsS - B 5.032800225592, 5.260050233955, 5.480424619587, 5.640250309759, AsS - C 5.822175147700, 5.929175125447, 5.972424851307, 6.000000000000, AsS - D 11*0.0D+00/ AsS - DATA K_AsS/ 40422 - 1 -1.77697075D-08, 5.66582976D-02, 1.41363087D-01, 3.56419946D-01, AsS - 2 8.81435855D-01, 2.08163455D+00, 3.27406314D+00, 4.36868574D+00, AsS - 3 4.98779967D+00, 5.52762616D+00, 6.38237067D+00, 7.11601552D+00, AsS - 4 7.71444227D+00, 8.08360542D+00, 8.43255548D+00, 8.73573833D+00, AsS - 5 8.99137737D+00, 9.32965392D+00, 9.57507370D+00, 9.89092609D+00, AsS - 6 1.01371174D+01, 1.02684082D+01, 1.04354503D+01, 1.05493791D+01, AsS - 7 1.06833580D+01, 1.07672354D+01, 1.08456182D+01, 1.09148657D+01, AsS - 8 1.09913102D+01, 1.10741855D+01, 1.11781492D+01, 1.13099807D+01, AsS - 9 1.14770231D+01, 1.16681024D+01, 1.18705323D+01, 1.22681775D+01, AsS - A 1.27202714D+01, 1.31468463D+01, 1.35089750D+01, 1.38416291D+01, AsS - B 1.44230324D+01, 1.50660311D+01, 1.55744865D+01, 1.58965172D+01, AsS - C 1.62318469D+01, 1.64182107D+01, 1.64918031D+01, 1.65382729D+01, AsS - D 11*0.0D+00/ AsS - DATA TK_SeS/ 40422 - 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, SeS - 2 1.051649900950, 1.132525170361, 1.228874982699, 1.337700092811, SeS - 3 1.411024871867, 1.485350149203, 1.627500067786, 1.780425145995, SeS - 4 1.937450014774, 2.095600167688, 2.240399871577, 2.378924891863, SeS - 5 2.502774648333, 2.721125091585, 3.005774980251, 3.132599733745, SeS - 6 3.270725340256, 3.411650188378, 3.529899747043, 3.644350309109, SeS - 7 3.750599888890, 3.866350072024, 3.942925060116, 4.023924816272, SeS - 8 4.099000176430, 4.170300036921, 4.215550075310, 4.260950057954, SeS - 9 4.304525204097, 4.347199906861, 4.389925341106, 4.431150112012, SeS - A 4.504349971873, 4.587249662272, 4.669574993415, 4.748200299801, SeS - B 4.825324859215, 5.020175441318, 5.219175099111, 5.463174777020, SeS - C 5.628274735776, 5.813724797328, 5.925325131314, 5.970950104278, SeS - D 6.000000000000, 10*0.0D+00/ SeS - DATA K_SeS/ 40422 - 1 3.02779342D-05, 5.78416845D-02, 1.43604061D-01, 3.61728132D-01, SeS - 2 8.94061442D-01, 2.11397763D+00, 3.32639072D+00, 4.44255780D+00, SeS - 3 5.07240102D+00, 5.62845621D+00, 6.50617218D+00, 7.24238761D+00, SeS - 4 7.83378504D+00, 8.30494587D+00, 8.65775699D+00, 8.94623971D+00, SeS - 5 9.17374326D+00, 9.51765439D+00, 9.88233118D+00, 1.00258802D+01, SeS - 6 1.01729301D+01, 1.03138441D+01, 1.04267683D+01, 1.05335440D+01, SeS - 7 1.06303323D+01, 1.07284368D+01, 1.07850054D+01, 1.08368009D+01, SeS - 8 1.08848577D+01, 1.09500934D+01, 1.10160206D+01, 1.11127333D+01, SeS - 9 1.12410335D+01, 1.14018112D+01, 1.15935587D+01, 1.18003592D+01, SeS - A 1.21948240D+01, 1.26445961D+01, 1.30665374D+01, 1.34369226D+01, SeS - B 1.37684167D+01, 1.44823256D+01, 1.50692212D+01, 1.56549388D+01, SeS - C 1.59951662D+01, 1.63422672D+01, 1.65386453D+01, 1.66168806D+01, SeS - D 1.66661611D+01, 10*0.0D+00/ SeS - DATA TK_SrS/ 40422 - 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019349964516, SrS - 2 1.049450163909, 1.126825039777, 1.218949972128, 1.323675031029, SrS - 3 1.394474961443, 1.466625182580, 1.605450029963, 1.753075076871, SrS - 4 1.902650137509, 2.027375135094, 2.157550281209, 2.277050067116, SrS - 5 2.398599844146, 2.562799956864, 2.775124645267, 3.030174782255, SrS - 6 3.229499618581, 3.322400209671, 3.413650190771, 3.492425301839, SrS - 7 3.568774891993, 3.674850155704, 3.783500095890, 3.853174841830, SrS - 8 3.917549571421, 4.008174842010, 4.047449656078, 4.090500077278, SrS - 9 4.133874998651, 4.172974757399, 4.266400114736, 4.300800072944, SrS - A 4.339224976537, 4.392474930886, 4.484249791715, 4.549450086684, SrS - B 4.623375268885, 4.748975171696, 4.879700068535, 5.013525026167, SrS - C 5.141550089415, 5.273324895297, 5.399099767959, 5.639600264695, SrS - D 5.854999523819, 5.943399959207, 6.000000000000, 8*0.0D+00/ SrS - DATA K_SrS/ 40422 - 1 2.04730952D-05, 5.38062861D-02, 1.31255499D-01, 3.30064322D-01, SrS - 2 8.17608144D-01, 1.93964884D+00, 3.06378592D+00, 4.11487734D+00, SrS - 3 4.71423517D+00, 5.24877660D+00, 6.10239461D+00, 6.81757475D+00, SrS - 4 7.39707709D+00, 7.79897649D+00, 8.15917329D+00, 8.44786150D+00, SrS - 5 8.70792270D+00, 9.01371316D+00, 9.34106990D+00, 9.64707002D+00, SrS - 6 9.83328936D+00, 9.90784241D+00, 9.97599890D+00, 1.00342884D+01, SrS - 7 1.00966716D+01, 1.02129612D+01, 1.04013660D+01, 1.05737967D+01, SrS - 8 1.07725056D+01, 1.11050598D+01, 1.12605862D+01, 1.14340221D+01, SrS - 9 1.16097707D+01, 1.17690077D+01, 1.21640486D+01, 1.23201170D+01, SrS - A 1.25033705D+01, 1.27713363D+01, 1.32512063D+01, 1.35861136D+01, SrS - B 1.39453436D+01, 1.44924676D+01, 1.49793517D+01, 1.54041975D+01, SrS - C 1.57555313D+01, 1.60741608D+01, 1.63477091D+01, 1.68140151D+01, SrS - D 1.71916836D+01, 1.73397417D+01, 1.74329688D+01, 8*0.0D+00/ SrS - DATA TK_YS/ 40422 - 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, YS - 2 1.051924855080, 1.133125185936, 1.230700035244, 1.340625173166, YS - 3 1.414449939575, 1.488774987328, 1.630775129784, 1.786549874668, YS - 4 1.941400088445, 2.072900155363, 2.201475124210, 2.315374650657, YS - 5 2.427724832978, 2.557799957839, 2.721799977698, 2.861900047715, YS - 6 3.024724671577, 3.165174919396, 3.310175382280, 3.392674956010, YS - 7 3.472174887871, 3.626599719330, 3.730049568788, 3.824749838222, YS - 8 3.939499685295, 3.996050109420, 4.051924858498, 4.106974953160, YS - 9 4.159974850121, 4.232475077521, 4.301724914099, 4.345675159707, YS - A 4.385050212354, 4.491024985566, 4.556050123218, 4.620850057839, YS - B 4.697725180234, 4.775474706680, 4.941474893967, 5.152900073321, YS - C 5.285674990966, 5.407175191340, 5.590924992286, 5.789675008481, YS - D 5.915149928743, 5.966949831686, 6.000000000000, 8*0.0D+00/ YS - DATA K_YS/ 40422 - 1 7.99880459D-05, 5.78368057D-02, 1.43292260D-01, 3.60362852D-01, YS - 2 8.90814250D-01, 2.10406116D+00, 3.31867995D+00, 4.43183390D+00, YS - 3 5.05723590D+00, 5.60563118D+00, 6.47143720D+00, 7.21386160D+00, YS - 4 7.80010734D+00, 8.21466512D+00, 8.56928275D+00, 8.85571472D+00, YS - 5 9.12150479D+00, 9.41258526D+00, 9.75026145D+00, 1.00059995D+01, YS - 6 1.02614561D+01, 1.04478088D+01, 1.06129166D+01, 1.06984327D+01, YS - 7 1.07793548D+01, 1.09550295D+01, 1.11071878D+01, 1.12774652D+01, YS - 8 1.15132962D+01, 1.16361301D+01, 1.17599500D+01, 1.18848499D+01, YS - 9 1.20106086D+01, 1.22017042D+01, 1.24202718D+01, 1.25818698D+01, YS - A 1.27405160D+01, 1.32045673D+01, 1.34920372D+01, 1.37669183D+01, YS - B 1.40716800D+01, 1.43546714D+01, 1.48813545D+01, 1.54334878D+01, YS - C 1.57323034D+01, 1.59828126D+01, 1.63315823D+01, 1.66808157D+01, YS - D 1.68911517D+01, 1.69762806D+01, 1.70301540D+01, 8*0.0D+00/ YS - DATA TK_SnS/ 40422 - 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020374981170, SnS - 2 1.052049834229, 1.133475195022, 1.230375026114, 1.340375169584, SnS - 3 1.415349957685, 1.491199802916, 1.633800208211, 1.777350144709, SnS - 4 1.936099978883, 2.083100362518, 2.230224596657, 2.340700041426, SnS - 5 2.439674636448, 2.608399925062, 2.803399950834, 2.948999976008, SnS - 6 3.030724898485, 3.101775073151, 3.275224671839, 3.388324981161, SnS - 7 3.488375027707, 3.583750257435, 3.670499974276, 3.862725160352, SnS - 8 3.926899881403, 3.992875251926, 4.057624905831, 4.132474709444, SnS - 9 4.180425232036, 4.229049690507, 4.276925037974, 4.321625034860, SnS - A 4.368625115583, 4.424850149855, 4.476575115308, 4.551849884443, SnS - B 4.630949960955, 4.720175230921, 4.810725295328, 4.989374878180, SnS - C 5.208650263407, 5.344750216885, 5.468975045897, 5.629174930042, SnS - D 5.801349963732, 5.921149889722, 5.969325125226, 6.000000000000, SnS - E 7*0.0D+00/ SnS - DATA K_SnS/ 40422 - 1 -3.36214625D-05, 5.62299310D-02, 1.39477692D-01, 3.51794787D-01, SnS - 2 8.69757012D-01, 2.05493043D+00, 3.23117017D+00, 4.31893541D+00, SnS - 3 4.93897574D+00, 5.48440930D+00, 6.33141341D+00, 7.00520864D+00, SnS - 4 7.60186594D+00, 8.05634767D+00, 8.44466022D+00, 8.70291945D+00, SnS - 5 8.91388971D+00, 9.23530727D+00, 9.56772407D+00, 9.81429291D+00, SnS - 6 9.95837657D+00, 1.00869455D+01, 1.04030975D+01, 1.06008324D+01, SnS - 7 1.07658904D+01, 1.09137695D+01, 1.10394294D+01, 1.12714852D+01, SnS - 8 1.13280516D+01, 1.13771756D+01, 1.14267640D+01, 1.15090908D+01, SnS - 9 1.15892716D+01, 1.17001164D+01, 1.18417182D+01, 1.20030609D+01, SnS - A 1.21993829D+01, 1.24599723D+01, 1.27121786D+01, 1.30793990D+01, SnS - B 1.34469563D+01, 1.38277915D+01, 1.41759559D+01, 1.47633259D+01, SnS - C 1.53476156D+01, 1.56573778D+01, 1.59151574D+01, 1.62218504D+01, SnS - D 1.65285866D+01, 1.67321882D+01, 1.68123303D+01, 1.68629175D+01, SnS - E 7*0.0D+00/ SnS - DATA TK_TeS/ 40422 - 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020874990028, TeS - 2 1.053324778306, 1.136749938430, 1.236075144784, 1.347949869343, TeS - 3 1.423875155309, 1.500275000296, 1.647675025908, 1.811824987537, TeS - 4 1.977824953170, 2.089650065259, 2.203500180997, 2.306974976472, TeS - 5 2.409274970778, 2.699974812020, 2.936450164391, 3.158300124261, TeS - 6 3.354674585417, 3.476800083028, 3.595700148901, 3.703000252304, TeS - 7 3.844450150039, 3.922424673527, 4.007174747922, 4.091599884247, TeS - 8 4.166924645717, 4.211224835492, 4.255974969364, 4.299900187470, TeS - 9 4.342274782273, 4.426324963734, 4.498075329072, 4.577725291314, TeS - A 4.657175187353, 4.743925059431, 4.832750436724, 5.001224798229, TeS - B 5.113724985304, 5.241825163686, 5.363949954218, 5.490549883880, TeS - C 5.693050019306, 5.854799559474, 5.944474780283, 6.000000000000, TeS - D 11*0.0D+00/ TeS - DATA K_TeS/ 40422 - 1 1.96430174D-05, 6.23296414D-02, 1.55930939D-01, 3.92836919D-01, TeS - 2 9.70074047D-01, 2.28593329D+00, 3.58433218D+00, 4.76792675D+00, TeS - 3 5.43632087D+00, 6.01914585D+00, 6.94085941D+00, 7.73278570D+00, TeS - 4 8.35942010D+00, 8.71165095D+00, 9.02737763D+00, 9.28423599D+00, TeS - 5 9.51435789D+00, 1.00566359D+01, 1.03901320D+01, 1.06345344D+01, TeS - 6 1.08192279D+01, 1.09302886D+01, 1.10404001D+01, 1.11397070D+01, TeS - 7 1.12530603D+01, 1.12967472D+01, 1.13295019D+01, 1.13630872D+01, TeS - 8 1.14223761D+01, 1.14853052D+01, 1.15795531D+01, 1.17070499D+01, TeS - 9 1.18633527D+01, 1.22509517D+01, 1.26252066D+01, 1.30437613D+01, TeS - A 1.34389229D+01, 1.38326413D+01, 1.41929158D+01, 1.47703571D+01, TeS - B 1.50936914D+01, 1.54166456D+01, 1.56908928D+01, 1.59498523D+01, TeS - C 1.63273142D+01, 1.66073790D+01, 1.67571141D+01, 1.68483047D+01, TeS - D 11*0.0D+00/ TeS - DATA TK_BaS/ 40422 - 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019899972987, BaS - 2 1.050875030222, 1.130500131314, 1.225324906220, 1.332799992538, BaS - 3 1.406000029485, 1.480000014377, 1.622349930727, 1.772250042758, BaS - 4 1.923250149249, 2.052074839917, 2.191099825217, 2.324074976128, BaS - 5 2.448899985804, 2.901149863406, 3.045974922050, 3.180825153490, BaS - 6 3.244374979153, 3.300575092784, 3.445724838908, 3.498350267775, BaS - 7 3.547349688211, 3.672749689910, 3.733924843099, 3.796674801129, BaS - 8 3.860849845702, 3.928299956768, 4.032775236761, 4.102599947888, BaS - 9 4.178975088310, 4.235449754089, 4.288275238518, 4.334250174310, BaS - A 4.374825016696, 4.443524930361, 4.498125320789, 4.554050103313, BaS - B 4.610299727522, 4.683024999226, 4.756574856277, 4.918824830886, BaS - C 5.134525137651, 5.268475132181, 5.398774822319, 5.619799926416, BaS - D 5.791649687091, 5.922399675417, 6.000000000000, 8*0.0D+00/ BaS - DATA K_BaS/ 40422 - 1 -1.09948434D-04, 5.45337795D-02, 1.34533707D-01, 3.39078627D-01, BaS - 2 8.39702548D-01, 1.98825446D+00, 3.13363704D+00, 4.19609649D+00, BaS - 3 4.80376429D+00, 5.33962160D+00, 6.19229971D+00, 6.89809863D+00, BaS - 4 7.46690702D+00, 7.87020647D+00, 8.24194400D+00, 8.54930003D+00, BaS - 5 8.80296770D+00, 9.49656631D+00, 9.65689945D+00, 9.78636075D+00, BaS - 6 9.84337865D+00, 9.89418650D+00, 1.00502318D+01, 1.01245609D+01, BaS - 7 1.02041889D+01, 1.04397102D+01, 1.05605808D+01, 1.06863338D+01, BaS - 8 1.08216437D+01, 1.09780172D+01, 1.12526815D+01, 1.14522320D+01, BaS - 9 1.16831876D+01, 1.18687978D+01, 1.20615548D+01, 1.22479292D+01, BaS - A 1.24262417D+01, 1.27484810D+01, 1.30110480D+01, 1.32756972D+01, BaS - B 1.35313968D+01, 1.38416208D+01, 1.41304701D+01, 1.46858016D+01, BaS - C 1.52864863D+01, 1.56030081D+01, 1.58815384D+01, 1.63076121D+01, BaS - D 1.66117423D+01, 1.68326013D+01, 1.69604954D+01, 8*0.0D+00/ BaS - DATA TK_LaS/ 40422 - 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020599985156, LaS - 2 1.052624762068, 1.134875231365, 1.233425098221, 1.345274784935, LaS - 3 1.418575037445, 1.491674811030, 1.630625126180, 1.781125024777, LaS - 4 1.937100005469, 2.050175168095, 2.161650212214, 2.398749818678, LaS - 5 2.620775041951, 2.892699981011, 3.006924786805, 3.120675020117, LaS - 6 3.266150146845, 3.410800003653, 3.616350054374, 3.764275176705, LaS - 7 3.878024688589, 3.967924807082, 4.046599800493, 4.100850249931, LaS - 8 4.153474980576, 4.237500195378, 4.273449889188, 4.315224622156, LaS - 9 4.354949564449, 4.395175430918, 4.449824830335, 4.509300082990, LaS - A 4.587799685346, 4.664824986908, 4.745149910584, 4.824674848708, LaS - B 5.030549860392, 5.228299840859, 5.438399848398, 5.658750056302, LaS - C 5.827275278847, 5.934750357117, 6.000000000000, 12*0.0D+00/ LaS - DATA K_LaS/ 40422 - 1 -4.39307132D-06, 5.85711975D-02, 1.45907300D-01, 3.67359035D-01, LaS - 2 9.07778280D-01, 2.14126660D+00, 3.36994387D+00, 4.50113120D+00, LaS - 3 5.12043856D+00, 5.65925701D+00, 6.50871635D+00, 7.23237861D+00, LaS - 4 7.82918129D+00, 8.19145432D+00, 8.50530224D+00, 9.06814331D+00, LaS - 5 9.50678739D+00, 9.98416045D+00, 1.01770172D+01, 1.03705829D+01, LaS - 6 1.06235793D+01, 1.08805496D+01, 1.12594277D+01, 1.15538223D+01, LaS - 7 1.17965058D+01, 1.19937564D+01, 1.21644797D+01, 1.22798305D+01, LaS - 8 1.23917721D+01, 1.25840381D+01, 1.26780273D+01, 1.28002223D+01, LaS - 9 1.29302604D+01, 1.30742805D+01, 1.32839595D+01, 1.35202683D+01, LaS - A 1.38291503D+01, 1.41181872D+01, 1.44004238D+01, 1.46603923D+01, LaS - B 1.52541486D+01, 1.57375618D+01, 1.61819159D+01, 1.65947659D+01, LaS - C 1.68865089D+01, 1.70652860D+01, 1.71717519D+01, 12*0.0D+00/ LaS - DATA TK_PbS/ 40422 - 1 1.000000000000, 1.003225061738, 1.008050196411, 1.020524983828, PbS - 2 1.052449767508, 1.134500221630, 1.232175076683, 1.342450199309, PbS - 3 1.415624963749, 1.489824811691, 1.632700176920, 1.792775033765, PbS - 4 1.955699931950, 2.085275002153, 2.220125228617, 2.347349861955, PbS - 5 2.465700023567, 2.805450220043, 2.998450263616, 3.168074654692, PbS - 6 3.303149910364, 3.413975139242, 3.508374886750, 3.578850123040, PbS - 7 3.642374946281, 3.796824775497, 3.868550138754, 3.941649954719, PbS - 8 4.014150160470, 4.096300040376, 4.152275095113, 4.209800075348, PbS - 9 4.262349827100, 4.314324686761, 4.372075323343, 4.428474980566, PbS - A 4.483274957692, 4.563049922037, 4.648699831736, 4.726900059888, PbS - B 4.802374794404, 4.982625066721, 5.094875244177, 5.210799911123, PbS - C 5.346500022921, 5.468800010749, 5.629324962419, 5.803449973074, PbS - D 5.921849769711, 5.969600183070, 6.000000000000, 8*0.0D+00/ PbS - DATA K_PbS/ 40422 - 1 2.64626383D-05, 5.66638424D-02, 1.40679213D-01, 3.53988739D-01, PbS - 2 8.75152401D-01, 2.06636739D+00, 3.24739155D+00, 4.33262894D+00, PbS - 3 4.93580289D+00, 5.46935894D+00, 6.31902739D+00, 7.06194235D+00, PbS - 4 7.65919474D+00, 8.05319747D+00, 8.40727351D+00, 8.70027691D+00, PbS - 5 8.94291108D+00, 9.50157272D+00, 9.73961679D+00, 9.91153382D+00, PbS - 6 1.00327488D+01, 1.01338288D+01, 1.02319843D+01, 1.03162767D+01, PbS - 7 1.03994933D+01, 1.06040365D+01, 1.06839412D+01, 1.07517698D+01, PbS - 8 1.08150460D+01, 1.09066892D+01, 1.09975448D+01, 1.11256976D+01, PbS - 9 1.12791418D+01, 1.14670248D+01, 1.17138787D+01, 1.19823125D+01, PbS - A 1.22549879D+01, 1.26493241D+01, 1.30485004D+01, 1.33829611D+01, PbS - B 1.36779337D+01, 1.42845149D+01, 1.46053592D+01, 1.49015386D+01, PbS - C 1.52129356D+01, 1.54686727D+01, 1.57780680D+01, 1.60897864D+01, PbS - D 1.62917593D+01, 1.63714688D+01, 1.64217674D+01, 8*0.0D+00/ PbS - DATA TK_BiS/ 40422 - 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020624985599, BiS - 2 1.052674763228, 1.135125213454, 1.233125094197, 1.343899962434, BiS - 3 1.419900077318, 1.496699920889, 1.645699996683, 1.806774888974, BiS - 4 1.968225093137, 2.086374808906, 2.210799910281, 2.328375192415, BiS - 5 2.438549813038, 2.849600296319, 3.295175049859, 3.548799940912, BiS - 6 3.794324942803, 3.879424993819, 3.969050058519, 4.054000088694, BiS - 7 4.132924795912, 4.241700154710, 4.291124753221, 4.338574843520, BiS - 8 4.387849881852, 4.448350076566, 4.504975101883, 4.589650070513, BiS - 9 4.677449778826, 4.757999806698, 4.838499836937, 5.020825325187, BiS - A 5.225575284327, 5.478874725151, 5.640100335975, 5.818349985407, BiS - B 5.927124834149, 5.971649984224, 6.000000000000, 16*0.0D+00/ BiS - DATA K_BiS/ 40422 - 1 3.27930961D-05, 5.65748343D-02, 1.40881276D-01, 3.55084947D-01, BiS - 2 8.77238225D-01, 2.07125354D+00, 3.25243669D+00, 4.33837145D+00, BiS - 3 4.96057952D+00, 5.50650126D+00, 6.37666713D+00, 7.10785247D+00, BiS - 4 7.68830077D+00, 8.04367441D+00, 8.37015972D+00, 8.64254232D+00, BiS - 5 8.87101967D+00, 9.53324025D+00, 9.98580882D+00, 1.01674766D+01, BiS - 6 1.03178334D+01, 1.03639560D+01, 1.04128186D+01, 1.04696005D+01, BiS - 7 1.05484293D+01, 1.07449019D+01, 1.08852159D+01, 1.10543375D+01, BiS - 8 1.12620506D+01, 1.15489492D+01, 1.18333516D+01, 1.22594565D+01, BiS - 9 1.26795475D+01, 1.30360918D+01, 1.33630647D+01, 1.40034496D+01, BiS - A 1.45879306D+01, 1.51748721D+01, 1.54973562D+01, 1.58244862D+01, BiS - B 1.60134806D+01, 1.60890685D+01, 1.61367333D+01, 16*0.0D+00/ BiS - DATA TK_LiCl/ 40422 - 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019974974142, LiCl - 2 1.051050001031, 1.130875138514, 1.225924916232, 1.333700016059, LiCl - 3 1.406549937736, 1.479875011143, 1.621974924239, 1.779575207435, LiCl - 4 1.941375087568, 2.069224820403, 2.195749863701, 2.328425184254, LiCl - 5 2.473350037975, 2.661200108113, 2.818474959891, 3.183650133562, LiCl - 6 3.387824868759, 3.577750312042, 3.668674793320, 3.760950062116, LiCl - 7 3.838949928404, 3.889975350989, 3.939224730781, 3.986149906217, LiCl - 8 4.032600266460, 4.089074964141, 4.152900075486, 4.192675073511, LiCl - 9 4.228624764341, 4.308900174335, 4.351150190657, 4.393275092305, LiCl - A 4.452450330227, 4.518525146335, 4.575174831893, 4.632399699917, LiCl - B 4.695349768530, 4.756399885402, 4.903824928371, 5.004374972157, LiCl - C 5.088474822691, 5.166874648189, 5.225750256650, 5.285324914520, LiCl - D 5.372950354188, 5.461399819331, 5.584725080904, 5.707400428384, LiCl - E 5.829325040735, 5.937899928412, 5.975675264802, 6.000000000000, LiCl - F 3*0.0D+00/ LiCl - DATA K_LiCl/ 40422 - 1 9.04944409D-05, 5.51709258D-02, 1.36241110D-01, 3.43246860D-01, LiCl - 2 8.49340062D-01, 2.00914690D+00, 3.16490609D+00, 4.23666301D+00, LiCl - 3 4.84490772D+00, 5.37932978D+00, 6.23642040D+00, 6.97907695D+00, LiCl - 4 7.58163600D+00, 7.97646628D+00, 8.31515802D+00, 8.62648986D+00, LiCl - 5 8.92391562D+00, 9.25370544D+00, 9.48923971D+00, 9.91688881D+00, LiCl - 6 1.00918598D+01, 1.02200019D+01, 1.02738174D+01, 1.03302160D+01, LiCl - 7 1.03905219D+01, 1.04456329D+01, 1.05182025D+01, 1.06096546D+01, LiCl - 8 1.07226419D+01, 1.08861602D+01, 1.10961728D+01, 1.12375754D+01, LiCl - 9 1.13730542D+01, 1.17160613D+01, 1.19280527D+01, 1.21624306D+01, LiCl - A 1.25196086D+01, 1.29309899D+01, 1.32747188D+01, 1.36035397D+01, LiCl - B 1.39395827D+01, 1.42392073D+01, 1.48649611D+01, 1.52225561D+01, LiCl - C 1.54817996D+01, 1.56885161D+01, 1.58192492D+01, 1.59293089D+01, LiCl - D 1.60542736D+01, 1.61482480D+01, 1.62561124D+01, 1.63638362D+01, LiCl - E 1.64835798D+01, 1.66023300D+01, 1.66460842D+01, 1.66748614D+01, LiCl - F 3*0.0D+00/ LiCl - DATA TK_BeCl/ 40422 - 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, BeCl - 2 1.049700169484, 1.127450050129, 1.219874820566, 1.325099828505, BeCl - 3 1.395749988371, 1.467450199497, 1.604575011846, 1.751975050544, BeCl - 4 1.904800215851, 2.052874846358, 2.208375320227, 2.352100027573, BeCl - 5 2.503199735327, 2.717624773356, 2.967799794228, 3.283525105402, BeCl - 6 3.535224905490, 3.643050040024, 3.754900089619, 3.949299934189, BeCl - 7 4.023599871436, 4.102275003438, 4.230424620265, 4.281900151118, BeCl - 8 4.336524788074, 4.391400116272, 4.450975011684, 4.506599850121, BeCl - 9 4.545799962982, 4.585699906465, 4.668474752665, 4.742375273113, BeCl - A 4.814174720980, 4.983874842113, 5.114774809490, 5.249550067639, BeCl - B 5.376624738553, 5.507324729153, 5.702925282597, 5.878999896952, BeCl - C 5.952725297826, 6.000000000000, 13*0.0D+00/ BeCl - DATA K_BeCl/ 40422 - 1 -3.17228937D-05, 5.09827855D-02, 1.24850692D-01, 3.14619553D-01, BeCl - 2 7.79348432D-01, 1.84886220D+00, 2.91920898D+00, 3.92237469D+00, BeCl - 3 4.49125822D+00, 4.99759180D+00, 5.80475767D+00, 6.49208516D+00, BeCl - 4 7.06353427D+00, 7.52001119D+00, 7.92664272D+00, 8.25456507D+00, BeCl - 5 8.56128330D+00, 8.94069232D+00, 9.30774172D+00, 9.66207999D+00, BeCl - 6 9.86925365D+00, 9.94181903D+00, 1.00130029D+01, 1.01573853D+01, BeCl - 7 1.02316501D+01, 1.03368403D+01, 1.06288715D+01, 1.08120285D+01, BeCl - 8 1.10590541D+01, 1.13603653D+01, 1.17298965D+01, 1.20902184D+01, BeCl - 9 1.23419866D+01, 1.25911330D+01, 1.30751564D+01, 1.34654097D+01, BeCl - A 1.38076209D+01, 1.44910328D+01, 1.49219944D+01, 1.53011087D+01, BeCl - B 1.56140806D+01, 1.59035696D+01, 1.62963812D+01, 1.66244690D+01, BeCl - C 1.67570029D+01, 1.68407505D+01, 13*0.0D+00/ BeCl - DATA TK_BCl/ 40422 - 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020849989585, BCl - 2 1.053274777146, 1.136699946892, 1.235550132362, 1.348199874975, BCl - 3 1.425000180521, 1.502675070142, 1.652350134694, 1.812350000350, BCl - 4 1.975024905024, 2.103874731944, 2.238849968623, 2.369499968989, BCl - 5 2.502624617630, 2.743250185392, 2.987825127206, 3.404649800584, BCl - 6 3.511225023611, 3.613649995565, 3.761849908582, 3.845125249249, BCl - 7 3.926000027107, 4.012274856542, 4.088524844699, 4.181250094136, BCl - 8 4.225275329563, 4.268825209237, 4.309650330891, 4.350825241396, BCl - 9 4.395075448214, 4.443799884406, 4.501499756302, 4.572600200557, BCl - A 4.645775314042, 4.724775342576, 4.803049892217, 5.001849695284, BCl - B 5.119899906766, 5.244150027467, 5.362575191822, 5.484224789045, BCl - C 5.689524659423, 5.850325311252, 5.943000025784, 6.000000000000, BCl - D 11*0.0D+00/ BCl - DATA K_BCl/ 40422 - 1 6.87619163D-05, 6.04690294D-02, 1.51236963D-01, 3.80716164D-01, BCl - 2 9.41753832D-01, 2.22860631D+00, 3.50314812D+00, 4.68783413D+00, BCl - 3 5.36277551D+00, 5.95533358D+00, 6.89212985D+00, 7.66841254D+00, BCl - 4 8.28995402D+00, 8.69698854D+00, 9.06471965D+00, 9.37732834D+00, BCl - 5 9.66109578D+00, 1.01006766D+01, 1.04624305D+01, 1.09063474D+01, BCl - 6 1.09902093D+01, 1.10596558D+01, 1.11334213D+01, 1.11543829D+01, BCl - 7 1.11576754D+01, 1.11482757D+01, 1.11471206D+01, 1.12038824D+01, BCl - 8 1.12728215D+01, 1.13767621D+01, 1.15102646D+01, 1.16809609D+01, BCl - 9 1.19004014D+01, 1.21730113D+01, 1.25154181D+01, 1.29351583D+01, BCl - A 1.33421232D+01, 1.37431080D+01, 1.41006730D+01, 1.48564877D+01, BCl - B 1.52241023D+01, 1.55630021D+01, 1.58507500D+01, 1.61190436D+01, BCl - C 1.65271367D+01, 1.68203814D+01, 1.69823669D+01, 1.70800614D+01, BCl - D 11*0.0D+00/ BCl - DATA TK_NaCl/ 40422 - 1 1.000000000000, 1.003050057242, 1.007425189082, 1.018874957200, NaCl - 2 1.048250137151, 1.123749983084, 1.212875114372, 1.314925065344, NaCl - 3 1.384825217841, 1.456374952857, 1.593400054895, 1.732400080064, NaCl - 4 1.877575051071, 2.008199850533, 2.138850080997, 2.330274986888, NaCl - 5 2.565424677088, 2.697000127636, 2.832025356554, 3.150449704340, NaCl - 6 3.380275061284, 3.545375007228, 3.627549583482, 3.710624934652, NaCl - 7 3.781825125906, 3.825474898891, 3.868025227748, 3.907350237054, NaCl - 8 3.944874711404, 4.026649976284, 4.067625082418, 4.109524733942, NaCl - 9 4.158675070424, 4.204175063637, 4.278350017637, 4.309525304798, NaCl - A 4.345850130692, 4.380475042522, 4.412300339165, 4.494624945207, NaCl - B 4.552449781284, 4.611324950708, 4.681575039944, 4.754299971189, NaCl - C 4.894550369478, 5.004550007991, 5.115624903012, 5.232300021810, NaCl - D 5.343624970565, 5.540074940239, 5.724975397786, 5.894600361649, NaCl - E 5.958825243777, 6.000000000000, 5*0.0D+00/ NaCl - DATA K_NaCl/ 40422 - 1 -8.40483303D-05, 5.36838778D-02, 1.30203902D-01, 3.27163794D-01, NaCl - 2 8.11370971D-01, 1.92827986D+00, 3.04267889D+00, 4.09732515D+00, NaCl - 3 4.70818209D+00, 5.25563443D+00, 6.12611011D+00, 6.82550260D+00, NaCl - 4 7.41260788D+00, 7.84823743D+00, 8.21579034D+00, 8.65484793D+00, NaCl - 5 9.06826257D+00, 9.25604172D+00, 9.42544439D+00, 9.75092956D+00, NaCl - 6 9.92799039D+00, 1.00262434D+01, 1.00675356D+01, 1.01099141D+01, NaCl - 7 1.01613666D+01, 1.02128116D+01, 1.02884929D+01, 1.03867912D+01, NaCl - 8 1.05063694D+01, 1.08293589D+01, 1.10062540D+01, 1.11884984D+01, NaCl - 9 1.14003846D+01, 1.15956970D+01, 1.19274491D+01, 1.20793209D+01, NaCl - A 1.22700917D+01, 1.24664771D+01, 1.26578088D+01, 1.31772884D+01, NaCl - B 1.35396201D+01, 1.38911060D+01, 1.42799381D+01, 1.46457838D+01, NaCl - C 1.52561667D+01, 1.56645375D+01, 1.60320331D+01, 1.63840679D+01, NaCl - D 1.66962066D+01, 1.72009490D+01, 1.76273030D+01, 1.79821216D+01, NaCl - E 1.81087742D+01, 1.81880332D+01, 5*0.0D+00/ NaCl - DATA TK_MgCl/ 40422 - 1 1.000000000000, 1.003050057242, 1.007500191610, 1.019124961051, MgCl - 2 1.048875151088, 1.125375015761, 1.215850160940, 1.319025143411, MgCl - 3 1.390024856306, 1.461725078217, 1.599174872810, 1.741449814572, MgCl - 4 1.893024934777, 2.031550061968, 2.158325147565, 2.384125040656, MgCl - 5 2.545275017481, 2.700824986331, 2.864449865107, 3.227225013159, MgCl - 6 3.466274924985, 3.559300260547, 3.654174875421, 3.740499876291, MgCl - 7 3.825899991017, 3.868375168419, 3.907850209532, 3.988300070337, MgCl - 8 4.033200164634, 4.074749837124, 4.139500235012, 4.190574703293, MgCl - 9 4.240949995082, 4.290574845141, 4.336974712131, 4.371175127628, MgCl - A 4.405049735646, 4.451475119665, 4.501149815543, 4.561250213489, MgCl - B 4.620750035634, 4.695424784119, 4.769925428701, 4.937449995631, MgCl - C 5.045824934675, 5.157425242406, 5.285424936362, 5.407125180608, MgCl - D 5.622300381778, 5.795924914505, 5.923574884752, 5.970050258633, MgCl - E 6.000000000000, 6*0.0D+00/ MgCl - DATA K_MgCl/ 40422 - 1 4.22543826D-05, 5.01037813D-02, 1.22568740D-01, 3.08723173D-01, MgCl - 2 7.65113191D-01, 1.81779367D+00, 2.86925095D+00, 3.86005504D+00, MgCl - 3 4.43675448D+00, 4.94720970D+00, 5.76230621D+00, 6.43258815D+00, MgCl - 4 7.00707025D+00, 7.44099250D+00, 7.78052799D+00, 8.27778687D+00, MgCl - 5 8.56401468D+00, 8.79875887D+00, 9.01167582D+00, 9.38477026D+00, MgCl - 6 9.56554321D+00, 9.62272896D+00, 9.67420131D+00, 9.71785835D+00, MgCl - 7 9.76508908D+00, 9.79442151D+00, 9.82889024D+00, 9.93871710D+00, MgCl - 8 1.00352810D+01, 1.01517805D+01, 1.03798058D+01, 1.05885348D+01, MgCl - 9 1.08127602D+01, 1.10534942D+01, 1.13018522D+01, 1.15008276D+01, MgCl - A 1.17095987D+01, 1.20079919D+01, 1.23314861D+01, 1.27130588D+01, MgCl - B 1.30695991D+01, 1.34807957D+01, 1.38506612D+01, 1.45534866D+01, MgCl - C 1.49310977D+01, 1.52714812D+01, 1.56150498D+01, 1.59067072D+01, MgCl - D 1.63644053D+01, 1.66970940D+01, 1.69273553D+01, 1.70088191D+01, MgCl - E 1.70607322D+01, 6*0.0D+00/ MgCl - DATA TK_AlCl/ 40422 - 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021500001100, AlCl - 2 1.054974816581, 1.141099896833, 1.241149777520, 1.354600015798, AlCl - 3 1.451399836671, 1.547825154548, 1.652000129227, 1.750725010442, AlCl - 4 1.830424927058, 1.911374880274, 2.064499671826, 2.232125013284, AlCl - 5 2.370775050521, 2.564349696844, 2.726925049103, 2.984474742328, AlCl - 6 3.298599893000, 3.433750147640, 3.562974911634, 3.750399921654, AlCl - 7 3.809525307154, 3.871325167073, 3.944599760581, 4.011100053915, AlCl - 8 4.059450288036, 4.103399814844, 4.155224777518, 4.202300300192, AlCl - 9 4.285024848820, 4.316399878995, 4.350250331166, 4.395550366058, AlCl - A 4.459525129605, 4.513900110886, 4.585674910404, 4.660324930430, AlCl - B 4.733999820742, 4.805950148794, 4.986624992467, 5.095575173777, AlCl - C 5.217049809589, 5.344475156673, 5.471375023288, 5.628899870683, AlCl - D 5.799850160379, 5.920649975444, 5.969125083157, 6.000000000000, AlCl - E 7*0.0D+00/ AlCl - DATA K_AlCl/ 40422 - 1 2.25148101D-05, 5.94609992D-02, 1.49816891D-01, 3.77078225D-01, AlCl - 2 9.31289563D-01, 2.19195710D+00, 3.40353621D+00, 4.51621880D+00, AlCl - 3 5.29399731D+00, 5.94736674D+00, 6.54919931D+00, 7.04445873D+00, AlCl - 4 7.40305660D+00, 7.73631777D+00, 8.29441472D+00, 8.81040876D+00, AlCl - 5 9.16977788D+00, 9.58296153D+00, 9.86588947D+00, 1.02254776D+01, AlCl - 6 1.05511248D+01, 1.06598838D+01, 1.07479468D+01, 1.08445075D+01, AlCl - 7 1.08655789D+01, 1.08836959D+01, 1.09066155D+01, 1.09419502D+01, AlCl - 8 1.09855415D+01, 1.10424151D+01, 1.11319856D+01, 1.12345171D+01, AlCl - 9 1.14708151D+01, 1.15840706D+01, 1.17231851D+01, 1.19355510D+01, AlCl - A 1.22720962D+01, 1.25714891D+01, 1.29591384D+01, 1.33362744D+01, AlCl - B 1.36765130D+01, 1.39785321D+01, 1.46236126D+01, 1.49500776D+01, AlCl - C 1.52725608D+01, 1.55746132D+01, 1.58475629D+01, 1.61579999D+01, AlCl - D 1.64696606D+01, 1.66786792D+01, 1.67605552D+01, 1.68121931D+01, AlCl - E 7*0.0D+00/ AlCl - DATA TK_SiCl/ 40422 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019724970292, SiCl - 2 1.050400109453, 1.128750086336, 1.228424969548, 1.343025110929, SiCl - 3 1.418800044216, 1.492199819998, 1.574399914523, 1.655975036083, SiCl - 4 1.757400171577, 1.862900113413, 1.969399895841, 2.068924873500, SiCl - 5 2.337524634969, 2.547574686799, 2.719675211875, 2.911550167961, SiCl - 6 3.114199914681, 3.351850079329, 3.458450303912, 3.583775253173, SiCl - 7 3.690349675279, 3.816024797856, 3.892674970532, 3.976500138090, SiCl - 8 4.046999732533, 4.095075239175, 4.141575070842, 4.189124733448, SiCl - 9 4.239124933759, 4.291799640410, 4.338949920260, 4.391400116272, SiCl - A 4.444299800853, 4.494225012943, 4.561025249054, 4.633149822197, SiCl - B 4.708425302212, 4.782350222683, 4.979849560775, 5.103049859669, SiCl - C 5.231349825051, 5.351000211114, 5.475750264166, 5.681300089821, SiCl - D 5.844675201465, 5.940924776467, 6.000000000000, 8*0.0D+00/ SiCl - DATA K_SiCl/ 40422 - 1 -4.71555900D-05, 5.17701051D-02, 1.27834849D-01, 3.21396325D-01, SiCl - 2 7.95768456D-01, 1.87964637D+00, 3.03276658D+00, 4.11211523D+00, SiCl - 3 4.71362407D+00, 5.22998553D+00, 5.74619261D+00, 6.20607595D+00, SiCl - 4 6.71848158D+00, 7.19301646D+00, 7.62008508D+00, 7.97704283D+00, SiCl - 5 8.76112463D+00, 9.22031865D+00, 9.52106589D+00, 9.79743154D+00, SiCl - 6 1.00363603D+01, 1.02633045D+01, 1.03520817D+01, 1.04489926D+01, SiCl - 7 1.05245561D+01, 1.06013014D+01, 1.06387464D+01, 1.06734703D+01, SiCl - 8 1.07091925D+01, 1.07490964D+01, 1.08102963D+01, 1.09041349D+01, SiCl - 9 1.10424885D+01, 1.12355837D+01, 1.14508054D+01, 1.17330701D+01, SiCl - A 1.20495765D+01, 1.23600813D+01, 1.27692810D+01, 1.31837761D+01, SiCl - B 1.35775579D+01, 1.39257318D+01, 1.46970598D+01, 1.50872559D+01, SiCl - C 1.54396539D+01, 1.57305453D+01, 1.60046028D+01, 1.64101038D+01, SiCl - D 1.67047176D+01, 1.68704477D+01, 1.69699525D+01, 8*0.0D+00/ SiCl - DATA TK_PCl/ 40422 - 1 1.000000000000, 1.003100058526, 1.007675193137, 1.019524967211, PCl - 2 1.049875173386, 1.127875061570, 1.220099801108, 1.325874841135, PCl - 3 1.397125021793, 1.469199914715, 1.606650046743, 1.751025020066, PCl - 4 1.906549948573, 2.052524771832, 2.192825071457, 2.338374816730, PCl - 5 2.522799981623, 2.686350189093, 2.842149792230, 3.071124930497, PCl - 6 3.298674908861, 3.457175398757, 3.608699875203, 3.706725282099, PCl - 7 3.810650302690, 3.896725161886, 3.985149682329, 4.058775146672, PCl - 8 4.133774977310, 4.184375291079, 4.249825049706, 4.296799759236, PCl - 9 4.344200103863, 4.393950236650, 4.458075372254, 4.509225067265, PCl - A 4.550875052077, 4.592899828643, 4.675825062754, 4.751149813833, PCl - B 4.817950058034, 4.994299992189, 5.107900006195, 5.227325007554, PCl - C 5.350400315657, 5.474275230753, 5.630400039926, 5.803224924588, PCl - D 5.921749786856, 5.969550172553, 6.000000000000, 8*0.0D+00/ PCl - DATA K_PCl/ 40422 - 1 -4.65366663D-05, 5.58952420D-02, 1.37782686D-01, 3.46246389D-01, PCl - 2 8.57092307D-01, 2.03092090D+00, 3.19698512D+00, 4.29465885D+00, PCl - 3 4.91673305D+00, 5.46674304D+00, 6.33701757D+00, 7.05807158D+00, PCl - 4 7.67640607D+00, 8.15034547D+00, 8.53528745D+00, 8.87795325D+00, PCl - 5 9.24455216D+00, 9.51827879D+00, 9.74314436D+00, 1.00209580D+01, PCl - 6 1.02440937D+01, 1.03754968D+01, 1.04935079D+01, 1.05721378D+01, PCl - 7 1.06608078D+01, 1.07389956D+01, 1.08244515D+01, 1.09031310D+01, PCl - 8 1.10021554D+01, 1.10927476D+01, 1.12625252D+01, 1.14367822D+01, PCl - 9 1.16650178D+01, 1.19575606D+01, 1.23889129D+01, 1.27499686D+01, PCl - A 1.30414922D+01, 1.33267166D+01, 1.38515230D+01, 1.42796263D+01, PCl - B 1.46217578D+01, 1.53801066D+01, 1.57799772D+01, 1.61444679D+01, PCl - C 1.64740123D+01, 1.67698119D+01, 1.71047613D+01, 1.74405481D+01, PCl - D 1.76557663D+01, 1.77399028D+01, 1.77928156D+01, 8*0.0D+00/ PCl - DATA TK_KCl/ 40422 - 1 1.000000000000, 1.003050057242, 1.007475190767, 1.018999959126, KCl - 2 1.048525143283, 1.124474998434, 1.214325129004, 1.317200107901, KCl - 3 1.388274817070, 1.461025057117, 1.602074943438, 1.743049851304, KCl - 4 1.885225197222, 2.025299677453, 2.157950212232, 2.549450069376, KCl - 5 2.682324915399, 2.821500006948, 2.965175134356, 3.115374862011, KCl - 6 3.316824959762, 3.398149918182, 3.480274595931, 3.566949987101, KCl - 7 3.651800016125, 3.709200165148, 3.774599683367, 3.817925030431, KCl - 8 3.859549738936, 3.900674761580, 3.980599674797, 4.021325252930, KCl - 9 4.063549829095, 4.119724917300, 4.176974866576, 4.228024868576, KCl - A 4.273524876381, 4.308049996905, 4.345475192867, 4.380275076052, KCl - B 4.412425365504, 4.492650279653, 4.552699815349, 4.613824977323, KCl - C 4.684400302000, 4.755550026870, 4.908175140396, 5.006149917743, KCl - D 5.108024985036, 5.227524975533, 5.350425311301, 5.561800115787, KCl - E 5.751124797794, 5.902750123978, 5.962074689484, 6.000000000000, KCl - F 3*0.0D+00/ KCl - DATA K_KCl/ 40422 - 1 -1.18883055D-04, 5.33586865D-02, 1.30331615D-01, 3.27477412D-01, KCl - 2 8.11344807D-01, 1.92781468D+00, 3.04302009D+00, 4.09700776D+00, KCl - 3 4.71176274D+00, 5.26166158D+00, 6.14349299D+00, 6.83884206D+00, KCl - 4 7.40253364D+00, 7.85581407D+00, 8.21050805D+00, 8.94842062D+00, KCl - 5 9.12855453D+00, 9.29436429D+00, 9.44596820D+00, 9.58540892D+00, KCl - 6 9.74256392D+00, 9.79614291D+00, 9.84494934D+00, 9.89319243D+00, KCl - 7 9.94490712D+00, 9.99189097D+00, 1.00737032D+01, 1.01544793D+01, KCl - 8 1.02568898D+01, 1.03816505D+01, 1.06730537D+01, 1.08341127D+01, KCl - 9 1.10027283D+01, 1.12243147D+01, 1.14458907D+01, 1.16449270D+01, KCl - A 1.18318478D+01, 1.19854215D+01, 1.21673498D+01, 1.23518155D+01, KCl - B 1.25336170D+01, 1.30126931D+01, 1.33704644D+01, 1.37176258D+01, KCl - C 1.40897662D+01, 1.44329034D+01, 1.50743777D+01, 1.54318792D+01, KCl - D 1.57688966D+01, 1.61272296D+01, 1.64608471D+01, 1.69675281D+01, KCl - E 1.73658815D+01, 1.76574211D+01, 1.77663436D+01, 1.78346947D+01, KCl - F 3*0.0D+00/ KCl - DATA TK_CaCl/ 40422 - 1 1.000000000000, 1.003075057884, 1.007575192264, 1.019299963746, CaCl - 2 1.049300160565, 1.126450033566, 1.218075115497, 1.322225206631, CaCl - 3 1.393424944047, 1.466350176941, 1.607000051638, 1.752750071511, CaCl - 4 1.902075123508, 2.026049842865, 2.149074772926, 2.334025199834, CaCl - 5 2.526099849833, 2.668349732042, 2.811375194625, 3.100250336883, CaCl - 6 3.297699702671, 3.390225318131, 3.481599889927, 3.577075260694, CaCl - 7 3.680950136725, 3.756824818067, 3.835924891666, 3.894050262712, CaCl - 8 3.955299996827, 4.033275151906, 4.075049803593, 4.118550114187, CaCl - 9 4.162250323063, 4.203075247271, 4.283625084383, 4.315449671338, CaCl - A 4.350950221881, 4.407300236490, 4.452650316048, 4.499825039180, CaCl - B 4.559500303035, 4.627649624860, 4.693849892916, 4.758950005002, CaCl - C 4.904349840308, 5.026274890464, 5.152900073321, 5.274424723388, CaCl - D 5.399324730325, 5.635500149495, 5.839800094785, 5.938174882939, CaCl - E 6.000000000000, 6*0.0D+00/ CaCl - DATA K_CaCl/ 40422 - 1 6.43902958D-05, 5.02952259D-02, 1.23218950D-01, 3.10036495D-01, CaCl - 2 7.67807370D-01, 1.82288615D+00, 2.87940768D+00, 3.86998212D+00, CaCl - 3 4.44230102D+00, 4.95561181D+00, 5.77775086D+00, 6.45191933D+00, CaCl - 4 7.00773601D+00, 7.39234601D+00, 7.71956749D+00, 8.12712011D+00, CaCl - 5 8.46382288D+00, 8.67103169D+00, 8.85317724D+00, 9.15998138D+00, CaCl - 6 9.32935415D+00, 9.39878960D+00, 9.46286455D+00, 9.53005782D+00, CaCl - 7 9.61791032D+00, 9.70689025D+00, 9.83981191D+00, 9.97512449D+00, CaCl - 8 1.01572972D+01, 1.04346075D+01, 1.05926981D+01, 1.07575132D+01, CaCl - 9 1.09207679D+01, 1.10719499D+01, 1.13830025D+01, 1.15189289D+01, CaCl - A 1.16837724D+01, 1.19740905D+01, 1.22258508D+01, 1.24935445D+01, CaCl - B 1.28261631D+01, 1.31845183D+01, 1.35048287D+01, 1.37926739D+01, CaCl - C 1.43490639D+01, 1.47409422D+01, 1.50939304D+01, 1.53938072D+01, CaCl - D 1.56723299D+01, 1.61418997D+01, 1.65086801D+01, 1.66767040D+01, CaCl - E 1.67801462D+01, 6*0.0D+00/ CaCl - DATA TK_ScCl/ 40422 - 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021299997557, ScCl - 2 1.054399803243, 1.139724869608, 1.241074775836, 1.354950022862, ScCl - 3 1.438200022114, 1.524650090371, 1.610975157704, 1.704299911060, ScCl - 4 1.780600115691, 1.864024938310, 1.937975020515, 2.016550084248, ScCl - 5 2.170874914817, 2.362625160538, 2.763750078265, 2.959750082422, ScCl - 6 3.140200314614, 3.274274746675, 3.400874815774, 3.502374588193, ScCl - 7 3.672099702422, 3.765050323200, 3.877599595929, 3.968474930007, ScCl - 8 4.064349685539, 4.125249945134, 4.185950268257, 4.270500369611, ScCl - 9 4.301150012840, 4.338749879332, 4.373950166883, 4.409199991012, ScCl - A 4.461324826145, 4.516550080880, 4.588949924774, 4.658975024782, ScCl - B 4.745074894469, 4.834750088866, 5.006424874127, 5.230024550625, ScCl - C 5.362200137633, 5.484499744688, 5.640500266066, 5.809825396558, ScCl - D 5.924300037494, 5.970550172880, 6.000000000000, 8*0.0D+00/ ScCl - DATA K_ScCl/ 40422 - 1 2.49588081D-05, 6.14291072D-02, 1.54562576D-01, 3.88894280D-01, ScCl - 2 9.59591543D-01, 2.26114843D+00, 3.53830630D+00, 4.69644277D+00, ScCl - 3 5.39586379D+00, 6.01664321D+00, 6.54901131D+00, 7.04583768D+00, ScCl - 4 7.40383264D+00, 7.75637688D+00, 8.04178307D+00, 8.32226736D+00, ScCl - 5 8.81580304D+00, 9.33292266D+00, 1.01173370D+01, 1.03934509D+01, ScCl - 6 1.06021985D+01, 1.07331664D+01, 1.08412599D+01, 1.09213666D+01, ScCl - 7 1.10648037D+01, 1.11609009D+01, 1.12956215D+01, 1.14160013D+01, ScCl - 8 1.15551422D+01, 1.16523468D+01, 1.17606396D+01, 1.19512138D+01, ScCl - 9 1.20400325D+01, 1.21684105D+01, 1.23089568D+01, 1.24674937D+01, ScCl - A 1.27251727D+01, 1.30120165D+01, 1.33848461D+01, 1.37263242D+01, ScCl - B 1.41119783D+01, 1.44730959D+01, 1.50633279D+01, 1.56803246D+01, ScCl - C 1.59883377D+01, 1.62470474D+01, 1.65502751D+01, 1.68554461D+01, ScCl - D 1.70518256D+01, 1.71294294D+01, 1.71783969D+01, 8*0.0D+00/ ScCl - DATA TK_MnCl/ 40422 - 1 1.000000000000, 1.003100058526, 1.007675193137, 1.019549967596, MnCl - 2 1.049925174501, 1.128075067231, 1.220674806990, 1.326274847654, MnCl - 3 1.399425079883, 1.473749870379, 1.616749826301, 1.761499988018, MnCl - 4 1.911499884737, 2.052049844235, 2.182599907407, 2.368700098665, MnCl - 5 2.634600156830, 2.754124933627, 2.870600017087, 3.123725223904, MnCl - 6 3.328275226405, 3.421274877152, 3.513124943993, 3.597199895889, MnCl - 7 3.679125106508, 3.775499729095, 3.872975330036, 3.927649816611, MnCl - 8 3.980299613551, 4.048974967641, 4.126999664670, 4.170549993491, MnCl - 9 4.210324987154, 4.273574867844, 4.313324855333, 4.353299844238, MnCl - A 4.393125060228, 4.452150265439, 4.516450098101, 4.567775059708, MnCl - B 4.620549991222, 4.690974799680, 4.762049874464, 4.927349790917, MnCl - C 5.038075293012, 5.158925016292, 5.276724997810, 5.401749991555, MnCl - D 5.640100335975, 5.843274889112, 5.939499663844, 6.000000000000, MnCl - E 7*0.0D+00/ MnCl - DATA K_MnCl/ 40422 - 1 -3.63577024D-05, 5.33052431D-02, 1.31389380D-01, 3.30600525D-01, MnCl - 2 8.18220872D-01, 1.94034510D+00, 3.05798092D+00, 4.10530987D+00, MnCl - 3 4.71563127D+00, 5.25634291D+00, 6.11598287D+00, 6.80201026D+00, MnCl - 4 7.37275356D+00, 7.81281917D+00, 8.15778404D+00, 8.56303999D+00, MnCl - 5 9.00754351D+00, 9.17129263D+00, 9.31541869D+00, 9.58584127D+00, MnCl - 6 9.76857126D+00, 9.84316346D+00, 9.91352194D+00, 9.97840547D+00, MnCl - 7 1.00487825D+01, 1.01561532D+01, 1.03142806D+01, 1.04313148D+01, MnCl - 8 1.05635748D+01, 1.07608980D+01, 1.10096164D+01, 1.11567118D+01, MnCl - 9 1.12968792D+01, 1.15389356D+01, 1.17102980D+01, 1.19021800D+01, MnCl - A 1.21126779D+01, 1.24499214D+01, 1.28279548D+01, 1.31219901D+01, MnCl - B 1.34093268D+01, 1.37643010D+01, 1.40891518D+01, 1.47308138D+01, MnCl - C 1.50892352D+01, 1.54315110D+01, 1.57274088D+01, 1.60105953D+01, MnCl - D 1.64891409D+01, 1.68557002D+01, 1.70206188D+01, 1.71221585D+01, MnCl - E 7*0.0D+00/ MnCl - DATA TK_FeCl/ 40422 - 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019424965671, FeCl - 2 1.049650168369, 1.127275047230, 1.219524877914, 1.325174829727, FeCl - 3 1.396675010855, 1.468550023994, 1.606175040101, 1.749499979925, FeCl - 4 1.899900079798, 2.044074886181, 2.201450118543, 2.354649593228, FeCl - 5 2.502799653451, 2.602724917426, 2.697775191388, 2.943249990467, FeCl - 6 3.124600081914, 3.292924635849, 3.547949759842, 3.702650308940, FeCl - 7 3.828350198066, 3.949149956862, 4.140600238688, 4.218274890818, FeCl - 8 4.264950328075, 4.310450330232, 4.351750096984, 4.393150065574, FeCl - 9 4.447900151687, 4.513700067810, 4.575024799954, 4.638149950481, FeCl - A 4.714750109671, 4.792674576740, 4.961974718389, 5.083150354534, FeCl - B 5.214324996173, 5.338274789913, 5.467549759694, 5.676524930504, FeCl - C 5.838874904361, 5.938824775459, 6.000000000000, 12*0.0D+00/ FeCl - DATA K_FeCl/ 40422 - 1 2.09944196D-05, 5.29780104D-02, 1.29656398D-01, 3.26221848D-01, FeCl - 2 8.08161687D-01, 1.91608161D+00, 3.02396991D+00, 4.06708174D+00, FeCl - 3 4.66191687D+00, 5.18529538D+00, 6.01882500D+00, 6.70656671D+00, FeCl - 4 7.28606158D+00, 7.74370466D+00, 8.16529413D+00, 8.52009761D+00, FeCl - 5 8.82702455D+00, 9.01890870D+00, 9.19091268D+00, 9.57816702D+00, FeCl - 6 9.79798028D+00, 9.95220072D+00, 1.01458537D+01, 1.02823598D+01, FeCl - 7 1.04304160D+01, 1.06252018D+01, 1.10757416D+01, 1.13165051D+01, FeCl - 8 1.14854577D+01, 1.16755675D+01, 1.18741004D+01, 1.20973771D+01, FeCl - 9 1.24199159D+01, 1.28231615D+01, 1.31911365D+01, 1.35485531D+01, FeCl - A 1.39464324D+01, 1.43106910D+01, 1.49794741D+01, 1.53759283D+01, FeCl - B 1.57476169D+01, 1.60571708D+01, 1.63476756D+01, 1.67677583D+01, FeCl - C 1.70651731D+01, 1.72395553D+01, 1.73437396D+01, 12*0.0D+00/ FeCl - DATA TK_CuCl/ 40422 - 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020099976299, CuCl - 2 1.051374946821, 1.131825156753, 1.227024934588, 1.335075051131, CuCl - 3 1.410224855127, 1.486600179085, 1.634125217457, 1.786724879049, CuCl - 4 1.942000109497, 2.067550116861, 2.184950388438, 2.536900262361, CuCl - 5 2.692275068895, 2.866625109310, 3.103999698371, 3.325024799677, CuCl - 6 3.475925229004, 3.585949884172, 3.679125106508, 3.798549881726, CuCl - 7 3.872475404981, 3.947250154547, 4.003399761716, 4.064974573387, CuCl - 8 4.119674925678, 4.198400080090, 4.265775214766, 4.304475193650, CuCl - 9 4.344050072408, 4.393525145766, 4.453975095417, 4.506824813986, CuCl - A 4.581550251780, 4.660324930430, 4.736199907715, 4.812125067166, CuCl - B 4.995925074096, 5.108324934254, 5.223900139204, 5.356624880336, CuCl - C 5.476550127974, 5.634725176108, 5.806775012678, 5.923124789947, CuCl - D 5.970075254345, 6.000000000000, 9*0.0D+00/ CuCl - DATA K_CuCl/ 40422 - 1 -4.73174541D-05, 5.75705347D-02, 1.42150678D-01, 3.58260329D-01, CuCl - 2 8.86512074D-01, 2.09723472D+00, 3.29436386D+00, 4.40396022D+00, CuCl - 3 5.04966493D+00, 5.61920326D+00, 6.52199520D+00, 7.25000615D+00, CuCl - 4 7.83879247D+00, 8.23299469D+00, 8.54971943D+00, 9.26860265D+00, CuCl - 5 9.50507685D+00, 9.73142289D+00, 9.98738936D+00, 1.01797075D+01, CuCl - 6 1.02928055D+01, 1.03733165D+01, 1.04421060D+01, 1.05217413D+01, CuCl - 7 1.05588684D+01, 1.05880697D+01, 1.06119652D+01, 1.06527524D+01, CuCl - 8 1.07134781D+01, 1.08595659D+01, 1.10531656D+01, 1.11984960D+01, CuCl - 9 1.13752674D+01, 1.16338982D+01, 1.19905511D+01, 1.23178273D+01, CuCl - A 1.27739708D+01, 1.32238278D+01, 1.36187312D+01, 1.39761589D+01, CuCl - B 1.47050614D+01, 1.50738644D+01, 1.54066779D+01, 1.57438092D+01, CuCl - C 1.60168008D+01, 1.63431569D+01, 1.66672570D+01, 1.68735761D+01, CuCl - D 1.69545845D+01, 1.70056382D+01, 9*0.0D+00/ CuCl - DATA TK_ZnCl/ 40422 - 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019324964131, ZnCl - 2 1.049375162237, 1.126725038121, 1.218050119593, 1.322050203169, ZnCl - 3 1.394474961443, 1.468849973558, 1.611150160860, 1.754025092540, ZnCl - 4 1.904525205831, 2.050125176731, 2.184475291208, 2.342824794482, ZnCl - 5 2.647749986732, 2.785424938218, 2.923874951086, 3.307849951392, ZnCl - 6 3.538600187824, 3.647025097259, 3.752949673628, 3.841549883505, ZnCl - 7 3.928274951377, 3.968149857370, 4.006474861278, 4.080124961995, ZnCl - 8 4.122575394052, 4.165074950894, 4.238300066581, 4.313774779475, ZnCl - 9 4.352100042342, 4.388725075513, 4.440999782678, 4.485399749993, ZnCl - A 4.550375138043, 4.615949975758, 4.696600028340, 4.777250087186, ZnCl - B 4.960000046736, 5.076475122594, 5.200774982082, 5.328325205941, ZnCl - C 5.466699882686, 5.616300054026, 5.795524982193, 5.919024872035, ZnCl - D 5.968449941174, 6.000000000000, 9*0.0D+00/ ZnCl - DATA K_ZnCl/ 40422 - 1 -1.36661088D-05, 5.20155666D-02, 1.26937319D-01, 3.18864676D-01, ZnCl - 2 7.89858434D-01, 1.87578076D+00, 2.95627460D+00, 3.97081984D+00, ZnCl - 3 4.56683943D+00, 5.10110702D+00, 5.94680651D+00, 6.61825489D+00, ZnCl - 4 7.18730596D+00, 7.63946896D+00, 7.99048732D+00, 8.33715146D+00, ZnCl - 5 8.84825581D+00, 9.03194894D+00, 9.19593960D+00, 9.56243727D+00, ZnCl - 6 9.72990826D+00, 9.79596030D+00, 9.85219031D+00, 9.89393979D+00, ZnCl - 7 9.93528651D+00, 9.95822218D+00, 9.98628636D+00, 1.00737683D+01, ZnCl - 8 1.01571178D+01, 1.02724159D+01, 1.05477542D+01, 1.09231918D+01, ZnCl - 9 1.11465497D+01, 1.13776098D+01, 1.17274300D+01, 1.20312953D+01, ZnCl - A 1.24669912D+01, 1.28804937D+01, 1.33435865D+01, 1.37568086D+01, ZnCl - B 1.45363883D+01, 1.49439741D+01, 1.53217484D+01, 1.56619796D+01, ZnCl - C 1.59899083D+01, 1.63086781D+01, 1.66557274D+01, 1.68790799D+01, ZnCl - D 1.69657087D+01, 1.70203023D+01, 9*0.0D+00/ ZnCl - DATA TK_GaCl/ 40422 - 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, GaCl - 2 1.051674896780, 1.132600172308, 1.229074988545, 1.338100105229, GaCl - 3 1.414424939103, 1.492549826504, 1.565900062332, 1.643774960375, GaCl - 4 1.796275102020, 1.944050146478, 2.086474791338, 2.248775201547, GaCl - 5 2.360499752612, 2.467099783541, 2.619999874177, 2.789225104169, GaCl - 6 2.906875126050, 3.033200152073, 3.193324974592, 3.342124801708, GaCl - 7 3.557774945333, 3.759150049270, 3.820549802429, 3.883975014969, GaCl - 8 3.951575146818, 4.010250196696, 4.050250146994, 4.090425090440, GaCl - 9 4.144875427895, 4.201325090231, 4.245500015231, 4.284624909220, GaCl - A 4.315974786096, 4.347899939213, 4.396525197422, 4.459475137972, GaCl - B 4.514600261654, 4.587599643706, 4.661575184476, 4.734899659252, GaCl - C 4.807274920605, 4.989349882234, 5.101800068409, 5.215650037122, GaCl - D 5.348600089543, 5.466424928417, 5.625674880915, 5.802474772604, GaCl - E 5.921524825431, 5.969475156777, 6.000000000000, 4*0.0D+00/ GaCl - DATA K_GaCl/ 40422 - 1 -6.80927646D-05, 5.71905418D-02, 1.42133509D-01, 3.58176934D-01, GaCl - 2 8.85860035D-01, 2.09495141D+00, 3.29746327D+00, 4.40508554D+00, GaCl - 3 5.05277379D+00, 5.62685175D+00, 6.09713345D+00, 6.53534826D+00, GaCl - 4 7.24857958D+00, 7.80137951D+00, 8.23922904D+00, 8.65030901D+00, GaCl - 5 8.89065934D+00, 9.09731029D+00, 9.37241832D+00, 9.66295941D+00, GaCl - 6 9.85501066D+00, 1.00463346D+01, 1.02604021D+01, 1.04286659D+01, GaCl - 7 1.06217254D+01, 1.07460040D+01, 1.07714381D+01, 1.07928504D+01, GaCl - 8 1.08167683D+01, 1.08493554D+01, 1.08843597D+01, 1.09335151D+01, GaCl - 9 1.10247130D+01, 1.11490984D+01, 1.12687453D+01, 1.13941391D+01, GaCl - A 1.15101699D+01, 1.16438235D+01, 1.18760595D+01, 1.22136894D+01, GaCl - B 1.25227020D+01, 1.29239707D+01, 1.33046151D+01, 1.36503107D+01, GaCl - C 1.39610585D+01, 1.46271622D+01, 1.49721984D+01, 1.52823614D+01, GaCl - D 1.56057473D+01, 1.58654263D+01, 1.61865555D+01, 1.65142351D+01, GaCl - E 1.67227414D+01, 1.68046045D+01, 1.68561736D+01, 4*0.0D+00/ GaCl - DATA TK_GeCl/ 40422 - 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019374964901, GeCl - 2 1.049525165582, 1.127000042675, 1.219424894299, 1.324399919322, GeCl - 3 1.394124955644, 1.465550160536, 1.604024996543, 1.754850106148, GeCl - 4 1.896400007851, 2.229349650070, 2.342299760772, 2.464049947481, GeCl - 5 2.645275419294, 2.901875025493, 3.086499795627, 3.285875039251, GeCl - 6 3.395175430324, 3.514375200246, 3.633599926062, 3.760300173002, GeCl - 7 3.843950040674, 3.929850290988, 4.009725178916, 4.087949719828, GeCl - 8 4.131174929474, 4.174650119417, 4.234424755172, 4.282850220135, GeCl - 9 4.323175100968, 4.359974656680, 4.396425214718, 4.440849750782, GeCl - A 4.491750142602, 4.560175383414, 4.630175100476, 4.704150069073, GeCl - B 4.777625120502, 4.954450027612, 5.090500070392, 5.233324929249, GeCl - C 5.371425190196, 5.507149757999, 5.705975131676, 5.873325265294, GeCl - D 5.951275080567, 6.000000000000, 9*0.0D+00/ GeCl - DATA K_GeCl/ 40422 - 1 -5.71646058D-05, 5.16438731D-02, 1.26093407D-01, 3.17616530D-01, GeCl - 2 7.87120711D-01, 1.86760260D+00, 2.95273982D+00, 3.96715328D+00, GeCl - 3 4.53659714D+00, 5.04852478D+00, 5.87446394D+00, 6.58368322D+00, GeCl - 4 7.11934853D+00, 8.06575766D+00, 8.32834733D+00, 8.59719593D+00, GeCl - 5 8.97877435D+00, 9.46643218D+00, 9.76106982D+00, 1.00226878D+01, GeCl - 6 1.01458489D+01, 1.02684310D+01, 1.03814269D+01, 1.04912375D+01, GeCl - 7 1.05571821D+01, 1.06213935D+01, 1.06886280D+01, 1.07884864D+01, GeCl - 8 1.08723057D+01, 1.09840464D+01, 1.11859811D+01, 1.13909016D+01, GeCl - 9 1.15900657D+01, 1.17936610D+01, 1.20128420D+01, 1.22958198D+01, GeCl - A 1.26276827D+01, 1.30629890D+01, 1.34771082D+01, 1.38726661D+01, GeCl - B 1.42232279D+01, 1.49188250D+01, 1.53434205D+01, 1.57161097D+01, GeCl - C 1.60264825D+01, 1.62988358D+01, 1.66604585D+01, 1.69436710D+01, GeCl - D 1.70713430D+01, 1.71501191D+01, 9*0.0D+00/ GeCl - DATA TK_AsCl/ 40422 - 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020174977627, AsCl - 2 1.051574913460, 1.132300165872, 1.227949955666, 1.336975078923, AsCl - 3 1.412374900117, 1.489199916237, 1.561099972431, 1.635825103732, AsCl - 4 1.783899814216, 1.941300084937, 2.092199789050, 2.236700017617, AsCl - 5 2.517975038037, 2.664600028626, 2.808125021367, 2.941975002396, AsCl - 6 3.273599860404, 3.440874776824, 3.619874918851, 3.738574997470, AsCl - 7 3.875949831030, 3.991900187161, 4.052099828357, 4.112950126980, AsCl - 8 4.188624818626, 4.272575038597, 4.302124845409, 4.332925401985, AsCl - 9 4.371350165684, 4.408850050718, 4.454649983019, 4.507624731789, AsCl - A 4.580099951718, 4.655699877589, 4.733874843171, 4.811475173099, AsCl - B 4.999575069925, 5.105674680822, 5.223650085553, 5.345925118257, AsCl - C 5.478399808439, 5.624875017857, 5.797449656445, 5.919925070355, AsCl - D 5.968800014795, 6.000000000000, 9*0.0D+00/ AsCl - DATA K_AsCl/ 40422 - 1 2.84040361D-05, 5.96023105D-02, 1.47514521D-01, 3.71833532D-01, AsCl - 2 9.19923030D-01, 2.17439511D+00, 3.41464242D+00, 4.56646930D+00, AsCl - 3 5.23154577D+00, 5.81880445D+00, 6.29883647D+00, 6.73767716D+00, AsCl - 4 7.46258174D+00, 8.07461655D+00, 8.55146685D+00, 8.93190403D+00, AsCl - 5 9.50820988D+00, 9.74364086D+00, 9.94347212D+00, 1.01078521D+01, AsCl - 6 1.04401364D+01, 1.05767453D+01, 1.07190740D+01, 1.08228212D+01, AsCl - 7 1.09568730D+01, 1.10810740D+01, 1.11511460D+01, 1.12300252D+01, AsCl - 8 1.13520934D+01, 1.15540251D+01, 1.16519975D+01, 1.17726106D+01, AsCl - 9 1.19500260D+01, 1.21488630D+01, 1.24164729D+01, 1.27426371D+01, AsCl - A 1.31873361D+01, 1.36242386D+01, 1.40354299D+01, 1.44015970D+01, AsCl - B 1.51385989D+01, 1.54799569D+01, 1.58130769D+01, 1.61187576D+01, AsCl - C 1.64159093D+01, 1.67143272D+01, 1.70373057D+01, 1.72532300D+01, AsCl - D 1.73370538D+01, 1.73899682D+01, 9*0.0D+00/ AsCl - DATA TK_SeCl/ 40422 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019724970292, SeCl - 2 1.050375113623, 1.129175098365, 1.222449825147, 1.329149912035, SeCl - 3 1.401075115939, 1.473774870849, 1.611925174837, 1.755375118459, SeCl - 4 1.912974928963, 2.068025032791, 2.214174973439, 2.621875280083, SeCl - 5 2.813499846602, 2.990874956850, 3.134025028971, 3.376024838335, SeCl - 6 3.636150019897, 3.844150084420, 3.931000143901, 4.016450107734, SeCl - 7 4.088949936995, 4.161725211721, 4.268375117351, 4.311775113173, SeCl - 8 4.357199999206, 4.401449932371, 4.446349972554, 4.480974764100, SeCl - 9 4.516000175596, 4.558325049137, 4.598750118289, 4.679300156028, SeCl - A 4.751949682748, 4.823675030640, 5.002899670128, 5.112200125657, SeCl - B 5.231274809518, 5.353899716651, 5.477749922411, 5.633724953998, SeCl - C 5.803249929975, 5.921949752567, 5.969600183070, 6.000000000000, SeCl - D 11*0.0D+00/ SeCl - DATA K_SeCl/ 40422 - 1 4.18005936D-05, 5.51355461D-02, 1.36005779D-01, 3.41772615D-01, SeCl - 2 8.45505598D-01, 2.00245336D+00, 3.15150222D+00, 4.22908438D+00, SeCl - 3 4.83981223D+00, 5.37917064D+00, 6.22981965D+00, 6.92826308D+00, SeCl - 4 7.54042482D+00, 8.03062351D+00, 8.41964559D+00, 9.24529589D+00, SeCl - 5 9.53980546D+00, 9.78148981D+00, 9.96272435D+00, 1.02452104D+01, SeCl - 6 1.05171906D+01, 1.07190976D+01, 1.08003254D+01, 1.08799544D+01, SeCl - 7 1.09521916D+01, 1.10423754D+01, 1.12695079D+01, 1.14209376D+01, SeCl - 8 1.16258377D+01, 1.18676500D+01, 1.21440110D+01, 1.23690496D+01, SeCl - 9 1.26001708D+01, 1.28770792D+01, 1.31340295D+01, 1.36134301D+01, SeCl - A 1.40039048D+01, 1.43513303D+01, 1.50782992D+01, 1.54432500D+01, SeCl - B 1.57906042D+01, 1.61062225D+01, 1.63921581D+01, 1.67176916D+01, SeCl - C 1.70404511D+01, 1.72527878D+01, 1.73355977D+01, 1.73878048D+01, SeCl - D 11*0.0D+00/ SeCl - DATA TK_BrCl/ 40422 - 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019949973757, BrCl - 2 1.051000009372, 1.130925139474, 1.225049901631, 1.332774991885, BrCl - 3 1.409899847572, 1.488575020783, 1.562325010785, 1.638774842612, BrCl - 4 1.784574827499, 1.945825185050, 2.042399563740, 2.133099824816, BrCl - 5 2.341624879173, 2.590450084319, 2.793699792276, 3.212324654799, BrCl - 6 3.348200012946, 3.413950143205, 3.480399623666, 3.594075072274, BrCl - 7 3.676224974987, 3.764525230086, 3.855049565085, 3.922974760754, BrCl - 8 4.000524909985, 4.068599930584, 4.140075329066, 4.177949873544, BrCl - 9 4.214225002309, 4.250724888963, 4.290224903635, 4.327500336488, BrCl - A 4.363999927958, 4.403175046308, 4.441999995323, 4.475125348971, BrCl - B 4.508449904769, 4.547599697065, 4.584475107388, 4.658550091291, BrCl - C 4.737425179672, 4.816599938559, 5.011974896942, 5.122000323934, BrCl - D 5.234349762784, 5.366125006855, 5.486249929883, 5.639950342357, BrCl - E 5.803049886877, 5.922024739709, 5.969625188329, 6.000000000000, BrCl - F 3*0.0D+00/ BrCl - DATA K_BrCl/ 40422 - 1 -1.12313692D-05, 5.92337059D-02, 1.46428647D-01, 3.68594938D-01, BrCl - 2 9.12294322D-01, 2.15968698D+00, 3.38817613D+00, 4.53672451D+00, BrCl - 3 5.22284928D+00, 5.82723781D+00, 6.32034217D+00, 6.76856339D+00, BrCl - 4 7.48142242D+00, 8.10714673D+00, 8.42129321D+00, 8.68352892D+00, BrCl - 5 9.18756309D+00, 9.64711231D+00, 9.94200639D+00, 1.04066822D+01, BrCl - 6 1.05303357D+01, 1.05859878D+01, 1.06379501D+01, 1.07074872D+01, BrCl - 7 1.07306398D+01, 1.07216568D+01, 1.06817664D+01, 1.06419999D+01, BrCl - 8 1.05981744D+01, 1.05699046D+01, 1.05629240D+01, 1.05766840D+01, BrCl - 9 1.06086379D+01, 1.06670794D+01, 1.07694326D+01, 1.09099754D+01, BrCl - A 1.10901123D+01, 1.13245486D+01, 1.15876702D+01, 1.18265989D+01, BrCl - B 1.20726263D+01, 1.23612634D+01, 1.26273210D+01, 1.31326046D+01, BrCl - C 1.36191488D+01, 1.40536012D+01, 1.49269777D+01, 1.53207663D+01, BrCl - D 1.56690192D+01, 1.60245421D+01, 1.63112208D+01, 1.66403305D+01, BrCl - E 1.69568646D+01, 1.71728137D+01, 1.72565127D+01, 1.73092350D+01, BrCl - F 3*0.0D+00/ BrCl - DATA TK_RbCl/ 40422 - 1 1.000000000000, 1.003050057242, 1.007475190767, 1.019049959896, RbCl - 2 1.048675146628, 1.124925007962, 1.215150140249, 1.318225127657, RbCl - 3 1.389924853900, 1.463250115882, 1.605925036605, 1.748324962871, RbCl - 4 1.890549876318, 2.049875170666, 2.231574892681, 2.439249703159, RbCl - 5 2.624525078303, 2.747950346185, 2.872200348090, 3.120925075264, RbCl - 6 3.329000095428, 3.410324900424, 3.494899912209, 3.574724847413, RbCl - 7 3.646100255488, 3.698500072752, 3.751249782406, 3.807124943448, RbCl - 8 3.847424861172, 3.884400108425, 3.943075033292, 3.988924962425, RbCl - 9 4.035399942679, 4.080925127517, 4.138049924812, 4.193774898392, RbCl - A 4.271375230395, 4.304375172757, 4.342199793906, 4.376074814499, RbCl - B 4.410324923022, 4.452100254641, 4.498975179985, 4.557149931781, RbCl - C 4.615849954524, 4.689299709794, 4.764050133179, 4.914300078601, RbCl - D 5.023724829865, 5.137674832232, 5.272425036977, 5.400074633457, RbCl - E 5.619025053940, 5.788500203039, 5.921349855433, 5.969150088415, RbCl - F 6.000000000000, 2*0.0D+00/ RbCl - DATA K_RbCl/ 40422 - 1 1.08018465D-04, 5.37790178D-02, 1.31030145D-01, 3.29735324D-01, RbCl - 2 8.16884437D-01, 1.94105529D+00, 3.06336782D+00, 4.12104075D+00, RbCl - 3 4.74164461D+00, 5.29564998D+00, 6.18549470D+00, 6.88378329D+00, RbCl - 4 7.44137597D+00, 7.93936705D+00, 8.38007409D+00, 8.75927474D+00, RbCl - 5 9.02104116D+00, 9.16926485D+00, 9.30311027D+00, 9.53168680D+00, RbCl - 6 9.68247263D+00, 9.73045130D+00, 9.77427626D+00, 9.81298445D+00, RbCl - 7 9.85233471D+00, 9.89208604D+00, 9.95168816D+00, 1.00486539D+01, RbCl - 8 1.01451466D+01, 1.02529061D+01, 1.04532797D+01, 1.06247739D+01, RbCl - 9 1.08033319D+01, 1.09778842D+01, 1.11934399D+01, 1.14021527D+01, RbCl - A 1.17084899D+01, 1.18532958D+01, 1.20354103D+01, 1.22141757D+01, RbCl - B 1.24082535D+01, 1.26575501D+01, 1.29440615D+01, 1.32953489D+01, RbCl - C 1.36338621D+01, 1.40268638D+01, 1.43900075D+01, 1.50172544D+01, RbCl - D 1.54019539D+01, 1.57519010D+01, 1.61138442D+01, 1.64173490D+01, RbCl - E 1.68755444D+01, 1.71936116D+01, 1.74280947D+01, 1.75100423D+01, RbCl - F 1.75623546D+01, 2*0.0D+00/ RbCl - DATA TK_SrCl/ 40422 - 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, SrCl - 2 1.049675168927, 1.127425049714, 1.219474886106, 1.324299934730, SrCl - 3 1.396950017539, 1.470774800886, 1.614124928820, 1.759400223562, SrCl - 4 1.908274796066, 2.026474936599, 2.141350115324, 2.328975094477, SrCl - 5 2.548174809224, 2.671049901074, 2.797149716392, 3.079300059681, SrCl - 6 3.268275088608, 3.355324601850, 3.441399891659, 3.516925016791, SrCl - 7 3.588724885942, 3.696575047759, 3.809875380662, 3.880849973472, SrCl - 8 3.943000046704, 4.027475147521, 4.104499631908, 4.156525058675, SrCl - 9 4.207525455577, 4.274099778198, 4.304550209320, 4.336549783855, SrCl - A 4.373325274159, 4.408425123217, 4.454525003833, 4.506399882242, SrCl - B 4.568324967465, 4.628374781312, 4.698450066911, 4.771250236145, SrCl - C 4.917049632871, 5.023974789853, 5.143325113419, 5.268525142574, SrCl - D 5.398799818137, 5.614199910095, 5.784474936415, 5.919850053829, SrCl - E 5.968574967468, 6.000000000000, 5*0.0D+00/ SrCl - DATA K_SrCl/ 40422 - 1 8.33796448D-05, 5.04037881D-02, 1.23267481D-01, 3.10461058D-01, SrCl - 2 7.68545654D-01, 1.82385310D+00, 2.87640950D+00, 3.86430211D+00, SrCl - 3 4.44198997D+00, 4.95512127D+00, 5.78066510D+00, 6.44220999D+00, SrCl - 4 6.98792818D+00, 7.34877108D+00, 7.64941120D+00, 8.05214142D+00, SrCl - 5 8.41517742D+00, 8.58315468D+00, 8.73711375D+00, 9.03066323D+00, SrCl - 6 9.19388826D+00, 9.26123833D+00, 9.32441133D+00, 9.37984049D+00, SrCl - 7 9.43765720D+00, 9.55155281D+00, 9.73645454D+00, 9.89864523D+00, SrCl - 8 1.00710442D+01, 1.03378233D+01, 1.05921028D+01, 1.07622689D+01, SrCl - 9 1.09292093D+01, 1.11604808D+01, 1.12779099D+01, 1.14127683D+01, SrCl - A 1.15835069D+01, 1.17607148D+01, 1.20080373D+01, 1.22938583D+01, SrCl - B 1.26288761D+01, 1.29365310D+01, 1.32684580D+01, 1.35819283D+01, SrCl - C 1.41245125D+01, 1.44634202D+01, 1.47965038D+01, 1.51064506D+01, SrCl - D 1.53966583D+01, 1.58257563D+01, 1.61347200D+01, 1.63676592D+01, SrCl - E 1.64494156D+01, 1.65016498D+01, 5*0.0D+00/ SrCl - DATA TK_YCl/ 40422 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, YCl - 2 1.051799875930, 1.132850178798, 1.229775009003, 1.339125137049, YCl - 3 1.413499921626, 1.488974953873, 1.635025238147, 1.789474957092, YCl - 4 1.938150022141, 2.093024851994, 2.270900301569, 2.405199763952, YCl - 5 2.534849877042, 2.691474898572, 2.855449631966, 2.994399995189, YCl - 6 3.135175200759, 3.266625067558, 3.393675173290, 3.485424744911, YCl - 7 3.574924813130, 3.653474998315, 3.751074811075, 3.863150090184, YCl - 8 3.972474848136, 4.054250143566, 4.140875191347, 4.198675032791, YCl - 9 4.274424722704, 4.303274942934, 4.334250174310, 4.371825268978, YCl - A 4.408025191451, 4.457350435852, 4.512249851392, 4.584575090123, YCl - B 4.655874914341, 4.740549888401, 4.828150226511, 4.994225004634, YCl - C 5.106424842362, 5.221425027518, 5.355449629545, 5.477175021575, YCl - D 5.634550137239, 5.801924866044, 5.921499829717, 5.969450151519, YCl - E 6.000000000000, 6*0.0D+00/ YCl - DATA K_YCl/ 40422 - 1 -1.15252832D-04, 5.93508594D-02, 1.46875036D-01, 3.69919302D-01, YCl - 2 9.14765883D-01, 2.16144369D+00, 3.40369775D+00, 4.54415715D+00, YCl - 3 5.19246225D+00, 5.76405856D+00, 6.67281836D+00, 7.42072661D+00, YCl - 4 7.99346739D+00, 8.47983647D+00, 8.93916131D+00, 9.23781758D+00, YCl - 5 9.49997741D+00, 9.78975557D+00, 1.00617287D+01, 1.02649602D+01, YCl - 6 1.04446537D+01, 1.05897797D+01, 1.07128760D+01, 1.07966111D+01, YCl - 7 1.08820466D+01, 1.09675066D+01, 1.10942119D+01, 1.12643514D+01, YCl - 8 1.14426997D+01, 1.15806230D+01, 1.17354731D+01, 1.18511775D+01, YCl - 9 1.20388972D+01, 1.21281916D+01, 1.22382331D+01, 1.23923320D+01, YCl - A 1.25601973D+01, 1.28109530D+01, 1.31039767D+01, 1.34870319D+01, YCl - B 1.38439859D+01, 1.42320939D+01, 1.45921494D+01, 1.51737082D+01, YCl - C 1.55062813D+01, 1.58086586D+01, 1.61232952D+01, 1.63824538D+01, YCl - D 1.66901860D+01, 1.69935062D+01, 1.71995299D+01, 1.72802337D+01, YCl - E 1.73311630D+01, 6*0.0D+00/ YCl - DATA TK_AgCl/ 40422 - 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, AgCl - 2 1.050500092773, 1.129650111809, 1.223224847448, 1.329474920784, AgCl - 3 1.404250180713, 1.480825038488, 1.552574785270, 1.628975093379, AgCl - 4 1.777725154515, 1.928049788351, 2.075674961120, 2.220800116912, AgCl - 5 2.485299734355, 2.644700403410, 2.796324848952, 2.942150038901, AgCl - 6 3.310250370767, 3.493275187437, 3.625274935510, 3.738425021967, AgCl - 7 3.815399669325, 3.900174656447, 3.974575295129, 4.068224988982, AgCl - 8 4.132174760220, 4.182224931163, 4.229399629703, 4.278624971102, AgCl - 9 4.330099946700, 4.366425075427, 4.402675134470, 4.448700018138, AgCl - A 4.499925022615, 4.569374791365, 4.641025165138, 4.717049798348, AgCl - B 4.792699582230, 4.968224894822, 5.099500265135, 5.233124961730, AgCl - C 5.358649873026, 5.487950117935, 5.688449843104, 5.843049838912, AgCl - D 5.940549697291, 6.000000000000, 9*0.0D+00/ AgCl - DATA K_AgCl/ 40422 - 1 5.35767651D-05, 5.63897086D-02, 1.39082187D-01, 3.50345291D-01, AgCl - 2 8.66525894D-01, 2.05360026D+00, 3.22981091D+00, 4.32415066D+00, AgCl - 3 4.96984768D+00, 5.54373668D+00, 6.01388462D+00, 6.45401470D+00, AgCl - 4 7.16784881D+00, 7.74365985D+00, 8.20419944D+00, 8.57744797D+00, AgCl - 5 9.10001576D+00, 9.34298067D+00, 9.54046314D+00, 9.70677486D+00, AgCl - 6 1.00416161D+01, 1.01667347D+01, 1.02389578D+01, 1.02869934D+01, AgCl - 7 1.03131572D+01, 1.03415659D+01, 1.03785067D+01, 1.04761784D+01, AgCl - 8 1.06005004D+01, 1.07373175D+01, 1.08982581D+01, 1.11001550D+01, AgCl - 9 1.13513450D+01, 1.15535608D+01, 1.17730593D+01, 1.20689925D+01, AgCl - A 1.24069333D+01, 1.28557010D+01, 1.32888343D+01, 1.37070516D+01, AgCl - B 1.40809554D+01, 1.48073549D+01, 1.52484435D+01, 1.56316527D+01, AgCl - C 1.59465697D+01, 1.62371788D+01, 1.66401715D+01, 1.69238665D+01, AgCl - D 1.70943686D+01, 1.71958433D+01, 9*0.0D+00/ AgCl - DATA TK_CdCl/ 40422 - 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019324964131, CdCl - 2 1.049375162237, 1.126725038121, 1.218000127785, 1.321925200696, CdCl - 3 1.394824967241, 1.469849805436, 1.614599853876, 1.758400197582, CdCl - 4 1.904775214940, 2.039475057662, 2.176149992605, 2.355049544646, CdCl - 5 2.625074986995, 2.776499933167, 2.922474664455, 3.297874739679, CdCl - 6 3.455049942903, 3.594275114371, 3.736875044007, 3.823750007403, CdCl - 7 3.911525179483, 3.990974987387, 4.063649811150, 4.107725024357, CdCl - 8 4.151349904367, 4.232124999453, 4.315449671338, 4.354324670430, CdCl - 9 4.390950193876, 4.444349792498, 4.490399850189, 4.556325075359, CdCl - A 4.624200122412, 4.698375078634, 4.771025273620, 4.954300051168, CdCl - B 5.086824722987, 5.218699996268, 5.344675200463, 5.473550069660, CdCl - C 5.677749817985, 5.837299653638, 5.938324858136, 6.000000000000, CdCl - D 11*0.0D+00/ CdCl - DATA K_CdCl/ 40422 - 1 -3.58863599D-05, 5.16239118D-02, 1.26014102D-01, 3.16582059D-01, CdCl - 2 7.84254768D-01, 1.86261448D+00, 2.93521609D+00, 3.94250874D+00, CdCl - 3 4.53849364D+00, 5.07345657D+00, 5.92553521D+00, 6.59359214D+00, CdCl - 4 7.14188778D+00, 7.55877866D+00, 7.91363643D+00, 8.29295588D+00, CdCl - 5 8.72859040D+00, 8.92478143D+00, 9.09167359D+00, 9.44126341D+00, CdCl - 6 9.55846673D+00, 9.64962042D+00, 9.73100743D+00, 9.77646542D+00, CdCl - 7 9.82552876D+00, 9.88595068D+00, 9.97743573D+00, 1.00628060D+01, CdCl - 8 1.01764752D+01, 1.04683278D+01, 1.08753811D+01, 1.11010510D+01, CdCl - 9 1.13316844D+01, 1.16887173D+01, 1.20033187D+01, 1.24431015D+01, CdCl - A 1.28665838D+01, 1.32875835D+01, 1.36579847D+01, 1.44352039D+01, CdCl - B 1.48884697D+01, 1.52741829D+01, 1.55971254D+01, 1.58930585D+01, CdCl - C 1.63112115D+01, 1.66080119D+01, 1.67864663D+01, 1.68925969D+01, CdCl - D 11*0.0D+00/ CdCl - DATA TK_InCl/ 40422 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020299979842, InCl - 2 1.051849867590, 1.133100185287, 1.230050016983, 1.339600151795, InCl - 3 1.418050021647, 1.498049946363, 1.573974980463, 1.652500137037, InCl - 4 1.800975020724, 1.950574813628, 2.076400110866, 2.194649769702, InCl - 5 2.539050122511, 2.860774807796, 2.979924553952, 3.099250222313, InCl - 6 3.307874956715, 3.421449847536, 3.564149711169, 3.668649788303, InCl - 7 3.786175099116, 3.835524958138, 3.885325183258, 3.998975172141, InCl - 8 4.039175106907, 4.082325417181, 4.136699945258, 4.195524814990, InCl - 9 4.282600263926, 4.314149716261, 4.349075180358, 4.394850429110, InCl - A 4.461949720498, 4.518675179855, 4.592599766794, 4.667974643234, InCl - B 4.736474968766, 4.802049848224, 4.988025097129, 5.089099960164, InCl - C 5.191274856287, 5.424975188929, 5.596724984690, 5.791624691145, InCl - D 5.917224581953, 5.967724788675, 6.000000000000, 8*0.0D+00/ InCl - DATA K_InCl/ 40422 - 1 -1.14793474D-04, 5.72592654D-02, 1.41706593D-01, 3.57353447D-01, InCl - 2 8.83534361D-01, 2.08975926D+00, 3.28971208D+00, 4.39402277D+00, InCl - 3 5.05312067D+00, 5.63319544D+00, 6.11191458D+00, 6.54556840D+00, InCl - 4 7.22946440D+00, 7.78140044D+00, 8.16478293D+00, 8.47033092D+00, InCl - 5 9.12956793D+00, 9.56084874D+00, 9.70763927D+00, 9.85698903D+00, InCl - 6 1.01178083D+01, 1.02499203D+01, 1.03960293D+01, 1.04844649D+01, InCl - 7 1.05604499D+01, 1.05847172D+01, 1.06063354D+01, 1.06673179D+01, InCl - 8 1.07031940D+01, 1.07550795D+01, 1.08418195D+01, 1.09625224D+01, InCl - 9 1.12016248D+01, 1.13121469D+01, 1.14523159D+01, 1.16634329D+01, InCl - A 1.20132835D+01, 1.23234953D+01, 1.27188771D+01, 1.30946577D+01, InCl - B 1.34074492D+01, 1.36818821D+01, 1.43479826D+01, 1.46553821D+01, InCl - C 1.49365911D+01, 1.54951256D+01, 1.58504523D+01, 1.62154623D+01, InCl - D 1.64356354D+01, 1.65216811D+01, 1.65760447D+01, 8*0.0D+00/ InCl - DATA TK_SnCl/ 40422 - 1 1.000000000000, 1.003100058526, 1.007650192919, 1.019499966826, SnCl - 2 1.049850172829, 1.127950063693, 1.220274802898, 1.325499835024, SnCl - 3 1.396525007209, 1.468849973558, 1.609050109154, 1.755450120426, SnCl - 4 1.901650114972, 2.011899904634, 2.117700257421, 2.361675003933, SnCl - 5 2.559400288528, 2.734974641734, 2.889475238832, 2.976050207328, SnCl - 6 3.053700028135, 3.246975314032, 3.338099753294, 3.427574793970, SnCl - 7 3.566374862975, 3.713774907507, 3.820349759716, 3.889550256563, SnCl - 8 3.958925230225, 4.022700024195, 4.108274935620, 4.250799875402, SnCl - 9 4.293999850423, 4.340325084725, 4.394275306149, 4.449924813641, SnCl - A 4.502674623446, 4.575149826570, 4.652150092807, 4.725600286261, SnCl - B 4.797274692449, 4.979749578265, 5.093699984579, 5.214725083041, SnCl - C 5.336949722433, 5.470875106370, 5.620775058033, 5.796299851048, SnCl - D 5.919274927124, 5.968549962209, 6.000000000000, 8*0.0D+00/ SnCl - DATA K_SnCl/ 40422 - 1 -1.13947899D-05, 4.92629263D-02, 1.21005486D-01, 3.04690911D-01, SnCl - 2 7.55072825D-01, 1.79280332D+00, 2.82613989D+00, 3.79684668D+00, SnCl - 3 4.35069715D+00, 4.84540043D+00, 5.64374347D+00, 6.30492582D+00, SnCl - 4 6.83838801D+00, 7.17765916D+00, 7.46207225D+00, 7.99192453D+00, SnCl - 5 8.32154063D+00, 8.57323727D+00, 8.79249924D+00, 8.92143301D+00, SnCl - 6 9.04099491D+00, 9.34097075D+00, 9.47516790D+00, 9.59883811D+00, SnCl - 7 9.77287636D+00, 9.93161380D+00, 1.00270323D+01, 1.00810290D+01, SnCl - 8 1.01334922D+01, 1.01886479D+01, 1.02954043D+01, 1.06376182D+01, SnCl - 9 1.07978306D+01, 1.10049624D+01, 1.12900602D+01, 1.16190486D+01, SnCl - A 1.19436323D+01, 1.23810862D+01, 1.28136131D+01, 1.31878352D+01, SnCl - B 1.35174219D+01, 1.42212027D+01, 1.45832021D+01, 1.49196996D+01, SnCl - C 1.52212477D+01, 1.55185559D+01, 1.58212405D+01, 1.61472404D+01, SnCl - D 1.63627310D+01, 1.64468077D+01, 1.64998916D+01, 8*0.0D+00/ SnCl - DATA TK_SbCl/ 40422 - 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, SbCl - 2 1.051799875930, 1.133000182692, 1.229149990737, 1.337875098244, SbCl - 3 1.413499921626, 1.490849796938, 1.563025021012, 1.640899887361, SbCl - 4 1.795800089035, 1.952499848875, 2.091424912386, 2.225150367112, SbCl - 5 2.541149768500, 2.939349693138, 3.229774570803, 3.359674694259, SbCl - 6 3.580049936348, 3.707150369177, 3.854874574287, 3.915174933963, SbCl - 7 3.977499971778, 4.040724842651, 4.102324994789, 4.177499779257, SbCl - 8 4.249300138636, 4.284399948632, 4.320199748312, 4.359949660750, SbCl - 9 4.398574848995, 4.446024903058, 4.500499925562, 4.571324967934, SbCl - A 4.643425111559, 4.719525156382, 4.795300035277, 4.987825129566, SbCl - B 5.099025165503, 5.218674990855, 5.339400020114, 5.472924930787, SbCl - C 5.621975312783, 5.797249690289, 5.919700020775, 5.968724999019, SbCl - D 6.000000000000, 10*0.0D+00/ SbCl - DATA K_SbCl/ 40422 - 1 2.04161704D-05, 5.62582647D-02, 1.39034535D-01, 3.49998883D-01, SbCl - 2 8.65462871D-01, 2.04770838D+00, 3.21630592D+00, 4.29487372D+00, SbCl - 3 4.92261921D+00, 5.47976392D+00, 5.93448286D+00, 6.36586140D+00, SbCl - 4 7.07864061D+00, 7.65228766D+00, 8.07008935D+00, 8.40838598D+00, SbCl - 5 9.00317949D+00, 9.44478611D+00, 9.65636391D+00, 9.74012413D+00, SbCl - 6 9.89417536D+00, 1.00036115D+01, 1.01500515D+01, 1.02129217D+01, SbCl - 7 1.02790312D+01, 1.03491307D+01, 1.04257612D+01, 1.05454385D+01, SbCl - 8 1.07112136D+01, 1.08198365D+01, 1.09535793D+01, 1.11304012D+01, SbCl - 9 1.13280226D+01, 1.15958842D+01, 1.19193657D+01, 1.23364854D+01, SbCl - A 1.27356368D+01, 1.31197217D+01, 1.34638564D+01, 1.41915353D+01, SbCl - B 1.45369639D+01, 1.48638958D+01, 1.51577524D+01, 1.54511132D+01, SbCl - C 1.57497449D+01, 1.60734840D+01, 1.62872020D+01, 1.63705828D+01, SbCl - D 1.64232179D+01, 10*0.0D+00/ SbCl - DATA TK_ICl/ 40422 - 1 1.000000000000, 1.003150059811, 1.007850194665, 1.019999974527, ICl - 2 1.051099992691, 1.131175144274, 1.225749913312, 1.333325006259, ICl - 3 1.411274877099, 1.491424806760, 1.567050092307, 1.646000000650, ICl - 4 1.797325130723, 1.953349872582, 2.051149999688, 2.141650069651, ICl - 5 2.388750074033, 2.599450259188, 2.795924913224, 2.966024986247, ICl - 6 3.188874758545, 3.319749738053, 3.380625006312, 3.440124612775, ICl - 7 3.537800319520, 3.622950352636, 3.713999956048, 3.803625003471, ICl - 8 3.872225353262, 3.958325332638, 4.027375126765, 4.098550077191, ICl - 9 4.172999762803, 4.213449830833, 4.255999965054, 4.298149787541, ICl - A 4.339274986769, 4.382074774283, 4.427524775989, 4.487150126039, ICl - B 4.523499861987, 4.560200379462, 4.636350001626, 4.716099967616, ICl - C 4.795325030937, 4.987825129566, 5.106499858516, 5.233974823686, ICl - D 5.354899550148, 5.478974707617, 5.684300274935, 5.846749983747, ICl - E 5.941649929540, 6.000000000000, 5*0.0D+00/ ICl - DATA K_ICl/ 40422 - 1 -5.19420848D-05, 5.88544657D-02, 1.46012865D-01, 3.67350554D-01, ICl - 2 9.08748302D-01, 2.15102194D+00, 3.37743432D+00, 4.51684813D+00, ICl - 3 5.20548028D+00, 5.81575732D+00, 6.31560414D+00, 6.77169398D+00, ICl - 4 7.49691842D+00, 8.09080530D+00, 8.40339827D+00, 8.65939608D+00, ICl - 5 9.22501809D+00, 9.58816491D+00, 9.86049635D+00, 1.00595156D+01, ICl - 6 1.02780831D+01, 1.03864806D+01, 1.04313237D+01, 1.04698997D+01, ICl - 7 1.05132670D+01, 1.05179816D+01, 1.04824195D+01, 1.04192959D+01, ICl - 8 1.03663834D+01, 1.03089990D+01, 1.02786148D+01, 1.02732015D+01, ICl - 9 1.03219489D+01, 1.03882208D+01, 1.05001630D+01, 1.06601840D+01, ICl - A 1.08641802D+01, 1.11206060D+01, 1.14286209D+01, 1.18597535D+01, ICl - B 1.21243920D+01, 1.23862680D+01, 1.28996019D+01, 1.33841161D+01, ICl - C 1.38109541D+01, 1.46543933D+01, 1.50680868D+01, 1.54476325D+01, ICl - D 1.57613191D+01, 1.60485074D+01, 1.64699971D+01, 1.67714995D+01, ICl - E 1.69386974D+01, 1.70389707D+01, 5*0.0D+00/ ICl - DATA TK_CsCl/ 40422 - 1 1.000000000000, 1.003050057242, 1.007500191610, 1.019074960281, CsCl - 2 1.048725147743, 1.125025009964, 1.215225142466, 1.318275128641, CsCl - 3 1.389849852226, 1.463100113021, 1.605150025768, 1.747149942911, CsCl - 4 1.889324844972, 2.041374736992, 2.198200098162, 2.380025122373, CsCl - 5 2.538875152934, 2.674150002489, 2.808200037118, 2.945724857065, CsCl - 6 3.085899899742, 3.275774787506, 3.358199967306, 3.438874775090, CsCl - 7 3.521600194089, 3.596150072998, 3.651599972307, 3.707775396283, CsCl - 8 3.766625061412, 3.807849955364, 3.845000270340, 3.947200144203, CsCl - 9 4.003749835745, 4.058950183322, 4.122475401342, 4.182949982608, CsCl - A 4.274049786736, 4.308375064746, 4.347724903298, 4.382349728179, CsCl - B 4.414000133665, 4.496825277815, 4.555500218937, 4.615274832433, CsCl - C 4.688824789647, 4.763825084480, 4.911800230196, 5.020250427918, CsCl - D 5.135875087396, 5.270200415168, 5.400399702939, 5.619574963439, CsCl - E 5.790724837096, 5.922074731137, 5.969450151519, 6.000000000000, CsCl - F 3*0.0D+00/ CsCl - DATA K_CsCl/ 40422 - 1 6.73942700D-05, 5.36497439D-02, 1.31207089D-01, 3.29574387D-01, CsCl - 2 8.16296518D-01, 1.93920762D+00, 3.05922830D+00, 4.11488396D+00, CsCl - 3 4.73349325D+00, 5.28624033D+00, 6.17158565D+00, 6.86767801D+00, CsCl - 4 7.42411260D+00, 7.89951807D+00, 8.28754817D+00, 8.63712311D+00, CsCl - 5 8.87841067D+00, 9.05178026D+00, 9.20324177D+00, 9.34211090D+00, CsCl - 6 9.46807362D+00, 9.61359383D+00, 9.66763813D+00, 9.71594058D+00, CsCl - 7 9.76360792D+00, 9.81151400D+00, 9.85822347D+00, 9.92605986D+00, CsCl - 8 1.00324217D+01, 1.01332343D+01, 1.02420182D+01, 1.05993017D+01, CsCl - 9 1.08103648D+01, 1.10137121D+01, 1.12405135D+01, 1.14518913D+01, CsCl - A 1.17881235D+01, 1.19321323D+01, 1.21153753D+01, 1.22934082D+01, CsCl - B 1.24680480D+01, 1.29543106D+01, 1.32996973D+01, 1.36364049D+01, CsCl - C 1.40212781D+01, 1.43781212D+01, 1.49851815D+01, 1.53613685D+01, CsCl - D 1.57119627D+01, 1.60682722D+01, 1.63740339D+01, 1.68274230D+01, CsCl - E 1.71455929D+01, 1.73756730D+01, 1.74563875D+01, 1.75078953D+01, CsCl - F 3*0.0D+00/ CsCl - DATA TK_BaCl/ 40422 - 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, BaCl - 2 1.049675168927, 1.127525051664, 1.219274918876, 1.323850004065, BaCl - 3 1.397175023008, 1.471924831556, 1.616024811579, 1.756100137476, BaCl - 4 1.900775097399, 2.033950026382, 2.158650091521, 2.575774986837, BaCl - 5 2.782825213054, 2.995024900646, 3.108399931346, 3.231124771455, BaCl - 6 3.324649855138, 3.398274898545, 3.467574731066, 3.554525211677, BaCl - 7 3.654624796418, 3.734524739187, 3.842824794603, 3.917474564624, BaCl - 8 4.067425085895, 4.128249747680, 4.187899942135, 4.230974742943, BaCl - 9 4.274149769661, 4.322625190469, 4.362450172092, 4.401149865812, BaCl - A 4.451350092669, 4.508374889044, 4.572050121903, 4.632374704417, BaCl - B 4.704125073202, 4.777925071839, 4.929825284194, 5.037550380610, BaCl - C 5.149324722803, 5.280824902893, 5.403275019409, 5.620750052726, BaCl - D 5.789400054016, 5.921699795428, 5.969300119967, 6.000000000000, BaCl - E 7*0.0D+00/ BaCl - DATA K_BaCl/ 40422 - 1 -1.40599545D-05, 5.01973417D-02, 1.22903323D-01, 3.09692438D-01, BaCl - 2 7.66791883D-01, 1.82110860D+00, 2.86815298D+00, 3.85232127D+00, BaCl - 3 4.43437931D+00, 4.95233667D+00, 5.77860174D+00, 6.41584211D+00, BaCl - 4 6.94857511D+00, 7.35283821D+00, 7.67061539D+00, 8.42071067D+00, BaCl - 5 8.68098436D+00, 8.90605604D+00, 9.01236869D+00, 9.11936164D+00, BaCl - 6 9.20157367D+00, 9.27502113D+00, 9.35925684D+00, 9.49347474D+00, BaCl - 7 9.68389613D+00, 9.85244234D+00, 1.00978959D+01, 1.02841542D+01, BaCl - 8 1.06981876D+01, 1.08707795D+01, 1.10414139D+01, 1.11700605D+01, BaCl - 9 1.13104321D+01, 1.14908549D+01, 1.16619471D+01, 1.18474899D+01, BaCl - A 1.21087367D+01, 1.24172491D+01, 1.27565487D+01, 1.30612491D+01, BaCl - B 1.33964562D+01, 1.37098499D+01, 1.42661824D+01, 1.46017586D+01, BaCl - C 1.49101858D+01, 1.52330109D+01, 1.55040571D+01, 1.59360505D+01, BaCl - D 1.62414392D+01, 1.64689052D+01, 1.65487654D+01, 1.65997997D+01, BaCl - E 7*0.0D+00/ BaCl - DATA TK_YbCl/ 40422 - 1 1.000000000000, 1.003050057242, 1.007500191610, 1.019124961051, YbCl - 2 1.048850150530, 1.125325014933, 1.215950163895, 1.319225147350, YbCl - 3 1.390999884834, 1.463750125418, 1.605100025068, 1.746749933784, YbCl - 4 1.894374964651, 2.012599823488, 2.127774615624, 2.318999868541, YbCl - 5 2.524224749789, 2.656174974963, 2.791699682514, 2.952450340759, YbCl - 6 3.113525022866, 3.349550295092, 3.471225046812, 3.556899990100, YbCl - 7 3.640950175427, 3.698475077170, 3.760900070646, 3.818199984647, YbCl - 8 3.855874737854, 3.891475106856, 3.989824807030, 4.035725010541, YbCl - 9 4.081925334420, 4.139125154788, 4.194399798892, 4.272525047134, YbCl - A 4.305100286489, 4.339975130018, 4.377049658355, 4.410524965163, YbCl - B 4.453675145371, 4.502299620895, 4.559200238210, 4.615699922674, YbCl - C 4.688699810661, 4.762699840985, 4.914200095250, 5.024049777849, YbCl - D 5.137324826301, 5.274699680411, 5.398124931039, 5.584075190847, YbCl - E 5.782625238953, 5.912475373062, 5.965875008257, 6.000000000000, YbCl - F 3*0.0D+00/ YbCl - DATA K_YbCl/ 40422 - 1 2.73581213D-05, 4.96284541D-02, 1.21427467D-01, 3.05874125D-01, YbCl - 2 7.57727975D-01, 1.80065486D+00, 2.84452841D+00, 3.82754810D+00, YbCl - 3 4.40511461D+00, 4.91753523D+00, 5.74393394D+00, 6.40068204D+00, YbCl - 4 6.95243142D+00, 7.31989294D+00, 7.62612771D+00, 8.04109950D+00, YbCl - 5 8.38532795D+00, 8.56769371D+00, 8.73307298D+00, 8.90705964D+00, YbCl - 6 9.06063029D+00, 9.25110098D+00, 9.33385352D+00, 9.38695836D+00, YbCl - 7 9.44047401D+00, 9.48605347D+00, 9.55718962D+00, 9.65594813D+00, YbCl - 8 9.74272902D+00, 9.84057148D+00, 1.01687574D+01, 1.03358259D+01, YbCl - 9 1.05046452D+01, 1.07106595D+01, 1.09078898D+01, 1.12011378D+01, YbCl - A 1.13372124D+01, 1.14966315D+01, 1.16828607D+01, 1.18641829D+01, YbCl - B 1.21104675D+01, 1.23945528D+01, 1.27220785D+01, 1.30322890D+01, YbCl - C 1.34039514D+01, 1.37457913D+01, 1.43469985D+01, 1.47147930D+01, YbCl - D 1.50477076D+01, 1.54027876D+01, 1.56873343D+01, 1.60718635D+01, YbCl - E 1.64423451D+01, 1.66695547D+01, 1.67604273D+01, 1.68178383D+01, YbCl - F 3*0.0D+00/ YbCl - DATA TK_AuCl/ 40422 - 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020174977627, AuCl - 2 1.051549917630, 1.132275165392, 1.227974956396, 1.336375070146, AuCl - 3 1.411599883900, 1.488400050055, 1.636674960915, 1.788674933339, AuCl - 4 1.941375087568, 2.058575125634, 2.174525077374, 2.349525284211, AuCl - 5 2.539600026895, 2.671499823577, 2.809750362625, 3.085424982166, AuCl - 6 3.188349849403, 3.296749786015, 3.447775171726, 3.574374907410, AuCl - 7 3.698750028578, 3.816449885257, 3.892799997093, 3.979074707510, AuCl - 8 4.054300154540, 4.129775079404, 4.202925272312, 4.263149941839, AuCl - 9 4.306999966346, 4.352399995506, 4.401074849172, 4.454774962205, AuCl - A 4.521050282146, 4.564724636179, 4.606524874311, 4.690549709204, AuCl - B 4.765750214123, 4.833050384545, 5.003549803226, 5.114099922513, AuCl - C 5.232099980387, 5.354349641725, 5.476150196070, 5.633824976209, AuCl - D 5.806125120489, 5.922824726743, 5.969975261950, 6.000000000000, AuCl - E 7*0.0D+00/ AuCl - DATA K_AuCl/ 40422 - 1 -3.11331405D-05, 5.60813730D-02, 1.38889410D-01, 3.50205155D-01, AuCl - 2 8.66258768D-01, 2.04921736D+00, 3.22081658D+00, 4.30456865D+00, AuCl - 3 4.93413884D+00, 5.49221050D+00, 6.37681840D+00, 7.08530397D+00, AuCl - 4 7.65352079D+00, 8.01730953D+00, 8.32793955D+00, 8.71947121D+00, AuCl - 5 9.05992682D+00, 9.25743440D+00, 9.43946489D+00, 9.74415188D+00, AuCl - 6 9.84118418D+00, 9.93575413D+00, 1.00617997D+01, 1.01728784D+01, AuCl - 7 1.02921836D+01, 1.04079239D+01, 1.04795733D+01, 1.05574257D+01, AuCl - 8 1.06292075D+01, 1.07179986D+01, 1.08391782D+01, 1.09839745D+01, AuCl - 9 1.11260639D+01, 1.13114472D+01, 1.15513672D+01, 1.18516918D+01, AuCl - A 1.22438687D+01, 1.25009700D+01, 1.27398945D+01, 1.31897600D+01, AuCl - B 1.35541771D+01, 1.38505565D+01, 1.44927821D+01, 1.48419925D+01, AuCl - C 1.51705355D+01, 1.54735682D+01, 1.57465803D+01, 1.60682414D+01, AuCl - D 1.63905256D+01, 1.65965013D+01, 1.66775536D+01, 1.67286069D+01, AuCl - E 7*0.0D+00/ AuCl - DATA TK_HgCl/ 40422 - 1 1.000000000000, 1.003050057242, 1.007475190767, 1.019049959896, HgCl - 2 1.048650146070, 1.124875006903, 1.214350129256, 1.317025104705, HgCl - 3 1.389599846646, 1.464050131140, 1.608975106709, 1.751050020869, HgCl - 4 1.894074958012, 2.037875326640, 2.180300256222, 2.471625003108, HgCl - 5 2.632049779059, 2.801149999423, 2.994874916148, 3.184125239025, HgCl - 6 3.326325097358, 3.438524834095, 3.544274912302, 3.778799947156, HgCl - 7 3.870149923993, 3.958700268630, 4.032900215547, 4.102724927099, HgCl - 8 4.146325230530, 4.189999584387, 4.231449848893, 4.295799931007, HgCl - 9 4.338324792360, 4.378724848863, 4.462674665179, 4.533175162015, HgCl - A 4.606199801637, 4.682374904746, 4.757349727292, 4.952325297123, HgCl - B 5.082975384926, 5.219225109936, 5.346125085097, 5.475750264166, HgCl - C 5.680600210104, 5.838549837455, 5.938824775459, 6.000000000000, HgCl - D 11*0.0D+00/ HgCl - DATA K_HgCl/ 40422 - 1 6.04350032D-06, 4.97149610D-02, 1.21267520D-01, 3.05338207D-01, HgCl - 2 7.56391102D-01, 1.79881049D+00, 2.83366606D+00, 3.81654195D+00, HgCl - 3 4.40367423D+00, 4.92960466D+00, 5.77552556D+00, 6.43110993D+00, HgCl - 4 6.96477292D+00, 7.40492853D+00, 7.76475938D+00, 8.31862376D+00, HgCl - 5 8.54915061D+00, 8.75625197D+00, 8.96051227D+00, 9.13071043D+00, HgCl - 6 9.23995924D+00, 9.31422774D+00, 9.37437009D+00, 9.48518564D+00, HgCl - 7 9.52746505D+00, 9.57294167D+00, 9.62341304D+00, 9.70536254D+00, HgCl - 8 9.79299996D+00, 9.92251537D+00, 1.00882684D+01, 1.04216369D+01, HgCl - 9 1.06845635D+01, 1.09589429D+01, 1.15711737D+01, 1.20840791D+01, HgCl - A 1.25805545D+01, 1.30485049D+01, 1.34591694D+01, 1.43314794D+01, HgCl - B 1.47950431D+01, 1.52051898D+01, 1.55372405D+01, 1.58395467D+01, HgCl - C 1.62635775D+01, 1.65596205D+01, 1.67378340D+01, 1.68436642D+01, HgCl - D 11*0.0D+00/ HgCl - DATA TK_TlCl/ 40422 - 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019699969907, TlCl - 2 1.050325121963, 1.129150097657, 1.222274823357, 1.328274888481, TlCl - 3 1.402525144862, 1.478649979448, 1.550050173658, 1.625200011948, TlCl - 4 1.769224955739, 1.919000047214, 2.060650313970, 2.204000093213, TlCl - 5 2.440349657970, 2.603199839973, 2.728899732945, 2.847324862976, TlCl - 6 3.056450055712, 3.241500090262, 3.472999943461, 3.593374924933, TlCl - 7 3.697350216742, 3.769800421945, 3.845775139575, 3.915599865716, TlCl - 8 4.009100043067, 4.047949745228, 4.085299996185, 4.135650126525, TlCl - 9 4.187200060209, 4.238824982058, 4.301274991375, 4.345800138982, TlCl - A 4.389600269175, 4.457000359729, 4.515800210038, 4.570724840512, TlCl - B 4.627749646439, 4.704724974092, 4.782425238239, 4.967949839382, TlCl - C 5.172599691865, 5.298674905132, 5.423674911224, 5.636100044264, TlCl - D 5.801524934001, 5.925825048768, 5.970925108565, 6.000000000000, TlCl - E 7*0.0D+00/ TlCl - DATA K_TlCl/ 40422 - 1 -3.86779477D-05, 5.59546573D-02, 1.37702208D-01, 3.46831682D-01, TlCl - 2 8.58356224D-01, 2.03430357D+00, 3.19970739D+00, 4.28756627D+00, TlCl - 3 4.92697905D+00, 5.49649850D+00, 5.96389736D+00, 6.39697881D+00, TlCl - 4 7.09125911D+00, 7.66808130D+00, 8.11075176D+00, 8.47767117D+00, TlCl - 5 8.94364983D+00, 9.19157265D+00, 9.35556650D+00, 9.49389702D+00, TlCl - 6 9.70705330D+00, 9.86717374D+00, 1.00463614D+01, 1.01400433D+01, TlCl - 7 1.02213746D+01, 1.02767290D+01, 1.03349729D+01, 1.03958979D+01, TlCl - 8 1.05152474D+01, 1.05864801D+01, 1.06692855D+01, 1.08024704D+01, TlCl - 9 1.09620207D+01, 1.11448466D+01, 1.14040542D+01, 1.16209299D+01, TlCl - A 1.18611458D+01, 1.22681017D+01, 1.26360032D+01, 1.29726038D+01, TlCl - B 1.33052622D+01, 1.37204895D+01, 1.40991877D+01, 1.48576897D+01, TlCl - C 1.55107944D+01, 1.58452652D+01, 1.61403236D+01, 1.65827568D+01, TlCl - D 1.68924388D+01, 1.71117079D+01, 1.71890930D+01, 1.72384582D+01, TlCl - E 7*0.0D+00/ TlCl - DATA TK_PbCl/ 40422 - 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019624968752, PbCl - 2 1.050125155323, 1.128625082798, 1.221374814150, 1.327099861100, PbCl - 3 1.399825090059, 1.473924873667, 1.618049852210, 1.764724863952, PbCl - 4 1.912774925376, 2.027350129580, 2.135550143604, 2.345900104382, PbCl - 5 2.576250088214, 2.721899960826, 2.857675054506, 3.027950087532, PbCl - 6 3.172174721734, 3.319299810247, 3.420500008308, 3.511599962509, PbCl - 7 3.588774896679, 3.655874911074, 3.737775128123, 3.816699936669, PbCl - 8 3.919975095754, 4.015775214233, 4.092774784066, 4.189524665306, PbCl - 9 4.300650098703, 4.342124805538, 4.385650112444, 4.444999683879, PbCl - A 4.512249851392, 4.569299803943, 4.627449600248, 4.702050248568, PbCl - B 4.776850001438, 4.953650153243, 5.077850278867, 5.210025053034, PbCl - C 5.340425071719, 5.474125197423, 5.681125119891, 5.843900028555, PbCl - D 5.940624713126, 6.000000000000, 9*0.0D+00/ PbCl - DATA K_PbCl/ 40422 - 1 -2.91951417D-05, 4.94915984D-02, 1.21405568D-01, 3.05664722D-01, PbCl - 2 7.56732919D-01, 1.79570509D+00, 2.82899381D+00, 3.79908811D+00, PbCl - 3 4.36212783D+00, 4.86389205D+00, 5.67302424D+00, 6.32463040D+00, PbCl - 4 6.85529369D+00, 7.19914793D+00, 7.47990388D+00, 7.92417766D+00, PbCl - 5 8.29321516D+00, 8.48411676D+00, 8.64194084D+00, 8.81792264D+00, PbCl - 6 8.95052745D+00, 9.07581148D+00, 9.16405229D+00, 9.25267894D+00, PbCl - 7 9.33814661D+00, 9.42019833D+00, 9.52720780D+00, 9.63351178D+00, PbCl - 8 9.77504483D+00, 9.91917481D+00, 1.00616899D+01, 1.03003898D+01, PbCl - 9 1.06943332D+01, 1.08859602D+01, 1.11142634D+01, 1.14582597D+01, PbCl - A 1.18639865D+01, 1.21992003D+01, 1.25209229D+01, 1.28981843D+01, PbCl - B 1.32366380D+01, 1.39022893D+01, 1.42835531D+01, 1.46340957D+01, PbCl - C 1.49393054D+01, 1.52219387D+01, 1.56179394D+01, 1.59055337D+01, PbCl - D 1.60696191D+01, 1.61683963D+01, 9*0.0D+00/ PbCl - DATA TK_AlSe/ 40422 - 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021274997114, AlSe - 2 1.054399803243, 1.139599866343, 1.238375029123, 1.350424925369, AlSe - 3 1.444500166942, 1.538024902299, 1.638824843409, 1.735575150726, AlSe - 4 1.816200097227, 1.897350027780, 2.049750143010, 2.301175002044, AlSe - 5 2.506974776183, 2.688049911472, 2.912850314847, 3.060775303446, AlSe - 6 3.230399616953, 3.513149949118, 3.687350029510, 3.773024936438, AlSe - 7 3.858599896135, 3.943324988585, 4.022100124453, 4.073100130266, AlSe - 8 4.124025149584, 4.256324909032, 4.340125115746, 4.430350249025, AlSe - 9 4.501624735145, 4.575574917064, 4.662275326741, 4.750074989977, AlSe - A 4.928374959910, 5.049650128175, 5.185100393774, 5.318599925729, AlSe - B 5.454475019374, 5.670050063572, 5.837399637468, 5.938099895341, AlSe - C 6.000000000000, 14*0.0D+00/ AlSe - DATA K_AlSe/ 40422 - 1 -1.40846548D-05, 5.55449154D-02, 1.39404816D-01, 3.51496593D-01, AlSe - 2 8.68650009D-01, 2.04712339D+00, 3.18146564D+00, 4.22821383D+00, AlSe - 3 4.95233396D+00, 5.56344671D+00, 6.12866114D+00, 6.60224318D+00, AlSe - 4 6.95712700D+00, 7.28454488D+00, 7.83127695D+00, 8.56423397D+00, AlSe - 5 9.02377992D+00, 9.33943003D+00, 9.64756581D+00, 9.81984559D+00, AlSe - 6 1.00006662D+01, 1.02702226D+01, 1.04177123D+01, 1.04852226D+01, AlSe - 7 1.05527170D+01, 1.06320122D+01, 1.07402878D+01, 1.08410391D+01, AlSe - 8 1.09712213D+01, 1.14461323D+01, 1.18327472D+01, 1.22886711D+01, AlSe - 9 1.26499594D+01, 1.30075643D+01, 1.33939954D+01, 1.37467800D+01, AlSe - A 1.43567053D+01, 1.47061008D+01, 1.50497345D+01, 1.53521014D+01, AlSe - B 1.56324194D+01, 1.60375104D+01, 1.63292820D+01, 1.64982878D+01, AlSe - C 1.66002822D+01, 14*0.0D+00/ AlSe - DATA TK_SiSe/ 40422 - 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020874990028, SiSe - 2 1.053349778886, 1.136200031515, 1.242049797725, 1.363649997730, SiSe - 3 1.443650145088, 1.526550134962, 1.610375146883, 1.695525197316, SiSe - 4 1.818125149739, 1.925550092438, 2.045175054659, 2.146200243897, SiSe - 5 2.445224723334, 2.583125344922, 2.719150099571, 2.869824920612, SiSe - 6 3.024674680264, 3.164999948763, 3.352999881956, 3.481999978680, SiSe - 7 3.603724758046, 3.708200327348, 3.817600084540, 3.897175082922, SiSe - 8 3.938699817618, 3.982250011650, 4.047899734379, 4.136574966838, SiSe - 9 4.197075144527, 4.259950204444, 4.313424838475, 4.371875279851, SiSe - A 4.432349906493, 4.508449904769, 4.587399638640, 4.678700027382, SiSe - B 4.770450369386, 4.965550051773, 5.082100380155, 5.210424979790, SiSe - C 5.336824743139, 5.467574764715, 5.678424966550, 5.840800001636, SiSe - D 5.939524659710, 6.000000000000, 9*0.0D+00/ SiSe - DATA K_SiSe/ 40422 - 1 9.68226827D-05, 5.73734017D-02, 1.43419475D-01, 3.61235686D-01, SiSe - 2 8.92568823D-01, 2.09664291D+00, 3.36818678D+00, 4.54185878D+00, SiSe - 3 5.18645229D+00, 5.77281770D+00, 6.29874656D+00, 6.77766926D+00, SiSe - 4 7.38908332D+00, 7.86399514D+00, 8.33867473D+00, 8.70084319D+00, SiSe - 5 9.58274833D+00, 9.89850026D+00, 1.01603070D+01, 1.04036879D+01, SiSe - 6 1.06176525D+01, 1.07909079D+01, 1.10029835D+01, 1.11401608D+01, SiSe - 7 1.12660679D+01, 1.13699924D+01, 1.14668026D+01, 1.15217449D+01, SiSe - 8 1.15440856D+01, 1.15642524D+01, 1.15970955D+01, 1.16869287D+01, SiSe - 9 1.18112312D+01, 1.20076613D+01, 1.22226331D+01, 1.24929713D+01, SiSe - A 1.27926670D+01, 1.31727162D+01, 1.35493122D+01, 1.39492389D+01, SiSe - B 1.43102475D+01, 1.49587308D+01, 1.52847075D+01, 1.56039685D+01, SiSe - C 1.58870949D+01, 1.61552041D+01, 1.65499914D+01, 1.68324828D+01, SiSe - D 1.69979448D+01, 1.70974827D+01, 9*0.0D+00/ SiSe - DATA TK_GeSe/ 40422 - 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019874972602, GeSe - 2 1.050775046902, 1.130200125555, 1.225349906637, 1.333024998419, GeSe - 3 1.404600187987, 1.477199942995, 1.617724845900, 1.770799994915, GeSe - 4 1.913749942866, 2.250774875390, 2.369649944674, 2.498525229911, GeSe - 5 2.697300194340, 2.941149830304, 3.128649826805, 3.327650339317, GeSe - 6 3.550775068830, 3.659025007658, 3.771725158791, 3.850825230429, GeSe - 7 3.932574891778, 4.007224739825, 4.079500016298, 4.119399971758, GeSe - 8 4.164000128393, 4.208450300978, 4.253624824242, 4.344775224440, GeSe - 9 4.417274592967, 4.497075332077, 4.579599994372, 4.671799780485, GeSe - A 4.765000338797, 4.949399911499, 5.069524773132, 5.203175248972, GeSe - B 5.329200059017, 5.459700102656, 5.673224810390, 5.842274753980, GeSe - C 5.939899597702, 6.000000000000, 13*0.0D+00/ GeSe - DATA K_GeSe/ 40422 - 1 2.39417172D-05, 5.62148968D-02, 1.38478229D-01, 3.48371403D-01, GeSe - 2 8.61892873D-01, 2.03985716D+00, 3.22070798D+00, 4.31287288D+00, GeSe - 3 4.92279530D+00, 5.46349728D+00, 6.33031459D+00, 7.06996316D+00, GeSe - 4 7.62264504D+00, 8.59465856D+00, 8.87438604D+00, 9.16267942D+00, GeSe - 5 9.58864193D+00, 1.00748930D+01, 1.04096826D+01, 1.07212767D+01, GeSe - 6 1.10234250D+01, 1.11557698D+01, 1.12823537D+01, 1.13619979D+01, GeSe - 7 1.14363362D+01, 1.15055911D+01, 1.15971139D+01, 1.16709402D+01, GeSe - 8 1.17817676D+01, 1.19252831D+01, 1.21035790D+01, 1.25398536D+01, GeSe - 9 1.29261398D+01, 1.33539304D+01, 1.37738729D+01, 1.42024712D+01, GeSe - A 1.45902848D+01, 1.52396511D+01, 1.55948079D+01, 1.59422240D+01, GeSe - B 1.62342144D+01, 1.65090594D+01, 1.69161846D+01, 1.72133037D+01, GeSe - C 1.73780105D+01, 1.74774884D+01, 13*0.0D+00/ GeSe - DATA TK_KBr/ 40422 - 1 1.000000000000, 1.003050057242, 1.007450189924, 1.018949958356, KBr - 2 1.048400140496, 1.124199992612, 1.213700122697, 1.316200089640, KBr - 3 1.386200018644, 1.457799983244, 1.597624838045, 1.741549816927, KBr - 4 1.885000236908, 2.014725279993, 2.149649679248, 2.291774656722, KBr - 5 2.432424890981, 2.589425033107, 2.735349713752, 2.926149999942, KBr - 6 3.103949706684, 3.233474900831, 3.373900186531, 3.484949665749, KBr - 7 3.566324852181, 3.650399709400, 3.710974878239, 3.769000245955, KBr - 8 3.818174988809, 3.858324941640, 3.895250420714, 3.986825057342, KBr - 9 4.029249860577, 4.073075134708, 4.120950074701, 4.163575198572, KBr - A 4.252174626765, 4.288475204050, 4.326250070237, 4.369599942939, KBr - B 4.422824722410, 4.471774973273, 4.541074785609, 4.614124925421, KBr - C 4.679425182829, 4.742750257353, 4.888650054543, 4.993450133225, KBr - D 5.099425249404, 5.220150251395, 5.345325217737, 5.559350277538, KBr - E 5.749775028477, 5.902175098042, 5.961874723918, 6.000000000000, KBr - F 3*0.0D+00/ KBr - DATA K_KBr/ 40422 - 1 1.41897278D-05, 5.36674121D-02, 1.30458655D-01, 3.27836915D-01, KBr - 2 8.12137905D-01, 1.93045137D+00, 3.04581636D+00, 4.10083838D+00, KBr - 3 4.70984579D+00, 5.25523258D+00, 6.13744726D+00, 6.85130566D+00, KBr - 4 7.41744836D+00, 7.83253471D+00, 8.18561355D+00, 8.48699275D+00, KBr - 5 8.72823118D+00, 8.94546574D+00, 9.10975362D+00, 9.28438617D+00, KBr - 6 9.41849130D+00, 9.50476933D+00, 9.58958105D+00, 9.64989712D+00, KBr - 7 9.69188802D+00, 9.73993691D+00, 9.78710777D+00, 9.85555464D+00, KBr - 8 9.94267296D+00, 1.00386289D+01, 1.01467128D+01, 1.04751399D+01, KBr - 9 1.06423087D+01, 1.08174239D+01, 1.10090209D+01, 1.11808351D+01, KBr - A 1.15606943D+01, 1.17349177D+01, 1.19317022D+01, 1.21757551D+01, KBr - B 1.24933195D+01, 1.27908673D+01, 1.32022689D+01, 1.36088285D+01, KBr - C 1.39438772D+01, 1.42434804D+01, 1.48509989D+01, 1.52299387D+01, KBr - D 1.55754377D+01, 1.59315164D+01, 1.62656048D+01, 1.67701518D+01, KBr - E 1.71649982D+01, 1.74545177D+01, 1.75629915D+01, 1.76310382D+01, KBr - F 3*0.0D+00/ KBr - DATA TK_SiTe/ 40422 - 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020499983385, SiTe - 2 1.052424771679, 1.133850204757, 1.237900110214, 1.356975079256, SiTe - 3 1.435424945991, 1.511674959826, 1.602374950974, 1.686299956600, SiTe - 4 1.806324875451, 1.911199874025, 2.027850101630, 2.127124622907, SiTe - 5 2.384575133240, 2.540724838295, 2.688024915664, 2.985374733277, SiTe - 6 3.202375328646, 3.336249834484, 3.475950224833, 3.632174756330, SiTe - 7 3.760900070646, 3.847849921456, 3.930225282960, 4.007899782236, SiTe - 8 4.085549953675, 4.124325099004, 4.165024959142, 4.207625438864, SiTe - 9 4.246825298984, 4.328950097644, 4.405474830250, 4.488375048053, SiTe - A 4.569049845872, 4.658325126501, 4.749850027061, 4.934275273539, SiTe - B 5.055225275746, 5.187749968236, 5.315649710809, 5.448150124743, SiTe - C 5.666274737077, 5.837999724230, 5.938224874671, 6.000000000000, SiTe - D 11*0.0D+00/ SiTe - DATA K_SiTe/ 40422 - 1 2.40415347D-05, 5.41815269D-02, 1.35150774D-01, 3.40741385D-01, SiTe - 2 8.43147781D-01, 1.98421111D+00, 3.19438367D+00, 4.31286248D+00, SiTe - 3 4.93077230D+00, 5.46158494D+00, 6.02205454D+00, 6.48574489D+00, SiTe - 4 7.07614674D+00, 7.53557372D+00, 7.99607874D+00, 8.35101164D+00, SiTe - 5 9.12217842D+00, 9.48863586D+00, 9.77171891D+00, 1.01980230D+01, SiTe - 6 1.04281126D+01, 1.05559540D+01, 1.06908126D+01, 1.08514426D+01, SiTe - 7 1.09902507D+01, 1.10828575D+01, 1.11670783D+01, 1.12487917D+01, SiTe - 8 1.13558853D+01, 1.14318224D+01, 1.15355190D+01, 1.16739276D+01, SiTe - 9 1.18276869D+01, 1.22132117D+01, 1.26122578D+01, 1.30454241D+01, SiTe - A 1.34434052D+01, 1.38452011D+01, 1.42137110D+01, 1.48404369D+01, SiTe - B 1.51851659D+01, 1.55184828D+01, 1.58068604D+01, 1.60798948D+01, SiTe - C 1.64894414D+01, 1.67883081D+01, 1.69561958D+01, 1.70578249D+01, SiTe - D 11*0.0D+00/ SiTe - DATA TK_GeTe/ 40422 - 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019899972987, GeTe - 2 1.050825038562, 1.130375128914, 1.225474908723, 1.333100000379, GeTe - 3 1.405100179619, 1.478624978801, 1.622899945125, 1.776925135160, GeTe - 4 1.916774993157, 2.117250236711, 2.274849648945, 2.373525246549, GeTe - 5 2.474800325855, 2.612625179242, 2.729824585961, 2.949074963597, GeTe - 6 3.117000189395, 3.290699853796, 3.403974915097, 3.522075116115, GeTe - 7 3.656199978114, 3.767049990771, 3.847324878045, 3.924125003956, GeTe - 8 3.998175306494, 4.070274770239, 4.110249711926, 4.151374909522, GeTe - 9 4.194924715312, 4.234274780725, 4.317975041285, 4.397575016242, GeTe - A 4.482875025785, 4.565924780383, 4.658025173449, 4.752424604917, GeTe - B 4.942225056980, 5.060450352736, 5.195649841565, 5.323175120815, GeTe - C 5.455450023231, 5.670774942459, 5.841674854721, 5.939624643175, GeTe - D 6.000000000000, 10*0.0D+00/ GeTe - DATA K_GeTe/ 40422 - 1 -1.03150888D-04, 5.58199264D-02, 1.37691385D-01, 3.47013376D-01, GeTe - 2 8.58476575D-01, 2.03250632D+00, 3.20697702D+00, 4.29357698D+00, GeTe - 3 4.90416280D+00, 5.44852691D+00, 6.33004580D+00, 7.06488382D+00, GeTe - 4 7.59926636D+00, 8.20868413D+00, 8.59884617D+00, 8.82002606D+00, GeTe - 5 9.03724222D+00, 9.32334589D+00, 9.55864033D+00, 9.96736023D+00, GeTe - 6 1.02396658D+01, 1.04842617D+01, 1.06304805D+01, 1.07778252D+01, GeTe - 7 1.09416971D+01, 1.10710616D+01, 1.11567010D+01, 1.12304705D+01, GeTe - 8 1.13009141D+01, 1.13915122D+01, 1.14647676D+01, 1.15657500D+01, GeTe - 9 1.17048994D+01, 1.18583918D+01, 1.22527588D+01, 1.26733647D+01, GeTe - A 1.31280034D+01, 1.35479325D+01, 1.39744372D+01, 1.43667432D+01, GeTe - B 1.50339605D+01, 1.53829730D+01, 1.57343837D+01, 1.60296637D+01, GeTe - C 1.63079146D+01, 1.67178655D+01, 1.70177876D+01, 1.71828162D+01, GeTe - D 1.72826290D+01, 10*0.0D+00/ GeTe - DATA TK_KI/ 40422 - 1 1.000000000000, 1.003050057242, 1.007425189082, 1.018924957970, KI - 2 1.048350139381, 1.124099990495, 1.213500120679, 1.315975085532, KI - 3 1.386724930253, 1.459200010592, 1.599199873370, 1.742524839848, KI - 4 1.886250016426, 2.026499942113, 2.178575003997, 2.329025086316, KI - 5 2.490649919634, 2.644025258840, 2.806400067149, 2.954100079178, KI - 6 3.111574991106, 3.316249841133, 3.402600148362, 3.488624986011, KI - 7 3.570624822112, 3.651900038034, 3.712724680983, 3.768825207457, KI - 8 3.817075013788, 3.857750036787, 3.896125267172, 3.970425198257, KI - 9 4.005799970586, 4.042449535315, 4.081900329247, 4.116625110997, KI - A 4.191424879068, 4.223500053362, 4.257174762512, 4.308625116931, KI - B 4.354574628038, 4.400424704961, 4.462549638286, 4.530249785106, KI - C 4.607725053621, 4.687075084087, 4.843574962993, 4.951700166000, KI - D 5.064549656339, 5.189624652925, 5.321450010307, 5.532750220269, KI - E 5.722849910176, 5.893000032011, 5.958125361163, 6.000000000000, KI - F 3*0.0D+00/ KI - DATA K_KI/ 40422 - 1 1.33741914D-05, 5.33825563D-02, 1.29335524D-01, 3.25681616D-01, KI - 2 8.07064002D-01, 1.91900002D+00, 3.02777939D+00, 4.07776531D+00, KI - 3 4.69018024D+00, 5.23867858D+00, 6.11551631D+00, 6.82061748D+00, KI - 4 7.38114533D+00, 7.81821347D+00, 8.19509603D+00, 8.48981012D+00, KI - 5 8.74020166D+00, 8.93017478D+00, 9.09390497D+00, 9.21771171D+00, KI - 6 9.32920698D+00, 9.44797410D+00, 9.49017529D+00, 9.52855688D+00, KI - 7 9.56422525D+00, 9.60543625D+00, 9.64983697D+00, 9.71372071D+00, KI - 8 9.79687430D+00, 9.89221643D+00, 1.00035005D+01, 1.02646948D+01, KI - 9 1.04020945D+01, 1.05488745D+01, 1.07103089D+01, 1.08558218D+01, KI - A 1.11909139D+01, 1.13494589D+01, 1.15280646D+01, 1.18234424D+01, KI - B 1.21028464D+01, 1.23861646D+01, 1.27624343D+01, 1.31492929D+01, KI - C 1.35547097D+01, 1.39286895D+01, 1.45622526D+01, 1.49378721D+01, KI - D 1.52904311D+01, 1.56444857D+01, 1.59836424D+01, 1.64682682D+01, KI - E 1.68558573D+01, 1.71743463D+01, 1.72908030D+01, 1.73643596D+01, KI - F 3*0.0D+00/ KI -C -C Length of idividual temperature grids -C - DATA MTQ/ 46, 29, 26, 34, 37, 31, 37, 29, 30, 30, 33, 35, 31, 32, - * 28, 26, 30, 30, 27, 29, 30, 29, 47, 34, 27, 34, 38, 25, 30, 29, - * 29, 31, 36, 32, 29, 33, 34, 32, 33, 29, 30, 30, 31, 32, 30, 37, - * 28, 31, 30, 31, 30, 29, 31, 31, 37, 32, 31, 32, 29, 29, 39, 29, - * 31, 30, 30, 32, 29, 29, 29, 35, 35, 33, 30, 32, 33, 28, 34, 30, - * 28, 36, 34, 33, 31, 31, 27, 30, 31, 30, 32, 33, 31, 34, 31, 34, - * 33, 28, 31, 35, 29, 34, 31, 35, 29, 28, 29, 35, 29, 29, 27, 27, - * 30, 31, 32, 31, 27, 29, 28, 38, 29, 29, 25, 30, 30, 26, 28, 29, - * 34, 25, 35, 26, 25, 32, 31, 27, 28, 31, 31, 34, 33, 32, 32, 29, - * 32, 30, 33, 29, 25, 25, 27, 28, 26, 27, 31, 35, 28, 31, 28, 33, - * 28, 32, 26, 25, 32, 32, 32, 28, 33, 28, 25, 30, 31, 26, 27, 30, - * 33, 29, 33, 30, 29, 27, 32, 29, 29, 25, 37, 30, 36, 26, 28, 31, - * 31, 28, 27, 24, 31, 29, 28, 25, 29, 25, 29, 32, 34, 26, 31, 22, - * 30, 32, 28, 27, 33, 29, 32, 31, 23, 33, 28, 29, 29, 32, 30, 30, - * 29, 27, 30, 28, 30, 31, 27, 29, 33, 30, 27, 28, 30, 23, 31, 30, - * 29, 29, 26, 28, 31, 30, 32, 27, 31, 29, 36, 31, 32, 24, 28, 30, - * 29, 25, 25, 29, 31, 28, 25, 32, 27, 31, 31, 22, 23, 29, 27, 31, - * 30, 24, 25, 31, 28, 29, 31, 26, 30, 28, 27, 31, 26, 28, 26, 32, - * 28, 25, 27, 30, 27/ - DATA MTK/ 46, 52, 47, 52, 52, 52, 50, 56, 52, 50, 51, 52, 50, 56, - * 54, 50, 46, 52, 50, 49, 57, 50, 42, 59, 46, 51, 55, 53, 50, 49, - * 45, 45, 51, 52, 49, 49, 50, 49, 50, 56, 51, 55, 51, 50, 50, 47, - * 54, 51, 51, 54, 51, 49, 47, 46, 52, 52, 54, 50, 49, 49, 46, 56, - * 52, 55, 49, 52, 48, 49, 49, 50, 48, 55, 54, 49, 48, 48, 51, 49, - * 49, 49, 48, 50, 51, 49, 43, 49, 51, 47, 48, 53, 50, 47, 49, 47, - * 51, 49, 49, 51, 50, 46, 47, 50, 48, 44, 48, 46, 51, 46, 50, 45, - * 44, 45, 49, 54, 47, 43, 48, 53, 49, 51, 47, 48, 49, 50, 48, 48, - * 48, 50, 55, 48, 55, 51, 49, 50, 56, 57, 54, 49, 48, 50, 52, 55, - * 58, 50, 50, 48, 53, 54, 52, 51, 49, 51, 51, 51, 48, 52, 56, 54, - * 51, 51, 51, 54, 52, 53, 49, 51, 54, 46, 48, 54, 48, 46, 53, 51, - * 51, 49, 51, 47, 47, 50, 48, 50, 46, 44, 58, 51, 49, 56, 54, 53, - * 54, 49, 50, 52, 54, 50, 55, 47, 52, 51, 54, 53, 50, 48, 49, 54, - * 55, 51, 52, 52, 52, 55, 46, 53, 55, 54, 48, 53, 53, 54, 52, 53, - * 56, 51, 48, 50, 50, 49, 47, 49, 50, 47, 51, 47, 45, 49, 49, 49, - * 48, 49, 51, 51, 52, 48, 51, 47, 51, 43, 56, 46, 48, 54, 53, 52, - * 51, 51, 56, 53, 51, 52, 47, 50, 50, 55, 50, 50, 48, 56, 57, 54, - * 53, 50, 48, 51, 51, 49, 54, 56, 52, 56, 52, 48, 52, 50, 45, 50, - * 46, 56, 48, 49, 56/ -C - DATA FIRST/.TRUE./ -C -C Compute 2nd derivatives for spline interpolation -C - IF(FIRST) THEN - DO 1 I=1,MSPEC - CALL SPL_INIT(TQ(1,I),Q(1,I),Q2(1,I),U,MTQ(I)) - CALL SPL_INIT(TK(1,I),K(1,I),K2(1,I),U,MTK(I)) - 1 CONTINUE - FIRST=.FALSE. - ENDIF -C -C Fits are made in log10 of temperatures -C - TLOG=LOG10(TEMP) -C -C Find species name -C - DO 4 II=1,MSPEC - ISPEC=II - IF(SPLIST(II).EQ.SPNAME) THEN -C -C The species is in Barklem's list. -C Find the braketing temperatures for the partition functions. -C - KHI=MTQ(ISPEC) - KLO=1 - 2 CONTINUE - I=(KLO+KHI)/2 - A=TQ(I,ISPEC) - IF(A.GT.TLOG) THEN - KHI=I - ELSE IF(A.LE.TLOG) THEN - KLO=I - END IF - IF(KHI-KLO.GT.1) GO TO 2 -C -C Do the interpolation of the partition functions -C - Q_spln=SPL_INTERP(KLO,KHI,TQ(1,ISPEC),Q(1,ISPEC),Q2(1,ISPEC), - * MTQ(ISPEC),TLOG) -C Find the braketing temperatures for the partition functions. -C - KHI=MTK(ISPEC) - KLO=1 - 3 CONTINUE - I=(KLO+KHI)/2 - A=TK(I,ISPEC) - IF(A.GT.TLOG) THEN - KHI=I - ELSE IF(A.LE.TLOG) THEN - KLO=I - END IF - IF(KHI-KLO.GT.1) GO TO 3 -C -C Do the interpolation of the equilibrium constants -C - K_spln=SPL_INTERP(KLO,KHI,TK(1,ISPEC),K(1,ISPEC),K2(1,ISPEC), - * MTK(ISPEC),TLOG) -C -C The "+1" converts from pascals (N/m^2 as in Barklem tables) to -C dynes/cm^2 as required by the EOS. -C - K_spln=K_spln+1.D0 - BARKLEM=.TRUE. - RETURN - ENDIF - 4 CONTINUE -C -C Species was not found -C - BARKLEM=.FALSE. - RETURN -C -C End of computer-generated subroutine KP_Q_SPLN - END - - -C========================================================================= -C========================================================================= -C -C NEGION: Returns partition function and ionization equilibrium for -C a given negative ion and temperature. -C -C Inputs: -C ANUM [integer] atomic number. -C TEMP [real] temperature (in K) -C PARTN [real] partition function of neutral atom -C -C (3/2) Eaffin -C 1 P(A)*P(e) (2*Pi*m*kT) 2*U(A) - ---- -C -- = --------- = kT * ----------- * ------ * e kT -C IT P(A-) h^3 U(A-) -C -C U(A) is passed in as PARTN -C -C (3/2) -C Const = k*(2*Pi*m_e*k/h^2) -C -C History: -C 10-dec-2007: First version written by N. Piskunov including 7 ions. -C Partition functions tabulated by P. Barklem, resampled -C for optimal spline interpolation and converted to Fortran -C DATA statements by J. Valenti -C -C 15-dec-2007: Second version includes the same 7 negative ions tabulated -C vs alog10(T) on adaptive grid similar to molecular species. -C -C 4-apr-2022: Subroutine data modified and the subroutine text generated -C by IDL program qk_spl_nodes_f77.pro with errthr=0.000100 -C -C Outputs: -C Q_spln [real*8] partition functions at temperature T, -C interpolated from Paul Barklem's tables; -C IT [real*8] computed according to the formula above. -C -C To obtain partition functions,Q: -C -C D2 = SPL_INIT(TQ_,Q_) -C Q(T) = SPL_INTERP(TQ_,Q_,D2,TLOG) -C -C Note that NEGION returns log10(Q) -C -C Reference: -C Paul Barklem, Remo Collet, 2016, A&A 588, 96. -C - SUBROUTINE NEGION(ANUM,TEMP,PARTN,IT,Q_atom,POTION,BARKLEM) -C - IMPLICIT NONE - INTEGER ANUM - REAL TEMP,POTION - REAL*8 PARTN,IT,Q_atom - LOGICAL BARKLEM -C -C Local variables -C - LOGICAL FIRST - INTEGER MSPEC,NTQ,KLO,KHI,I,II,ISPEC - PARAMETER(MSPEC=7, NTQ=21) - INTEGER MTQ(MSPEC) - REAL*8 TLOG,A,U(21),SPL_INTERP,Const,TkeV,kBoleV - PARAMETER(Const=0.3333984D0,kBoleV=8.6173175D-5) -C - REAL*8 TQ(NTQ,MSPEC),Q(NTQ+1,MSPEC),Q2(NTQ,MSPEC) - REAL*8 TQ_Hm (NTQ ),TQ_Cm (NTQ ),TQ_Om (NTQ ), - * TQ_Fm (NTQ ),TQ_Sim (NTQ ),TQ_Sm (NTQ ),TQ_Clm (NTQ ) - REAL*8 Q_Hm (NTQ+1), Q_Cm (NTQ+1), Q_Om (NTQ+1), - * Q_Fm (NTQ+1), Q_Sim (NTQ+1), Q_Sm (NTQ+1), Q_Clm (NTQ+1) - EQUIVALENCE (TQ(1, 1),TQ_Hm ),(TQ(1, 2),TQ_Cm ) - EQUIVALENCE (TQ(1, 3),TQ_Om ),(TQ(1, 4),TQ_Fm ) - EQUIVALENCE (TQ(1, 5),TQ_Sim ),(TQ(1, 6),TQ_Sm ) - EQUIVALENCE (TQ(1, 7),TQ_Clm ) - EQUIVALENCE ( Q(1, 1), Q_Hm ),( Q(1, 2), Q_Cm ) - EQUIVALENCE ( Q(1, 3), Q_Om ),( Q(1, 4), Q_Fm ) - EQUIVALENCE ( Q(1, 5), Q_Sim ),( Q(1, 6), Q_Sm ) - EQUIVALENCE ( Q(1, 7), Q_Clm ) -C - INTEGER ATLIST(MSPEC) - SAVE ATLIST,TQ,Q,Q2,FIRST,KHI,KLO -C -C H- C- O- F- Si- S- Cl- - DATA ATLIST/ 1, 6, 8, 9, 14, 16, 17/ -C -C Tables of log10(T) and log10(Q) -C - DATA TQ_Hm/ 40422 - 1 1.000000000000, 6.000000000000, 19*0.0D+00/ Hm - DATA Q_Hm/ 40422 - 1 0.00000000D+00, 0.00000000D+00, 7.54199982D-01, 19*0.0D+00/ Hm - DATA TQ_Cm/ 40422 - 1 1.000000000000, 2.416874627062, 2.791149778130, 3.038975141373, Cm - 2 3.158025171665, 3.274274746675, 3.383299874656, 3.486299925701, Cm - 3 3.619824926547, 3.754024902956, 3.964224990789, 4.069674763177, Cm - 4 4.181175106673, 4.400324682775, 4.626649724372, 4.915449889803, Cm - 5 5.245800050579, 5.563824771248, 5.878949886791, 6.000000000000, Cm - 6 1*0.0D+00/ Cm - DATA Q_Cm/ 40422 - 1 6.02059991D-01, 6.02059991D-01, 6.02059991D-01, 6.02062335D-01, Cm - 2 6.02113487D-01, 6.02609063D-01, 6.05012064D-01, 6.12243339D-01, Cm - 3 6.36043717D-01, 6.82067347D-01, 7.86982541D-01, 8.42947033D-01, Cm - 4 8.97901952D-01, 9.85345594D-01, 1.04681198D+00, 1.09370750D+00, Cm - 5 1.12128554D+00, 1.13410960D+00, 1.14029378D+00, 1.14171007D+00, Cm - 6 1.26199996D+00, 1*0.0D+00/ Cm - DATA TQ_Om/ 40422 - 1 1.000000000000, 1.460200032249, 1.645574995030, 1.938100021677, Om - 2 2.132024769019, 2.405074736697, 2.656550056702, 2.974050181765, Om - 3 3.348650106995, 3.936250229165, 4.531475056180, 5.275099654645, Om - 4 6.000000000000, 8*0.0D+00/ Om - DATA Q_Om/ 40422 - 1 6.02059991D-01, 6.02091786D-01, 6.02742673D-01, 6.13415961D-01, Om - 2 6.34000770D-01, 6.75228427D-01, 7.10996329D-01, 7.42418439D-01, Om - 3 7.62247424D-01, 7.73922162D-01, 7.77069282D-01, 7.77955601D-01, Om - 4 7.78114375D-01, 1.46000004D+00, 8*0.0D+00/ Om - DATA TQ_Fm/ 40422 - 1 1.000000000000, 6.000000000000, 19*0.0D+00/ Fm - DATA Q_Fm/ 40422 - 1 0.00000000D+00, 0.00000000D+00, 3.40109992D+00, 19*0.0D+00/ Fm - DATA TQ_Sim/ 40422 - 1 1.000000000000, 2.339650089370, 2.695949894172, 2.928099901407, Sim - 2 3.041149789843, 3.152850102995, 3.259375089017, 3.354974532305, Sim - 3 3.491950195057, 3.627224617358, 3.840275098228, 3.946174932143, Sim - 4 4.058375062902, 4.172299689482, 4.287000266369, 4.525224680157, Sim - 5 4.839650096266, 5.198525060785, 5.511349981834, 5.838599847749, Sim - 6 6.000000000000/ Sim - DATA Q_Sim/ 40422 - 1 6.02059991D-01, 6.02059991D-01, 6.02059993D-01, 6.02068129D-01, Sim - 2 6.02181964D-01, 6.03026074D-01, 6.06569093D-01, 6.15584781D-01, Sim - 3 6.47047197D-01, 7.06819970D-01, 8.43625134D-01, 9.15633584D-01, Sim - 4 9.86218718D-01, 1.04869231D+00, 1.10135456D+00, 1.18103906D+00, Sim - 5 1.24133778D+00, 1.27456368D+00, 1.28808583D+00, 1.29492171D+00, Sim - 6 1.29681478D+00, 1.38900006D+00/ Sim - DATA TQ_Sm/ 40422 - 1 1.000000000000, 1.412649905567, 1.714300151826, 2.024699661135, Sm - 2 2.330900122616, 2.446274951854, 2.554725240714, 2.867050196088, Sm - 3 3.106849941612, 3.404049902373, 3.785074854701, 4.256199930579, Sm - 4 4.775974813865, 5.392950024035, 6.000000000000, 6*0.0D+00/ Sm - DATA Q_Sm/ 40422 - 1 6.02059991D-01, 6.02059991D-01, 6.02060311D-01, 6.02363777D-01, Sm - 2 6.10424418D-01, 6.19710365D-01, 6.32214606D-01, 6.79204387D-01, Sm - 3 7.12729786D-01, 7.41947964D-01, 7.62253122D-01, 7.72640084D-01, Sm - 4 7.76470996D-01, 7.77744170D-01, 7.78050572D-01, 2.07699990D+00, Sm - 5 6*0.0D+00/ Sm - DATA TQ_Clm/ 40422 - 1 1.000000000000, 6.000000000000, 19*0.0D+00/ Clm - DATA Q_Clm/ 40422 - 1 0.00000000D+00, 0.00000000D+00, 3.61700010D+00, 19*0.0D+00/ Clm -C -C Length of idividual temperature grids -C - DATA MTQ/ 2, 20, 13, 2, 21, 15, 2/ -C - DATA FIRST/.TRUE./ -C -C Compute 2nd derivatives for spline interpolation -C - IF(FIRST) THEN - DO 1 I=1,MSPEC - CALL SPL_INIT(TQ(1,I),Q(1,I),Q2(1,I),U,MTQ(I)) - 1 CONTINUE - FIRST=.FALSE. - ENDIF -C -C Fits are made in log10 of temperatures -C - TLOG=LOG10(TEMP) -C -C Find species name -C - DO 3 II=1,MSPEC - ISPEC=II - IF(ANUM.EQ.ATLIST(II)) THEN -C -C The species is in Barklem's list. -C Find the braketing temperatures for the partition functions. -C - KHI=MTQ(ISPEC) - KLO=1 - 2 CONTINUE - I=(KLO+KHI)/2 - A=TQ(I,ISPEC) - IF(A.GT.TLOG) THEN - KHI=I - ELSE IF(A.LE.TLOG) THEN - KLO=I - END IF - IF(KHI-KLO.GT.1) GO TO 2 -C -C Do the interpolation of the partition functions -C - Q_atom=SPL_INTERP(KLO,KHI,TQ(1,ISPEC),Q(1,ISPEC),Q2(1,ISPEC), - * MTQ(ISPEC),TLOG) - TkeV=kBoleV*TEMP - Q_atom=10.d0**Q_atom - POTION=Q(MTQ(ISPEC)+1,ISPEC) - IT=Const*(2.d0*PARTN)/Q_atom*EXP(-POTION/TkeV)*SQRT(TEMP)* - * TEMP*TEMP - IT=1.D0/IT - BARKLEM=.TRUE. - RETURN - ENDIF - 3 CONTINUE -C -C Species was not found -C - Q_atom=1.D0 - IT=1.D-50 - BARKLEM=.FALSE. - RETURN -C -C End of computer-generated subroutine NEGION - END +C========================================================================= +C Kp_Q_spln: Returns equilibrium constant for a given molecule and temperature. +C +C Inputs: +C SPNAME [char] species name according to the table below. +C TEMP [real] temperature (in K) at which Kp is needed +C +C History: +C 28-jun-2007: First version written by N. Piskunov including 57 species. +C Molecular equilibium tabulated by P. Barklem, resampled +C for optimal spline interpolation and converted to Fortran +C DATA statements by J. Valenti +C +C 15-dec-2007: Second version includes 58 molecular species. +C Tabulated values are now alog10(Kp)+D0*5040/T vs alog10(T), +C where Kp is an equilibrium constant in N/m^2, D0 is the +C dissociation energy (eV) at 0 K, and T is temperature (K). +C In this version, we start using a separate alog10(T) grid +C for each species, rather than a common THETA=5040/T grid +C for all species. We copied D0 from MOLCON in eos.f, except +C for CH-, OH-, SiH-, SiN, and MgS, which we (JV) deduced from +C Barklem data. +C +C 17-aug-2020: Third version includes 291 molecular and 284 atomic species. +C Tabulated values are now alog10(Kp)+D0*5040/T vs alog10(T), +C where Kp is an equilibrium constant in N/m^2, D0 is the +C dissociation energy (eV) at 0 K, and T is temperature (K). +C In this version the range of temperatures is extended to +C 1000000K. +C +C 28-may-2025: Subroutine data modified and the subroutine text generated +C by IDL program qk_spl_nodes_f77.pro with errthr=0.000100 +C +C Outputs: +C K_spln [real*8] equilibrium constant (in dynes/cm^2) at temperature T, +C Q_spln [real*8] partition functions at temperature T, +C both interpolated from Paul Barklem's tables. +C +C To obtain molecular equilibrium constants, KP: +C +C D2 = SPL_INIT(TK_,K_) +C KP(T) = SPL_INTERP(TK_,K_,D2,TLOG) +C - D0*5040/T +C +C To obtain partition functions,Q: +C +C D2 = SPL_INIT(TQ_,Q_) +C Q(T) = SPL_INTERP(TQ_,Q_,D2,TLOG) +C +C Note that KP_Q_SPLN returns log10(Q) and log10(Kp)+D0*5040/T +C +C Reference: +C Paul Barklem, Remo Collet, 2016, A&A 588, 96. +C + SUBROUTINE KP_Q_SPLN(SPNAME,TEMP,Q_spln,K_spln,D0,BARKLEM) +C + IMPLICIT NONE + CHARACTER SPNAME*(*) + REAL TEMP + LOGICAL BARKLEM + REAL*8 Q_spln,K_spln,D0 +C +C Local variables +C + LOGICAL FIRST + INTEGER MSPEC,NTQ,NTK,KLO,KHI,I,II,ISPEC + PARAMETER(MSPEC=291, NTQ=47, NTK=59) + INTEGER MTQ(MSPEC),MTK(MSPEC) + REAL*8 TLOG,A,U(59),SPL_INTERP +C + CHARACTER SPLIST(MSPEC)*8 + REAL*8 TQ(NTQ,MSPEC),Q(NTQ+1,MSPEC),Q2(NTQ,MSPEC) + REAL*8 TK(NTK,MSPEC),K(NTK,MSPEC),K2(NTK,MSPEC) + REAL*8 TQ_H2 (NTQ),TQ_Li2 (NTQ),TQ_B2 (NTQ), + * TQ_C2 (NTQ),TQ_N2 (NTQ),TQ_O2 (NTQ),TQ_F2 (NTQ), + * TQ_Na2 (NTQ),TQ_Mg2 (NTQ),TQ_Al2 (NTQ),TQ_Si2 (NTQ), + * TQ_P2 (NTQ),TQ_S2 (NTQ),TQ_Cl2 (NTQ),TQ_K2 (NTQ), + * TQ_Cu2 (NTQ),TQ_As2 (NTQ),TQ_Se2 (NTQ),TQ_Sb2 (NTQ), + * TQ_Te2 (NTQ),TQ_I2 (NTQ),TQ_Cs2 (NTQ),TQ_H2p (NTQ), + * TQ_He2p (NTQ),TQ_C2p (NTQ),TQ_N2p (NTQ),TQ_O2p (NTQ), + * TQ_Ne2p (NTQ),TQ_P2p (NTQ),TQ_S2p (NTQ),TQ_H2m (NTQ), + * TQ_C2m (NTQ),TQ_LiH (NTQ),TQ_BeH (NTQ),TQ_BH (NTQ), + * TQ_CH (NTQ),TQ_NH (NTQ),TQ_OH (NTQ),TQ_HF (NTQ), + * TQ_NaH (NTQ),TQ_MgH (NTQ),TQ_AlH (NTQ),TQ_SiH (NTQ), + * TQ_PH (NTQ),TQ_HS (NTQ),TQ_HCl (NTQ),TQ_KH (NTQ), + * TQ_CaH (NTQ),TQ_TiH (NTQ),TQ_CrH (NTQ),TQ_MnH (NTQ), + * TQ_FeH (NTQ),TQ_CoH (NTQ),TQ_NiH (NTQ),TQ_CuH (NTQ), + * TQ_ZnH (NTQ),TQ_GaH (NTQ),TQ_GeH (NTQ),TQ_AsH (NTQ), + * TQ_SeH (NTQ),TQ_HBr (NTQ),TQ_RbH (NTQ),TQ_SrH (NTQ), + * TQ_AgH (NTQ),TQ_CdH (NTQ),TQ_InH (NTQ),TQ_SnH (NTQ), + * TQ_SbH (NTQ),TQ_TeH (NTQ),TQ_HI (NTQ),TQ_CsH (NTQ), + * TQ_BaH (NTQ),TQ_YbH (NTQ),TQ_PtH (NTQ),TQ_AuH (NTQ), + * TQ_HgH (NTQ),TQ_TlH (NTQ),TQ_PbH (NTQ),TQ_BiH (NTQ), + * TQ_HeHp (NTQ),TQ_BeHp (NTQ),TQ_CHp (NTQ),TQ_NHp (NTQ), + * TQ_OHp (NTQ),TQ_HFp (NTQ),TQ_NeHp (NTQ),TQ_MgHp (NTQ), + * TQ_AlHp (NTQ),TQ_SiHp (NTQ),TQ_PHp (NTQ),TQ_SHp (NTQ), + * TQ_HClp (NTQ),TQ_ZnHp (NTQ),TQ_HBrp (NTQ),TQ_CdHp (NTQ), + * TQ_HgHp (NTQ),TQ_CHm (NTQ),TQ_OHm (NTQ),TQ_SiHm (NTQ), + * TQ_HSm (NTQ),TQ_CN (NTQ),TQ_CO (NTQ),TQ_CF (NTQ), + * TQ_SiC (NTQ),TQ_CP (NTQ),TQ_CS (NTQ),TQ_CCl (NTQ), + * TQ_CSe (NTQ),TQ_CBr (NTQ),TQ_RhC (NTQ),TQ_IrC (NTQ), + * TQ_PtC (NTQ),TQ_CNp (NTQ),TQ_COp (NTQ),TQ_CNm (NTQ), + * TQ_CSm (NTQ),TQ_BN (NTQ),TQ_NO (NTQ),TQ_NF (NTQ), + * TQ_AlN (NTQ),TQ_SiN (NTQ),TQ_PN (NTQ),TQ_NS (NTQ), + * TQ_NCl (NTQ),TQ_TiN (NTQ),TQ_AsN (NTQ),TQ_SeN (NTQ), + * TQ_ZrN (NTQ),TQ_NOp (NTQ),TQ_NSp (NTQ),TQ_LiO (NTQ), + * TQ_BeO (NTQ),TQ_BO (NTQ),TQ_FO (NTQ),TQ_NaO (NTQ), + * TQ_MgO (NTQ),TQ_AlO (NTQ),TQ_SiO (NTQ),TQ_PO (NTQ), + * TQ_SO (NTQ),TQ_ClO (NTQ),TQ_KO (NTQ),TQ_CaO (NTQ), + * TQ_ScO (NTQ),TQ_TiO (NTQ),TQ_VO (NTQ),TQ_CrO (NTQ), + * TQ_MnO (NTQ),TQ_FeO (NTQ),TQ_NiO (NTQ),TQ_CuO (NTQ), + * TQ_GaO (NTQ),TQ_GeO (NTQ),TQ_AsO (NTQ),TQ_SeO (NTQ), + * TQ_BrO (NTQ),TQ_RbO (NTQ),TQ_SrO (NTQ),TQ_YO (NTQ), + * TQ_ZrO (NTQ),TQ_NbO (NTQ),TQ_InO (NTQ),TQ_SnO (NTQ), + * TQ_SbO (NTQ),TQ_TeO (NTQ),TQ_IO (NTQ),TQ_BaO (NTQ), + * TQ_LaO (NTQ),TQ_TbO (NTQ),TQ_LuO (NTQ),TQ_HfO (NTQ), + * TQ_TaO (NTQ),TQ_WO (NTQ),TQ_PtO (NTQ),TQ_PbO (NTQ), + * TQ_BiO (NTQ),TQ_ThO (NTQ),TQ_BOp (NTQ),TQ_SiOp (NTQ), + * TQ_POp (NTQ),TQ_SOp (NTQ),TQ_AsOp (NTQ),TQ_TaOp (NTQ), + * TQ_FeOm (NTQ),TQ_LiF (NTQ),TQ_BeF (NTQ),TQ_BF (NTQ), + * TQ_NaF (NTQ),TQ_MgF (NTQ),TQ_AlF (NTQ),TQ_SiF (NTQ), + * TQ_PF (NTQ),TQ_SF (NTQ),TQ_KF (NTQ),TQ_CaF (NTQ), + * TQ_ScF (NTQ),TQ_MnF (NTQ),TQ_NiF (NTQ),TQ_CuF (NTQ), + * TQ_ZnF (NTQ),TQ_GaF (NTQ),TQ_GeF (NTQ),TQ_AsF (NTQ), + * TQ_SeF (NTQ),TQ_BrF (NTQ),TQ_RbF (NTQ),TQ_SrF (NTQ), + * TQ_YF (NTQ),TQ_AgF (NTQ),TQ_CdF (NTQ),TQ_InF (NTQ), + * TQ_SnF (NTQ),TQ_SbF (NTQ),TQ_IF (NTQ),TQ_CsF (NTQ), + * TQ_BaF (NTQ),TQ_LaF (NTQ),TQ_HoF (NTQ),TQ_YbF (NTQ), + * TQ_LuF (NTQ),TQ_HgF (NTQ),TQ_TlF (NTQ),TQ_PbF (NTQ), + * TQ_LiNa (NTQ),TQ_AsP (NTQ),TQ_SbP (NTQ),TQ_BeS (NTQ), + * TQ_BS (NTQ),TQ_MgS (NTQ),TQ_AlS (NTQ),TQ_SiS (NTQ), + * TQ_PS (NTQ),TQ_CaS (NTQ),TQ_ScS (NTQ),TQ_TiS (NTQ), + * TQ_CrS (NTQ),TQ_CuS (NTQ),TQ_GeS (NTQ),TQ_AsS (NTQ), + * TQ_SeS (NTQ),TQ_SrS (NTQ),TQ_YS (NTQ),TQ_SnS (NTQ), + * TQ_TeS (NTQ),TQ_BaS (NTQ),TQ_LaS (NTQ),TQ_PbS (NTQ), + * TQ_BiS (NTQ),TQ_LiCl (NTQ),TQ_BeCl (NTQ),TQ_BCl (NTQ), + * TQ_NaCl (NTQ),TQ_MgCl (NTQ),TQ_AlCl (NTQ),TQ_SiCl (NTQ), + * TQ_PCl (NTQ),TQ_KCl (NTQ),TQ_CaCl (NTQ),TQ_ScCl (NTQ), + * TQ_MnCl (NTQ),TQ_FeCl (NTQ),TQ_CuCl (NTQ),TQ_ZnCl (NTQ), + * TQ_GaCl (NTQ),TQ_GeCl (NTQ),TQ_AsCl (NTQ),TQ_SeCl (NTQ), + * TQ_BrCl (NTQ),TQ_RbCl (NTQ),TQ_SrCl (NTQ),TQ_YCl (NTQ), + * TQ_AgCl (NTQ),TQ_CdCl (NTQ),TQ_InCl (NTQ),TQ_SnCl (NTQ), + * TQ_SbCl (NTQ),TQ_ICl (NTQ),TQ_CsCl (NTQ),TQ_BaCl (NTQ), + * TQ_YbCl (NTQ),TQ_AuCl (NTQ),TQ_HgCl (NTQ),TQ_TlCl (NTQ), + * TQ_PbCl (NTQ),TQ_AlSe (NTQ),TQ_SiSe (NTQ),TQ_GeSe (NTQ), + * TQ_KBr (NTQ),TQ_SiTe (NTQ),TQ_GeTe (NTQ),TQ_KI (NTQ) + REAL*8 Q_H2 (NTQ+1), Q_Li2 (NTQ+1), Q_B2 (NTQ+1), + * Q_C2 (NTQ+1), Q_N2 (NTQ+1), Q_O2 (NTQ+1), Q_F2 (NTQ+1), + * Q_Na2 (NTQ+1), Q_Mg2 (NTQ+1), Q_Al2 (NTQ+1), Q_Si2 (NTQ+1), + * Q_P2 (NTQ+1), Q_S2 (NTQ+1), Q_Cl2 (NTQ+1), Q_K2 (NTQ+1), + * Q_Cu2 (NTQ+1), Q_As2 (NTQ+1), Q_Se2 (NTQ+1), Q_Sb2 (NTQ+1), + * Q_Te2 (NTQ+1), Q_I2 (NTQ+1), Q_Cs2 (NTQ+1), Q_H2p (NTQ+1), + * Q_He2p (NTQ+1), Q_C2p (NTQ+1), Q_N2p (NTQ+1), Q_O2p (NTQ+1), + * Q_Ne2p (NTQ+1), Q_P2p (NTQ+1), Q_S2p (NTQ+1), Q_H2m (NTQ+1), + * Q_C2m (NTQ+1), Q_LiH (NTQ+1), Q_BeH (NTQ+1), Q_BH (NTQ+1), + * Q_CH (NTQ+1), Q_NH (NTQ+1), Q_OH (NTQ+1), Q_HF (NTQ+1), + * Q_NaH (NTQ+1), Q_MgH (NTQ+1), Q_AlH (NTQ+1), Q_SiH (NTQ+1), + * Q_PH (NTQ+1), Q_HS (NTQ+1), Q_HCl (NTQ+1), Q_KH (NTQ+1), + * Q_CaH (NTQ+1), Q_TiH (NTQ+1), Q_CrH (NTQ+1), Q_MnH (NTQ+1), + * Q_FeH (NTQ+1), Q_CoH (NTQ+1), Q_NiH (NTQ+1), Q_CuH (NTQ+1), + * Q_ZnH (NTQ+1), Q_GaH (NTQ+1), Q_GeH (NTQ+1), Q_AsH (NTQ+1), + * Q_SeH (NTQ+1), Q_HBr (NTQ+1), Q_RbH (NTQ+1), Q_SrH (NTQ+1), + * Q_AgH (NTQ+1), Q_CdH (NTQ+1), Q_InH (NTQ+1), Q_SnH (NTQ+1), + * Q_SbH (NTQ+1), Q_TeH (NTQ+1), Q_HI (NTQ+1), Q_CsH (NTQ+1), + * Q_BaH (NTQ+1), Q_YbH (NTQ+1), Q_PtH (NTQ+1), Q_AuH (NTQ+1), + * Q_HgH (NTQ+1), Q_TlH (NTQ+1), Q_PbH (NTQ+1), Q_BiH (NTQ+1), + * Q_HeHp (NTQ+1), Q_BeHp (NTQ+1), Q_CHp (NTQ+1), Q_NHp (NTQ+1), + * Q_OHp (NTQ+1), Q_HFp (NTQ+1), Q_NeHp (NTQ+1), Q_MgHp (NTQ+1), + * Q_AlHp (NTQ+1), Q_SiHp (NTQ+1), Q_PHp (NTQ+1), Q_SHp (NTQ+1), + * Q_HClp (NTQ+1), Q_ZnHp (NTQ+1), Q_HBrp (NTQ+1), Q_CdHp (NTQ+1), + * Q_HgHp (NTQ+1), Q_CHm (NTQ+1), Q_OHm (NTQ+1), Q_SiHm (NTQ+1), + * Q_HSm (NTQ+1), Q_CN (NTQ+1), Q_CO (NTQ+1), Q_CF (NTQ+1), + * Q_SiC (NTQ+1), Q_CP (NTQ+1), Q_CS (NTQ+1), Q_CCl (NTQ+1), + * Q_CSe (NTQ+1), Q_CBr (NTQ+1), Q_RhC (NTQ+1), Q_IrC (NTQ+1), + * Q_PtC (NTQ+1), Q_CNp (NTQ+1), Q_COp (NTQ+1), Q_CNm (NTQ+1), + * Q_CSm (NTQ+1), Q_BN (NTQ+1), Q_NO (NTQ+1), Q_NF (NTQ+1), + * Q_AlN (NTQ+1), Q_SiN (NTQ+1), Q_PN (NTQ+1), Q_NS (NTQ+1), + * Q_NCl (NTQ+1), Q_TiN (NTQ+1), Q_AsN (NTQ+1), Q_SeN (NTQ+1), + * Q_ZrN (NTQ+1), Q_NOp (NTQ+1), Q_NSp (NTQ+1), Q_LiO (NTQ+1), + * Q_BeO (NTQ+1), Q_BO (NTQ+1), Q_FO (NTQ+1), Q_NaO (NTQ+1), + * Q_MgO (NTQ+1), Q_AlO (NTQ+1), Q_SiO (NTQ+1), Q_PO (NTQ+1), + * Q_SO (NTQ+1), Q_ClO (NTQ+1), Q_KO (NTQ+1), Q_CaO (NTQ+1), + * Q_ScO (NTQ+1), Q_TiO (NTQ+1), Q_VO (NTQ+1), Q_CrO (NTQ+1), + * Q_MnO (NTQ+1), Q_FeO (NTQ+1), Q_NiO (NTQ+1), Q_CuO (NTQ+1), + * Q_GaO (NTQ+1), Q_GeO (NTQ+1), Q_AsO (NTQ+1), Q_SeO (NTQ+1), + * Q_BrO (NTQ+1), Q_RbO (NTQ+1), Q_SrO (NTQ+1), Q_YO (NTQ+1), + * Q_ZrO (NTQ+1), Q_NbO (NTQ+1), Q_InO (NTQ+1), Q_SnO (NTQ+1), + * Q_SbO (NTQ+1), Q_TeO (NTQ+1), Q_IO (NTQ+1), Q_BaO (NTQ+1), + * Q_LaO (NTQ+1), Q_TbO (NTQ+1), Q_LuO (NTQ+1), Q_HfO (NTQ+1), + * Q_TaO (NTQ+1), Q_WO (NTQ+1), Q_PtO (NTQ+1), Q_PbO (NTQ+1), + * Q_BiO (NTQ+1), Q_ThO (NTQ+1), Q_BOp (NTQ+1), Q_SiOp (NTQ+1), + * Q_POp (NTQ+1), Q_SOp (NTQ+1), Q_AsOp (NTQ+1), Q_TaOp (NTQ+1), + * Q_FeOm (NTQ+1), Q_LiF (NTQ+1), Q_BeF (NTQ+1), Q_BF (NTQ+1), + * Q_NaF (NTQ+1), Q_MgF (NTQ+1), Q_AlF (NTQ+1), Q_SiF (NTQ+1), + * Q_PF (NTQ+1), Q_SF (NTQ+1), Q_KF (NTQ+1), Q_CaF (NTQ+1), + * Q_ScF (NTQ+1), Q_MnF (NTQ+1), Q_NiF (NTQ+1), Q_CuF (NTQ+1), + * Q_ZnF (NTQ+1), Q_GaF (NTQ+1), Q_GeF (NTQ+1), Q_AsF (NTQ+1), + * Q_SeF (NTQ+1), Q_BrF (NTQ+1), Q_RbF (NTQ+1), Q_SrF (NTQ+1), + * Q_YF (NTQ+1), Q_AgF (NTQ+1), Q_CdF (NTQ+1), Q_InF (NTQ+1), + * Q_SnF (NTQ+1), Q_SbF (NTQ+1), Q_IF (NTQ+1), Q_CsF (NTQ+1), + * Q_BaF (NTQ+1), Q_LaF (NTQ+1), Q_HoF (NTQ+1), Q_YbF (NTQ+1), + * Q_LuF (NTQ+1), Q_HgF (NTQ+1), Q_TlF (NTQ+1), Q_PbF (NTQ+1), + * Q_LiNa (NTQ+1), Q_AsP (NTQ+1), Q_SbP (NTQ+1), Q_BeS (NTQ+1), + * Q_BS (NTQ+1), Q_MgS (NTQ+1), Q_AlS (NTQ+1), Q_SiS (NTQ+1), + * Q_PS (NTQ+1), Q_CaS (NTQ+1), Q_ScS (NTQ+1), Q_TiS (NTQ+1), + * Q_CrS (NTQ+1), Q_CuS (NTQ+1), Q_GeS (NTQ+1), Q_AsS (NTQ+1), + * Q_SeS (NTQ+1), Q_SrS (NTQ+1), Q_YS (NTQ+1), Q_SnS (NTQ+1), + * Q_TeS (NTQ+1), Q_BaS (NTQ+1), Q_LaS (NTQ+1), Q_PbS (NTQ+1), + * Q_BiS (NTQ+1), Q_LiCl (NTQ+1), Q_BeCl (NTQ+1), Q_BCl (NTQ+1), + * Q_NaCl (NTQ+1), Q_MgCl (NTQ+1), Q_AlCl (NTQ+1), Q_SiCl (NTQ+1), + * Q_PCl (NTQ+1), Q_KCl (NTQ+1), Q_CaCl (NTQ+1), Q_ScCl (NTQ+1), + * Q_MnCl (NTQ+1), Q_FeCl (NTQ+1), Q_CuCl (NTQ+1), Q_ZnCl (NTQ+1), + * Q_GaCl (NTQ+1), Q_GeCl (NTQ+1), Q_AsCl (NTQ+1), Q_SeCl (NTQ+1), + * Q_BrCl (NTQ+1), Q_RbCl (NTQ+1), Q_SrCl (NTQ+1), Q_YCl (NTQ+1), + * Q_AgCl (NTQ+1), Q_CdCl (NTQ+1), Q_InCl (NTQ+1), Q_SnCl (NTQ+1), + * Q_SbCl (NTQ+1), Q_ICl (NTQ+1), Q_CsCl (NTQ+1), Q_BaCl (NTQ+1), + * Q_YbCl (NTQ+1), Q_AuCl (NTQ+1), Q_HgCl (NTQ+1), Q_TlCl (NTQ+1), + * Q_PbCl (NTQ+1), Q_AlSe (NTQ+1), Q_SiSe (NTQ+1), Q_GeSe (NTQ+1), + * Q_KBr (NTQ+1), Q_SiTe (NTQ+1), Q_GeTe (NTQ+1), Q_KI (NTQ+1) + REAL*8 TK_H2 (NTK),TK_Li2 (NTK),TK_B2 (NTK), + * TK_C2 (NTK),TK_N2 (NTK),TK_O2 (NTK),TK_F2 (NTK), + * TK_Na2 (NTK),TK_Mg2 (NTK),TK_Al2 (NTK),TK_Si2 (NTK), + * TK_P2 (NTK),TK_S2 (NTK),TK_Cl2 (NTK),TK_K2 (NTK), + * TK_Cu2 (NTK),TK_As2 (NTK),TK_Se2 (NTK),TK_Sb2 (NTK), + * TK_Te2 (NTK),TK_I2 (NTK),TK_Cs2 (NTK),TK_H2p (NTK), + * TK_He2p (NTK),TK_C2p (NTK),TK_N2p (NTK),TK_O2p (NTK), + * TK_Ne2p (NTK),TK_P2p (NTK),TK_S2p (NTK),TK_H2m (NTK), + * TK_C2m (NTK),TK_LiH (NTK),TK_BeH (NTK),TK_BH (NTK), + * TK_CH (NTK),TK_NH (NTK),TK_OH (NTK),TK_HF (NTK), + * TK_NaH (NTK),TK_MgH (NTK),TK_AlH (NTK),TK_SiH (NTK), + * TK_PH (NTK),TK_HS (NTK),TK_HCl (NTK),TK_KH (NTK), + * TK_CaH (NTK),TK_TiH (NTK),TK_CrH (NTK),TK_MnH (NTK), + * TK_FeH (NTK),TK_CoH (NTK),TK_NiH (NTK),TK_CuH (NTK), + * TK_ZnH (NTK),TK_GaH (NTK),TK_GeH (NTK),TK_AsH (NTK), + * TK_SeH (NTK),TK_HBr (NTK),TK_RbH (NTK),TK_SrH (NTK), + * TK_AgH (NTK),TK_CdH (NTK),TK_InH (NTK),TK_SnH (NTK), + * TK_SbH (NTK),TK_TeH (NTK),TK_HI (NTK),TK_CsH (NTK), + * TK_BaH (NTK),TK_YbH (NTK),TK_PtH (NTK),TK_AuH (NTK), + * TK_HgH (NTK),TK_TlH (NTK),TK_PbH (NTK),TK_BiH (NTK), + * TK_HeHp (NTK),TK_BeHp (NTK),TK_CHp (NTK),TK_NHp (NTK), + * TK_OHp (NTK),TK_HFp (NTK),TK_NeHp (NTK),TK_MgHp (NTK), + * TK_AlHp (NTK),TK_SiHp (NTK),TK_PHp (NTK),TK_SHp (NTK), + * TK_HClp (NTK),TK_ZnHp (NTK),TK_HBrp (NTK),TK_CdHp (NTK), + * TK_HgHp (NTK),TK_CHm (NTK),TK_OHm (NTK),TK_SiHm (NTK), + * TK_HSm (NTK),TK_CN (NTK),TK_CO (NTK),TK_CF (NTK), + * TK_SiC (NTK),TK_CP (NTK),TK_CS (NTK),TK_CCl (NTK), + * TK_CSe (NTK),TK_CBr (NTK),TK_RhC (NTK),TK_IrC (NTK), + * TK_PtC (NTK),TK_CNp (NTK),TK_COp (NTK),TK_CNm (NTK), + * TK_CSm (NTK),TK_BN (NTK),TK_NO (NTK),TK_NF (NTK), + * TK_AlN (NTK),TK_SiN (NTK),TK_PN (NTK),TK_NS (NTK), + * TK_NCl (NTK),TK_TiN (NTK),TK_AsN (NTK),TK_SeN (NTK), + * TK_ZrN (NTK),TK_NOp (NTK),TK_NSp (NTK),TK_LiO (NTK), + * TK_BeO (NTK),TK_BO (NTK),TK_FO (NTK),TK_NaO (NTK), + * TK_MgO (NTK),TK_AlO (NTK),TK_SiO (NTK),TK_PO (NTK), + * TK_SO (NTK),TK_ClO (NTK),TK_KO (NTK),TK_CaO (NTK), + * TK_ScO (NTK),TK_TiO (NTK),TK_VO (NTK),TK_CrO (NTK), + * TK_MnO (NTK),TK_FeO (NTK),TK_NiO (NTK),TK_CuO (NTK), + * TK_GaO (NTK),TK_GeO (NTK),TK_AsO (NTK),TK_SeO (NTK), + * TK_BrO (NTK),TK_RbO (NTK),TK_SrO (NTK),TK_YO (NTK), + * TK_ZrO (NTK),TK_NbO (NTK),TK_InO (NTK),TK_SnO (NTK), + * TK_SbO (NTK),TK_TeO (NTK),TK_IO (NTK),TK_BaO (NTK), + * TK_LaO (NTK),TK_TbO (NTK),TK_LuO (NTK),TK_HfO (NTK), + * TK_TaO (NTK),TK_WO (NTK),TK_PtO (NTK),TK_PbO (NTK), + * TK_BiO (NTK),TK_ThO (NTK),TK_BOp (NTK),TK_SiOp (NTK), + * TK_POp (NTK),TK_SOp (NTK),TK_AsOp (NTK),TK_TaOp (NTK), + * TK_FeOm (NTK),TK_LiF (NTK),TK_BeF (NTK),TK_BF (NTK), + * TK_NaF (NTK),TK_MgF (NTK),TK_AlF (NTK),TK_SiF (NTK), + * TK_PF (NTK),TK_SF (NTK),TK_KF (NTK),TK_CaF (NTK), + * TK_ScF (NTK),TK_MnF (NTK),TK_NiF (NTK),TK_CuF (NTK), + * TK_ZnF (NTK),TK_GaF (NTK),TK_GeF (NTK),TK_AsF (NTK), + * TK_SeF (NTK),TK_BrF (NTK),TK_RbF (NTK),TK_SrF (NTK), + * TK_YF (NTK),TK_AgF (NTK),TK_CdF (NTK),TK_InF (NTK), + * TK_SnF (NTK),TK_SbF (NTK),TK_IF (NTK),TK_CsF (NTK), + * TK_BaF (NTK),TK_LaF (NTK),TK_HoF (NTK),TK_YbF (NTK), + * TK_LuF (NTK),TK_HgF (NTK),TK_TlF (NTK),TK_PbF (NTK), + * TK_LiNa (NTK),TK_AsP (NTK),TK_SbP (NTK),TK_BeS (NTK), + * TK_BS (NTK),TK_MgS (NTK),TK_AlS (NTK),TK_SiS (NTK), + * TK_PS (NTK),TK_CaS (NTK),TK_ScS (NTK),TK_TiS (NTK), + * TK_CrS (NTK),TK_CuS (NTK),TK_GeS (NTK),TK_AsS (NTK), + * TK_SeS (NTK),TK_SrS (NTK),TK_YS (NTK),TK_SnS (NTK), + * TK_TeS (NTK),TK_BaS (NTK),TK_LaS (NTK),TK_PbS (NTK), + * TK_BiS (NTK),TK_LiCl (NTK),TK_BeCl (NTK),TK_BCl (NTK), + * TK_NaCl (NTK),TK_MgCl (NTK),TK_AlCl (NTK),TK_SiCl (NTK), + * TK_PCl (NTK),TK_KCl (NTK),TK_CaCl (NTK),TK_ScCl (NTK), + * TK_MnCl (NTK),TK_FeCl (NTK),TK_CuCl (NTK),TK_ZnCl (NTK), + * TK_GaCl (NTK),TK_GeCl (NTK),TK_AsCl (NTK),TK_SeCl (NTK), + * TK_BrCl (NTK),TK_RbCl (NTK),TK_SrCl (NTK),TK_YCl (NTK), + * TK_AgCl (NTK),TK_CdCl (NTK),TK_InCl (NTK),TK_SnCl (NTK), + * TK_SbCl (NTK),TK_ICl (NTK),TK_CsCl (NTK),TK_BaCl (NTK), + * TK_YbCl (NTK),TK_AuCl (NTK),TK_HgCl (NTK),TK_TlCl (NTK), + * TK_PbCl (NTK),TK_AlSe (NTK),TK_SiSe (NTK),TK_GeSe (NTK), + * TK_KBr (NTK),TK_SiTe (NTK),TK_GeTe (NTK),TK_KI (NTK) + REAL*8 K_H2 (NTK), K_Li2 (NTK), K_B2 (NTK), + * K_C2 (NTK), K_N2 (NTK), K_O2 (NTK), K_F2 (NTK), + * K_Na2 (NTK), K_Mg2 (NTK), K_Al2 (NTK), K_Si2 (NTK), + * K_P2 (NTK), K_S2 (NTK), K_Cl2 (NTK), K_K2 (NTK), + * K_Cu2 (NTK), K_As2 (NTK), K_Se2 (NTK), K_Sb2 (NTK), + * K_Te2 (NTK), K_I2 (NTK), K_Cs2 (NTK), K_H2p (NTK), + * K_He2p (NTK), K_C2p (NTK), K_N2p (NTK), K_O2p (NTK), + * K_Ne2p (NTK), K_P2p (NTK), K_S2p (NTK), K_H2m (NTK), + * K_C2m (NTK), K_LiH (NTK), K_BeH (NTK), K_BH (NTK), + * K_CH (NTK), K_NH (NTK), K_OH (NTK), K_HF (NTK), + * K_NaH (NTK), K_MgH (NTK), K_AlH (NTK), K_SiH (NTK), + * K_PH (NTK), K_HS (NTK), K_HCl (NTK), K_KH (NTK), + * K_CaH (NTK), K_TiH (NTK), K_CrH (NTK), K_MnH (NTK), + * K_FeH (NTK), K_CoH (NTK), K_NiH (NTK), K_CuH (NTK), + * K_ZnH (NTK), K_GaH (NTK), K_GeH (NTK), K_AsH (NTK), + * K_SeH (NTK), K_HBr (NTK), K_RbH (NTK), K_SrH (NTK), + * K_AgH (NTK), K_CdH (NTK), K_InH (NTK), K_SnH (NTK), + * K_SbH (NTK), K_TeH (NTK), K_HI (NTK), K_CsH (NTK), + * K_BaH (NTK), K_YbH (NTK), K_PtH (NTK), K_AuH (NTK), + * K_HgH (NTK), K_TlH (NTK), K_PbH (NTK), K_BiH (NTK), + * K_HeHp (NTK), K_BeHp (NTK), K_CHp (NTK), K_NHp (NTK), + * K_OHp (NTK), K_HFp (NTK), K_NeHp (NTK), K_MgHp (NTK), + * K_AlHp (NTK), K_SiHp (NTK), K_PHp (NTK), K_SHp (NTK), + * K_HClp (NTK), K_ZnHp (NTK), K_HBrp (NTK), K_CdHp (NTK), + * K_HgHp (NTK), K_CHm (NTK), K_OHm (NTK), K_SiHm (NTK), + * K_HSm (NTK), K_CN (NTK), K_CO (NTK), K_CF (NTK), + * K_SiC (NTK), K_CP (NTK), K_CS (NTK), K_CCl (NTK), + * K_CSe (NTK), K_CBr (NTK), K_RhC (NTK), K_IrC (NTK), + * K_PtC (NTK), K_CNp (NTK), K_COp (NTK), K_CNm (NTK), + * K_CSm (NTK), K_BN (NTK), K_NO (NTK), K_NF (NTK), + * K_AlN (NTK), K_SiN (NTK), K_PN (NTK), K_NS (NTK), + * K_NCl (NTK), K_TiN (NTK), K_AsN (NTK), K_SeN (NTK), + * K_ZrN (NTK), K_NOp (NTK), K_NSp (NTK), K_LiO (NTK), + * K_BeO (NTK), K_BO (NTK), K_FO (NTK), K_NaO (NTK), + * K_MgO (NTK), K_AlO (NTK), K_SiO (NTK), K_PO (NTK), + * K_SO (NTK), K_ClO (NTK), K_KO (NTK), K_CaO (NTK), + * K_ScO (NTK), K_TiO (NTK), K_VO (NTK), K_CrO (NTK), + * K_MnO (NTK), K_FeO (NTK), K_NiO (NTK), K_CuO (NTK), + * K_GaO (NTK), K_GeO (NTK), K_AsO (NTK), K_SeO (NTK), + * K_BrO (NTK), K_RbO (NTK), K_SrO (NTK), K_YO (NTK), + * K_ZrO (NTK), K_NbO (NTK), K_InO (NTK), K_SnO (NTK), + * K_SbO (NTK), K_TeO (NTK), K_IO (NTK), K_BaO (NTK), + * K_LaO (NTK), K_TbO (NTK), K_LuO (NTK), K_HfO (NTK), + * K_TaO (NTK), K_WO (NTK), K_PtO (NTK), K_PbO (NTK), + * K_BiO (NTK), K_ThO (NTK), K_BOp (NTK), K_SiOp (NTK), + * K_POp (NTK), K_SOp (NTK), K_AsOp (NTK), K_TaOp (NTK), + * K_FeOm (NTK), K_LiF (NTK), K_BeF (NTK), K_BF (NTK), + * K_NaF (NTK), K_MgF (NTK), K_AlF (NTK), K_SiF (NTK), + * K_PF (NTK), K_SF (NTK), K_KF (NTK), K_CaF (NTK), + * K_ScF (NTK), K_MnF (NTK), K_NiF (NTK), K_CuF (NTK), + * K_ZnF (NTK), K_GaF (NTK), K_GeF (NTK), K_AsF (NTK), + * K_SeF (NTK), K_BrF (NTK), K_RbF (NTK), K_SrF (NTK), + * K_YF (NTK), K_AgF (NTK), K_CdF (NTK), K_InF (NTK), + * K_SnF (NTK), K_SbF (NTK), K_IF (NTK), K_CsF (NTK), + * K_BaF (NTK), K_LaF (NTK), K_HoF (NTK), K_YbF (NTK), + * K_LuF (NTK), K_HgF (NTK), K_TlF (NTK), K_PbF (NTK), + * K_LiNa (NTK), K_AsP (NTK), K_SbP (NTK), K_BeS (NTK), + * K_BS (NTK), K_MgS (NTK), K_AlS (NTK), K_SiS (NTK), + * K_PS (NTK), K_CaS (NTK), K_ScS (NTK), K_TiS (NTK), + * K_CrS (NTK), K_CuS (NTK), K_GeS (NTK), K_AsS (NTK), + * K_SeS (NTK), K_SrS (NTK), K_YS (NTK), K_SnS (NTK), + * K_TeS (NTK), K_BaS (NTK), K_LaS (NTK), K_PbS (NTK), + * K_BiS (NTK), K_LiCl (NTK), K_BeCl (NTK), K_BCl (NTK), + * K_NaCl (NTK), K_MgCl (NTK), K_AlCl (NTK), K_SiCl (NTK), + * K_PCl (NTK), K_KCl (NTK), K_CaCl (NTK), K_ScCl (NTK), + * K_MnCl (NTK), K_FeCl (NTK), K_CuCl (NTK), K_ZnCl (NTK), + * K_GaCl (NTK), K_GeCl (NTK), K_AsCl (NTK), K_SeCl (NTK), + * K_BrCl (NTK), K_RbCl (NTK), K_SrCl (NTK), K_YCl (NTK), + * K_AgCl (NTK), K_CdCl (NTK), K_InCl (NTK), K_SnCl (NTK), + * K_SbCl (NTK), K_ICl (NTK), K_CsCl (NTK), K_BaCl (NTK), + * K_YbCl (NTK), K_AuCl (NTK), K_HgCl (NTK), K_TlCl (NTK), + * K_PbCl (NTK), K_AlSe (NTK), K_SiSe (NTK), K_GeSe (NTK), + * K_KBr (NTK), K_SiTe (NTK), K_GeTe (NTK), K_KI (NTK) + EQUIVALENCE (TQ(1, 1),TQ_H2 ),(TQ(1, 2),TQ_Li2 ) + EQUIVALENCE (TQ(1, 3),TQ_B2 ),(TQ(1, 4),TQ_C2 ) + EQUIVALENCE (TQ(1, 5),TQ_N2 ),(TQ(1, 6),TQ_O2 ) + EQUIVALENCE (TQ(1, 7),TQ_F2 ),(TQ(1, 8),TQ_Na2 ) + EQUIVALENCE (TQ(1, 9),TQ_Mg2 ),(TQ(1, 10),TQ_Al2 ) + EQUIVALENCE (TQ(1, 11),TQ_Si2 ),(TQ(1, 12),TQ_P2 ) + EQUIVALENCE (TQ(1, 13),TQ_S2 ),(TQ(1, 14),TQ_Cl2 ) + EQUIVALENCE (TQ(1, 15),TQ_K2 ),(TQ(1, 16),TQ_Cu2 ) + EQUIVALENCE (TQ(1, 17),TQ_As2 ),(TQ(1, 18),TQ_Se2 ) + EQUIVALENCE (TQ(1, 19),TQ_Sb2 ),(TQ(1, 20),TQ_Te2 ) + EQUIVALENCE (TQ(1, 21),TQ_I2 ),(TQ(1, 22),TQ_Cs2 ) + EQUIVALENCE (TQ(1, 23),TQ_H2p ),(TQ(1, 24),TQ_He2p ) + EQUIVALENCE (TQ(1, 25),TQ_C2p ),(TQ(1, 26),TQ_N2p ) + EQUIVALENCE (TQ(1, 27),TQ_O2p ),(TQ(1, 28),TQ_Ne2p ) + EQUIVALENCE (TQ(1, 29),TQ_P2p ),(TQ(1, 30),TQ_S2p ) + EQUIVALENCE (TQ(1, 31),TQ_H2m ),(TQ(1, 32),TQ_C2m ) + EQUIVALENCE (TQ(1, 33),TQ_LiH ),(TQ(1, 34),TQ_BeH ) + EQUIVALENCE (TQ(1, 35),TQ_BH ),(TQ(1, 36),TQ_CH ) + EQUIVALENCE (TQ(1, 37),TQ_NH ),(TQ(1, 38),TQ_OH ) + EQUIVALENCE (TQ(1, 39),TQ_HF ),(TQ(1, 40),TQ_NaH ) + EQUIVALENCE (TQ(1, 41),TQ_MgH ),(TQ(1, 42),TQ_AlH ) + EQUIVALENCE (TQ(1, 43),TQ_SiH ),(TQ(1, 44),TQ_PH ) + EQUIVALENCE (TQ(1, 45),TQ_HS ),(TQ(1, 46),TQ_HCl ) + EQUIVALENCE (TQ(1, 47),TQ_KH ),(TQ(1, 48),TQ_CaH ) + EQUIVALENCE (TQ(1, 49),TQ_TiH ),(TQ(1, 50),TQ_CrH ) + EQUIVALENCE (TQ(1, 51),TQ_MnH ),(TQ(1, 52),TQ_FeH ) + EQUIVALENCE (TQ(1, 53),TQ_CoH ),(TQ(1, 54),TQ_NiH ) + EQUIVALENCE (TQ(1, 55),TQ_CuH ),(TQ(1, 56),TQ_ZnH ) + EQUIVALENCE (TQ(1, 57),TQ_GaH ),(TQ(1, 58),TQ_GeH ) + EQUIVALENCE (TQ(1, 59),TQ_AsH ),(TQ(1, 60),TQ_SeH ) + EQUIVALENCE (TQ(1, 61),TQ_HBr ),(TQ(1, 62),TQ_RbH ) + EQUIVALENCE (TQ(1, 63),TQ_SrH ),(TQ(1, 64),TQ_AgH ) + EQUIVALENCE (TQ(1, 65),TQ_CdH ),(TQ(1, 66),TQ_InH ) + EQUIVALENCE (TQ(1, 67),TQ_SnH ),(TQ(1, 68),TQ_SbH ) + EQUIVALENCE (TQ(1, 69),TQ_TeH ),(TQ(1, 70),TQ_HI ) + EQUIVALENCE (TQ(1, 71),TQ_CsH ),(TQ(1, 72),TQ_BaH ) + EQUIVALENCE (TQ(1, 73),TQ_YbH ),(TQ(1, 74),TQ_PtH ) + EQUIVALENCE (TQ(1, 75),TQ_AuH ),(TQ(1, 76),TQ_HgH ) + EQUIVALENCE (TQ(1, 77),TQ_TlH ),(TQ(1, 78),TQ_PbH ) + EQUIVALENCE (TQ(1, 79),TQ_BiH ),(TQ(1, 80),TQ_HeHp ) + EQUIVALENCE (TQ(1, 81),TQ_BeHp ),(TQ(1, 82),TQ_CHp ) + EQUIVALENCE (TQ(1, 83),TQ_NHp ),(TQ(1, 84),TQ_OHp ) + EQUIVALENCE (TQ(1, 85),TQ_HFp ),(TQ(1, 86),TQ_NeHp ) + EQUIVALENCE (TQ(1, 87),TQ_MgHp ),(TQ(1, 88),TQ_AlHp ) + EQUIVALENCE (TQ(1, 89),TQ_SiHp ),(TQ(1, 90),TQ_PHp ) + EQUIVALENCE (TQ(1, 91),TQ_SHp ),(TQ(1, 92),TQ_HClp ) + EQUIVALENCE (TQ(1, 93),TQ_ZnHp ),(TQ(1, 94),TQ_HBrp ) + EQUIVALENCE (TQ(1, 95),TQ_CdHp ),(TQ(1, 96),TQ_HgHp ) + EQUIVALENCE (TQ(1, 97),TQ_CHm ),(TQ(1, 98),TQ_OHm ) + EQUIVALENCE (TQ(1, 99),TQ_SiHm ),(TQ(1,100),TQ_HSm ) + EQUIVALENCE (TQ(1,101),TQ_CN ),(TQ(1,102),TQ_CO ) + EQUIVALENCE (TQ(1,103),TQ_CF ),(TQ(1,104),TQ_SiC ) + EQUIVALENCE (TQ(1,105),TQ_CP ),(TQ(1,106),TQ_CS ) + EQUIVALENCE (TQ(1,107),TQ_CCl ),(TQ(1,108),TQ_CSe ) + EQUIVALENCE (TQ(1,109),TQ_CBr ),(TQ(1,110),TQ_RhC ) + EQUIVALENCE (TQ(1,111),TQ_IrC ),(TQ(1,112),TQ_PtC ) + EQUIVALENCE (TQ(1,113),TQ_CNp ),(TQ(1,114),TQ_COp ) + EQUIVALENCE (TQ(1,115),TQ_CNm ),(TQ(1,116),TQ_CSm ) + EQUIVALENCE (TQ(1,117),TQ_BN ),(TQ(1,118),TQ_NO ) + EQUIVALENCE (TQ(1,119),TQ_NF ),(TQ(1,120),TQ_AlN ) + EQUIVALENCE (TQ(1,121),TQ_SiN ),(TQ(1,122),TQ_PN ) + EQUIVALENCE (TQ(1,123),TQ_NS ),(TQ(1,124),TQ_NCl ) + EQUIVALENCE (TQ(1,125),TQ_TiN ),(TQ(1,126),TQ_AsN ) + EQUIVALENCE (TQ(1,127),TQ_SeN ),(TQ(1,128),TQ_ZrN ) + EQUIVALENCE (TQ(1,129),TQ_NOp ),(TQ(1,130),TQ_NSp ) + EQUIVALENCE (TQ(1,131),TQ_LiO ),(TQ(1,132),TQ_BeO ) + EQUIVALENCE (TQ(1,133),TQ_BO ),(TQ(1,134),TQ_FO ) + EQUIVALENCE (TQ(1,135),TQ_NaO ),(TQ(1,136),TQ_MgO ) + EQUIVALENCE (TQ(1,137),TQ_AlO ),(TQ(1,138),TQ_SiO ) + EQUIVALENCE (TQ(1,139),TQ_PO ),(TQ(1,140),TQ_SO ) + EQUIVALENCE (TQ(1,141),TQ_ClO ),(TQ(1,142),TQ_KO ) + EQUIVALENCE (TQ(1,143),TQ_CaO ),(TQ(1,144),TQ_ScO ) + EQUIVALENCE (TQ(1,145),TQ_TiO ),(TQ(1,146),TQ_VO ) + EQUIVALENCE (TQ(1,147),TQ_CrO ),(TQ(1,148),TQ_MnO ) + EQUIVALENCE (TQ(1,149),TQ_FeO ),(TQ(1,150),TQ_NiO ) + EQUIVALENCE (TQ(1,151),TQ_CuO ),(TQ(1,152),TQ_GaO ) + EQUIVALENCE (TQ(1,153),TQ_GeO ),(TQ(1,154),TQ_AsO ) + EQUIVALENCE (TQ(1,155),TQ_SeO ),(TQ(1,156),TQ_BrO ) + EQUIVALENCE (TQ(1,157),TQ_RbO ),(TQ(1,158),TQ_SrO ) + EQUIVALENCE (TQ(1,159),TQ_YO ),(TQ(1,160),TQ_ZrO ) + EQUIVALENCE (TQ(1,161),TQ_NbO ),(TQ(1,162),TQ_InO ) + EQUIVALENCE (TQ(1,163),TQ_SnO ),(TQ(1,164),TQ_SbO ) + EQUIVALENCE (TQ(1,165),TQ_TeO ),(TQ(1,166),TQ_IO ) + EQUIVALENCE (TQ(1,167),TQ_BaO ),(TQ(1,168),TQ_LaO ) + EQUIVALENCE (TQ(1,169),TQ_TbO ),(TQ(1,170),TQ_LuO ) + EQUIVALENCE (TQ(1,171),TQ_HfO ),(TQ(1,172),TQ_TaO ) + EQUIVALENCE (TQ(1,173),TQ_WO ),(TQ(1,174),TQ_PtO ) + EQUIVALENCE (TQ(1,175),TQ_PbO ),(TQ(1,176),TQ_BiO ) + EQUIVALENCE (TQ(1,177),TQ_ThO ),(TQ(1,178),TQ_BOp ) + EQUIVALENCE (TQ(1,179),TQ_SiOp ),(TQ(1,180),TQ_POp ) + EQUIVALENCE (TQ(1,181),TQ_SOp ),(TQ(1,182),TQ_AsOp ) + EQUIVALENCE (TQ(1,183),TQ_TaOp ),(TQ(1,184),TQ_FeOm ) + EQUIVALENCE (TQ(1,185),TQ_LiF ),(TQ(1,186),TQ_BeF ) + EQUIVALENCE (TQ(1,187),TQ_BF ),(TQ(1,188),TQ_NaF ) + EQUIVALENCE (TQ(1,189),TQ_MgF ),(TQ(1,190),TQ_AlF ) + EQUIVALENCE (TQ(1,191),TQ_SiF ),(TQ(1,192),TQ_PF ) + EQUIVALENCE (TQ(1,193),TQ_SF ),(TQ(1,194),TQ_KF ) + EQUIVALENCE (TQ(1,195),TQ_CaF ),(TQ(1,196),TQ_ScF ) + EQUIVALENCE (TQ(1,197),TQ_MnF ),(TQ(1,198),TQ_NiF ) + EQUIVALENCE (TQ(1,199),TQ_CuF ),(TQ(1,200),TQ_ZnF ) + EQUIVALENCE (TQ(1,201),TQ_GaF ),(TQ(1,202),TQ_GeF ) + EQUIVALENCE (TQ(1,203),TQ_AsF ),(TQ(1,204),TQ_SeF ) + EQUIVALENCE (TQ(1,205),TQ_BrF ),(TQ(1,206),TQ_RbF ) + EQUIVALENCE (TQ(1,207),TQ_SrF ),(TQ(1,208),TQ_YF ) + EQUIVALENCE (TQ(1,209),TQ_AgF ),(TQ(1,210),TQ_CdF ) + EQUIVALENCE (TQ(1,211),TQ_InF ),(TQ(1,212),TQ_SnF ) + EQUIVALENCE (TQ(1,213),TQ_SbF ),(TQ(1,214),TQ_IF ) + EQUIVALENCE (TQ(1,215),TQ_CsF ),(TQ(1,216),TQ_BaF ) + EQUIVALENCE (TQ(1,217),TQ_LaF ),(TQ(1,218),TQ_HoF ) + EQUIVALENCE (TQ(1,219),TQ_YbF ),(TQ(1,220),TQ_LuF ) + EQUIVALENCE (TQ(1,221),TQ_HgF ),(TQ(1,222),TQ_TlF ) + EQUIVALENCE (TQ(1,223),TQ_PbF ),(TQ(1,224),TQ_LiNa ) + EQUIVALENCE (TQ(1,225),TQ_AsP ),(TQ(1,226),TQ_SbP ) + EQUIVALENCE (TQ(1,227),TQ_BeS ),(TQ(1,228),TQ_BS ) + EQUIVALENCE (TQ(1,229),TQ_MgS ),(TQ(1,230),TQ_AlS ) + EQUIVALENCE (TQ(1,231),TQ_SiS ),(TQ(1,232),TQ_PS ) + EQUIVALENCE (TQ(1,233),TQ_CaS ),(TQ(1,234),TQ_ScS ) + EQUIVALENCE (TQ(1,235),TQ_TiS ),(TQ(1,236),TQ_CrS ) + EQUIVALENCE (TQ(1,237),TQ_CuS ),(TQ(1,238),TQ_GeS ) + EQUIVALENCE (TQ(1,239),TQ_AsS ),(TQ(1,240),TQ_SeS ) + EQUIVALENCE (TQ(1,241),TQ_SrS ),(TQ(1,242),TQ_YS ) + EQUIVALENCE (TQ(1,243),TQ_SnS ),(TQ(1,244),TQ_TeS ) + EQUIVALENCE (TQ(1,245),TQ_BaS ),(TQ(1,246),TQ_LaS ) + EQUIVALENCE (TQ(1,247),TQ_PbS ),(TQ(1,248),TQ_BiS ) + EQUIVALENCE (TQ(1,249),TQ_LiCl ),(TQ(1,250),TQ_BeCl ) + EQUIVALENCE (TQ(1,251),TQ_BCl ),(TQ(1,252),TQ_NaCl ) + EQUIVALENCE (TQ(1,253),TQ_MgCl ),(TQ(1,254),TQ_AlCl ) + EQUIVALENCE (TQ(1,255),TQ_SiCl ),(TQ(1,256),TQ_PCl ) + EQUIVALENCE (TQ(1,257),TQ_KCl ),(TQ(1,258),TQ_CaCl ) + EQUIVALENCE (TQ(1,259),TQ_ScCl ),(TQ(1,260),TQ_MnCl ) + EQUIVALENCE (TQ(1,261),TQ_FeCl ),(TQ(1,262),TQ_CuCl ) + EQUIVALENCE (TQ(1,263),TQ_ZnCl ),(TQ(1,264),TQ_GaCl ) + EQUIVALENCE (TQ(1,265),TQ_GeCl ),(TQ(1,266),TQ_AsCl ) + EQUIVALENCE (TQ(1,267),TQ_SeCl ),(TQ(1,268),TQ_BrCl ) + EQUIVALENCE (TQ(1,269),TQ_RbCl ),(TQ(1,270),TQ_SrCl ) + EQUIVALENCE (TQ(1,271),TQ_YCl ),(TQ(1,272),TQ_AgCl ) + EQUIVALENCE (TQ(1,273),TQ_CdCl ),(TQ(1,274),TQ_InCl ) + EQUIVALENCE (TQ(1,275),TQ_SnCl ),(TQ(1,276),TQ_SbCl ) + EQUIVALENCE (TQ(1,277),TQ_ICl ),(TQ(1,278),TQ_CsCl ) + EQUIVALENCE (TQ(1,279),TQ_BaCl ),(TQ(1,280),TQ_YbCl ) + EQUIVALENCE (TQ(1,281),TQ_AuCl ),(TQ(1,282),TQ_HgCl ) + EQUIVALENCE (TQ(1,283),TQ_TlCl ),(TQ(1,284),TQ_PbCl ) + EQUIVALENCE (TQ(1,285),TQ_AlSe ),(TQ(1,286),TQ_SiSe ) + EQUIVALENCE (TQ(1,287),TQ_GeSe ),(TQ(1,288),TQ_KBr ) + EQUIVALENCE (TQ(1,289),TQ_SiTe ),(TQ(1,290),TQ_GeTe ) + EQUIVALENCE (TQ(1,291),TQ_KI ) + EQUIVALENCE ( Q(1, 1), Q_H2 ),( Q(1, 2), Q_Li2 ) + EQUIVALENCE ( Q(1, 3), Q_B2 ),( Q(1, 4), Q_C2 ) + EQUIVALENCE ( Q(1, 5), Q_N2 ),( Q(1, 6), Q_O2 ) + EQUIVALENCE ( Q(1, 7), Q_F2 ),( Q(1, 8), Q_Na2 ) + EQUIVALENCE ( Q(1, 9), Q_Mg2 ),( Q(1, 10), Q_Al2 ) + EQUIVALENCE ( Q(1, 11), Q_Si2 ),( Q(1, 12), Q_P2 ) + EQUIVALENCE ( Q(1, 13), Q_S2 ),( Q(1, 14), Q_Cl2 ) + EQUIVALENCE ( Q(1, 15), Q_K2 ),( Q(1, 16), Q_Cu2 ) + EQUIVALENCE ( Q(1, 17), Q_As2 ),( Q(1, 18), Q_Se2 ) + EQUIVALENCE ( Q(1, 19), Q_Sb2 ),( Q(1, 20), Q_Te2 ) + EQUIVALENCE ( Q(1, 21), Q_I2 ),( Q(1, 22), Q_Cs2 ) + EQUIVALENCE ( Q(1, 23), Q_H2p ),( Q(1, 24), Q_He2p ) + EQUIVALENCE ( Q(1, 25), Q_C2p ),( Q(1, 26), Q_N2p ) + EQUIVALENCE ( Q(1, 27), Q_O2p ),( Q(1, 28), Q_Ne2p ) + EQUIVALENCE ( Q(1, 29), Q_P2p ),( Q(1, 30), Q_S2p ) + EQUIVALENCE ( Q(1, 31), Q_H2m ),( Q(1, 32), Q_C2m ) + EQUIVALENCE ( Q(1, 33), Q_LiH ),( Q(1, 34), Q_BeH ) + EQUIVALENCE ( Q(1, 35), Q_BH ),( Q(1, 36), Q_CH ) + EQUIVALENCE ( Q(1, 37), Q_NH ),( Q(1, 38), Q_OH ) + EQUIVALENCE ( Q(1, 39), Q_HF ),( Q(1, 40), Q_NaH ) + EQUIVALENCE ( Q(1, 41), Q_MgH ),( Q(1, 42), Q_AlH ) + EQUIVALENCE ( Q(1, 43), Q_SiH ),( Q(1, 44), Q_PH ) + EQUIVALENCE ( Q(1, 45), Q_HS ),( Q(1, 46), Q_HCl ) + EQUIVALENCE ( Q(1, 47), Q_KH ),( Q(1, 48), Q_CaH ) + EQUIVALENCE ( Q(1, 49), Q_TiH ),( Q(1, 50), Q_CrH ) + EQUIVALENCE ( Q(1, 51), Q_MnH ),( Q(1, 52), Q_FeH ) + EQUIVALENCE ( Q(1, 53), Q_CoH ),( Q(1, 54), Q_NiH ) + EQUIVALENCE ( Q(1, 55), Q_CuH ),( Q(1, 56), Q_ZnH ) + EQUIVALENCE ( Q(1, 57), Q_GaH ),( Q(1, 58), Q_GeH ) + EQUIVALENCE ( Q(1, 59), Q_AsH ),( Q(1, 60), Q_SeH ) + EQUIVALENCE ( Q(1, 61), Q_HBr ),( Q(1, 62), Q_RbH ) + EQUIVALENCE ( Q(1, 63), Q_SrH ),( Q(1, 64), Q_AgH ) + EQUIVALENCE ( Q(1, 65), Q_CdH ),( Q(1, 66), Q_InH ) + EQUIVALENCE ( Q(1, 67), Q_SnH ),( Q(1, 68), Q_SbH ) + EQUIVALENCE ( Q(1, 69), Q_TeH ),( Q(1, 70), Q_HI ) + EQUIVALENCE ( Q(1, 71), Q_CsH ),( Q(1, 72), Q_BaH ) + EQUIVALENCE ( Q(1, 73), Q_YbH ),( Q(1, 74), Q_PtH ) + EQUIVALENCE ( Q(1, 75), Q_AuH ),( Q(1, 76), Q_HgH ) + EQUIVALENCE ( Q(1, 77), Q_TlH ),( Q(1, 78), Q_PbH ) + EQUIVALENCE ( Q(1, 79), Q_BiH ),( Q(1, 80), Q_HeHp ) + EQUIVALENCE ( Q(1, 81), Q_BeHp ),( Q(1, 82), Q_CHp ) + EQUIVALENCE ( Q(1, 83), Q_NHp ),( Q(1, 84), Q_OHp ) + EQUIVALENCE ( Q(1, 85), Q_HFp ),( Q(1, 86), Q_NeHp ) + EQUIVALENCE ( Q(1, 87), Q_MgHp ),( Q(1, 88), Q_AlHp ) + EQUIVALENCE ( Q(1, 89), Q_SiHp ),( Q(1, 90), Q_PHp ) + EQUIVALENCE ( Q(1, 91), Q_SHp ),( Q(1, 92), Q_HClp ) + EQUIVALENCE ( Q(1, 93), Q_ZnHp ),( Q(1, 94), Q_HBrp ) + EQUIVALENCE ( Q(1, 95), Q_CdHp ),( Q(1, 96), Q_HgHp ) + EQUIVALENCE ( Q(1, 97), Q_CHm ),( Q(1, 98), Q_OHm ) + EQUIVALENCE ( Q(1, 99), Q_SiHm ),( Q(1,100), Q_HSm ) + EQUIVALENCE ( Q(1,101), Q_CN ),( Q(1,102), Q_CO ) + EQUIVALENCE ( Q(1,103), Q_CF ),( Q(1,104), Q_SiC ) + EQUIVALENCE ( Q(1,105), Q_CP ),( Q(1,106), Q_CS ) + EQUIVALENCE ( Q(1,107), Q_CCl ),( Q(1,108), Q_CSe ) + EQUIVALENCE ( Q(1,109), Q_CBr ),( Q(1,110), Q_RhC ) + EQUIVALENCE ( Q(1,111), Q_IrC ),( Q(1,112), Q_PtC ) + EQUIVALENCE ( Q(1,113), Q_CNp ),( Q(1,114), Q_COp ) + EQUIVALENCE ( Q(1,115), Q_CNm ),( Q(1,116), Q_CSm ) + EQUIVALENCE ( Q(1,117), Q_BN ),( Q(1,118), Q_NO ) + EQUIVALENCE ( Q(1,119), Q_NF ),( Q(1,120), Q_AlN ) + EQUIVALENCE ( Q(1,121), Q_SiN ),( Q(1,122), Q_PN ) + EQUIVALENCE ( Q(1,123), Q_NS ),( Q(1,124), Q_NCl ) + EQUIVALENCE ( Q(1,125), Q_TiN ),( Q(1,126), Q_AsN ) + EQUIVALENCE ( Q(1,127), Q_SeN ),( Q(1,128), Q_ZrN ) + EQUIVALENCE ( Q(1,129), Q_NOp ),( Q(1,130), Q_NSp ) + EQUIVALENCE ( Q(1,131), Q_LiO ),( Q(1,132), Q_BeO ) + EQUIVALENCE ( Q(1,133), Q_BO ),( Q(1,134), Q_FO ) + EQUIVALENCE ( Q(1,135), Q_NaO ),( Q(1,136), Q_MgO ) + EQUIVALENCE ( Q(1,137), Q_AlO ),( Q(1,138), Q_SiO ) + EQUIVALENCE ( Q(1,139), Q_PO ),( Q(1,140), Q_SO ) + EQUIVALENCE ( Q(1,141), Q_ClO ),( Q(1,142), Q_KO ) + EQUIVALENCE ( Q(1,143), Q_CaO ),( Q(1,144), Q_ScO ) + EQUIVALENCE ( Q(1,145), Q_TiO ),( Q(1,146), Q_VO ) + EQUIVALENCE ( Q(1,147), Q_CrO ),( Q(1,148), Q_MnO ) + EQUIVALENCE ( Q(1,149), Q_FeO ),( Q(1,150), Q_NiO ) + EQUIVALENCE ( Q(1,151), Q_CuO ),( Q(1,152), Q_GaO ) + EQUIVALENCE ( Q(1,153), Q_GeO ),( Q(1,154), Q_AsO ) + EQUIVALENCE ( Q(1,155), Q_SeO ),( Q(1,156), Q_BrO ) + EQUIVALENCE ( Q(1,157), Q_RbO ),( Q(1,158), Q_SrO ) + EQUIVALENCE ( Q(1,159), Q_YO ),( Q(1,160), Q_ZrO ) + EQUIVALENCE ( Q(1,161), Q_NbO ),( Q(1,162), Q_InO ) + EQUIVALENCE ( Q(1,163), Q_SnO ),( Q(1,164), Q_SbO ) + EQUIVALENCE ( Q(1,165), Q_TeO ),( Q(1,166), Q_IO ) + EQUIVALENCE ( Q(1,167), Q_BaO ),( Q(1,168), Q_LaO ) + EQUIVALENCE ( Q(1,169), Q_TbO ),( Q(1,170), Q_LuO ) + EQUIVALENCE ( Q(1,171), Q_HfO ),( Q(1,172), Q_TaO ) + EQUIVALENCE ( Q(1,173), Q_WO ),( Q(1,174), Q_PtO ) + EQUIVALENCE ( Q(1,175), Q_PbO ),( Q(1,176), Q_BiO ) + EQUIVALENCE ( Q(1,177), Q_ThO ),( Q(1,178), Q_BOp ) + EQUIVALENCE ( Q(1,179), Q_SiOp ),( Q(1,180), Q_POp ) + EQUIVALENCE ( Q(1,181), Q_SOp ),( Q(1,182), Q_AsOp ) + EQUIVALENCE ( Q(1,183), Q_TaOp ),( Q(1,184), Q_FeOm ) + EQUIVALENCE ( Q(1,185), Q_LiF ),( Q(1,186), Q_BeF ) + EQUIVALENCE ( Q(1,187), Q_BF ),( Q(1,188), Q_NaF ) + EQUIVALENCE ( Q(1,189), Q_MgF ),( Q(1,190), Q_AlF ) + EQUIVALENCE ( Q(1,191), Q_SiF ),( Q(1,192), Q_PF ) + EQUIVALENCE ( Q(1,193), Q_SF ),( Q(1,194), Q_KF ) + EQUIVALENCE ( Q(1,195), Q_CaF ),( Q(1,196), Q_ScF ) + EQUIVALENCE ( Q(1,197), Q_MnF ),( Q(1,198), Q_NiF ) + EQUIVALENCE ( Q(1,199), Q_CuF ),( Q(1,200), Q_ZnF ) + EQUIVALENCE ( Q(1,201), Q_GaF ),( Q(1,202), Q_GeF ) + EQUIVALENCE ( Q(1,203), Q_AsF ),( Q(1,204), Q_SeF ) + EQUIVALENCE ( Q(1,205), Q_BrF ),( Q(1,206), Q_RbF ) + EQUIVALENCE ( Q(1,207), Q_SrF ),( Q(1,208), Q_YF ) + EQUIVALENCE ( Q(1,209), Q_AgF ),( Q(1,210), Q_CdF ) + EQUIVALENCE ( Q(1,211), Q_InF ),( Q(1,212), Q_SnF ) + EQUIVALENCE ( Q(1,213), Q_SbF ),( Q(1,214), Q_IF ) + EQUIVALENCE ( Q(1,215), Q_CsF ),( Q(1,216), Q_BaF ) + EQUIVALENCE ( Q(1,217), Q_LaF ),( Q(1,218), Q_HoF ) + EQUIVALENCE ( Q(1,219), Q_YbF ),( Q(1,220), Q_LuF ) + EQUIVALENCE ( Q(1,221), Q_HgF ),( Q(1,222), Q_TlF ) + EQUIVALENCE ( Q(1,223), Q_PbF ),( Q(1,224), Q_LiNa ) + EQUIVALENCE ( Q(1,225), Q_AsP ),( Q(1,226), Q_SbP ) + EQUIVALENCE ( Q(1,227), Q_BeS ),( Q(1,228), Q_BS ) + EQUIVALENCE ( Q(1,229), Q_MgS ),( Q(1,230), Q_AlS ) + EQUIVALENCE ( Q(1,231), Q_SiS ),( Q(1,232), Q_PS ) + EQUIVALENCE ( Q(1,233), Q_CaS ),( Q(1,234), Q_ScS ) + EQUIVALENCE ( Q(1,235), Q_TiS ),( Q(1,236), Q_CrS ) + EQUIVALENCE ( Q(1,237), Q_CuS ),( Q(1,238), Q_GeS ) + EQUIVALENCE ( Q(1,239), Q_AsS ),( Q(1,240), Q_SeS ) + EQUIVALENCE ( Q(1,241), Q_SrS ),( Q(1,242), Q_YS ) + EQUIVALENCE ( Q(1,243), Q_SnS ),( Q(1,244), Q_TeS ) + EQUIVALENCE ( Q(1,245), Q_BaS ),( Q(1,246), Q_LaS ) + EQUIVALENCE ( Q(1,247), Q_PbS ),( Q(1,248), Q_BiS ) + EQUIVALENCE ( Q(1,249), Q_LiCl ),( Q(1,250), Q_BeCl ) + EQUIVALENCE ( Q(1,251), Q_BCl ),( Q(1,252), Q_NaCl ) + EQUIVALENCE ( Q(1,253), Q_MgCl ),( Q(1,254), Q_AlCl ) + EQUIVALENCE ( Q(1,255), Q_SiCl ),( Q(1,256), Q_PCl ) + EQUIVALENCE ( Q(1,257), Q_KCl ),( Q(1,258), Q_CaCl ) + EQUIVALENCE ( Q(1,259), Q_ScCl ),( Q(1,260), Q_MnCl ) + EQUIVALENCE ( Q(1,261), Q_FeCl ),( Q(1,262), Q_CuCl ) + EQUIVALENCE ( Q(1,263), Q_ZnCl ),( Q(1,264), Q_GaCl ) + EQUIVALENCE ( Q(1,265), Q_GeCl ),( Q(1,266), Q_AsCl ) + EQUIVALENCE ( Q(1,267), Q_SeCl ),( Q(1,268), Q_BrCl ) + EQUIVALENCE ( Q(1,269), Q_RbCl ),( Q(1,270), Q_SrCl ) + EQUIVALENCE ( Q(1,271), Q_YCl ),( Q(1,272), Q_AgCl ) + EQUIVALENCE ( Q(1,273), Q_CdCl ),( Q(1,274), Q_InCl ) + EQUIVALENCE ( Q(1,275), Q_SnCl ),( Q(1,276), Q_SbCl ) + EQUIVALENCE ( Q(1,277), Q_ICl ),( Q(1,278), Q_CsCl ) + EQUIVALENCE ( Q(1,279), Q_BaCl ),( Q(1,280), Q_YbCl ) + EQUIVALENCE ( Q(1,281), Q_AuCl ),( Q(1,282), Q_HgCl ) + EQUIVALENCE ( Q(1,283), Q_TlCl ),( Q(1,284), Q_PbCl ) + EQUIVALENCE ( Q(1,285), Q_AlSe ),( Q(1,286), Q_SiSe ) + EQUIVALENCE ( Q(1,287), Q_GeSe ),( Q(1,288), Q_KBr ) + EQUIVALENCE ( Q(1,289), Q_SiTe ),( Q(1,290), Q_GeTe ) + EQUIVALENCE ( Q(1,291), Q_KI ) + EQUIVALENCE (TK(1, 1),TK_H2 ),(TK(1, 2),TK_Li2 ) + EQUIVALENCE (TK(1, 3),TK_B2 ),(TK(1, 4),TK_C2 ) + EQUIVALENCE (TK(1, 5),TK_N2 ),(TK(1, 6),TK_O2 ) + EQUIVALENCE (TK(1, 7),TK_F2 ),(TK(1, 8),TK_Na2 ) + EQUIVALENCE (TK(1, 9),TK_Mg2 ),(TK(1, 10),TK_Al2 ) + EQUIVALENCE (TK(1, 11),TK_Si2 ),(TK(1, 12),TK_P2 ) + EQUIVALENCE (TK(1, 13),TK_S2 ),(TK(1, 14),TK_Cl2 ) + EQUIVALENCE (TK(1, 15),TK_K2 ),(TK(1, 16),TK_Cu2 ) + EQUIVALENCE (TK(1, 17),TK_As2 ),(TK(1, 18),TK_Se2 ) + EQUIVALENCE (TK(1, 19),TK_Sb2 ),(TK(1, 20),TK_Te2 ) + EQUIVALENCE (TK(1, 21),TK_I2 ),(TK(1, 22),TK_Cs2 ) + EQUIVALENCE (TK(1, 23),TK_H2p ),(TK(1, 24),TK_He2p ) + EQUIVALENCE (TK(1, 25),TK_C2p ),(TK(1, 26),TK_N2p ) + EQUIVALENCE (TK(1, 27),TK_O2p ),(TK(1, 28),TK_Ne2p ) + EQUIVALENCE (TK(1, 29),TK_P2p ),(TK(1, 30),TK_S2p ) + EQUIVALENCE (TK(1, 31),TK_H2m ),(TK(1, 32),TK_C2m ) + EQUIVALENCE (TK(1, 33),TK_LiH ),(TK(1, 34),TK_BeH ) + EQUIVALENCE (TK(1, 35),TK_BH ),(TK(1, 36),TK_CH ) + EQUIVALENCE (TK(1, 37),TK_NH ),(TK(1, 38),TK_OH ) + EQUIVALENCE (TK(1, 39),TK_HF ),(TK(1, 40),TK_NaH ) + EQUIVALENCE (TK(1, 41),TK_MgH ),(TK(1, 42),TK_AlH ) + EQUIVALENCE (TK(1, 43),TK_SiH ),(TK(1, 44),TK_PH ) + EQUIVALENCE (TK(1, 45),TK_HS ),(TK(1, 46),TK_HCl ) + EQUIVALENCE (TK(1, 47),TK_KH ),(TK(1, 48),TK_CaH ) + EQUIVALENCE (TK(1, 49),TK_TiH ),(TK(1, 50),TK_CrH ) + EQUIVALENCE (TK(1, 51),TK_MnH ),(TK(1, 52),TK_FeH ) + EQUIVALENCE (TK(1, 53),TK_CoH ),(TK(1, 54),TK_NiH ) + EQUIVALENCE (TK(1, 55),TK_CuH ),(TK(1, 56),TK_ZnH ) + EQUIVALENCE (TK(1, 57),TK_GaH ),(TK(1, 58),TK_GeH ) + EQUIVALENCE (TK(1, 59),TK_AsH ),(TK(1, 60),TK_SeH ) + EQUIVALENCE (TK(1, 61),TK_HBr ),(TK(1, 62),TK_RbH ) + EQUIVALENCE (TK(1, 63),TK_SrH ),(TK(1, 64),TK_AgH ) + EQUIVALENCE (TK(1, 65),TK_CdH ),(TK(1, 66),TK_InH ) + EQUIVALENCE (TK(1, 67),TK_SnH ),(TK(1, 68),TK_SbH ) + EQUIVALENCE (TK(1, 69),TK_TeH ),(TK(1, 70),TK_HI ) + EQUIVALENCE (TK(1, 71),TK_CsH ),(TK(1, 72),TK_BaH ) + EQUIVALENCE (TK(1, 73),TK_YbH ),(TK(1, 74),TK_PtH ) + EQUIVALENCE (TK(1, 75),TK_AuH ),(TK(1, 76),TK_HgH ) + EQUIVALENCE (TK(1, 77),TK_TlH ),(TK(1, 78),TK_PbH ) + EQUIVALENCE (TK(1, 79),TK_BiH ),(TK(1, 80),TK_HeHp ) + EQUIVALENCE (TK(1, 81),TK_BeHp ),(TK(1, 82),TK_CHp ) + EQUIVALENCE (TK(1, 83),TK_NHp ),(TK(1, 84),TK_OHp ) + EQUIVALENCE (TK(1, 85),TK_HFp ),(TK(1, 86),TK_NeHp ) + EQUIVALENCE (TK(1, 87),TK_MgHp ),(TK(1, 88),TK_AlHp ) + EQUIVALENCE (TK(1, 89),TK_SiHp ),(TK(1, 90),TK_PHp ) + EQUIVALENCE (TK(1, 91),TK_SHp ),(TK(1, 92),TK_HClp ) + EQUIVALENCE (TK(1, 93),TK_ZnHp ),(TK(1, 94),TK_HBrp ) + EQUIVALENCE (TK(1, 95),TK_CdHp ),(TK(1, 96),TK_HgHp ) + EQUIVALENCE (TK(1, 97),TK_CHm ),(TK(1, 98),TK_OHm ) + EQUIVALENCE (TK(1, 99),TK_SiHm ),(TK(1,100),TK_HSm ) + EQUIVALENCE (TK(1,101),TK_CN ),(TK(1,102),TK_CO ) + EQUIVALENCE (TK(1,103),TK_CF ),(TK(1,104),TK_SiC ) + EQUIVALENCE (TK(1,105),TK_CP ),(TK(1,106),TK_CS ) + EQUIVALENCE (TK(1,107),TK_CCl ),(TK(1,108),TK_CSe ) + EQUIVALENCE (TK(1,109),TK_CBr ),(TK(1,110),TK_RhC ) + EQUIVALENCE (TK(1,111),TK_IrC ),(TK(1,112),TK_PtC ) + EQUIVALENCE (TK(1,113),TK_CNp ),(TK(1,114),TK_COp ) + EQUIVALENCE (TK(1,115),TK_CNm ),(TK(1,116),TK_CSm ) + EQUIVALENCE (TK(1,117),TK_BN ),(TK(1,118),TK_NO ) + EQUIVALENCE (TK(1,119),TK_NF ),(TK(1,120),TK_AlN ) + EQUIVALENCE (TK(1,121),TK_SiN ),(TK(1,122),TK_PN ) + EQUIVALENCE (TK(1,123),TK_NS ),(TK(1,124),TK_NCl ) + EQUIVALENCE (TK(1,125),TK_TiN ),(TK(1,126),TK_AsN ) + EQUIVALENCE (TK(1,127),TK_SeN ),(TK(1,128),TK_ZrN ) + EQUIVALENCE (TK(1,129),TK_NOp ),(TK(1,130),TK_NSp ) + EQUIVALENCE (TK(1,131),TK_LiO ),(TK(1,132),TK_BeO ) + EQUIVALENCE (TK(1,133),TK_BO ),(TK(1,134),TK_FO ) + EQUIVALENCE (TK(1,135),TK_NaO ),(TK(1,136),TK_MgO ) + EQUIVALENCE (TK(1,137),TK_AlO ),(TK(1,138),TK_SiO ) + EQUIVALENCE (TK(1,139),TK_PO ),(TK(1,140),TK_SO ) + EQUIVALENCE (TK(1,141),TK_ClO ),(TK(1,142),TK_KO ) + EQUIVALENCE (TK(1,143),TK_CaO ),(TK(1,144),TK_ScO ) + EQUIVALENCE (TK(1,145),TK_TiO ),(TK(1,146),TK_VO ) + EQUIVALENCE (TK(1,147),TK_CrO ),(TK(1,148),TK_MnO ) + EQUIVALENCE (TK(1,149),TK_FeO ),(TK(1,150),TK_NiO ) + EQUIVALENCE (TK(1,151),TK_CuO ),(TK(1,152),TK_GaO ) + EQUIVALENCE (TK(1,153),TK_GeO ),(TK(1,154),TK_AsO ) + EQUIVALENCE (TK(1,155),TK_SeO ),(TK(1,156),TK_BrO ) + EQUIVALENCE (TK(1,157),TK_RbO ),(TK(1,158),TK_SrO ) + EQUIVALENCE (TK(1,159),TK_YO ),(TK(1,160),TK_ZrO ) + EQUIVALENCE (TK(1,161),TK_NbO ),(TK(1,162),TK_InO ) + EQUIVALENCE (TK(1,163),TK_SnO ),(TK(1,164),TK_SbO ) + EQUIVALENCE (TK(1,165),TK_TeO ),(TK(1,166),TK_IO ) + EQUIVALENCE (TK(1,167),TK_BaO ),(TK(1,168),TK_LaO ) + EQUIVALENCE (TK(1,169),TK_TbO ),(TK(1,170),TK_LuO ) + EQUIVALENCE (TK(1,171),TK_HfO ),(TK(1,172),TK_TaO ) + EQUIVALENCE (TK(1,173),TK_WO ),(TK(1,174),TK_PtO ) + EQUIVALENCE (TK(1,175),TK_PbO ),(TK(1,176),TK_BiO ) + EQUIVALENCE (TK(1,177),TK_ThO ),(TK(1,178),TK_BOp ) + EQUIVALENCE (TK(1,179),TK_SiOp ),(TK(1,180),TK_POp ) + EQUIVALENCE (TK(1,181),TK_SOp ),(TK(1,182),TK_AsOp ) + EQUIVALENCE (TK(1,183),TK_TaOp ),(TK(1,184),TK_FeOm ) + EQUIVALENCE (TK(1,185),TK_LiF ),(TK(1,186),TK_BeF ) + EQUIVALENCE (TK(1,187),TK_BF ),(TK(1,188),TK_NaF ) + EQUIVALENCE (TK(1,189),TK_MgF ),(TK(1,190),TK_AlF ) + EQUIVALENCE (TK(1,191),TK_SiF ),(TK(1,192),TK_PF ) + EQUIVALENCE (TK(1,193),TK_SF ),(TK(1,194),TK_KF ) + EQUIVALENCE (TK(1,195),TK_CaF ),(TK(1,196),TK_ScF ) + EQUIVALENCE (TK(1,197),TK_MnF ),(TK(1,198),TK_NiF ) + EQUIVALENCE (TK(1,199),TK_CuF ),(TK(1,200),TK_ZnF ) + EQUIVALENCE (TK(1,201),TK_GaF ),(TK(1,202),TK_GeF ) + EQUIVALENCE (TK(1,203),TK_AsF ),(TK(1,204),TK_SeF ) + EQUIVALENCE (TK(1,205),TK_BrF ),(TK(1,206),TK_RbF ) + EQUIVALENCE (TK(1,207),TK_SrF ),(TK(1,208),TK_YF ) + EQUIVALENCE (TK(1,209),TK_AgF ),(TK(1,210),TK_CdF ) + EQUIVALENCE (TK(1,211),TK_InF ),(TK(1,212),TK_SnF ) + EQUIVALENCE (TK(1,213),TK_SbF ),(TK(1,214),TK_IF ) + EQUIVALENCE (TK(1,215),TK_CsF ),(TK(1,216),TK_BaF ) + EQUIVALENCE (TK(1,217),TK_LaF ),(TK(1,218),TK_HoF ) + EQUIVALENCE (TK(1,219),TK_YbF ),(TK(1,220),TK_LuF ) + EQUIVALENCE (TK(1,221),TK_HgF ),(TK(1,222),TK_TlF ) + EQUIVALENCE (TK(1,223),TK_PbF ),(TK(1,224),TK_LiNa ) + EQUIVALENCE (TK(1,225),TK_AsP ),(TK(1,226),TK_SbP ) + EQUIVALENCE (TK(1,227),TK_BeS ),(TK(1,228),TK_BS ) + EQUIVALENCE (TK(1,229),TK_MgS ),(TK(1,230),TK_AlS ) + EQUIVALENCE (TK(1,231),TK_SiS ),(TK(1,232),TK_PS ) + EQUIVALENCE (TK(1,233),TK_CaS ),(TK(1,234),TK_ScS ) + EQUIVALENCE (TK(1,235),TK_TiS ),(TK(1,236),TK_CrS ) + EQUIVALENCE (TK(1,237),TK_CuS ),(TK(1,238),TK_GeS ) + EQUIVALENCE (TK(1,239),TK_AsS ),(TK(1,240),TK_SeS ) + EQUIVALENCE (TK(1,241),TK_SrS ),(TK(1,242),TK_YS ) + EQUIVALENCE (TK(1,243),TK_SnS ),(TK(1,244),TK_TeS ) + EQUIVALENCE (TK(1,245),TK_BaS ),(TK(1,246),TK_LaS ) + EQUIVALENCE (TK(1,247),TK_PbS ),(TK(1,248),TK_BiS ) + EQUIVALENCE (TK(1,249),TK_LiCl ),(TK(1,250),TK_BeCl ) + EQUIVALENCE (TK(1,251),TK_BCl ),(TK(1,252),TK_NaCl ) + EQUIVALENCE (TK(1,253),TK_MgCl ),(TK(1,254),TK_AlCl ) + EQUIVALENCE (TK(1,255),TK_SiCl ),(TK(1,256),TK_PCl ) + EQUIVALENCE (TK(1,257),TK_KCl ),(TK(1,258),TK_CaCl ) + EQUIVALENCE (TK(1,259),TK_ScCl ),(TK(1,260),TK_MnCl ) + EQUIVALENCE (TK(1,261),TK_FeCl ),(TK(1,262),TK_CuCl ) + EQUIVALENCE (TK(1,263),TK_ZnCl ),(TK(1,264),TK_GaCl ) + EQUIVALENCE (TK(1,265),TK_GeCl ),(TK(1,266),TK_AsCl ) + EQUIVALENCE (TK(1,267),TK_SeCl ),(TK(1,268),TK_BrCl ) + EQUIVALENCE (TK(1,269),TK_RbCl ),(TK(1,270),TK_SrCl ) + EQUIVALENCE (TK(1,271),TK_YCl ),(TK(1,272),TK_AgCl ) + EQUIVALENCE (TK(1,273),TK_CdCl ),(TK(1,274),TK_InCl ) + EQUIVALENCE (TK(1,275),TK_SnCl ),(TK(1,276),TK_SbCl ) + EQUIVALENCE (TK(1,277),TK_ICl ),(TK(1,278),TK_CsCl ) + EQUIVALENCE (TK(1,279),TK_BaCl ),(TK(1,280),TK_YbCl ) + EQUIVALENCE (TK(1,281),TK_AuCl ),(TK(1,282),TK_HgCl ) + EQUIVALENCE (TK(1,283),TK_TlCl ),(TK(1,284),TK_PbCl ) + EQUIVALENCE (TK(1,285),TK_AlSe ),(TK(1,286),TK_SiSe ) + EQUIVALENCE (TK(1,287),TK_GeSe ),(TK(1,288),TK_KBr ) + EQUIVALENCE (TK(1,289),TK_SiTe ),(TK(1,290),TK_GeTe ) + EQUIVALENCE (TK(1,291),TK_KI ) + EQUIVALENCE ( K(1, 1), K_H2 ),( K(1, 2), K_Li2 ) + EQUIVALENCE ( K(1, 3), K_B2 ),( K(1, 4), K_C2 ) + EQUIVALENCE ( K(1, 5), K_N2 ),( K(1, 6), K_O2 ) + EQUIVALENCE ( K(1, 7), K_F2 ),( K(1, 8), K_Na2 ) + EQUIVALENCE ( K(1, 9), K_Mg2 ),( K(1, 10), K_Al2 ) + EQUIVALENCE ( K(1, 11), K_Si2 ),( K(1, 12), K_P2 ) + EQUIVALENCE ( K(1, 13), K_S2 ),( K(1, 14), K_Cl2 ) + EQUIVALENCE ( K(1, 15), K_K2 ),( K(1, 16), K_Cu2 ) + EQUIVALENCE ( K(1, 17), K_As2 ),( K(1, 18), K_Se2 ) + EQUIVALENCE ( K(1, 19), K_Sb2 ),( K(1, 20), K_Te2 ) + EQUIVALENCE ( K(1, 21), K_I2 ),( K(1, 22), K_Cs2 ) + EQUIVALENCE ( K(1, 23), K_H2p ),( K(1, 24), K_He2p ) + EQUIVALENCE ( K(1, 25), K_C2p ),( K(1, 26), K_N2p ) + EQUIVALENCE ( K(1, 27), K_O2p ),( K(1, 28), K_Ne2p ) + EQUIVALENCE ( K(1, 29), K_P2p ),( K(1, 30), K_S2p ) + EQUIVALENCE ( K(1, 31), K_H2m ),( K(1, 32), K_C2m ) + EQUIVALENCE ( K(1, 33), K_LiH ),( K(1, 34), K_BeH ) + EQUIVALENCE ( K(1, 35), K_BH ),( K(1, 36), K_CH ) + EQUIVALENCE ( K(1, 37), K_NH ),( K(1, 38), K_OH ) + EQUIVALENCE ( K(1, 39), K_HF ),( K(1, 40), K_NaH ) + EQUIVALENCE ( K(1, 41), K_MgH ),( K(1, 42), K_AlH ) + EQUIVALENCE ( K(1, 43), K_SiH ),( K(1, 44), K_PH ) + EQUIVALENCE ( K(1, 45), K_HS ),( K(1, 46), K_HCl ) + EQUIVALENCE ( K(1, 47), K_KH ),( K(1, 48), K_CaH ) + EQUIVALENCE ( K(1, 49), K_TiH ),( K(1, 50), K_CrH ) + EQUIVALENCE ( K(1, 51), K_MnH ),( K(1, 52), K_FeH ) + EQUIVALENCE ( K(1, 53), K_CoH ),( K(1, 54), K_NiH ) + EQUIVALENCE ( K(1, 55), K_CuH ),( K(1, 56), K_ZnH ) + EQUIVALENCE ( K(1, 57), K_GaH ),( K(1, 58), K_GeH ) + EQUIVALENCE ( K(1, 59), K_AsH ),( K(1, 60), K_SeH ) + EQUIVALENCE ( K(1, 61), K_HBr ),( K(1, 62), K_RbH ) + EQUIVALENCE ( K(1, 63), K_SrH ),( K(1, 64), K_AgH ) + EQUIVALENCE ( K(1, 65), K_CdH ),( K(1, 66), K_InH ) + EQUIVALENCE ( K(1, 67), K_SnH ),( K(1, 68), K_SbH ) + EQUIVALENCE ( K(1, 69), K_TeH ),( K(1, 70), K_HI ) + EQUIVALENCE ( K(1, 71), K_CsH ),( K(1, 72), K_BaH ) + EQUIVALENCE ( K(1, 73), K_YbH ),( K(1, 74), K_PtH ) + EQUIVALENCE ( K(1, 75), K_AuH ),( K(1, 76), K_HgH ) + EQUIVALENCE ( K(1, 77), K_TlH ),( K(1, 78), K_PbH ) + EQUIVALENCE ( K(1, 79), K_BiH ),( K(1, 80), K_HeHp ) + EQUIVALENCE ( K(1, 81), K_BeHp ),( K(1, 82), K_CHp ) + EQUIVALENCE ( K(1, 83), K_NHp ),( K(1, 84), K_OHp ) + EQUIVALENCE ( K(1, 85), K_HFp ),( K(1, 86), K_NeHp ) + EQUIVALENCE ( K(1, 87), K_MgHp ),( K(1, 88), K_AlHp ) + EQUIVALENCE ( K(1, 89), K_SiHp ),( K(1, 90), K_PHp ) + EQUIVALENCE ( K(1, 91), K_SHp ),( K(1, 92), K_HClp ) + EQUIVALENCE ( K(1, 93), K_ZnHp ),( K(1, 94), K_HBrp ) + EQUIVALENCE ( K(1, 95), K_CdHp ),( K(1, 96), K_HgHp ) + EQUIVALENCE ( K(1, 97), K_CHm ),( K(1, 98), K_OHm ) + EQUIVALENCE ( K(1, 99), K_SiHm ),( K(1,100), K_HSm ) + EQUIVALENCE ( K(1,101), K_CN ),( K(1,102), K_CO ) + EQUIVALENCE ( K(1,103), K_CF ),( K(1,104), K_SiC ) + EQUIVALENCE ( K(1,105), K_CP ),( K(1,106), K_CS ) + EQUIVALENCE ( K(1,107), K_CCl ),( K(1,108), K_CSe ) + EQUIVALENCE ( K(1,109), K_CBr ),( K(1,110), K_RhC ) + EQUIVALENCE ( K(1,111), K_IrC ),( K(1,112), K_PtC ) + EQUIVALENCE ( K(1,113), K_CNp ),( K(1,114), K_COp ) + EQUIVALENCE ( K(1,115), K_CNm ),( K(1,116), K_CSm ) + EQUIVALENCE ( K(1,117), K_BN ),( K(1,118), K_NO ) + EQUIVALENCE ( K(1,119), K_NF ),( K(1,120), K_AlN ) + EQUIVALENCE ( K(1,121), K_SiN ),( K(1,122), K_PN ) + EQUIVALENCE ( K(1,123), K_NS ),( K(1,124), K_NCl ) + EQUIVALENCE ( K(1,125), K_TiN ),( K(1,126), K_AsN ) + EQUIVALENCE ( K(1,127), K_SeN ),( K(1,128), K_ZrN ) + EQUIVALENCE ( K(1,129), K_NOp ),( K(1,130), K_NSp ) + EQUIVALENCE ( K(1,131), K_LiO ),( K(1,132), K_BeO ) + EQUIVALENCE ( K(1,133), K_BO ),( K(1,134), K_FO ) + EQUIVALENCE ( K(1,135), K_NaO ),( K(1,136), K_MgO ) + EQUIVALENCE ( K(1,137), K_AlO ),( K(1,138), K_SiO ) + EQUIVALENCE ( K(1,139), K_PO ),( K(1,140), K_SO ) + EQUIVALENCE ( K(1,141), K_ClO ),( K(1,142), K_KO ) + EQUIVALENCE ( K(1,143), K_CaO ),( K(1,144), K_ScO ) + EQUIVALENCE ( K(1,145), K_TiO ),( K(1,146), K_VO ) + EQUIVALENCE ( K(1,147), K_CrO ),( K(1,148), K_MnO ) + EQUIVALENCE ( K(1,149), K_FeO ),( K(1,150), K_NiO ) + EQUIVALENCE ( K(1,151), K_CuO ),( K(1,152), K_GaO ) + EQUIVALENCE ( K(1,153), K_GeO ),( K(1,154), K_AsO ) + EQUIVALENCE ( K(1,155), K_SeO ),( K(1,156), K_BrO ) + EQUIVALENCE ( K(1,157), K_RbO ),( K(1,158), K_SrO ) + EQUIVALENCE ( K(1,159), K_YO ),( K(1,160), K_ZrO ) + EQUIVALENCE ( K(1,161), K_NbO ),( K(1,162), K_InO ) + EQUIVALENCE ( K(1,163), K_SnO ),( K(1,164), K_SbO ) + EQUIVALENCE ( K(1,165), K_TeO ),( K(1,166), K_IO ) + EQUIVALENCE ( K(1,167), K_BaO ),( K(1,168), K_LaO ) + EQUIVALENCE ( K(1,169), K_TbO ),( K(1,170), K_LuO ) + EQUIVALENCE ( K(1,171), K_HfO ),( K(1,172), K_TaO ) + EQUIVALENCE ( K(1,173), K_WO ),( K(1,174), K_PtO ) + EQUIVALENCE ( K(1,175), K_PbO ),( K(1,176), K_BiO ) + EQUIVALENCE ( K(1,177), K_ThO ),( K(1,178), K_BOp ) + EQUIVALENCE ( K(1,179), K_SiOp ),( K(1,180), K_POp ) + EQUIVALENCE ( K(1,181), K_SOp ),( K(1,182), K_AsOp ) + EQUIVALENCE ( K(1,183), K_TaOp ),( K(1,184), K_FeOm ) + EQUIVALENCE ( K(1,185), K_LiF ),( K(1,186), K_BeF ) + EQUIVALENCE ( K(1,187), K_BF ),( K(1,188), K_NaF ) + EQUIVALENCE ( K(1,189), K_MgF ),( K(1,190), K_AlF ) + EQUIVALENCE ( K(1,191), K_SiF ),( K(1,192), K_PF ) + EQUIVALENCE ( K(1,193), K_SF ),( K(1,194), K_KF ) + EQUIVALENCE ( K(1,195), K_CaF ),( K(1,196), K_ScF ) + EQUIVALENCE ( K(1,197), K_MnF ),( K(1,198), K_NiF ) + EQUIVALENCE ( K(1,199), K_CuF ),( K(1,200), K_ZnF ) + EQUIVALENCE ( K(1,201), K_GaF ),( K(1,202), K_GeF ) + EQUIVALENCE ( K(1,203), K_AsF ),( K(1,204), K_SeF ) + EQUIVALENCE ( K(1,205), K_BrF ),( K(1,206), K_RbF ) + EQUIVALENCE ( K(1,207), K_SrF ),( K(1,208), K_YF ) + EQUIVALENCE ( K(1,209), K_AgF ),( K(1,210), K_CdF ) + EQUIVALENCE ( K(1,211), K_InF ),( K(1,212), K_SnF ) + EQUIVALENCE ( K(1,213), K_SbF ),( K(1,214), K_IF ) + EQUIVALENCE ( K(1,215), K_CsF ),( K(1,216), K_BaF ) + EQUIVALENCE ( K(1,217), K_LaF ),( K(1,218), K_HoF ) + EQUIVALENCE ( K(1,219), K_YbF ),( K(1,220), K_LuF ) + EQUIVALENCE ( K(1,221), K_HgF ),( K(1,222), K_TlF ) + EQUIVALENCE ( K(1,223), K_PbF ),( K(1,224), K_LiNa ) + EQUIVALENCE ( K(1,225), K_AsP ),( K(1,226), K_SbP ) + EQUIVALENCE ( K(1,227), K_BeS ),( K(1,228), K_BS ) + EQUIVALENCE ( K(1,229), K_MgS ),( K(1,230), K_AlS ) + EQUIVALENCE ( K(1,231), K_SiS ),( K(1,232), K_PS ) + EQUIVALENCE ( K(1,233), K_CaS ),( K(1,234), K_ScS ) + EQUIVALENCE ( K(1,235), K_TiS ),( K(1,236), K_CrS ) + EQUIVALENCE ( K(1,237), K_CuS ),( K(1,238), K_GeS ) + EQUIVALENCE ( K(1,239), K_AsS ),( K(1,240), K_SeS ) + EQUIVALENCE ( K(1,241), K_SrS ),( K(1,242), K_YS ) + EQUIVALENCE ( K(1,243), K_SnS ),( K(1,244), K_TeS ) + EQUIVALENCE ( K(1,245), K_BaS ),( K(1,246), K_LaS ) + EQUIVALENCE ( K(1,247), K_PbS ),( K(1,248), K_BiS ) + EQUIVALENCE ( K(1,249), K_LiCl ),( K(1,250), K_BeCl ) + EQUIVALENCE ( K(1,251), K_BCl ),( K(1,252), K_NaCl ) + EQUIVALENCE ( K(1,253), K_MgCl ),( K(1,254), K_AlCl ) + EQUIVALENCE ( K(1,255), K_SiCl ),( K(1,256), K_PCl ) + EQUIVALENCE ( K(1,257), K_KCl ),( K(1,258), K_CaCl ) + EQUIVALENCE ( K(1,259), K_ScCl ),( K(1,260), K_MnCl ) + EQUIVALENCE ( K(1,261), K_FeCl ),( K(1,262), K_CuCl ) + EQUIVALENCE ( K(1,263), K_ZnCl ),( K(1,264), K_GaCl ) + EQUIVALENCE ( K(1,265), K_GeCl ),( K(1,266), K_AsCl ) + EQUIVALENCE ( K(1,267), K_SeCl ),( K(1,268), K_BrCl ) + EQUIVALENCE ( K(1,269), K_RbCl ),( K(1,270), K_SrCl ) + EQUIVALENCE ( K(1,271), K_YCl ),( K(1,272), K_AgCl ) + EQUIVALENCE ( K(1,273), K_CdCl ),( K(1,274), K_InCl ) + EQUIVALENCE ( K(1,275), K_SnCl ),( K(1,276), K_SbCl ) + EQUIVALENCE ( K(1,277), K_ICl ),( K(1,278), K_CsCl ) + EQUIVALENCE ( K(1,279), K_BaCl ),( K(1,280), K_YbCl ) + EQUIVALENCE ( K(1,281), K_AuCl ),( K(1,282), K_HgCl ) + EQUIVALENCE ( K(1,283), K_TlCl ),( K(1,284), K_PbCl ) + EQUIVALENCE ( K(1,285), K_AlSe ),( K(1,286), K_SiSe ) + EQUIVALENCE ( K(1,287), K_GeSe ),( K(1,288), K_KBr ) + EQUIVALENCE ( K(1,289), K_SiTe ),( K(1,290), K_GeTe ) + EQUIVALENCE ( K(1,291), K_KI ) +C + SAVE +C + DATA SPLIST/ + * 'H2 ','Li2 ','B2 ','C2 ','N2 ','O2 ', + * 'F2 ','Na2 ','Mg2 ','Al2 ','Si2 ','P2 ', + * 'S2 ','Cl2 ','K2 ','Cu2 ','As2 ','Se2 ', + * 'Sb2 ','Te2 ','I2 ','Cs2 ','H2+ ','He2+ ', + * 'C2+ ','N2+ ','O2+ ','Ne2+ ','P2+ ','S2+ ', + * 'H2- ','C2- ','LiH ','BeH ','BH ','CH ', + * 'NH ','OH ','HF ','NaH ','MgH ','AlH ', + * 'SiH ','PH ','HS ','HCl ','KH ','CaH ', + * 'TiH ','CrH ','MnH ','FeH ','CoH ','NiH ', + * 'CuH ','ZnH ','GaH ','GeH ','AsH ','SeH ', + * 'HBr ','RbH ','SrH ','AgH ','CdH ','InH ', + * 'SnH ','SbH ','TeH ','HI ','CsH ','BaH ', + * 'YbH ','PtH ','AuH ','HgH ','TlH ','PbH ', + * 'BiH ','HeH+ ','BeH+ ','CH+ ','NH+ ','OH+ ', + * 'HF+ ','NeH+ ','MgH+ ','AlH+ ','SiH+ ','PH+ ', + * 'SH+ ','HCl+ ','ZnH+ ','HBr+ ','CdH+ ','HgH+ ', + * 'CH- ','OH- ','SiH- ','HS- ','CN ','CO ', + * 'CF ','SiC ','CP ','CS ','CCl ','CSe ', + * 'CBr ','RhC ','IrC ','PtC ','CN+ ','CO+ ', + * 'CN- ','CS- ','BN ','NO ','NF ','AlN ', + * 'SiN ','PN ','NS ','NCl ','TiN ','AsN ', + * 'SeN ','ZrN ','NO+ ','NS+ ','LiO ','BeO ', + * 'BO ','FO ','NaO ','MgO ','AlO ','SiO ', + * 'PO ','SO ','ClO ','KO ','CaO ','ScO ', + * 'TiO ','VO ','CrO ','MnO ','FeO ','NiO ', + * 'CuO ','GaO ','GeO ','AsO ','SeO ','BrO ', + * 'RbO ','SrO ','YO ','ZrO ','NbO ','InO ', + * 'SnO ','SbO ','TeO ','IO ','BaO ','LaO ', + * 'TbO ','LuO ','HfO ','TaO ','WO ','PtO ', + * 'PbO ','BiO ','ThO ','BO+ ','SiO+ ','PO+ ', + * 'SO+ ','AsO+ ','TaO+ ','FeO- ','LiF ','BeF ', + * 'BF ','NaF ','MgF ','AlF ','SiF ','PF ', + * 'SF ','KF ','CaF ','ScF ','MnF ','NiF ', + * 'CuF ','ZnF ','GaF ','GeF ','AsF ','SeF ', + * 'BrF ','RbF ','SrF ','YF ','AgF ','CdF ', + * 'InF ','SnF ','SbF ','IF ','CsF ','BaF ', + * 'LaF ','HoF ','YbF ','LuF ','HgF ','TlF ', + * 'PbF ','LiNa ','AsP ','SbP ','BeS ','BS ', + * 'MgS ','AlS ','SiS ','PS ','CaS ','ScS ', + * 'TiS ','CrS ','CuS ','GeS ','AsS ','SeS ', + * 'SrS ','YS ','SnS ','TeS ','BaS ','LaS ', + * 'PbS ','BiS ','LiCl ','BeCl ','BCl ','NaCl ', + * 'MgCl ','AlCl ','SiCl ','PCl ','KCl ','CaCl ', + * 'ScCl ','MnCl ','FeCl ','CuCl ','ZnCl ','GaCl ', + * 'GeCl ','AsCl ','SeCl ','BrCl ','RbCl ','SrCl ', + * 'YCl ','AgCl ','CdCl ','InCl ','SnCl ','SbCl ', + * 'ICl ','CsCl ','BaCl ','YbCl ','AuCl ','HgCl ', + * 'TlCl ','PbCl ','AlSe ','SiSe ','GeSe ','KBr ', + * 'SiTe ','GeTe ','KI '/ +C +C Molecular partition functions +C + DATA TQ_H2/ 070820 + 1 1.000000000000, 1.148500063685, 1.300200139168, 1.405300146256, H2 + 2 1.544625085178, 1.655475121589, 1.757575176149, 1.876175013923, H2 + 3 1.999674992889, 2.149324732196, 2.277050067116, 2.420200059880, H2 + 4 2.558575118016, 2.778999891835, 3.005200076974, 3.187774948914, H2 + 5 3.384600139262, 3.507399722171, 3.617575272865, 3.702925264440, H2 + 6 3.782975186138, 3.902625124877, 4.026024846559, 4.108599883183, H2 + 7 4.188249882510, 4.228474790400, 4.266950026710, 4.307499882098, H2 + 8 4.350700260912, 4.394325316841, 4.438024921271, 4.497100337503, H2 + 9 4.567350074835, 4.640200304195, 4.713599861552, 4.784649902226, H2 + A 4.858049990450, 4.951700166000, 5.066924999431, 5.229549623644, H2 + B 5.387824872725, 5.590125130506, 5.801849878786, 5.920300035449, H2 + C 5.968950046347, 6.000000000000, 1*0.0D+00/ H2 + DATA Q_H2/ 070820 + 1 -6.02059836D-01,-6.02038418D-01,-6.01294865D-01,-5.97287718D-01, H2 + 2 -5.72864779D-01,-5.19985299D-01,-4.38127827D-01,-3.14544742D-01, H2 + 3 -1.76150168D-01,-1.78866181D-02, 1.05137632D-01, 2.36322304D-01, H2 + 4 3.63433870D-01, 5.72210298D-01, 7.94814824D-01, 9.86426728D-01, H2 + 5 1.22137451D+00, 1.39174910D+00, 1.56468059D+00, 1.71265417D+00, H2 + 6 1.86137214D+00, 2.09547151D+00, 2.34158656D+00, 2.50533654D+00, H2 + 7 2.66471704D+00, 2.74917872D+00, 2.83642302D+00, 2.94031114D+00, H2 + 8 3.07127074D+00, 3.23030256D+00, 3.41686970D+00, 3.70109408D+00, H2 + 9 4.05783225D+00, 4.41922511D+00, 4.75860759D+00, 5.05920609D+00, H2 + A 5.34157219D+00, 5.66426425D+00, 6.01170315D+00, 6.42680332D+00, H2 + B 6.76494092D+00, 7.12740868D+00, 7.44775316D+00, 7.60847935D+00, H2 + C 7.67154805D+00, 7.71102190D+00, 1*0.0D+00, 4.465 / H2 + DATA TQ_Li2/ 070820 + 1 1.000000000000, 1.097249854091, 1.253650091693, 1.706824959756, Li2 + 2 1.838175094824, 1.960875072200, 2.283025181669, 2.468274881370, Li2 + 3 2.650074631908, 2.829774977291, 2.996875292727, 3.121550213132, Li2 + 4 3.258599926061, 3.367050190562, 3.459425135016, 3.554750259133, Li2 + 5 3.686300210294, 3.871050110182, 4.017075009125, 4.295974900947, Li2 + 6 4.422474657877, 4.556600027499, 4.759875198087, 4.995399961687, Li2 + 7 5.284724888783, 5.584575106276, 5.815874779484, 5.929200130718, Li2 + 8 6.000000000000, 18*0.0D+00/ Li2 + DATA Q_Li2/ 070820 + 1 7.29664679D-01, 8.24135766D-01, 9.77224903D-01, 1.42582027D+00, Li2 + 2 1.55699022D+00, 1.68106625D+00, 2.03604848D+00, 2.27811791D+00, Li2 + 3 2.54895643D+00, 2.84697015D+00, 3.14831408D+00, 3.38823891D+00, Li2 + 4 3.67095019D+00, 3.91439099D+00, 4.13644744D+00, 4.37458664D+00, Li2 + 5 4.70478522D+00, 5.15899467D+00, 5.51575480D+00, 6.18083296D+00, Li2 + 6 6.45843770D+00, 6.72854371D+00, 7.08988463D+00, 7.44760321D+00, Li2 + 7 7.82494677D+00, 8.17295403D+00, 8.42461430D+00, 8.54463518D+00, Li2 + 8 8.61882192D+00, 18*0.0D+00, 1.037 / Li2 + DATA TQ_B2/ 070820 + 1 1.000000000000, 1.069125160997, 1.176399953586, 1.469849805436, B2 + 2 2.067750081463, 2.334725075786, 2.485474769298, 2.721650003006, B2 + 3 2.872075322230, 3.029074899707, 3.418599787605, 3.592349765896, B2 + 4 3.733374938352, 3.854099696255, 3.977924900468, 4.118375143511, B2 + 5 4.250299965815, 4.552149832864, 4.837149672186, 4.964224980357, B2 + 6 5.094625188943, 5.407500261095, 5.637324829416, 5.809250271881, B2 + 7 5.928199919848, 6.000000000000, 21*0.0D+00/ B2 + DATA Q_B2/ 070820 + 1 9.62364816D-01, 1.02775386D+00, 1.13030038D+00, 1.41548792D+00, B2 + 2 2.00701368D+00, 2.27345539D+00, 2.42683819D+00, 2.68634464D+00, B2 + 3 2.87427097D+00, 3.09391125D+00, 3.73565235D+00, 4.05954992D+00, B2 + 4 4.33975995D+00, 4.59453439D+00, 4.87009757D+00, 5.19277567D+00, B2 + 5 5.49516483D+00, 6.15694196D+00, 6.72908321D+00, 6.95976808D+00, B2 + 6 7.17851102D+00, 7.63670242D+00, 7.92838845D+00, 8.13033426D+00, B2 + 7 8.26433457D+00, 8.34347098D+00, 21*0.0D+00, 2.788 / B2 + DATA TQ_C2/ 070820 + 1 1.000000000000, 1.039174932482, 1.100974936150, 1.272825045821, C2 + 2 1.745624908113, 1.892524923713, 2.032825213413, 2.159824888899, C2 + 3 2.282050174493, 2.360074661709, 2.438899758099, 2.588824900974, C2 + 4 2.655024724299, 2.731074778360, 2.874575077774, 3.020375393204, C2 + 5 3.447000111545, 3.591474912538, 3.744874900561, 3.894950453958, C2 + 6 4.019000260378, 4.136674949574, 4.235724813286, 4.352974899348, C2 + 7 4.456475245544, 4.587099685904, 4.720275214777, 5.021825146523, C2 + 8 5.170599967118, 5.332625423554, 5.542174597948, 5.761375007818, C2 + 9 5.903749949445, 6.000000000000, 13*0.0D+00/ C2 + DATA Q_C2/ 070820 + 1 3.21493758D-01, 3.57152138D-01, 4.14188818D-01, 5.76122568D-01, C2 + 2 1.03553323D+00, 1.18054851D+00, 1.32034425D+00, 1.45220530D+00, C2 + 3 1.59569296D+00, 1.70341185D+00, 1.82819665D+00, 2.10269814D+00, C2 + 4 2.23249136D+00, 2.38302832D+00, 2.66385321D+00, 2.94254334D+00, C2 + 5 3.76801350D+00, 4.07160445D+00, 4.41409251D+00, 4.76938734D+00, C2 + 6 5.08042520D+00, 5.39356804D+00, 5.66956377D+00, 6.00089040D+00, C2 + 7 6.28500426D+00, 6.61797553D+00, 6.92097780D+00, 7.48281995D+00, C2 + 8 7.71262994D+00, 7.93968164D+00, 8.20880698D+00, 8.47029845D+00, C2 + 9 8.63227064D+00, 8.73904105D+00, 13*0.0D+00, 6.357 / C2 + DATA TQ_N2/ 070820 + 1 1.000000000000, 1.031549949752, 1.080799941984, 1.210800045000, N2 + 2 1.577374853670, 1.989949780778, 2.467524720330, 2.617275248726, N2 + 3 2.766875026689, 2.994874916148, 3.202900287660, 3.356799937566, N2 + 4 3.498375263567, 3.718499936214, 3.847649879777, 3.914350074324, N2 + 5 3.980724700316, 4.045599970393, 4.101825081278, 4.173999978932, N2 + 6 4.232800031992, 4.280474841599, 4.324624865010, 4.385400154073, N2 + 7 4.451900211448, 4.529674785055, 4.604349643747, 4.698825008295, N2 + 8 4.796299861693, 4.985724797236, 5.201950242601, 5.423999980650, N2 + 9 5.600050384945, 5.804950296310, 5.922099726851, 5.969650193588, N2 + A 6.000000000000, 10*0.0D+00/ N2 + DATA Q_N2/ 070820 + 1 2.84358453D-01, 3.12824027D-01, 3.57772952D-01, 4.78694313D-01, N2 + 2 8.30619150D-01, 1.23649785D+00, 1.71141736D+00, 1.86099160D+00, N2 + 3 2.01173571D+00, 2.25340175D+00, 2.50422386D+00, 2.71603656D+00, N2 + 4 2.93107319D+00, 3.29956973D+00, 3.53252026D+00, 3.65759403D+00, N2 + 5 3.78630595D+00, 3.91890470D+00, 4.04387307D+00, 4.22983007D+00, N2 + 6 4.41458587D+00, 4.59124372D+00, 4.77498784D+00, 5.05037167D+00, N2 + 7 5.36388982D+00, 5.72421058D+00, 6.05015829D+00, 6.42681773D+00, N2 + 8 6.77337869D+00, 7.33977052D+00, 7.85063060D+00, 8.26849927D+00, N2 + 9 8.54701380D+00, 8.83168746D+00, 8.98091315D+00, 9.03932493D+00, N2 + A 9.07603998D+00, 10*0.0D+00, 9.738 / N2 + DATA TQ_O2/ 070820 + 1 1.000000000000, 1.025125106114, 1.064200041325, 1.164674965410, O2 + 2 1.420775094019, 1.627225061109, 1.833700026969, 2.077200276103, O2 + 3 2.325474917115, 2.464024942320, 2.595900121888, 2.923674908790, O2 + 4 3.082950374653, 3.336024872456, 3.538800154900, 3.721400020603, O2 + 5 3.841299925608, 4.016875040680, 4.122450395987, 4.292499523421, O2 + 6 4.360699801033, 4.431550043506, 4.710574953555, 4.831475260997, O2 + 7 4.973800130923, 5.096075088545, 5.233924831806, 5.514600271378, O2 + 8 5.841849825338, 5.937100060822, 6.000000000000, 16*0.0D+00/ O2 + DATA Q_O2/ 070820 + 1 1.07024915D+00, 1.08358549D+00, 1.10561943D+00, 1.16870048D+00, O2 + 2 1.36083593D+00, 1.53719341D+00, 1.72498630D+00, 1.95536314D+00, O2 + 3 2.19613815D+00, 2.33228409D+00, 2.46372468D+00, 2.81946251D+00, O2 + 4 3.02254398D+00, 3.39829323D+00, 3.75015667D+00, 4.11153071D+00, O2 + 5 4.37413129D+00, 4.80552063D+00, 5.09890390D+00, 5.60849996D+00, O2 + 6 5.81406253D+00, 6.02313652D+00, 6.79118093D+00, 7.10088631D+00, O2 + 7 7.44589981D+00, 7.72098668D+00, 8.00431833D+00, 8.49721164D+00, O2 + 8 8.96377799D+00, 9.08474000D+00, 9.16195244D+00, 16*0.0D+00, O2 + 9 5.101 / O2 + DATA TQ_F2/ 070820 + 1 1.000000000000, 1.072025229283, 1.183449909441, 1.504100103449, F2 + 2 2.078500176411, 2.229299657974, 2.371200139677, 2.563649814272, F2 + 3 2.718499960528, 2.955575047844, 3.155199771521, 3.304050104096, F2 + 4 3.474225212875, 3.606399837564, 3.723700100264, 3.852649924454, F2 + 5 4.014825300266, 4.137249850309, 4.253774858408, 4.335025041219, F2 + 6 4.419950050579, 4.494300000242, 4.544625012153, 4.592674782256, F2 + 7 4.718099848010, 4.774849630241, 4.836274824069, 4.902900083528, F2 + 8 4.970700140732, 5.103549776532, 5.292924626176, 5.459775090992, F2 + 9 5.632299716011, 5.818849900590, 5.927199821767, 5.971624988511, F2 + A 6.000000000000, 10*0.0D+00/ F2 + DATA Q_F2/ 070820 + 1 6.13517077D-01, 6.82713303D-01, 7.90597670D-01, 1.10497033D+00, F2 + 2 1.67537171D+00, 1.82606238D+00, 1.96946309D+00, 2.17349304D+00, F2 + 3 2.35489632D+00, 2.67652992D+00, 2.99108385D+00, 3.25031231D+00, F2 + 4 3.57617012D+00, 3.85865511D+00, 4.13110332D+00, 4.44212402D+00, F2 + 5 4.82351339D+00, 5.08905678D+00, 5.32034213D+00, 5.47500032D+00, F2 + 6 5.64436816D+00, 5.81319091D+00, 5.94319027D+00, 6.07921484D+00, F2 + 7 6.46893628D+00, 6.64893428D+00, 6.83869286D+00, 7.03478907D+00, F2 + 8 7.22194129D+00, 7.55132352D+00, 7.94537785D+00, 8.23598259D+00, F2 + 9 8.49693797D+00, 8.74774489D+00, 8.88277561D+00, 8.93638936D+00, F2 + A 8.97016806D+00, 10*0.0D+00, 1.590 / F2 + DATA TQ_Na2/ 070820 + 1 1.000000000000, 1.294975095381, 1.471399817555, 1.644149968656, Na2 + 2 1.866024807821, 2.021725162557, 2.238649999716, 2.434425285249, Na2 + 3 2.630475028245, 2.823175103142, 2.995374974824, 3.151800006978, Na2 + 4 3.244025039178, 3.336474796512, 3.453700136998, 3.573924984548, Na2 + 5 3.672599656640, 3.771625176597, 3.905024741881, 4.089300013003, Na2 + 6 4.215500084262, 4.361574986562, 4.499875030898, 4.896775158491, Na2 + 7 5.072650204751, 5.259250081749, 5.570374773944, 5.859424747087, Na2 + 8 6.000000000000, 18*0.0D+00/ Na2 + DATA Q_Na2/ 070820 + 1 1.35596615D+00, 1.64950268D+00, 1.82573010D+00, 2.00068094D+00, Na2 + 2 2.24056498D+00, 2.43001932D+00, 2.73236895D+00, 3.04261822D+00, Na2 + 3 3.38314801D+00, 3.74196046D+00, 4.08219493D+00, 4.41331772D+00, Na2 + 4 4.62289468D+00, 4.84507502D+00, 5.13976193D+00, 5.44568187D+00, Na2 + 5 5.69377386D+00, 5.94213479D+00, 6.28460853D+00, 6.77053994D+00, Na2 + 6 7.09264012D+00, 7.43610294D+00, 7.72650402D+00, 8.39630318D+00, Na2 + 7 8.63800896D+00, 8.87173752D+00, 9.22859198D+00, 9.53913901D+00, Na2 + 8 9.68603302D+00, 18*0.0D+00, 0.723 / Na2 + DATA TQ_Mg2/ 070820 + 1 1.000000000000, 1.075849834695, 1.195725187564, 1.360725149887, Mg2 + 2 1.545475108000, 1.793900050653, 1.966375179433, 2.120374960987, Mg2 + 3 2.330074943454, 2.515350273975, 2.621700242198, 2.730299619606, Mg2 + 4 2.934350278343, 3.336799741664, 3.505799987618, 3.718399915223, Mg2 + 5 3.855449648852, 3.963224766196, 4.059550308978, 4.139800299191, Mg2 + 6 4.213824913805, 4.379750068569, 4.547249718207, 4.747125334936, Mg2 + 7 4.947800183909, 5.188699808478, 5.419499966132, 5.792299581682, Mg2 + 8 5.917524541502, 6.000000000000, 17*0.0D+00/ Mg2 + DATA Q_Mg2/ 070820 + 1 1.58527038D+00, 1.66192202D+00, 1.78604017D+00, 1.96904931D+00, Mg2 + 2 2.20209560D+00, 2.57734201D+00, 2.88523406D+00, 3.19299639D+00, Mg2 + 3 3.63990280D+00, 4.02563802D+00, 4.23087361D+00, 4.42363345D+00, Mg2 + 4 4.73632537D+00, 5.20716025D+00, 5.37844153D+00, 5.59133599D+00, Mg2 + 5 5.73209724D+00, 5.85057110D+00, 5.96793451D+00, 6.07653409D+00, Mg2 + 6 6.18529690D+00, 6.44850672D+00, 6.71815238D+00, 7.02088581D+00, Mg2 + 7 7.29783804D+00, 7.59997189D+00, 7.86720016D+00, 8.27130991D+00, Mg2 + 8 8.40244801D+00, 8.48800175D+00, 17*0.0D+00, 0.067 / Mg2 + DATA TQ_Al2/ 070820 + 1 1.000000000000, 1.275500096601, 1.635775112133, 1.786474872790, Al2 + 2 1.924275167919, 2.148774821802, 2.286425152840, 2.442050010296, Al2 + 3 2.582300401436, 2.836599766189, 3.028674966489, 3.123425272587, Al2 + 4 3.210125002549, 3.412450362238, 3.492900250951, 3.572550220249, Al2 + 5 3.754925094952, 3.843975046142, 3.939999602593, 4.047324677316, Al2 + 6 4.159624909434, 4.380774992227, 4.566274852704, 4.743050206819, Al2 + 7 4.932049963623, 5.116375060447, 5.489774802444, 5.799600105869, Al2 + 8 5.921749786856, 6.000000000000, 17*0.0D+00/ Al2 + DATA Q_Al2/ 070820 + 1 1.71108464D+00, 1.98461719D+00, 2.34372827D+00, 2.49434140D+00, Al2 + 2 2.63309432D+00, 2.86943863D+00, 3.02902933D+00, 3.22969280D+00, Al2 + 3 3.43067914D+00, 3.84021889D+00, 4.18176193D+00, 4.35909843D+00, Al2 + 4 4.52691557D+00, 4.95096316D+00, 5.13846114D+00, 5.33547805D+00, Al2 + 5 5.80970609D+00, 6.03960491D+00, 6.27834941D+00, 6.52991396D+00, Al2 + 6 6.77386674D+00, 7.19765202D+00, 7.50312673D+00, 7.76233896D+00, Al2 + 7 8.01489217D+00, 8.24356047D+00, 8.67092328D+00, 9.00299195D+00, Al2 + 8 9.13057716D+00, 9.21161727D+00, 17*0.0D+00, 1.327 / Al2 + DATA TQ_Si2/ 070820 + 1 1.000000000000, 1.052749764968, 1.134775228769, 1.356275059626, Si2 + 2 1.840075149855, 1.984250116207, 2.119549954867, 2.308525110793, Si2 + 3 2.449099952567, 2.619324988393, 2.785199889785, 3.059025221562, Si2 + 4 3.358099985818, 3.482400067434, 3.599100187951, 3.702175264898, Si2 + 5 3.811400182431, 3.902150071722, 3.998400268707, 4.138625047823, Si2 + 6 4.210874894472, 4.289674997248, 4.371875279851, 4.455975136797, Si2 + 7 4.623025331026, 4.789375073304, 4.943299986048, 5.104399635199, Si2 + 8 5.255550027912, 5.555000305954, 5.800525103892, 5.923224811015, Si2 + 9 6.000000000000, 14*0.0D+00/ Si2 + DATA Q_Si2/ 070820 + 1 1.67570640D+00, 1.72448362D+00, 1.80121667D+00, 2.01255636D+00, Si2 + 2 2.48619415D+00, 2.62922674D+00, 2.76513529D+00, 2.96392339D+00, Si2 + 3 3.12591035D+00, 3.34550864D+00, 3.58635085D+00, 4.03567968D+00, Si2 + 4 4.58288183D+00, 4.82419568D+00, 5.05843296D+00, 5.27386261D+00, Si2 + 5 5.51721678D+00, 5.73779353D+00, 5.99249893D+00, 6.38609569D+00, Si2 + 6 6.58748556D+00, 6.79857637D+00, 7.00552638D+00, 7.20155616D+00, Si2 + 7 7.54495319D+00, 7.83554940D+00, 8.07087198D+00, 8.29317296D+00, Si2 + 8 8.48613327D+00, 8.83900268D+00, 9.10954283D+00, 9.24065073D+00, Si2 + 9 9.32166184D+00, 14*0.0D+00, 3.163 / Si2 + DATA TQ_P2/ 070820 + 1 1.000000000000, 1.142574924223, 1.372599957753, 1.901550112964, P2 + 2 2.091499900450, 2.259125043355, 2.506124917169, 2.666224761250, P2 + 3 2.821449996750, 2.958825235969, 3.270150435662, 3.439949593862, P2 + 4 3.521100276167, 3.601475140732, 3.670724936047, 3.735374734339, P2 + 5 3.831000140635, 3.916024797468, 3.980349623759, 4.040774833743, P2 + 6 4.126924676690, 4.222624865585, 4.291674661301, 4.365549880598, P2 + 7 4.458825246746, 4.553650017990, 4.759400098935, 4.904999731278, P2 + 8 5.069374799097, 5.214174963597, 5.362950127021, 5.615224829309, P2 + 9 5.809950423662, 5.927774830229, 6.000000000000, 12*0.0D+00/ P2 + DATA Q_P2/ 070820 + 1 1.06604707D+00, 1.20685695D+00, 1.43502282D+00, 1.96215773D+00, P2 + 2 2.15193302D+00, 2.32035551D+00, 2.58014713D+00, 2.76803123D+00, P2 + 3 2.97222316D+00, 3.17220387D+00, 3.68432652D+00, 3.99109609D+00, P2 + 4 4.14365936D+00, 4.29953043D+00, 4.43970343D+00, 4.57872889D+00, P2 + 5 4.80911592D+00, 5.05233849D+00, 5.26638945D+00, 5.49012411D+00, P2 + 6 5.83596472D+00, 6.23258972D+00, 6.51211651D+00, 6.79651194D+00, P2 + 7 7.12801266D+00, 7.43151104D+00, 7.98365910D+00, 8.30262371D+00, P2 + 8 8.61012588D+00, 8.84693057D+00, 9.06602361D+00, 9.39842214D+00, P2 + 9 9.63206851D+00, 9.76676731D+00, 9.84741713D+00, 12*0.0D+00, P2 + A 5.015 / P2 + DATA TQ_S2/ 070820 + 1 1.000000000000, 1.058724924205, 1.150000097233, 1.397050019970, S2 + 2 1.655025198544, 1.945050160007, 2.106174783123, 2.254500023868, S2 + 3 2.467199766396, 2.619349984163, 2.800900044007, 2.976250174068, S2 + 4 3.225125372806, 3.529199867850, 3.657475241118, 3.780699889430, S2 + 5 3.989924789764, 4.072675205773, 4.157925197521, 4.308475085620, S2 + 6 4.379725063210, 4.455825104172, 4.628949905395, 4.834075206268, S2 + 7 5.035900049883, 5.222074913385, 5.399149759596, 5.625249953671, S2 + 8 5.845625170323, 5.940024586445, 6.000000000000, 16*0.0D+00/ S2 + DATA Q_S2/ 070820 + 1 1.59184745D+00, 1.64513990D+00, 1.72930446D+00, 1.96317425D+00, S2 + 2 2.21346441D+00, 2.49891874D+00, 2.65871234D+00, 2.80737346D+00, S2 + 3 3.03089042D+00, 3.20773557D+00, 3.44603016D+00, 3.70610978D+00, S2 + 4 4.11935964D+00, 4.67779941D+00, 4.92773893D+00, 5.17666934D+00, S2 + 5 5.63653153D+00, 5.84140220D+00, 6.06843978D+00, 6.49303685D+00, S2 + 6 6.69428132D+00, 6.90356088D+00, 7.34605312D+00, 7.79991423D+00, S2 + 7 8.17183329D+00, 8.46045052D+00, 8.70161822D+00, 8.98085357D+00, S2 + 8 9.23434160D+00, 9.33909592D+00, 9.40471221D+00, 16*0.0D+00, S2 + 9 4.354 / S2 + DATA TQ_Cl2/ 070820 + 1 1.000000000000, 1.129975121007, 1.340350169226, 1.801449943978, Cl2 + 2 1.969524874852, 2.125349935490, 2.482049959570, 2.611775039734, Cl2 + 3 2.736950062765, 3.014700264128, 3.195974910662, 3.350550297035, Cl2 + 4 3.426549940751, 3.496200142741, 3.575699955596, 3.633124829172, Cl2 + 5 3.690374680601, 3.747575402659, 3.823924977796, 3.913300255665, Cl2 + 6 3.995700034488, 4.081000143035, 4.211274827066, 4.364749800590, Cl2 + 7 4.539150119703, 4.716449905254, 4.933275054454, 5.137099866816, Cl2 + 8 5.481524856919, 5.834675080754, 5.933750150661, 6.000000000000, Cl2 + 9 15*0.0D+00/ Cl2 + DATA Q_Cl2/ 070820 + 1 1.15976831D+00, 1.28843615D+00, 1.49738218D+00, 1.95704637D+00, Cl2 + 2 2.12500370D+00, 2.28176806D+00, 2.67028657D+00, 2.83470548D+00, Cl2 + 3 3.00874110D+00, 3.44604221D+00, 3.76324492D+00, 4.04998965D+00, Cl2 + 4 4.19749819D+00, 4.34025221D+00, 4.52163917D+00, 4.67348933D+00, Cl2 + 5 4.84774021D+00, 5.04442983D+00, 5.33159708D+00, 5.67807206D+00, Cl2 + 6 5.98594827D+00, 6.28173646D+00, 6.68339573D+00, 7.08939086D+00, Cl2 + 7 7.48788966D+00, 7.84546628D+00, 8.23048689D+00, 8.54709017D+00, Cl2 + 8 9.00685099D+00, 9.41745080D+00, 9.52614332D+00, 9.59773760D+00, Cl2 + 9 15*0.0D+00, 2.458 / Cl2 + DATA TQ_K2/ 070820 + 1 1.000000000000, 1.168450030101, 1.343000115171, 1.567475103384, K2 + 2 1.775300098652, 2.027650136506, 2.348300013601, 2.630075091530, K2 + 3 2.776975032623, 2.931550048738, 3.193774901727, 3.262074883053, K2 + 4 3.333975209433, 3.445499790795, 3.554275158948, 3.682399891709, K2 + 5 3.818499934701, 3.950799990126, 4.054725247823, 4.164974967394, K2 + 6 4.302499781013, 4.476725091136, 4.638074934775, 4.958150362508, K2 + 7 5.286700214845, 5.581450239980, 5.855549644996, 6.000000000000, K2 + 8 19*0.0D+00/ K2 + DATA Q_K2/ 070820 + 1 1.78904261D+00, 1.95724710D+00, 2.13270413D+00, 2.36864542D+00, K2 + 2 2.61503003D+00, 2.96765835D+00, 3.49506483D+00, 4.01251942D+00, K2 + 3 4.29800462D+00, 4.61064730D+00, 5.18250626D+00, 5.34387680D+00, K2 + 4 5.51943062D+00, 5.79747536D+00, 6.06447575D+00, 6.36416116D+00, K2 + 5 6.67085065D+00, 6.97210049D+00, 7.21416979D+00, 7.47031514D+00, K2 + 6 7.77608732D+00, 8.12646942D+00, 8.41118080D+00, 8.88547037D+00, K2 + 7 9.29313727D+00, 9.62312131D+00, 9.91435694D+00, 1.00643403D+01, K2 + 8 19*0.0D+00, 0.539 / K2 + DATA TQ_Cu2/ 070820 + 1 1.000000000000, 1.277875165526, 1.609275116488, 1.740449791019, Cu2 + 2 1.861025152552, 2.162025292553, 2.367800244551, 2.580875106529, Cu2 + 3 2.847024913584, 3.155249782187, 3.294174902913, 3.428274938080, Cu2 + 4 3.685800296381, 3.807674918610, 3.923499871781, 4.101475141820, Cu2 + 5 4.250599911567, 4.415299919041, 4.567800055515, 4.927449773119, Cu2 + 6 5.085799897243, 5.250299940629, 5.564299690204, 5.789125099551, Cu2 + 7 5.920175056880, 6.000000000000, 21*0.0D+00/ Cu2 + DATA Q_Cu2/ 070820 + 1 1.50810252D+00, 1.78494237D+00, 2.11582667D+00, 2.24732476D+00, Cu2 + 2 2.36982356D+00, 2.70227047D+00, 2.97137091D+00, 3.29223352D+00, Cu2 + 3 3.74423013D+00, 4.32057774D+00, 4.59596581D+00, 4.87229073D+00, Cu2 + 4 5.44914671D+00, 5.75464859D+00, 6.06589322D+00, 6.56301315D+00, Cu2 + 5 6.96592054D+00, 7.36723474D+00, 7.68662259D+00, 8.26953341D+00, Cu2 + 6 8.47896074D+00, 8.68087006D+00, 9.03991003D+00, 9.28364617D+00, Cu2 + 7 9.42233394D+00, 9.50588359D+00, 21*0.0D+00, 2.029 / Cu2 + DATA TQ_As2/ 070820 + 1 1.000000000000, 1.370849906302, 1.747374948045, 1.901950120997, As2 + 2 2.042224593320, 2.239649844249, 2.397550022419, 2.522874969421, As2 + 3 2.646550195037, 2.899299727547, 3.148199917021, 3.372375381394, As2 + 4 3.487500173641, 3.595525178420, 3.720125230512, 3.806799996827, As2 + 5 3.879550021072, 3.950149858707, 4.133749971975, 4.215650057405, As2 + 6 4.303875068292, 4.400374693868, 4.498625237963, 4.703400192961, As2 + 7 4.978474801256, 5.291024778613, 5.578800134325, 5.836274819376, As2 + 8 5.935850267911, 6.000000000000, 17*0.0D+00/ As2 + DATA Q_As2/ 070820 + 1 1.53610354D+00, 1.90573711D+00, 2.28174681D+00, 2.43639759D+00, As2 + 2 2.57805215D+00, 2.78658516D+00, 2.97053041D+00, 3.13209019D+00, As2 + 3 3.30620170D+00, 3.70394635D+00, 4.13923845D+00, 4.55780760D+00, As2 + 4 4.78173116D+00, 5.00104988D+00, 5.27648507D+00, 5.49229139D+00, As2 + 5 5.69341938D+00, 5.90595963D+00, 6.50589566D+00, 6.77411506D+00, As2 + 6 7.05122543D+00, 7.33483780D+00, 7.60035388D+00, 8.08060258D+00, As2 + 7 8.59702867D+00, 9.06235983D+00, 9.42388426D+00, 9.71727487D+00, As2 + 8 9.82603122D+00, 9.89508757D+00, 17*0.0D+00, 3.944 / As2 + DATA TQ_Se2/ 070820 + 1 1.000000000000, 1.097549863011, 1.250000020808, 1.733550105635, Se2 + 2 1.847824859409, 1.966475182584, 2.102724925585, 2.279499828047, Se2 + 3 2.394075257449, 2.515575239006, 2.856049764712, 3.028150054141, Se2 + 4 3.223950166259, 3.415149950986, 3.598425043389, 3.740899965530, Se2 + 5 3.865124811346, 3.962374625534, 4.059300256622, 4.191124817030, Se2 + 6 4.339450022581, 4.474650296129, 4.607825036415, 4.963124757647, Se2 + 7 5.107850014658, 5.261574971082, 5.555075292901, 5.782700226687, Se2 + 8 5.917299569419, 6.000000000000, 17*0.0D+00/ Se2 + DATA Q_Se2/ 070820 + 1 2.07804938D+00, 2.17297026D+00, 2.32233434D+00, 2.80102379D+00, Se2 + 2 2.91493768D+00, 3.03427926D+00, 3.17587301D+00, 3.37920396D+00, Se2 + 3 3.53155397D+00, 3.71493763D+00, 4.32818132D+00, 4.66949009D+00, Se2 + 4 5.06751894D+00, 5.46178602D+00, 5.84541386D+00, 6.15146704D+00, Se2 + 5 6.43141434D+00, 6.66500216D+00, 6.91160264D+00, 7.25878566D+00, Se2 + 6 7.63888107D+00, 7.95556639D+00, 8.23365176D+00, 8.83570525D+00, Se2 + 7 9.04031581D+00, 9.24175897D+00, 9.59568075D+00, 9.85161326D+00, Se2 + 8 9.99778573D+00, 1.00861510D+01, 17*0.0D+00, 3.372 / Se2 + DATA TQ_Sb2/ 070820 + 1 1.000000000000, 1.318525133565, 1.602224947206, 1.740824799851, Sb2 + 2 1.866749822864, 2.037425373546, 2.186025226727, 2.423599911110, Sb2 + 3 2.646750159859, 2.923624898216, 3.271425224110, 3.423574900142, Sb2 + 4 3.566949987101, 3.823750007403, 3.941074832008, 4.053825050284, Sb2 + 5 4.216199958931, 4.360699801033, 4.526800008856, 4.681725014594, Sb2 + 6 4.986174894852, 5.139600244104, 5.292674570821, 5.579600004740, Sb2 + 7 5.803825053883, 5.924850153367, 6.000000000000, 20*0.0D+00/ Sb2 + DATA Q_Sb2/ 070820 + 1 1.83921782D+00, 2.15722105D+00, 2.44074964D+00, 2.57967083D+00, Sb2 + 2 2.70747388D+00, 2.88859959D+00, 3.06105066D+00, 3.37764614D+00, Sb2 + 3 3.72185373D+00, 4.19880172D+00, 4.84997048D+00, 5.14781395D+00, Sb2 + 4 5.43652568D+00, 6.00063966D+00, 6.29686775D+00, 6.60608460D+00, Sb2 + 5 7.07161411D+00, 7.47511223D+00, 7.89446378D+00, 8.23082828D+00, Sb2 + 6 8.76151693D+00, 8.98473721D+00, 9.18889538D+00, 9.53801053D+00, Sb2 + 7 9.79083288D+00, 9.92249069D+00, 1.00029715D+01, 20*0.0D+00, Sb2 + 8 3.072 / Sb2 + DATA TQ_Te2/ 070820 + 1 1.000000000000, 1.225224904551, 1.600074893197, 1.725374911889, Te2 + 2 1.839150123432, 2.129449973500, 2.338299800692, 2.529124862362, Te2 + 3 2.693674912886, 2.859649704538, 3.005100093795, 3.147550030251, Te2 + 4 3.353199846549, 3.528350014544, 3.684100232769, 3.807424894175, Te2 + 5 3.927424796409, 4.090400094827, 4.172099724225, 4.260300165137, Te2 + 6 4.382799765149, 4.503124717053, 4.673599901480, 4.933700147565, Te2 + 7 5.088024723711, 5.253224727663, 5.562025077708, 5.843074844490, Te2 + 8 6.000000000000, 18*0.0D+00/ Te2 + DATA Q_Te2/ 070820 + 1 2.42589354D+00, 2.64879192D+00, 3.02175207D+00, 3.14720803D+00, Te2 + 2 3.26279538D+00, 3.58289918D+00, 3.85480258D+00, 4.13906177D+00, Te2 + 3 4.40948214D+00, 4.70613712D+00, 4.98849950D+00, 5.28539667D+00, Te2 + 4 5.73997989D+00, 6.14002121D+00, 6.50376994D+00, 6.80237445D+00, Te2 + 5 7.10523674D+00, 7.52541364D+00, 7.73104355D+00, 7.94331777D+00, Te2 + 6 8.21577886D+00, 8.45526992D+00, 8.74915948D+00, 9.11881785D+00, Te2 + 7 9.30973049D+00, 9.50115423D+00, 9.83956397D+00, 1.01355737D+01, Te2 + 8 1.02978452D+01, 18*0.0D+00, 2.618 / Te2 + DATA TQ_I2/ 070820 + 1 1.000000000000, 1.539874971774, 1.763624842518, 1.926025015845, I2 + 2 2.096375037619, 2.234224805867, 2.368575118927, 2.715150136670, I2 + 3 2.937649961788, 3.137699843444, 3.228999705451, 3.316299851448, I2 + 4 3.421499839074, 3.492075223157, 3.556325087476, 3.621425204413, I2 + 5 3.704300041939, 3.804300145341, 3.894800422084, 3.984174785347, I2 + 6 4.262874882831, 4.377799650592, 4.497325386338, 4.743900063643, I2 + 7 5.049550106175, 5.354824562636, 5.601975056214, 5.796849757977, I2 + 8 5.923274821549, 6.000000000000, 17*0.0D+00/ I2 + DATA Q_I2/ 070820 + 1 1.96989014D+00, 2.50931808D+00, 2.73516317D+00, 2.90697758D+00, I2 + 2 3.10480577D+00, 3.28350480D+00, 3.47510083D+00, 4.03945058D+00, I2 + 3 4.44192847D+00, 4.82296746D+00, 5.00316045D+00, 5.18272974D+00, I2 + 4 5.42077914D+00, 5.60463381D+00, 5.79452406D+00, 6.00831156D+00, I2 + 5 6.30216833D+00, 6.66608544D+00, 6.98501310D+00, 7.28084595D+00, I2 + 6 8.07402839D+00, 8.35380783D+00, 8.62057823D+00, 9.10044942D+00, I2 + 7 9.58678059D+00, 9.99122364D+00, 1.02829482D+01, 1.04993938D+01, I2 + 8 1.06355598D+01, 1.07169805D+01, 17*0.0D+00, 1.524 / I2 + DATA TQ_Cs2/ 070820 + 1 1.000000000000, 1.092450222163, 1.278100171525, 1.429174798440, Cs2 + 2 1.585550059494, 1.800050170176, 2.029849752876, 2.214450034297, Cs2 + 3 2.398074933282, 2.578350208950, 2.745399973827, 2.895550360492, Cs2 + 4 3.055875152125, 3.134800189532, 3.209650081709, 3.326775200402, Cs2 + 5 3.412675345357, 3.501924664339, 3.588949934258, 3.844500160975, Cs2 + 6 3.980124577824, 4.118950047161, 4.370574997151, 4.623500246692, Cs2 + 7 4.982850026291, 5.297099732007, 5.583150347303, 5.845175244953, Cs2 + 8 6.000000000000, 18*0.0D+00/ Cs2 + DATA Q_Cs2/ 070820 + 1 2.73981004D+00, 2.83455560D+00, 3.03548761D+00, 3.21701396D+00, Cs2 + 2 3.42703291D+00, 3.75189938D+00, 4.13949264D+00, 4.47313975D+00, Cs2 + 3 4.81978346D+00, 5.17186038D+00, 5.50835687D+00, 5.82292962D+00, Cs2 + 4 6.18444355D+00, 6.37743765D+00, 6.56957475D+00, 6.87899477D+00, Cs2 + 5 7.10205349D+00, 7.32162615D+00, 7.52001233D+00, 8.02149637D+00, Cs2 + 6 8.25606562D+00, 8.48339757D+00, 8.86606109D+00, 9.21148606D+00, Cs2 + 7 9.64697174D+00, 9.99428900D+00, 1.02958767D+01, 1.05655693D+01, Cs2 + 8 1.07231893D+01, 18*0.0D+00, 0.404 / Cs2 + DATA TQ_H2p/ 070820 + 1 1.000000000000, 1.037374885231, 1.124174992083, 1.228399968817, H2+ + 2 1.306149850273, 1.386125031271, 1.471349816221, 1.554799805960, H2+ + 3 1.626350039867, 1.703949902910, 1.783499806345, 1.863050090066, H2+ + 4 2.022600010065, 2.141275126742, 2.261524964908, 2.523124928749, H2+ + 5 2.648174916673, 2.767349942546, 3.070749851837, 3.225175364243, H2+ + 6 3.389125161003, 3.527525156924, 3.662100297440, 3.786225110226, H2+ + 7 3.935900288823, 4.034374965225, 4.134750185385, 4.184800383079, H2+ + 8 4.228374807772, 4.324124946374, 4.374850012405, 4.425575087008, H2+ + 9 4.499250134430, 4.578525164619, 4.633774957084, 4.689849617333, H2+ + A 4.764050133179, 4.838549848212, 5.014750283909, 5.224800332346, H2+ + B 5.358324927871, 5.482350034918, 5.647749983658, 5.801050014699, H2+ + C 5.921424842575, 5.969500162036, 6.000000000000/ H2+ + DATA Q_H2p/ 070820 + 1 -3.00230465D-01,-2.99420807D-01,-2.94464357D-01,-2.75951657D-01, H2+ + 2 -2.45893251D-01,-1.95751562D-01,-1.21578871D-01,-3.44420261D-02, H2+ + 3 4.54432973D-02, 1.32213597D-01, 2.17916810D-01, 2.98959235D-01, H2+ + 4 4.49714165D-01, 5.57423840D-01, 6.67339636D-01, 9.13605708D-01, H2+ + 5 1.03435812D+00, 1.15193575D+00, 1.48137015D+00, 1.68013899D+00, H2+ + 6 1.92174100D+00, 2.15182990D+00, 2.39823586D+00, 2.64185342D+00, H2+ + 7 2.94532243D+00, 3.14307867D+00, 3.34031603D+00, 3.43936279D+00, H2+ + 8 3.52924373D+00, 3.75841668D+00, 3.90880069D+00, 4.08201369D+00, H2+ + 9 4.36358099D+00, 4.68003920D+00, 4.89515042D+00, 5.10291513D+00, H2+ + A 5.35790959D+00, 5.59037878D+00, 6.05604529D+00, 6.49260412D+00, H2+ + B 6.72337441D+00, 6.91475358D+00, 7.14485646D+00, 7.33974950D+00, H2+ + C 7.48393540D+00, 7.53982682D+00, 7.57485593D+00, 2.639 / H2+ + DATA TQ_He2p/ 070820 + 1 1.000000000000, 1.021900008186, 1.056024849923, 1.156474960371, He2+ + 2 1.249349997505, 1.342600183054, 1.499974991582, 1.651575122588, He2+ + 3 1.860725147850, 2.081325213308, 2.315549688107, 2.509375108112, He2+ + 4 2.704275054272, 2.954450019590, 3.133249868410, 3.305200274055, He2+ + 5 3.414750016365, 3.527925087891, 3.628799858255, 3.734749700219, He2+ + 6 3.871625229136, 3.943524952820, 4.025774794669, 4.116150013755, He2+ + 7 4.207775413794, 4.389125164044, 4.565349661569, 4.742175230953, He2+ + 8 4.920649961260, 5.109399752285, 5.462824702539, 5.762049895815, He2+ + 9 5.908700073802, 6.000000000000, 13*0.0D+00/ He2+ + DATA Q_He2p/ 070820 + 1 3.05751282D-01, 3.07398840D-01, 3.10880644D-01, 3.30309911D-01, He2+ + 2 3.65054475D-01, 4.18313684D-01, 5.40268817D-01, 6.75990427D-01, He2+ + 3 8.72437391D-01, 1.08515339D+00, 1.31478143D+00, 1.50706374D+00, He2+ + 4 1.70555843D+00, 1.98758577D+00, 2.22435265D+00, 2.48649704D+00, He2+ + 5 2.67234890D+00, 2.88175465D+00, 3.08592109D+00, 3.31846229D+00, He2+ + 6 3.63405452D+00, 3.79790878D+00, 3.97750531D+00, 4.16154720D+00, He2+ + 7 4.33251111D+00, 4.62828110D+00, 4.87472484D+00, 5.09713729D+00, He2+ + 8 5.30708376D+00, 5.51943860D+00, 5.90016322D+00, 6.21156741D+00, He2+ + 9 6.36192120D+00, 6.45500065D+00, 13*0.0D+00, 2.433 / He2+ + DATA TQ_C2p/ 070820 + 1 1.000000000000, 1.024425084374, 1.062450008055, 1.159899839634, C2+ + 2 1.414174934380, 1.767199920335, 2.192150050200, 2.342174782698, C2+ + 3 2.489599845014, 2.809800373125, 2.939424681286, 3.075399897614, C2+ + 4 3.255250061336, 3.652925094874, 3.879399988369, 4.093374910074, C2+ + 5 4.194799735212, 4.300550115875, 4.400524727147, 4.613375055176, C2+ + 6 4.739374878426, 4.868400164617, 5.121525220999, 5.371500206937, C2+ + 7 5.768900209267, 5.908300140268, 6.000000000000, 20*0.0D+00/ C2+ + DATA Q_C2p/ 070820 + 1 1.05732348D+00, 1.07464175D+00, 1.10231967D+00, 1.17684351D+00, C2+ + 2 1.39010005D+00, 1.71403548D+00, 2.12455446D+00, 2.27219660D+00, C2+ + 3 2.41875456D+00, 2.75852464D+00, 2.91538540D+00, 3.09682171D+00, C2+ + 4 3.36364108D+00, 4.04194990D+00, 4.46709801D+00, 4.89154275D+00, C2+ + 5 5.10341868D+00, 5.33311277D+00, 5.55662374D+00, 6.03008536D+00, C2+ + 6 6.29189118D+00, 6.53748721D+00, 6.95487304D+00, 7.30665666D+00, C2+ + 7 7.79660964D+00, 7.95551549D+00, 8.05743656D+00, 20*0.0D+00, C2+ + 8 6.189 / C2+ + DATA TQ_N2p/ 070820 + 1 1.000000000000, 1.062975018169, 1.163549936747, 1.439550037465, N2+ + 2 1.855125007472, 2.318949876436, 2.573425082555, 2.687924932430, N2+ + 3 2.797974763582, 3.011025053120, 3.224100198824, 3.388374992401, N2+ + 4 3.505000120341, 3.623600234603, 3.725125361384, 3.864774821894, N2+ + 5 3.952925265496, 4.050725065182, 4.149499707066, 4.252599590774, N2+ + 6 4.382124765900, 4.448325080739, 4.518600163095, 4.601250180046, N2+ + 7 4.677799834413, 4.828650150575, 5.072100143481, 5.216724862409, N2+ + 8 5.364099928298, 5.560000420421, 5.774824650364, 5.908775061340, N2+ + 9 5.964500044844, 6.000000000000, 13*0.0D+00/ N2+ + DATA Q_N2p/ 070820 + 1 5.98822580D-01, 6.56144819D-01, 7.49401614D-01, 1.01235522D+00, N2+ + 2 1.41896826D+00, 1.87925507D+00, 2.13314687D+00, 2.24812449D+00, N2+ + 3 2.36043600D+00, 2.59194717D+00, 2.85874094D+00, 3.09892855D+00, N2+ + 4 3.29455775D+00, 3.52122723D+00, 3.73928397D+00, 4.07189734D+00, N2+ + 5 4.29826343D+00, 4.56337959D+00, 4.84762324D+00, 5.16211104D+00, N2+ + 6 5.57071516D+00, 5.77682770D+00, 5.98809842D+00, 6.22268377D+00, N2+ + 7 6.42456482D+00, 6.77872535D+00, 7.24697669D+00, 7.48083863D+00, N2+ + 8 7.69616524D+00, 7.95767079D+00, 8.22236428D+00, 8.37893669D+00, N2+ + 9 8.44253189D+00, 8.48262696D+00, 13*0.0D+00, 8.693 / N2+ + DATA TQ_O2p/ 070820 + 1 1.000000000000, 1.026775134597, 1.068775151869, 1.172250123833, O2+ + 2 1.371949939210, 1.559399925671, 1.726349940398, 1.902075123508, O2+ + 3 2.010000229624, 2.117075199319, 2.345800121101, 2.454325031739, O2+ + 4 2.572725198610, 2.753424784313, 3.012524813623, 3.196650054170, O2+ + 5 3.390350296145, 3.578800131631, 3.737450162713, 3.819199818159, O2+ + 6 3.891200153408, 4.037250328970, 4.100075383988, 4.158100167865, O2+ + 7 4.246900315046, 4.322950137582, 4.388475020181, 4.458450309500, O2+ + 8 4.549275049828, 4.639550243668, 4.832725441072, 5.044524974453, O2+ + 9 5.261150044342, 5.496175123374, 5.734424732449, 5.895925297682, O2+ + A 5.959500130583, 6.000000000000, 9*0.0D+00/ O2+ + DATA Q_O2p/ 070820 + 1 7.52434868D-01, 7.71346036D-01, 8.01886871D-01, 8.81212646D-01, O2+ + 2 1.04735652D+00, 1.21458316D+00, 1.37134474D+00, 1.54862659D+00, O2+ + 3 1.66687673D+00, 1.79181807D+00, 2.07577742D+00, 2.21284384D+00, O2+ + 4 2.36077737D+00, 2.58285082D+00, 2.91041657D+00, 3.16771022D+00, O2+ + 5 3.46840603D+00, 3.78964314D+00, 4.08042672D+00, 4.23891510D+00, O2+ + 6 4.38675693D+00, 4.73600770D+00, 4.91824684D+00, 5.10505957D+00, O2+ + 7 5.41468148D+00, 5.68665280D+00, 5.91532819D+00, 6.14763689D+00, O2+ + 8 6.42662159D+00, 6.67825791D+00, 7.14284349D+00, 7.56645115D+00, O2+ + 9 7.93575854D+00, 8.28389547D+00, 8.59658426D+00, 8.79205464D+00, O2+ + A 8.86625072D+00, 8.91284923D+00, 9*0.0D+00, 6.351 / O2+ + DATA TQ_Ne2p/ 070820 + 1 1.000000000000, 1.048575144398, 1.124374996317, 1.320650175472, Ne2+ + 2 1.569475158892, 1.885550139896, 2.005475043803, 2.120374960987, Ne2+ + 3 2.415174925606, 2.641275132196, 2.839775118452, 3.082075359676, Ne2+ + 4 3.299700125624, 3.584700095464, 3.888475017720, 4.094750198843, Ne2+ + 5 4.368450146570, 4.594150086347, 4.872500438594, 5.112150114863, Ne2+ + 6 5.357949991155, 5.625674880915, 5.822150142617, 5.932224937340, Ne2+ + 7 6.000000000000, 22*0.0D+00/ Ne2+ + DATA Q_Ne2p/ 070820 + 1 1.17930330D+00, 1.21932480D+00, 1.28355023D+00, 1.45775930D+00, Ne2+ + 2 1.68974371D+00, 1.99459415D+00, 2.11226115D+00, 2.22666933D+00, Ne2+ + 3 2.54344584D+00, 2.83158976D+00, 3.12389889D+00, 3.52300119D+00, Ne2+ + 4 3.91020936D+00, 4.44334902D+00, 5.03039983D+00, 5.43412864D+00, Ne2+ + 5 5.95809335D+00, 6.35393569D+00, 6.77935977D+00, 7.09781720D+00, Ne2+ + 6 7.39280285D+00, 7.69132916D+00, 7.90120065D+00, 8.01655825D+00, Ne2+ + 7 8.08698787D+00, 22*0.0D+00, 1.246 / Ne2+ + DATA TQ_P2p/ 070820 + 1 1.000000000000, 1.092025212437, 1.238225054731, 1.644049966448, P2+ + 2 1.803324794560, 1.989899788810, 2.133574928782, 2.726050191684, P2+ + 3 3.021525211876, 3.373150304516, 3.494499979957, 3.617650261321, P2+ + 4 3.733174972990, 3.853049861503, 3.948750017324, 4.050650078099, P2+ + 5 4.191549904917, 4.264125151050, 4.343274909891, 4.416824667262, P2+ + 6 4.491850164263, 4.637524819594, 4.807924972233, 4.965300090634, P2+ + 7 5.126799684843, 5.276324913338, 5.566124819814, 5.806525054144, P2+ + 8 5.925950028131, 6.000000000000, 17*0.0D+00/ P2+ + DATA Q_P2p/ 070820 + 1 1.72616102D+00, 1.81384834D+00, 1.95478747D+00, 2.35272920D+00, P2+ + 2 2.51155883D+00, 2.70508456D+00, 2.86607894D+00, 3.68464387D+00, P2+ + 3 4.18858954D+00, 4.86060160D+00, 5.10570259D+00, 5.36061908D+00, P2+ + 4 5.60873230D+00, 5.88499996D+00, 6.12902593D+00, 6.41626040D+00, P2+ + 5 6.84192183D+00, 7.05944609D+00, 7.28573350D+00, 7.48169647D+00, P2+ + 6 7.66563672D+00, 7.97773997D+00, 8.27969039D+00, 8.51596648D+00, P2+ + 7 8.73166509D+00, 8.91637281D+00, 9.25035209D+00, 9.51260710D+00, P2+ + 8 9.63957907D+00, 9.71746334D+00, 17*0.0D+00, 4.937 / P2+ + DATA TQ_S2p/ 070820 + 1 1.000000000000, 1.054799812521, 1.139674868302, 1.378450074811, S2+ + 2 1.796850117739, 1.947625217370, 2.091549892493, 2.411450159523, S2+ + 3 2.576800205599, 2.744699938891, 3.013575031108, 3.190974776137, S2+ + 4 3.367925221492, 3.519050254192, 3.657050153450, 3.821474999976, S2+ + 5 3.924650114983, 4.032975202819, 4.141950006286, 4.282950202619, S2+ + 6 4.439224707861, 4.616075002299, 4.774649664089, 5.111124893586, S2+ + 7 5.339700081501, 5.596974944560, 5.798249811515, 5.923699911087, S2+ + 8 6.000000000000, 18*0.0D+00/ S2+ + DATA Q_S2p/ 070820 + 1 1.42398737D+00, 1.47608544D+00, 1.55738953D+00, 1.78915191D+00, S2+ + 2 2.20162783D+00, 2.35153092D+00, 2.49636832D+00, 2.84922834D+00, S2+ + 3 3.06736834D+00, 3.31893495D+00, 3.77195562D+00, 4.09357862D+00, S2+ + 4 4.42558707D+00, 4.71543254D+00, 4.98580407D+00, 5.32390718D+00, S2+ + 5 5.55331297D+00, 5.81371922D+00, 6.09456447D+00, 6.47297728D+00, S2+ + 6 6.88564578D+00, 7.31387005D+00, 7.65130717D+00, 8.23482277D+00, S2+ + 7 8.55721191D+00, 8.87705435D+00, 9.10756662D+00, 9.24555899D+00, S2+ + 8 9.32791437D+00, 18*0.0D+00, 5.128 / S2+ + DATA TQ_H2m/ 070820 + 1 1.000000000000, 1.230600032435, 1.447175234009, 1.644199969761, H2- + 2 1.810049944216, 2.008424897919, 2.114449850813, 2.223900148417, H2- + 3 2.404549796664, 2.501874689456, 2.604424640226, 2.863225060205, H2- + 4 2.976425144966, 3.086599778275, 3.361875052447, 3.510550133593, H2- + 5 3.643350102121, 3.777500169095, 3.913900152042, 4.025274690889, H2- + 6 4.138575037126, 4.427199819915, 4.650524736786, 4.994524954856, H2- + 7 5.324999812013, 5.580525048580, 5.779499797205, 5.917149594488, H2- + 8 6.000000000000, 18*0.0D+00/ H2- + DATA Q_H2m/ 070820 + 1 1.76091276D-01, 1.76110551D-01, 1.77077438D-01, 1.85105934D-01, H2- + 2 2.06802615D-01, 2.63091442D-01, 3.12988997D-01, 3.81723764D-01, H2- + 3 5.25850671D-01, 6.12592376D-01, 7.07287298D-01, 9.55021923D-01, H2- + 4 1.06691843D+00, 1.17922212D+00, 1.49313653D+00, 1.69747479D+00, H2- + 5 1.90923140D+00, 2.15210024D+00, 2.41888334D+00, 2.64076689D+00, H2- + 6 2.86366113D+00, 3.39895608D+00, 3.76589508D+00, 4.25092045D+00, H2- + 7 4.65318854D+00, 4.93888160D+00, 5.15217690D+00, 5.29663105D+00, H2- + 8 5.38267523D+00, 18*0.0D+00, 0.139 / H2- + DATA TQ_C2m/ 070820 + 1 1.000000000000, 1.072700206488, 1.191700088404, 1.525975121439, C2- + 2 1.856775048908, 2.236900057839, 2.406825118272, 2.567000007965, C2- + 3 2.719175104919, 2.945524815696, 3.095175239386, 3.246925302841, C2- + 4 3.399724670755, 3.531300010984, 3.640375267889, 3.757674745751, C2- + 5 3.858574900272, 3.974925371246, 4.105349620423, 4.202725305700, C2- + 6 4.301949875461, 4.433125014210, 4.554150124643, 4.658850044343, C2- + 7 4.756199918689, 4.930200288239, 5.106374831593, 5.351275163198, C2- + 8 5.613674993977, 5.880000100173, 6.000000000000, 16*0.0D+00/ C2- + DATA Q_C2m/ 070820 + 1 6.38626501D-01, 7.05451754D-01, 8.16974174D-01, 1.13866703D+00, C2- + 2 1.46374661D+00, 1.84106464D+00, 2.01044196D+00, 2.17077289D+00, C2- + 3 2.32592808D+00, 2.57470238D+00, 2.76096473D+00, 2.97204609D+00, C2- + 4 3.20706577D+00, 3.42655598D+00, 3.62240307D+00, 3.85566088D+00, C2- + 5 4.08530836D+00, 4.38725175D+00, 4.75574645D+00, 5.03459112D+00, C2- + 6 5.31189575D+00, 5.65918911D+00, 5.95362579D+00, 6.18472493D+00, C2- + 7 6.37911408D+00, 6.68103075D+00, 6.93943382D+00, 7.24987114D+00, C2- + 8 7.55094492D+00, 7.84057594D+00, 7.96780699D+00, 16*0.0D+00, C2- + 9 8.130 / C2- + DATA TQ_LiH/ 070820 + 1 1.000000000000, 1.024500086928, 1.062675012498, 1.160324850430, LiH + 2 1.285249843264, 1.427574765228, 1.793450043898, 2.216324929048, LiH + 3 2.351450139487, 2.488999938908, 2.850875231735, 2.994125040949, LiH + 4 3.149824633945, 3.297899744966, 3.441174842444, 3.543174676372, LiH + 5 3.637999901490, 3.705299990133, 3.773624840030, 3.912550385195, LiH + 6 3.987325169285, 4.062275052225, 4.206025144788, 4.278125055711, LiH + 7 4.354274678908, 4.437874947947, 4.522999938250, 4.699999824634, LiH + 8 4.831125186144, 4.984449738793, 5.135850091898, 5.293424736887, LiH + 9 5.584900051305, 5.860349725517, 5.944374796927, 6.000000000000, LiH + A 11*0.0D+00/ LiH + DATA Q_LiH/ 070820 + 1 1.35052985D-01, 1.49978809D-01, 1.74464003D-01, 2.42844694D-01, LiH + 2 3.39562723D-01, 4.58727440D-01, 7.91422670D-01, 1.19972013D+00, LiH + 3 1.33298774D+00, 1.47020639D+00, 1.86212306D+00, 2.04549894D+00, LiH + 4 2.27064072D+00, 2.51152540D+00, 2.77205055D+00, 2.97613217D+00, LiH + 5 3.17899963D+00, 3.32903177D+00, 3.48592458D+00, 3.82881480D+00, LiH + 6 4.03709343D+00, 4.26621355D+00, 4.73799142D+00, 4.97211344D+00, LiH + 7 5.20735691D+00, 5.44710252D+00, 5.67007688D+00, 6.07066996D+00, LiH + 8 6.32188037D+00, 6.57850565D+00, 6.80268105D+00, 7.01381358D+00, LiH + 9 7.36559132D+00, 7.67081494D+00, 7.76076657D+00, 7.81973138D+00, LiH + A 11*0.0D+00, 2.416 / LiH + DATA TQ_BeH/ 070820 + 1 1.000000000000, 1.025825118198, 1.066150085047, 1.166924999251, BeH + 2 1.292450034910, 1.433324896396, 1.639724857748, 1.857950079602, BeH + 3 2.101175189873, 2.362400159004, 2.531750103629, 2.685725289858, BeH + 4 2.924125003956, 3.079225071973, 3.215974980940, 3.330625047433, BeH + 5 3.509550130035, 3.689924612863, 3.757424721776, 3.833425307534, BeH + 6 3.968299890894, 4.114174918637, 4.214800129533, 4.326825192713, BeH + 7 4.443999850985, 4.551499944619, 4.837724662171, 5.193899883283, BeH + 8 5.492150233937, 5.829674986174, 5.932374912931, 6.000000000000, BeH + 9 15*0.0D+00/ BeH + DATA Q_BeH/ 070820 + 1 6.51544459D-02, 7.62765116D-02, 9.55810321D-02, 1.53019135D-01, BeH + 2 2.38848179D-01, 3.48070873D-01, 5.23986886D-01, 7.22827216D-01, BeH + 3 9.53642837D-01, 1.20787080D+00, 1.37500999D+00, 1.52914984D+00, BeH + 4 1.78192464D+00, 1.96737251D+00, 2.15121054D+00, 2.32182645D+00, BeH + 5 2.62027437D+00, 2.97174163D+00, 3.12192497D+00, 3.30554330D+00, BeH + 6 3.66654331D+00, 4.08914067D+00, 4.38510607D+00, 4.70796534D+00, BeH + 7 5.03139133D+00, 5.31243121D+00, 5.98896582D+00, 6.69902072D+00, BeH + 8 7.18415785D+00, 7.63991106D+00, 7.76511257D+00, 7.84507263D+00, BeH + 9 15*0.0D+00, 1.961 / BeH + DATA TQ_BH/ 070820 + 1 1.000000000000, 1.027150141070, 1.069625174036, 1.174025169028, BH + 2 1.304274799637, 1.445225185406, 1.648200042184, 1.863275055045, BH + 3 2.112675156964, 2.379675055616, 2.557474899847, 2.727399971703, BH + 4 3.006099925581, 3.116125013111, 3.234574716208, 3.459675091709, BH + 5 3.648824807058, 3.777550160559, 3.896325232077, 4.042624553703, BH + 6 4.155774896469, 4.279924751118, 4.539924993986, 4.765900189189, BH + 7 5.346025101677, 5.596225064950, 5.799425067712, 5.923899953222, BH + 8 6.000000000000, 18*0.0D+00/ BH + DATA Q_BH/ 070820 + 1 4.15504501D-02, 5.05662129D-02, 6.69399420D-02, 1.18345460D-01, BH + 2 2.00671250D-01, 3.05370893D-01, 4.74095211D-01, 6.67212071D-01, BH + 3 9.01999156D-01, 1.16082379D+00, 1.33588411D+00, 1.50550422D+00, BH + 4 1.80229702D+00, 1.93414966D+00, 2.08993480D+00, 2.43136313D+00, BH + 5 2.77093497D+00, 3.03732641D+00, 3.30950223D+00, 3.66650659D+00, BH + 6 3.94681478D+00, 4.24984884D+00, 4.84510594D+00, 5.29691493D+00, BH + 7 6.18962809D+00, 6.49781029D+00, 6.72997451D+00, 6.86678512D+00, BH + 8 6.94891100D+00, 18*0.0D+00, 3.526 / BH + DATA TQ_CH/ 070820 + 1 1.000000000000, 1.173400153049, 1.352299968787, 1.501275029849, CH + 2 1.645824998336, 1.889099838928, 2.089299991354, 2.339149982452, CH + 3 2.590700042421, 2.755125098355, 2.914250076732, 3.257199743645, CH + 4 3.412325335072, 3.589975154366, 3.726075198994, 3.831650279674, CH + 5 3.943250001997, 4.090675046569, 4.166849658089, 4.246025127661, CH + 6 4.353949734018, 4.456725299918, 4.652200103761, 4.824849816870, CH + 7 4.993625104189, 5.239499840183, 5.366225027662, 5.501924682728, CH + 8 5.675225153896, 5.824449898742, 5.931275091934, 5.973149977475, CH + 9 6.000000000000, 14*0.0D+00/ CH + DATA Q_CH/ 070820 + 1 1.07938797D+00, 1.08220703D+00, 1.09814903D+00, 1.13262998D+00, CH + 2 1.18892732D+00, 1.32908283D+00, 1.47621589D+00, 1.68573211D+00, CH + 3 1.91467341D+00, 2.07086946D+00, 2.22814186D+00, 2.62299670D+00, CH + 4 2.84972340D+00, 3.15978821D+00, 3.43548588D+00, 3.67297643D+00, CH + 5 3.94482883D+00, 4.32242285D+00, 4.51712015D+00, 4.71419656D+00, CH + 6 4.97008915D+00, 5.19879308D+00, 5.60046806D+00, 5.93381537D+00, CH + 7 6.25044871D+00, 6.69183963D+00, 6.90412671D+00, 7.11716801D+00, CH + 8 7.36796149D+00, 7.56704273D+00, 7.70161935D+00, 7.75283327D+00, CH + 9 7.78525985D+00, 14*0.0D+00, 3.459 / CH + DATA TQ_NH/ 070820 + 1 1.000000000000, 1.033799806966, 1.087400090412, 1.214300128751, NH + 2 1.380375111127, 1.509025202161, 1.743574862759, 1.992774839548, NH + 3 2.241100014623, 2.498825179425, 2.671974741775, 2.839074965766, NH + 4 2.986900054716, 3.147225086403, 3.354399634102, 3.484274782530, NH + 5 3.607550068234, 3.752924668295, 3.854724597894, 3.935850297345, NH + 6 4.013149953365, 4.175000195062, 4.251399766906, 4.330024930191, NH + 7 4.435325362458, 4.536550177429, 4.724025182026, 4.894600380645, NH + 8 5.062025072611, 5.328575163963, 5.621500211944, 5.859399751340, NH + 9 5.944749734512, 6.000000000000, 13*0.0D+00/ NH + DATA Q_NH/ 070820 + 1 4.88794663D-01, 4.93630140D-01, 5.04157775D-01, 5.45651989D-01, NH + 2 6.34708210D-01, 7.23604309D-01, 9.11981718D-01, 1.13383714D+00, NH + 3 1.36718143D+00, 1.61664972D+00, 1.78687411D+00, 1.95316843D+00, NH + 4 2.10444689D+00, 2.27995836D+00, 2.53929105D+00, 2.72699055D+00, NH + 5 2.92681652D+00, 3.19656177D+00, 3.41368164D+00, 3.60544416D+00, NH + 6 3.80196216D+00, 4.23673832D+00, 4.44146358D+00, 4.64537179D+00, NH + 7 4.90285077D+00, 5.13135394D+00, 5.50891002D+00, 5.81281886D+00, NH + 8 6.08565145D+00, 6.48022093D+00, 6.86604427D+00, 7.15063712D+00, NH + 9 7.24805355D+00, 7.31005542D+00, 13*0.0D+00, 3.406 / NH + DATA TQ_OH/ 070820 + 1 1.000000000000, 1.208724996808, 1.465825166175, 1.565150042784, OH + 2 1.671150102995, 1.836800071062, 2.110099698252, 2.339625084024, OH + 3 2.588449818391, 2.767174973546, 2.925825053371, 3.178374943951, OH + 4 3.375624906686, 3.613674991653, 3.709400132708, 3.799074992512, OH + 5 3.930750188759, 4.051949854192, 4.144775406157, 4.237250141562, OH + 6 4.389225186177, 4.517274956027, 4.676924870557, 4.783900024867, OH + 7 4.894600380645, 5.003049700843, 5.185600313879, 5.447500242678, OH + 8 5.746200145710, 5.902425151557, 5.961849728222, 6.000000000000, OH + 9 15*0.0D+00/ OH + DATA Q_OH/ 070820 + 1 1.07919813D+00, 1.08016888D+00, 1.09772270D+00, 1.11783602D+00, OH + 2 1.15088024D+00, 1.22645146D+00, 1.40318914D+00, 1.58582710D+00, OH + 3 1.80512358D+00, 1.97134077D+00, 2.12384152D+00, 2.38508416D+00, OH + 4 2.62282127D+00, 2.96847032D+00, 3.12793307D+00, 3.28942608D+00, OH + 5 3.55126392D+00, 3.81864826D+00, 4.03532200D+00, 4.25583594D+00, OH + 6 4.62463334D+00, 4.94598910D+00, 5.35557988D+00, 5.62311555D+00, OH + 7 5.88446380D+00, 6.12128175D+00, 6.47647742D+00, 6.90630461D+00, OH + 8 7.31667094D+00, 7.50907137D+00, 7.57939525D+00, 7.62384258D+00, OH + 9 15*0.0D+00, 4.406 / OH + DATA TQ_HF/ 070820 + 1 1.000000000000, 1.037124879301, 1.098174875079, 1.247649936558, HF + 2 1.375450017278, 1.537099879224, 1.732850090232, 1.967575202280, HF + 3 2.254725072319, 2.621975301731, 2.794599978907, 2.961699759104, HF + 4 3.113550018859, 3.274699675067, 3.506474875632, 3.698850010909, HF + 5 3.887324831845, 4.018625180801, 4.111274935872, 4.206400224865, HF + 6 4.288800148041, 4.390675241300, 4.467099811312, 4.549175028768, HF + 7 4.677999877295, 4.813799784802, 4.946299982179, 5.080850107457, HF + 8 5.403549972397, 5.727100048457, 5.894925428607, 5.958850239584, HF + 9 6.000000000000, 14*0.0D+00/ HF + DATA Q_HF/ 070820 + 1 3.50501696D-03, 5.67609349D-03, 1.14923002D-02, 4.38057874D-02, HF + 2 9.73393641D-02, 1.95355050D-01, 3.42947169D-01, 5.43552461D-01, HF + 3 8.08252497D-01, 1.16254050D+00, 1.33248554D+00, 1.49915626D+00, HF + 4 1.65562132D+00, 1.83462494D+00, 2.13340810D+00, 2.42863038D+00, HF + 5 2.76556254D+00, 3.03279775D+00, 3.23572290D+00, 3.45130081D+00, HF + 6 3.64166044D+00, 3.88383408D+00, 4.07349162D+00, 4.28546504D+00, HF + 7 4.62747240D+00, 4.98161243D+00, 5.30628797D+00, 5.60983624D+00, HF + 8 6.23325956D+00, 6.73465015D+00, 6.95944244D+00, 7.04040091D+00, HF + 9 7.09136540D+00, 14*0.0D+00, 5.852 / HF + DATA TQ_NaH/ 070820 + 1 1.000000000000, 1.023825063940, 1.060899972876, 1.156125017134, NaH + 2 1.411099873437, 1.751600038514, 2.141650069651, 2.391300126859, NaH + 3 2.535374932932, 2.764875330776, 2.897899970035, 3.037750332450, NaH + 4 3.263875102620, 3.480699690231, 3.591824853882, 3.766800032324, NaH + 5 3.915499881774, 4.030624872391, 4.199649865097, 4.329949932923, NaH + 6 4.502524592244, 4.664600024220, 4.969725197225, 5.126349761523, NaH + 7 5.291499699219, 5.582425441726, 5.848250010250, 5.940024586445, NaH + 8 6.000000000000, 18*0.0D+00/ NaH + DATA Q_NaH/ 070820 + 1 2.61321662D-01, 2.79431279D-01, 3.08263122D-01, 3.85466601D-01, NaH + 2 6.08392080D-01, 9.27616764D-01, 1.30774365D+00, 1.55574095D+00, NaH + 3 1.70280181D+00, 1.95759800D+00, 2.12556107D+00, 2.32256219D+00, NaH + 4 2.68787450D+00, 3.09717137D+00, 3.33406854D+00, 3.74163115D+00, NaH + 5 4.11326746D+00, 4.41614720D+00, 4.87217471D+00, 5.21146250D+00, NaH + 6 5.61900821D+00, 5.95138759D+00, 6.46483605D+00, 6.68698117D+00, NaH + 7 6.90087708D+00, 7.24415850D+00, 7.53543715D+00, 7.63298415D+00, NaH + 8 7.69612841D+00, 18*0.0D+00, 1.874 / NaH + DATA TQ_MgH/ 070820 + 1 1.000000000000, 1.024600090334, 1.062900016751, 1.161449881240, MgH + 2 1.425700063803, 1.786699878423, 2.213899912582, 2.355674681071, MgH + 3 2.502649622747, 2.640400275037, 2.868875070716, 3.000974836940, MgH + 4 3.143125051267, 3.317425083550, 3.421799788304, 3.514450215621, MgH + 5 3.653799941257, 3.939974606728, 4.089975159591, 4.208000376189, MgH + 6 4.314374678332, 4.409974858808, 4.635625119687, 4.796599809618, MgH + 7 4.955700090261, 5.232600046992, 5.530099741504, 5.836049855758, MgH + 8 5.935200375597, 6.000000000000, 17*0.0D+00/ MgH + DATA Q_MgH/ 070820 + 1 5.08273203D-01, 5.25741345D-01, 5.53802531D-01, 6.30137675D-01, MgH + 2 8.55556570D-01, 1.19105186D+00, 1.60660154D+00, 1.74679029D+00, MgH + 3 1.89347781D+00, 2.03432602D+00, 2.28845983D+00, 2.45568128D+00, MgH + 4 2.65689910D+00, 2.93623191D+00, 3.12265831D+00, 3.30305055D+00, MgH + 5 3.60670749D+00, 4.33711051D+00, 4.74461442D+00, 5.05614928D+00, MgH + 6 5.32051602D+00, 5.54230488D+00, 6.01259082D+00, 6.31381354D+00, MgH + 7 6.59066133D+00, 7.02740942D+00, 7.43737626D+00, 7.80998436D+00, MgH + 8 7.92326462D+00, 7.99582185D+00, 17*0.0D+00, 1.260 / MgH + DATA TQ_AlH/ 070820 + 1 1.000000000000, 1.024700093739, 1.063150021477, 1.162174901095, AlH + 2 1.424750174919, 1.763499840082, 2.204849943981, 2.402350112069, AlH + 3 2.572800186176, 2.847149892497, 3.019975447026, 3.192525104130, AlH + 4 3.345150265338, 3.461324819234, 3.580324996310, 3.681375064910, AlH + 5 3.787325354642, 3.930400251560, 4.006599841036, 4.086474796391, AlH + 6 4.188049916581, 4.277525157242, 4.480299620016, 4.635650115615, AlH + 7 4.792924631644, 5.143550160128, 5.493550125855, 5.785324917908, AlH + 8 5.916649678051, 6.000000000000, 17*0.0D+00/ AlH + DATA Q_AlH/ 070820 + 1 1.79398302D-01, 1.96125505D-01, 2.23156241D-01, 2.97480046D-01, AlH + 2 5.17470284D-01, 8.29169723D-01, 1.25654030D+00, 1.45159173D+00, AlH + 3 1.62184739D+00, 1.91204704D+00, 2.12117837D+00, 2.36064154D+00, AlH + 4 2.60024303D+00, 2.80045005D+00, 3.02275436D+00, 3.22705549D+00, AlH + 5 3.45652241D+00, 3.77983022D+00, 3.95004436D+00, 4.12193867D+00, AlH + 6 4.32742438D+00, 4.49530056D+00, 4.83492309D+00, 5.06573817D+00, AlH + 7 5.28152430D+00, 5.71873427D+00, 6.11479811D+00, 6.42657377D+00, AlH + 8 6.56355142D+00, 6.64973148D+00, 17*0.0D+00, 2.936 / AlH + DATA TQ_SiH/ 070820 + 1 1.000000000000, 1.035049830080, 1.089700157215, 1.226274922073, SiH + 2 1.376400037083, 1.529625221137, 1.728699996521, 1.972124852152, SiH + 3 2.209975059077, 2.470025247938, 2.686200213277, 2.985149685851, SiH + 4 3.111024874541, 3.235899845266, 3.515550239349, 3.618850076618, SiH + 5 3.811800118293, 3.932874959875, 4.086999707121, 4.231174787554, SiH + 6 4.471250064145, 4.601875069066, 4.771750152870, 4.941349866798, SiH + 7 5.067175053447, 5.199674865453, 5.341049967058, 5.477175021575, SiH + 8 5.838299785989, 5.935400342463, 6.000000000000, 16*0.0D+00/ SiH + DATA Q_SiH/ 070820 + 1 1.08936696D+00, 1.09330412D+00, 1.10151722D+00, 1.13512154D+00, SiH + 2 1.19528492D+00, 1.27960704D+00, 1.41632243D+00, 1.61247585D+00, SiH + 3 1.82352756D+00, 2.06729080D+00, 2.27746301D+00, 2.59565620D+00, SiH + 4 2.75033271D+00, 2.92042686D+00, 3.36566858D+00, 3.55365574D+00, SiH + 5 3.94845161D+00, 4.23070381D+00, 4.61500758D+00, 4.97471134D+00, SiH + 6 5.54634292D+00, 5.84671565D+00, 6.22947751D+00, 6.59677457D+00, SiH + 7 6.85309645D+00, 7.10384502D+00, 7.34847630D+00, 7.56307794D+00, SiH + 8 8.05511973D+00, 8.17361479D+00, 8.25015195D+00, 16*0.0D+00, SiH + 9 3.030 / SiH + DATA TQ_PH/ 070820 + 1 1.000000000000, 1.026125123376, 1.066800101211, 1.170100070462, PH + 2 1.304199798613, 1.454599912580, 1.643149946573, 1.846049827844, PH + 3 2.088999928006, 2.339250003836, 2.533425115661, 2.715875016334, PH + 4 2.859124797568, 3.006299891939, 3.253099709690, 3.541749659325, PH + 5 3.763249957841, 3.862950123204, 3.965325105991, 4.107024963398, PH + 6 4.179150124977, 4.254400000767, 4.353549801846, 4.448200101606, PH + 7 4.621900291001, 4.802749827573, 4.981774928336, 5.244724927171, PH + 8 5.555850158025, 5.844725212621, 5.938649804396, 6.000000000000, PH + 9 15*0.0D+00/ PH + DATA Q_PH/ 070820 + 1 5.80983186D-01, 5.95221598D-01, 6.19029320D-01, 6.87066997D-01, PH + 2 7.87539478D-01, 9.11403333D-01, 1.07775658D+00, 1.26563661D+00, PH + 3 1.49797968D+00, 1.74230296D+00, 1.93407078D+00, 2.11622595D+00, PH + 4 2.26334670D+00, 2.42433083D+00, 2.73601721D+00, 3.19771185D+00, PH + 5 3.64571364D+00, 3.87896657D+00, 4.13766356D+00, 4.51200454D+00, PH + 6 4.70042923D+00, 4.88998942D+00, 5.12446102D+00, 5.33037401D+00, PH + 7 5.66759416D+00, 5.97942185D+00, 6.26428774D+00, 6.65023591D+00, PH + 8 7.05978543D+00, 7.40265162D+00, 7.50846383D+00, 7.57641934D+00, PH + 9 15*0.0D+00, 3.028 / PH + DATA TQ_HS/ 070820 + 1 1.000000000000, 1.033824807423, 1.087525092817, 1.228049958588, HS + 2 1.367299827334, 1.507150157465, 1.734825133690, 1.935974975560, HS + 3 2.165424874516, 2.378999908238, 2.587324640122, 2.770550382910, HS + 4 3.188299858056, 3.561450165949, 3.669900039162, 3.801924863778, HS + 5 3.887399818667, 3.978924732679, 4.131249916780, 4.201500127916, HS + 6 4.280549857890, 4.374150132554, 4.465475085298, 4.671199882467, HS + 7 4.890300293536, 5.167899627539, 5.518425129391, 5.762324850184, HS + 8 5.909824886867, 6.000000000000, 17*0.0D+00/ HS + DATA Q_HS/ 070820 + 1 7.81525218D-01, 7.83186883D-01, 7.87090169D-01, 8.07782802D-01, HS + 2 8.47856092D-01, 9.09066425D-01, 1.04702682D+00, 1.19795795D+00, HS + 3 1.39178181D+00, 1.58541585D+00, 1.78203160D+00, 1.95985177D+00, HS + 4 2.41443559D+00, 2.96018615D+00, 3.15072639D+00, 3.40714695D+00, HS + 5 3.59077424D+00, 3.80303624D+00, 4.17624215D+00, 4.34693911D+00, HS + 6 4.53205276D+00, 4.73866987D+00, 4.92652158D+00, 5.30687383D+00, HS + 7 5.66319206D+00, 6.06177529D+00, 6.50201563D+00, 6.78040320D+00, HS + 8 6.94160972D+00, 7.03824205D+00, 17*0.0D+00, 3.614 / HS + DATA TQ_HCl/ 070820 + 1 1.000000000000, 1.024175075860, 1.061949996707, 1.155275154985, HCl + 2 1.281275012396, 1.419900077318, 1.619924888617, 1.825824836663, HCl + 3 2.161750233638, 2.504650032127, 2.683300052519, 2.839325020297, HCl + 4 3.091799860420, 3.259000010167, 3.414575044111, 3.628299748346, HCl + 5 3.745399964299, 3.866250050744, 4.026549955528, 4.096974930833, HCl + 6 4.168549776897, 4.266250138743, 4.326875203363, 4.382224749135, HCl + 7 4.433650126272, 4.513099938580, 4.577475321624, 4.647400042280, HCl + 8 4.717249762713, 4.806700019631, 4.897325061972, 5.082125385609, HCl + 9 5.455350002667, 5.699024965827, 5.880400037135, 5.953375193794, HCl + A 6.000000000000, 10*0.0D+00/ HCl + DATA Q_HCl/ 070820 + 1 6.04745499D-02, 7.04340892D-02, 8.77296973D-02, 1.38698740D-01, HCl + 2 2.22303916D-01, 3.27841963D-01, 4.96214625D-01, 6.82056353D-01, HCl + 3 1.00051782D+00, 1.33571449D+00, 1.51263055D+00, 1.66893641D+00, HCl + 4 1.93647637D+00, 2.13759473D+00, 2.35024942D+00, 2.68665751D+00, HCl + 5 2.89348660D+00, 3.12584308D+00, 3.46849120D+00, 3.63127864D+00, HCl + 6 3.80489224D+00, 4.06368101D+00, 4.24542788D+00, 4.42976822D+00, HCl + 7 4.61627882D+00, 4.92472298D+00, 5.18175855D+00, 5.45764293D+00, HCl + 8 5.72325778D+00, 6.04376626D+00, 6.34408712D+00, 6.88254792D+00, HCl + 9 7.71511152D+00, 8.12456142D+00, 8.38458628D+00, 8.48139685D+00, HCl + A 8.54134678D+00, 10*0.0D+00, 4.419 / HCl + DATA TQ_KH/ 070820 + 1 1.000000000000, 1.058424917560, 1.149325082136, 1.390524870935, KH + 2 1.691925101230, 2.029324844424, 2.207750422239, 2.375000007897, KH + 3 2.594750220414, 2.806849994726, 3.189399667687, 3.305250265420, KH + 4 3.442075039304, 3.532250216476, 3.629800078074, 3.769200289952, KH + 5 3.844300117229, 3.922574676162, 4.022675028439, 4.112150127045, KH + 6 4.299275044639, 4.483174974715, 4.668299714364, 4.864399872009, KH + 7 5.076425112137, 5.446975122773, 5.775824791290, 6.000000000000, KH + 8 19*0.0D+00/ KH + DATA Q_KH/ 070820 + 1 6.86822243D-01, 7.36090780D-01, 8.15068903D-01, 1.03470546D+00, KH + 2 1.32185790D+00, 1.65198334D+00, 1.82872723D+00, 1.99648056D+00, KH + 3 2.22880478D+00, 2.48472078D+00, 3.06425641D+00, 3.27133158D+00, KH + 4 3.53760119D+00, 3.72847620D+00, 3.94855797D+00, 4.27498632D+00, KH + 5 4.44768303D+00, 4.61993611D+00, 4.82502454D+00, 4.99280524D+00, KH + 6 5.30043643D+00, 5.55954602D+00, 5.79370273D+00, 6.02481808D+00, KH + 7 6.26268701D+00, 6.65969674D+00, 7.00008438D+00, 7.22855583D+00, KH + 8 19*0.0D+00, 1.759 / KH + DATA TQ_CaH/ 070820 + 1 1.000000000000, 1.024600090334, 1.062900016751, 1.161224875078, CaH + 2 1.418175025408, 1.735350145567, 2.193549951582, 2.349050179280, CaH + 3 2.496800255657, 2.844975249949, 3.001774703147, 3.166224743194, CaH + 4 3.310000409143, 3.459500122024, 3.565449663294, 3.690899792355, CaH + 5 3.775874811595, 3.892274971433, 4.088699882703, 4.169399959875, CaH + 6 4.259750163794, 4.365649902864, 4.470550185306, 4.689324705591, CaH + 7 4.904749773213, 5.136749929839, 5.476850076902, 5.739649817611, CaH + 8 5.896825155262, 5.959900063505, 6.000000000000, 16*0.0D+00/ CaH + DATA Q_CaH/ 070820 + 1 6.07112027D-01, 6.26607170D-01, 6.57547675D-01, 7.39831451D-01, CaH + 2 9.68968614D-01, 1.26850432D+00, 1.71609544D+00, 1.87002327D+00, CaH + 3 2.01788354D+00, 2.39804530D+00, 2.60059188D+00, 2.84014415D+00, CaH + 4 3.07198530D+00, 3.33493608D+00, 3.53750075D+00, 3.80379836D+00, CaH + 5 4.00710385D+00, 4.31980712D+00, 4.90508412D+00, 5.14636082D+00, CaH + 6 5.40629637D+00, 5.69199383D+00, 5.95299865D+00, 6.43318241D+00, CaH + 7 6.83919275D+00, 7.22011373D+00, 7.69696281D+00, 8.01868695D+00, CaH + 8 8.19843484D+00, 8.26862694D+00, 8.31276815D+00, 16*0.0D+00, CaH + 9 2.270 / CaH + DATA TQ_TiH/ 070820 + 1 1.000000000000, 1.098574882803, 1.276300120171, 1.467100192320, TiH + 2 1.655875053184, 1.816375102377, 1.962775106907, 2.259750180244, TiH + 3 2.449149944258, 2.620675020303, 2.782575255160, 2.939274704990, TiH + 4 3.077575342405, 3.207300404949, 3.395800320101, 3.529799764301, TiH + 5 3.658325117187, 3.813424851027, 3.979549627810, 4.085499962177, TiH + 6 4.187749967688, 4.369000049181, 4.583575262773, 4.743825076276, TiH + 7 4.931600042584, 5.127924661237, 5.464550069624, 5.766525086305, TiH + 8 5.910299920246, 6.000000000000, 17*0.0D+00/ TiH + DATA Q_TiH/ 070820 + 1 1.14731427D+00, 1.15026516D+00, 1.16776275D+00, 1.21845907D+00, TiH + 2 1.31621745D+00, 1.44392411D+00, 1.59616167D+00, 1.98043085D+00, TiH + 3 2.24768070D+00, 2.49650481D+00, 2.74861761D+00, 3.02321479D+00, TiH + 4 3.29647073D+00, 3.57905185D+00, 4.03173583D+00, 4.38363952D+00, TiH + 5 4.74397821D+00, 5.19467377D+00, 5.66365980D+00, 5.94099684D+00, TiH + 6 6.18711273D+00, 6.56691169D+00, 6.93328916D+00, 7.16528187D+00, TiH + 7 7.40979337D+00, 7.64618481D+00, 8.02434700D+00, 8.34596979D+00, TiH + 8 8.49552678D+00, 8.58802236D+00, 17*0.0D+00, 2.071 / TiH + DATA TQ_CrH/ 070820 + 1 1.000000000000, 1.023975069049, 1.061324982522, 1.157399810356, CrH + 2 1.414874947605, 1.787574900679, 2.241350065711, 2.405424813012, CrH + 3 2.568224993469, 2.892249981093, 3.021300247353, 3.165724827100, CrH + 4 3.283325138671, 3.404699792102, 3.490949970251, 3.581850328826, CrH + 5 3.666999633919, 3.737325136908, 3.801174989984, 3.980424639070, CrH + 6 4.066274840722, 4.155924928910, 4.262999909653, 4.371025095009, CrH + 7 4.604324647995, 4.944574777741, 5.312075064027, 5.588324797528, CrH + 8 5.820074720758, 5.930475222118, 6.000000000000, 16*0.0D+00/ CrH + DATA Q_CrH/ 070820 + 1 9.65476407D-01, 9.81944940D-01, 1.00850396D+00, 1.08112817D+00, CrH + 2 1.29732439D+00, 1.64141098D+00, 2.08222760D+00, 2.24449578D+00, CrH + 3 2.40723461D+00, 2.75539777D+00, 2.91536760D+00, 3.11525601D+00, CrH + 4 3.29558662D+00, 3.49971954D+00, 3.65864010D+00, 3.84380616D+00, CrH + 5 4.03937278D+00, 4.21929709D+00, 4.39594822D+00, 4.92788635D+00, CrH + 6 5.18161479D+00, 5.43521982D+00, 5.71785997D+00, 5.97897398D+00, CrH + 7 6.46652920D+00, 7.03303336D+00, 7.52374307D+00, 7.84654758D+00, CrH + 8 8.10055589D+00, 8.21812710D+00, 8.29133293D+00, 16*0.0D+00, CrH + 9 1.918 / CrH + DATA TQ_MnH/ 070820 + 1 1.000000000000, 1.024475086077, 1.062625011553, 1.160749862069, MnH + 2 1.419675070548, 1.748674967951, 2.188774780509, 2.377149640534, MnH + 3 2.555325244928, 2.817325088285, 2.929300148217, 3.045525000236, MnH + 4 3.372125330642, 3.475950224833, 3.633524910764, 3.719150072661, MnH + 5 3.809650333407, 3.965100146739, 4.129124938013, 4.235399743326, MnH + 6 4.339049940725, 4.533900032069, 4.678149909456, 4.843049851992, MnH + 7 5.016974999157, 5.194374805594, 5.527475159697, 5.811525166774, MnH + 8 5.926599920822, 6.000000000000, 17*0.0D+00/ MnH + DATA Q_MnH/ 070820 + 1 1.05941964D+00, 1.07698083D+00, 1.10518568D+00, 1.18171165D+00, MnH + 2 1.40321603D+00, 1.70840262D+00, 2.13572464D+00, 2.32198235D+00, MnH + 3 2.50031490D+00, 2.77900358D+00, 2.91204687D+00, 3.06313324D+00, MnH + 4 3.56846690D+00, 3.75588718D+00, 4.07231926D+00, 4.26402456D+00, MnH + 5 4.48092462D+00, 4.87108796D+00, 5.27274218D+00, 5.51349055D+00, MnH + 6 5.72933706D+00, 6.08529380D+00, 6.31403753D+00, 6.54949322D+00, MnH + 7 6.77664222D+00, 6.99259649D+00, 7.36983171D+00, 7.67357427D+00, MnH + 8 7.79376156D+00, 7.86980679D+00, 17*0.0D+00, 2.590 / MnH + DATA TQ_FeH/ 070820 + 1 1.000000000000, 1.035999852615, 1.093150108697, 1.247974948210, FeH + 2 1.408574809859, 1.572750170524, 1.705049928246, 1.884050220092, FeH + 3 2.032025164706, 2.282450258494, 2.493150197888, 2.716474916746, FeH + 4 2.963924933352, 3.148674834276, 3.336349817608, 3.499600057395, FeH + 5 3.705124954277, 3.865099806026, 3.980299613551, 4.100950232633, FeH + 6 4.257149766821, 4.416999638370, 4.610324732965, 4.795100069994, FeH + 7 5.043399742631, 5.277500161473, 5.459600118209, 5.627549579284, FeH + 8 6.000000000000, 18*0.0D+00/ FeH + DATA Q_FeH/ 070820 + 1 1.00225149D+00, 1.00351122D+00, 1.00661513D+00, 1.02547414D+00, FeH + 2 1.06779042D+00, 1.13826668D+00, 1.21456836D+00, 1.34641029D+00, FeH + 3 1.48293141D+00, 1.77176446D+00, 2.06441300D+00, 2.42144255D+00, FeH + 4 2.88564987D+00, 3.29081727D+00, 3.75127430D+00, 4.17904697D+00, FeH + 5 4.73981906D+00, 5.18636520D+00, 5.50399872D+00, 5.82256776D+00, FeH + 6 6.20093069D+00, 6.54052684D+00, 6.88686714D+00, 7.15993211D+00, FeH + 7 7.46145049D+00, 7.70941033D+00, 7.89473373D+00, 8.06491817D+00, FeH + 8 8.44288964D+00, 18*0.0D+00, 1.485 / FeH + DATA TQ_CoH/ 070820 + 1 1.000000000000, 1.025300109135, 1.064725051250, 1.165749983649, CoH + 2 1.295375100533, 1.441125075404, 1.796475107487, 2.235099695847, CoH + 3 2.400724762438, 2.561300201756, 2.838399818533, 2.951075043184, CoH + 4 3.078925121142, 3.256224902490, 3.488500006859, 3.630325067392, CoH + 5 3.760450147413, 3.863774986995, 3.965550065243, 4.115674916512, CoH + 6 4.268550153085, 4.413475220340, 4.570499792728, 4.768725178565, CoH + 7 4.917899642202, 5.075549929143, 5.255425048516, 5.426050008343, CoH + 8 5.798549876927, 5.920150061166, 6.000000000000, 16*0.0D+00/ CoH + DATA Q_CoH/ 070820 + 1 1.44199915D-01, 1.60027051D-01, 1.85934026D-01, 2.58122763D-01, CoH + 2 3.60074864D-01, 4.83566637D-01, 8.08336210D-01, 1.23223860D+00, CoH + 3 1.39556032D+00, 1.55581909D+00, 1.84982627D+00, 1.98352606D+00, CoH + 4 2.14942745D+00, 2.40600198D+00, 2.78512526D+00, 3.03733994D+00, CoH + 5 3.28168158D+00, 3.48480859D+00, 3.69218005D+00, 4.00507039D+00, CoH + 6 4.31896167D+00, 4.60269625D+00, 4.89467744D+00, 5.24670719D+00, CoH + 7 5.50002795D+00, 5.75379555D+00, 6.02295029D+00, 6.25833815D+00, CoH + 8 6.71825213D+00, 6.85684591D+00, 6.94569163D+00, 16*0.0D+00, CoH + 9 2.484 / CoH + DATA TQ_NiH/ 070820 + 1 1.000000000000, 1.088075109101, 1.255675130998, 1.400525104976, NiH + 2 1.535674867259, 1.859650126774, 2.007724750495, 2.169649986708, NiH + 3 2.296274868995, 2.416024776334, 2.616225022516, 2.818449964134, NiH + 4 3.032875208493, 3.306275088416, 3.478524789400, 3.634475104545, NiH + 5 3.738000091377, 3.841299925608, 3.982675033712, 4.138174951554, NiH + 6 4.305600202241, 4.478149859577, 4.595900107861, 4.726225177428, NiH + 7 4.855599672676, 4.978449805628, 5.254500008455, 5.528574973560, NiH + 8 5.834700076507, 5.934875382924, 6.000000000000, 16*0.0D+00/ NiH + DATA Q_NiH/ 070820 + 1 1.30190763D+00, 1.30394080D+00, 1.31702051D+00, 1.34564328D+00, NiH + 2 1.39116143D+00, 1.57032321D+00, 1.67779449D+00, 1.80800800D+00, NiH + 3 1.91721615D+00, 2.02652719D+00, 2.22795249D+00, 2.46649735D+00, NiH + 4 2.76604363D+00, 3.21378458D+00, 3.52865219D+00, 3.83715457D+00, NiH + 5 4.05820090D+00, 4.29264132D+00, 4.62569854D+00, 4.98224199D+00, NiH + 6 5.33138741D+00, 5.65084035D+00, 5.85071737D+00, 6.06036033D+00, NiH + 7 6.25990663D+00, 6.44276685D+00, 6.82929876D+00, 7.17846444D+00, NiH + 8 7.53483766D+00, 7.64583726D+00, 7.71687601D+00, 16*0.0D+00, NiH + 9 2.439 / NiH + DATA TQ_CuH/ 070820 + 1 1.000000000000, 1.024300080117, 1.062100000111, 1.158974822099, CuH + 2 1.281849917784, 1.416374980287, 1.635350183541, 1.835650064561, CuH + 3 2.072225159993, 2.324374925179, 2.474725310965, 2.624600065819, CuH + 4 2.757924775688, 2.993125207350, 3.159699882928, 3.313299883899, CuH + 5 3.445374764066, 3.575549922312, 3.668249708028, 3.764825294144, CuH + 6 3.840825005602, 3.909924856966, 3.976725100670, 4.082800404645, CuH + 7 4.166699682833, 4.232850023475, 4.298724918947, 4.391525094716, CuH + 8 4.472324878075, 4.600250357614, 4.739249899619, 4.931550051357, CuH + 9 5.193699915995, 5.467699789820, 5.821424995221, 5.929000088544, CuH + A 6.000000000000, 10*0.0D+00/ CuH + DATA Q_CuH/ 070820 + 1 1.21379011D-01, 1.35539068D-01, 1.58863403D-01, 2.24751546D-01, CuH + 2 3.18008111D-01, 4.28928011D-01, 6.22610477D-01, 8.08897907D-01, CuH + 3 1.03565691D+00, 1.28219091D+00, 1.43078969D+00, 1.58042998D+00, CuH + 4 1.71692946D+00, 1.97968101D+00, 2.19534105D+00, 2.42160376D+00, CuH + 5 2.63846334D+00, 2.87442220D+00, 3.05951132D+00, 3.27384242D+00, CuH + 6 3.46329996D+00, 3.65421489D+00, 3.85494077D+00, 4.19535370D+00, CuH + 7 4.46879954D+00, 4.67894972D+00, 4.87977803D+00, 5.14574237D+00, CuH + 8 5.36113776D+00, 5.67518238D+00, 5.98666443D+00, 6.37858736D+00, CuH + 9 6.84888201D+00, 7.26768429D+00, 7.72596538D+00, 7.85289065D+00, CuH + A 7.93441472D+00, 10*0.0D+00, 2.589 / CuH + DATA TQ_ZnH/ 070820 + 1 1.000000000000, 1.025125106114, 1.064250042270, 1.164449959677, ZnH + 2 1.442800123233, 1.771275010587, 2.206525250338, 2.390650234184, ZnH + 3 2.566574918681, 2.836199830174, 2.946600038056, 3.067775073230, ZnH + 4 3.219550160531, 3.376899688815, 3.522275083284, 3.611675004395, ZnH + 5 3.708675250303, 3.791749679805, 3.894175289274, 4.018625180801, ZnH + 6 4.121175122894, 4.210649932387, 4.319224835612, 4.412175312827, ZnH + 7 4.542049607651, 4.668124676063, 4.981124784129, 5.293774814384, ZnH + 8 5.574624881077, 5.818125023575, 5.929550204523, 6.000000000000, ZnH + 9 15*0.0D+00/ ZnH + DATA Q_ZnH/ 070820 + 1 4.69145532D-01, 4.85783850D-01, 5.12777194D-01, 5.86981311D-01, ZnH + 2 8.19330727D-01, 1.12139348D+00, 1.54257424D+00, 1.72439182D+00, ZnH + 3 1.90052139D+00, 2.18947231D+00, 2.32289194D+00, 2.48424695D+00, ZnH + 4 2.71173368D+00, 2.98156700D+00, 3.26665759D+00, 3.45874192D+00, ZnH + 5 3.67652090D+00, 3.86526703D+00, 4.09562418D+00, 4.37325326D+00, ZnH + 6 4.60634953D+00, 4.81426871D+00, 5.06634081D+00, 5.27468187D+00, ZnH + 7 5.54546250D+00, 5.78277143D+00, 6.28068394D+00, 6.69270102D+00, ZnH + 8 7.02181052D+00, 7.28906965D+00, 7.40778618D+00, 7.48199553D+00, ZnH + 9 15*0.0D+00, 0.839 / ZnH + DATA TQ_GaH/ 070820 + 1 1.000000000000, 1.023450051169, 1.059949951343, 1.153875180903, GaH + 2 1.404550186948, 1.773600069005, 2.231674914609, 2.399924619182, GaH + 3 2.564049747171, 2.879124919328, 3.009025015252, 3.151825012582, GaH + 4 3.291899647964, 3.437500006894, 3.557399905426, 3.699999807709, GaH + 5 3.766325111276, 3.830700076463, 4.009725178916, 4.087024702870, GaH + 6 4.172949751996, 4.272025126978, 4.368450146570, 4.581325205218, GaH + 7 4.754224955416, 4.929050110870, 5.218875034157, 5.576450125161, GaH + 8 5.844850240510, 5.938924758923, 6.000000000000, 16*0.0D+00/ GaH + DATA Q_GaH/ 070820 + 1 1.91461779D-01, 2.07682221D-01, 2.33777213D-01, 3.04989092D-01, GaH + 2 5.15429653D-01, 8.55752641D-01, 1.30054217D+00, 1.46693625D+00, GaH + 3 1.63111057D+00, 1.97013316D+00, 2.13112958D+00, 2.32857668D+00, GaH + 4 2.54447568D+00, 2.79291395D+00, 3.01917413D+00, 3.32797656D+00, GaH + 5 3.49185536D+00, 3.66349526D+00, 4.17761580D+00, 4.39843682D+00, GaH + 6 4.63256158D+00, 4.88312572D+00, 5.10632965D+00, 5.53887245D+00, GaH + 7 5.84723095D+00, 6.13247355D+00, 6.55858192D+00, 7.01901892D+00, GaH + 8 7.33068561D+00, 7.43517985D+00, 7.50200177D+00, 16*0.0D+00, GaH + 9 2.806 / GaH + DATA TQ_GeH/ 070820 + 1 1.000000000000, 1.032924790976, 1.084175029979, 1.212750113110, GeH + 2 1.508950200226, 1.717075197721, 1.954574906748, 2.177274811879, GeH + 3 2.403874911143, 2.539550035587, 2.670100064677, 2.895925298728, GeH + 4 3.103224827227, 3.420050084463, 3.530824908238, 3.664475032394, GeH + 5 3.748675214196, 3.838574851213, 3.995750045192, 4.073400076967, GeH + 6 4.154274848526, 4.260775086811, 4.351500136015, 4.558200022127, GeH + 7 4.710324996325, 4.858774867077, 5.139525228057, 5.290024945760, GeH + 8 5.434650362034, 5.823600036064, 5.929700236153, 6.000000000000, GeH + 9 15*0.0D+00/ GeH + DATA Q_GeH/ 070820 + 1 1.09493042D+00, 1.09991684D+00, 1.10973775D+00, 1.14658749D+00, GeH + 2 1.29636557D+00, 1.44346048D+00, 1.63809815D+00, 1.83697301D+00, GeH + 3 2.04931169D+00, 2.17988648D+00, 2.30858059D+00, 2.54753717D+00, GeH + 4 2.80262186D+00, 3.28431172D+00, 3.48160475D+00, 3.74522025D+00, GeH + 5 3.92923057D+00, 4.14122792D+00, 4.53316954D+00, 4.72504968D+00, GeH + 6 4.91719503D+00, 5.15454034D+00, 5.34239745D+00, 5.73166315D+00, GeH + 7 5.99714360D+00, 6.24673915D+00, 6.69175382D+00, 6.91137253D+00, GeH + 8 7.10915544D+00, 7.58782671D+00, 7.70847611D+00, 7.78676059D+00, GeH + 9 15*0.0D+00, 2.679 / GeH + DATA TQ_AsH/ 070820 + 1 1.000000000000, 1.027075139776, 1.069225163604, 1.177224811940, AsH + 2 1.318250128149, 1.476124918989, 1.862325172929, 2.321700073055, AsH + 3 2.498925162597, 2.673099779045, 2.825774972423, 2.976275169911, AsH + 4 3.092699793328, 3.216824835357, 3.382374731454, 3.585399976887, AsH + 5 3.727249998142, 3.879900097380, 4.037975303395, 4.254274972295, AsH + 6 4.421499816555, 4.672299695499, 4.844750211422, 5.151599943451, AsH + 7 5.321324983554, 5.498550245505, 5.818399976925, 5.928249930392, AsH + 8 6.000000000000, 18*0.0D+00/ AsH + DATA Q_AsH/ 070820 + 1 6.19510482D-01, 6.36389322D-01, 6.64092095D-01, 7.41647770D-01, AsH + 2 8.53577437D-01, 9.88775538D-01, 1.34509320D+00, 1.79146642D+00, AsH + 3 1.96672499D+00, 2.14055673D+00, 2.29690697D+00, 2.46077384D+00, AsH + 4 2.59874912D+00, 2.75957063D+00, 2.99766267D+00, 3.32437059D+00, AsH + 5 3.57275821D+00, 3.85753440D+00, 4.17168331D+00, 4.61984869D+00, AsH + 6 4.95771140D+00, 5.43035389D+00, 5.73898589D+00, 6.25991458D+00, AsH + 7 6.52410833D+00, 6.77850984D+00, 7.18940816D+00, 7.31951177D+00, AsH + 8 7.40220659D+00, 18*0.0D+00, 2.790 / AsH + DATA TQ_SeH/ 070820 + 1 1.000000000000, 1.024050071603, 1.061674990466, 1.158924821151, SeH + 2 1.269724977808, 1.386949892371, 1.757175165675, 2.024249735906, SeH + 3 2.296374852510, 2.481224785139, 2.647724990853, 2.863100080113, SeH + 4 2.947900158028, 3.048349835083, 3.243100197815, 3.471450009168, SeH + 5 3.627724621950, 3.775099641095, 4.258799970710, 4.493325165349, SeH + 6 4.715175132430, 4.949474898729, 5.060625321611, 5.184925394183, SeH + 7 5.340400075905, 5.484324772915, 5.815324660984, 5.927199821767, SeH + 8 6.000000000000, 18*0.0D+00/ SeH + DATA Q_SeH/ 070820 + 1 1.08734245D+00, 1.08954990D+00, 1.09386928D+00, 1.11086381D+00, SeH + 2 1.14215450D+00, 1.18975172D+00, 1.42090820D+00, 1.63785836D+00, SeH + 3 1.88200431D+00, 2.05570737D+00, 2.21675815D+00, 2.44084997D+00, SeH + 4 2.53951184D+00, 2.66755687D+00, 2.95302479D+00, 3.33931491D+00, SeH + 5 3.62429316D+00, 3.90222025D+00, 4.84763475D+00, 5.31421857D+00, SeH + 6 5.75534128D+00, 6.21337325D+00, 6.42194789D+00, 6.64407907D+00, SeH + 7 6.90230131D+00, 7.12159694D+00, 7.56590786D+00, 7.70186314D+00, SeH + 8 7.78752278D+00, 18*0.0D+00, 3.208 / SeH + DATA TQ_HBr/ 070820 + 1 1.000000000000, 1.027600150087, 1.070575196726, 1.180199839559, HBr + 2 1.318950141934, 1.477474949136, 1.691400093156, 1.918500032989, HBr + 3 2.179825269419, 2.463899916517, 2.633950017864, 2.788250262831, HBr + 4 3.036450148068, 3.201225071803, 3.360924840483, 3.599275225430, HBr + 5 3.718825004438, 3.840250102438, 3.921549827827, 4.010825100109, HBr + 6 4.079899952166, 4.151724981696, 4.248025354608, 4.307974981250, HBr + 7 4.364249885502, 4.416824667262, 4.497875362202, 4.563924772708, HBr + 8 4.633199832988, 4.701800196869, 4.788300248965, 4.876399763911, HBr + 9 5.063849769633, 5.247225355842, 5.447050139902, 5.725300352799, HBr + A 5.896350230428, 5.959425143160, 6.000000000000, 8*0.0D+00/ HBr + DATA Q_HBr/ 070820 + 1 1.05618807D-01, 1.20801580D-01, 1.46245969D-01, 2.19450161D-01, HBr + 2 3.24750571D-01, 4.56746084D-01, 6.47645826D-01, 8.60233965D-01, HBr + 3 1.11220605D+00, 1.39116338D+00, 1.55978095D+00, 1.71446127D+00, HBr + 4 1.97726119D+00, 2.17462475D+00, 2.39195753D+00, 2.76897002D+00, HBr + 5 2.98269851D+00, 3.21931322D+00, 3.39061785D+00, 3.59099703D+00, HBr + 6 3.75413235D+00, 3.93177901D+00, 4.19086926D+00, 4.37230057D+00, HBr + 7 4.56092029D+00, 4.75270546D+00, 5.06901154D+00, 5.33376450D+00, HBr + 8 5.60774018D+00, 5.86907462D+00, 6.17976874D+00, 6.47278817D+00, HBr + 9 7.01950310D+00, 7.46364559D+00, 7.86422822D+00, 8.31692758D+00, HBr + A 8.55399935D+00, 8.63583362D+00, 8.68716617D+00, 8*0.0D+00, HBr + B 3.743 / HBr + DATA TQ_RbH/ 070820 + 1 1.000000000000, 1.058599921436, 1.149750091641, 1.392024914824, RbH + 2 1.682724889593, 2.010000229624, 2.173149787979, 2.328825118962, RbH + 3 2.580124951315, 2.783300133053, 2.952250297475, 3.140000349659, RbH + 4 3.284949868354, 3.409774870403, 3.508599933336, 3.604774572964, RbH + 5 3.751624720973, 3.824249922812, 3.900699766837, 4.005799970586, RbH + 6 4.104074702588, 4.279324852649, 4.462124690917, 4.641625064006, RbH + 7 4.847249873825, 5.061900094843, 5.484874684202, 5.844325123377, RbH + 8 6.000000000000, 18*0.0D+00/ RbH + DATA Q_RbH/ 070820 + 1 4.30431864D-01, 4.80947303D-01, 5.61568729D-01, 7.84775509D-01, RbH + 2 1.06326135D+00, 1.38413401D+00, 1.54584025D+00, 1.70170396D+00, RbH + 3 1.96679196D+00, 2.21234241D+00, 2.44828319D+00, 2.74677149D+00, RbH + 4 3.00332422D+00, 3.24432053D+00, 3.45059035D+00, 3.66417452D+00, RbH + 5 4.00174047D+00, 4.16541177D+00, 4.33046367D+00, 4.54154531D+00, RbH + 6 4.72126978D+00, 5.00416205D+00, 5.26146562D+00, 5.49071687D+00, RbH + 7 5.73584769D+00, 5.97853399D+00, 6.43195710D+00, 6.80275300D+00, RbH + 8 6.96116308D+00, 18*0.0D+00, 1.736 / RbH + DATA TQ_SrH/ 070820 + 1 1.000000000000, 1.059399939159, 1.152200150770, 1.394724965585, SrH + 2 1.708850013784, 2.131399868400, 2.286250116037, 2.437075050749, SrH + 3 2.757999792232, 2.896100269904, 3.028150054141, 3.215675032323, SrH + 4 3.363250059023, 3.456100168149, 3.585999875744, 3.682599897183, SrH + 5 3.792949648351, 3.901549945563, 4.052999869206, 4.190999791181, SrH + 6 4.285099864676, 4.380999954506, 4.577525322988, 4.713199775250, SrH + 7 4.873625243681, 5.045774943018, 5.221674983621, 5.542474549050, SrH + 8 5.827400304614, 5.932299925136, 6.000000000000, 16*0.0D+00/ SrH + DATA Q_SrH/ 070820 + 1 6.59898200D-01, 7.09234687D-01, 7.88930123D-01, 1.00820577D+00, SrH + 2 1.30661347D+00, 1.72043770D+00, 1.87403907D+00, 2.02508004D+00, SrH + 3 2.36969944D+00, 2.54078002D+00, 2.72261765D+00, 3.01304534D+00, SrH + 4 3.26792916D+00, 3.44094329D+00, 3.70394994D+00, 3.92043867D+00, SrH + 5 4.19214857D+00, 4.47974320D+00, 4.89363968D+00, 5.25927653D+00, SrH + 6 5.49161302D+00, 5.71015341D+00, 6.10059539D+00, 6.33233226D+00, SrH + 7 6.57710579D+00, 6.81417292D+00, 7.03685915D+00, 7.40948841D+00, SrH + 8 7.71842771D+00, 7.82900700D+00, 7.89972743D+00, 16*0.0D+00, SrH + 9 1.649 / SrH + DATA TQ_AgH/ 070820 + 1 1.000000000000, 1.025625114745, 1.065575070747, 1.168025019715, AgH + 2 1.450974828235, 1.797200127306, 2.248500246303, 2.434100216635, AgH + 3 2.609099802089, 2.913575191537, 3.034000013193, 3.159849857071, AgH + 4 3.393800200450, 3.509950212855, 3.619150030442, 3.688124902957, AgH + 5 3.753049694961, 3.924175014530, 4.018225095919, 4.191849966955, AgH + 6 4.301200004254, 4.420724942684, 4.580650065534, 4.752149649977, AgH + 7 5.026099854138, 5.335225008168, 5.601950060483, 5.825699954182, AgH + 8 5.932699933881, 6.000000000000, 17*0.0D+00/ AgH + DATA Q_AgH/ 070820 + 1 1.77211980D-01, 1.94502647D-01, 2.22536924D-01, 2.99480346D-01, AgH + 2 5.37807186D-01, 8.58045715D-01, 1.29621613D+00, 1.47976437D+00, AgH + 3 1.65492650D+00, 1.98267608D+00, 2.13100819D+00, 2.30224906D+00, AgH + 4 2.66878204D+00, 2.87557330D+00, 3.08769176D+00, 3.23181384D+00, AgH + 5 3.37472271D+00, 3.77580728D+00, 4.00314380D+00, 4.42789170D+00, AgH + 6 4.69711453D+00, 4.98534133D+00, 5.34565803D+00, 5.68852916D+00, AgH + 7 6.14821592D+00, 6.57427090D+00, 6.89500387D+00, 7.14490613D+00, AgH + 8 7.26045198D+00, 7.33215708D+00, 17*0.0D+00, 2.047 / AgH + DATA TQ_CdH/ 070820 + 1 1.000000000000, 1.022750027330, 1.058149911467, 1.149425084373, CdH + 2 1.388349818744, 1.763749844954, 2.193724922646, 2.461299818901, CdH + 3 2.825049822154, 2.964850132547, 3.117575277562, 3.310750294015, CdH + 4 3.517099988465, 3.693449970074, 3.888224962176, 3.972099912182, CdH + 5 4.055025303897, 4.210999873407, 4.284000018697, 4.365524875032, CdH + 6 4.459350158890, 4.552799836680, 4.753824871291, 4.980074551180, CdH + 7 5.266400109605, 5.502099651983, 5.729424655368, 5.893700176228, CdH + 8 5.958600281508, 6.000000000000, 17*0.0D+00/ CdH + DATA Q_CdH/ 070820 + 1 5.31458835D-01, 5.48131166D-01, 5.74747295D-01, 6.46653532D-01, CdH + 2 8.51234331D-01, 1.20019362D+00, 1.61875345D+00, 1.88452131D+00, CdH + 3 2.27330544D+00, 2.44691043D+00, 2.65833764D+00, 2.95808564D+00, CdH + 4 3.31415672D+00, 3.64769282D+00, 4.06066198D+00, 4.25828703D+00, CdH + 5 4.46521438D+00, 4.87074788D+00, 5.05915312D+00, 5.26310309D+00, CdH + 6 5.48643681D+00, 5.69561678D+00, 6.10310099D+00, 6.50292936D+00, CdH + 7 6.93858510D+00, 7.25229436D+00, 7.52771511D+00, 7.71512073D+00, CdH + 8 7.78715134D+00, 7.83260444D+00, 17*0.0D+00, 0.666 / CdH + DATA TQ_InH/ 070820 + 1 1.000000000000, 1.025175106977, 1.064425045579, 1.165124975350, InH + 2 1.436724988696, 1.801624915704, 2.228349808148, 2.498225280396, InH + 3 2.874100153860, 3.041524727349, 3.192025004755, 3.321425001782, InH + 4 3.445399769412, 3.560200372231, 3.627074641832, 3.694074862925, InH + 5 3.757574725173, 3.816049802997, 3.911225113530, 3.987900139402, InH + 6 4.067875043486, 4.146500200874, 4.243825104062, 4.340600042072, InH + 7 4.573700014507, 4.712699667372, 4.854274663759, 5.199824839975, InH + 8 5.670524984222, 5.872525398041, 5.950224863478, 6.000000000000, InH + 9 15*0.0D+00/ InH + DATA Q_InH/ 070820 + 1 2.55399054D-01, 2.74422606D-01, 3.04823844D-01, 3.86377123D-01, InH + 2 6.24494749D-01, 9.67988436D-01, 1.38512459D+00, 1.65367591D+00, InH + 3 2.05964764D+00, 2.27542966D+00, 2.49535608D+00, 2.70490928D+00, InH + 4 2.92471381D+00, 3.15131062D+00, 3.30030268D+00, 3.46848457D+00, InH + 5 3.64878553D+00, 3.83224374D+00, 4.15497861D+00, 4.42118441D+00, InH + 6 4.69103582D+00, 4.94118521D+00, 5.22584198D+00, 5.48162192D+00, InH + 7 6.00470440D+00, 6.26990126D+00, 6.51451792D+00, 7.03297247D+00, InH + 8 7.61968023D+00, 7.84629160D+00, 7.93096751D+00, 7.98463121D+00, InH + 9 15*0.0D+00, 2.469 / InH + DATA TQ_SnH/ 070820 + 1 1.000000000000, 1.029500206605, 1.075324826670, 1.192075098172, SnH + 2 1.470324788885, 1.658024787178, 1.870424891873, 2.106424834317, SnH + 3 2.367350262587, 2.589950148723, 2.817000019356, 3.024274749759, SnH + 4 3.263875102620, 3.493925077346, 3.659849878570, 3.808450081378, SnH + 5 3.905324805774, 4.002424584214, 4.149999625979, 4.294074866773, SnH + 6 4.418274712325, 4.590875004361, 4.734249775883, 5.064974587553, SnH + 7 5.247075323709, 5.429425161357, 5.799525089516, 5.920549992588, SnH + 8 6.000000000000, 18*0.0D+00/ SnH + DATA Q_SnH/ 070820 + 1 1.11238013D+00, 1.11962233D+00, 1.13274102D+00, 1.17652504D+00, SnH + 2 1.33410540D+00, 1.47213464D+00, 1.64828369D+00, 1.85999933D+00, SnH + 3 2.10596579D+00, 2.32350017D+00, 2.56271063D+00, 2.81447999D+00, SnH + 4 3.15746683D+00, 3.53547388D+00, 3.83275309D+00, 4.11520224D+00, SnH + 5 4.30790664D+00, 4.50722905D+00, 4.81605553D+00, 5.11286713D+00, SnH + 6 5.35798030D+00, 5.68076730D+00, 5.93591513D+00, 6.48090865D+00, SnH + 7 6.75088920D+00, 6.99984538D+00, 7.45293339D+00, 7.59020520D+00, SnH + 8 7.67826868D+00, 18*0.0D+00, 2.680 / SnH + DATA TQ_SbH/ 070820 + 1 1.000000000000, 1.048025132134, 1.123424976203, 1.316825101053, SbH + 2 1.630600125580, 1.997349942305, 2.123075317114, 2.237025082977, SbH + 3 2.528250010586, 2.758449891493, 2.980624674334, 3.271200261443, SbH + 4 3.489424852586, 3.598049963078, 3.703475175440, 3.854799586090, SbH + 5 3.979374657173, 4.108349923519, 4.255750008149, 4.400149643949, SbH + 6 4.595600159102, 4.778374998844, 4.915824829585, 5.055075302352, SbH + 7 5.191124824943, 5.521200248694, 5.846200074962, 5.938524825065, SbH + 8 6.000000000000, 18*0.0D+00/ SbH + DATA Q_SbH/ 070820 + 1 6.87173819D-01, 7.21823774D-01, 7.79262211D-01, 9.39302279D-01, SbH + 2 1.22315754D+00, 1.57423936D+00, 1.69743233D+00, 1.81098308D+00, SbH + 3 2.12438666D+00, 2.41517582D+00, 2.73840186D+00, 3.21817191D+00, SbH + 4 3.61245193D+00, 3.81762541D+00, 4.02252674D+00, 4.33046551D+00, SbH + 5 4.60284939D+00, 4.90608637D+00, 5.27039186D+00, 5.63031075D+00, SbH + 6 6.10402704D+00, 6.52181737D+00, 6.81316402D+00, 7.08441099D+00, SbH + 7 7.32558696D+00, 7.82626175D+00, 8.23816013D+00, 8.34595739D+00, SbH + 8 8.41612205D+00, 18*0.0D+00, 2.434 / SbH + DATA TQ_TeH/ 070820 + 1 1.000000000000, 1.029725213298, 1.075849834695, 1.193225125852, TeH + 2 1.476899936296, 1.667450013878, 1.885325179583, 2.121975301096, TeH + 3 2.358774858212, 2.523049940950, 2.681924983000, 3.056025126974, TeH + 4 3.220175228881, 3.380575014165, 3.629374984651, 3.752424589917, TeH + 5 3.886824919698, 4.033450122207, 4.172099724225, 4.453200224465, TeH + 6 4.635850083047, 4.835200010668, 4.961149855547, 5.094200095046, TeH + 7 5.254449997444, 5.404099878374, 5.802399785346, 5.920949924011, TeH + 8 6.000000000000, 18*0.0D+00/ TeH + DATA Q_TeH/ 070820 + 1 1.10805098D+00, 1.11473217D+00, 1.12696540D+00, 1.16857681D+00, TeH + 2 1.32520544D+00, 1.46396754D+00, 1.64388627D+00, 1.85569913D+00, TeH + 3 2.07800345D+00, 2.23664235D+00, 2.39581362D+00, 2.83545930D+00, TeH + 4 3.07903422D+00, 3.35465149D+00, 3.84078567D+00, 4.09564289D+00, TeH + 5 4.37757481D+00, 4.68546557D+00, 4.97502724D+00, 5.55532172D+00, TeH + 6 5.92552916D+00, 6.31368143D+00, 6.54371130D+00, 6.77050006D+00, TeH + 7 7.02102833D+00, 7.23478310D+00, 7.73425465D+00, 7.86974607D+00, TeH + 8 7.95787424D+00, 18*0.0D+00, 2.755 / TeH + DATA TQ_HI/ 070820 + 1 1.000000000000, 1.027475146680, 1.070250189429, 1.180549845941, HI + 2 1.476824934621, 1.882600194426, 2.408475103588, 2.577250301640, HI + 3 2.729924570071, 2.974900360870, 3.138525025021, 3.302649802734, HI + 4 3.536350134652, 3.666849656840, 3.790824837451, 3.874825018004, HI + 5 3.967399730205, 4.037475375951, 4.108449907385, 4.259625138388, HI + 6 4.320099728203, 4.375624886566, 4.461049872630, 4.534324955895, HI + 7 4.597124898624, 4.663300239803, 4.748975171696, 4.835799906519, HI + 8 5.029424835628, 5.239199891989, 5.509225051161, 5.693849886579, HI + 9 5.878199734376, 5.952475328669, 6.000000000000, 12*0.0D+00/ HI + DATA Q_HI/ 070820 + 1 1.77505601D-01, 1.96076209D-01, 2.26213967D-01, 3.09655232D-01, HI + 2 5.61258261D-01, 9.40012063D-01, 1.45423369D+00, 1.62181713D+00, HI + 3 1.77500169D+00, 2.03432918D+00, 2.22983632D+00, 2.45280622D+00, HI + 4 2.82152554D+00, 3.05459112D+00, 3.29720092D+00, 3.47559743D+00, HI + 5 3.68580152D+00, 3.85356377D+00, 4.03128077D+00, 4.45417187D+00, HI + 6 4.64985012D+00, 4.84391023D+00, 5.16119039D+00, 5.43938225D+00, HI + 7 5.67417982D+00, 5.91328486D+00, 6.20647720D+00, 6.48323736D+00, HI + 8 7.02842444D+00, 7.51810465D+00, 8.02432952D+00, 8.31147182D+00, HI + 9 8.56530778D+00, 8.66064078D+00, 8.71994816D+00, 12*0.0D+00, HI + A 3.040 / HI + DATA TQ_CsH/ 070820 + 1 1.000000000000, 1.057899905929, 1.147800048030, 1.388274817070, CsH + 2 1.654850198872, 1.953999890711, 2.130824959830, 2.296024910206, CsH + 3 2.605849728947, 2.738125080651, 2.875724883381, 3.199224933578, CsH + 4 3.361424952043, 3.500324935079, 3.566199825197, 3.629550023120, CsH + 5 3.750349929845, 3.796949754137, 3.844175089888, 3.912850333383, CsH + 6 3.989299897677, 4.063149900872, 4.137399824414, 4.211974709107, CsH + 7 4.286850234656, 4.419374934462, 4.564649648979, 4.725550294967, CsH + 8 4.880375067487, 5.041349747911, 5.206100157471, 5.517324967674, CsH + 9 5.838649858042, 5.935600309329, 6.000000000000, 12*0.0D+00/ CsH + DATA Q_CsH/ 070820 + 1 4.70361271D-01, 5.21095007D-01, 6.01644989D-01, 8.24959513D-01, CsH + 2 1.08096926D+00, 1.37393815D+00, 1.54872575D+00, 1.71338955D+00, CsH + 3 2.04181896D+00, 2.20145311D+00, 2.38557036D+00, 2.89356436D+00, CsH + 4 3.18491333D+00, 3.45336424D+00, 3.58831805D+00, 3.72709652D+00, CsH + 5 4.05706647D+00, 4.22587402D+00, 4.42401290D+00, 4.74659038D+00, CsH + 6 5.12016719D+00, 5.46693961D+00, 5.78829951D+00, 6.08024874D+00, CsH + 7 6.34350239D+00, 6.74516134D+00, 7.10918034D+00, 7.44307802D+00, CsH + 8 7.71482672D+00, 7.96098637D+00, 8.18600208D+00, 8.56438535D+00, CsH + 9 8.91936198D+00, 9.02246697D+00, 9.09025912D+00, 12*0.0D+00, CsH + A 1.767 / CsH + DATA TQ_BaH/ 070820 + 1 1.000000000000, 1.066925104320, 1.171125095906, 1.448600051489, BaH + 2 1.797450134141, 2.186200197371, 2.335649923721, 2.472074934250, BaH + 3 2.668174694936, 2.811175226698, 2.962724674937, 3.159349943261, BaH + 4 3.264125155105, 3.367125206717, 3.501449744715, 3.591274946056, BaH + 5 3.660099876163, 3.722024917707, 3.820724839803, 3.896575188207, BaH + 6 3.974925371246, 4.051424944616, 4.164600029317, 4.263650049127, BaH + 7 4.508574930978, 4.657300213605, 4.814674635884, 4.983449918480, BaH + 8 5.161925246945, 5.505450038212, 5.808300065891, 5.924775137566, BaH + 9 6.000000000000, 14*0.0D+00/ BaH + DATA Q_BaH/ 070820 + 1 3.88097568D-01, 4.44704382D-01, 5.35796660D-01, 7.90729201D-01, BaH + 2 1.12595748D+00, 1.50866928D+00, 1.65739951D+00, 1.79498502D+00, BaH + 3 2.00288519D+00, 2.17022053D+00, 2.36859552D+00, 2.66210022D+00, BaH + 4 2.83606110D+00, 3.02272727D+00, 3.30679040D+00, 3.53917655D+00, BaH + 5 3.74649750D+00, 3.95358433D+00, 4.31078351D+00, 4.59253320D+00, BaH + 6 4.87683246D+00, 5.14014994D+00, 5.49656158D+00, 5.77487509D+00, BaH + 7 6.34756128D+00, 6.63470016D+00, 6.90380442D+00, 7.16257178D+00, BaH + 8 7.41065785D+00, 7.83651565D+00, 8.17659532D+00, 8.30204895D+00, BaH + 9 8.38196247D+00, 14*0.0D+00, 1.938 / BaH + DATA TQ_YbH/ 070820 + 1 1.000000000000, 1.060724968905, 1.155550110386, 1.404775191624, YbH + 2 1.708625006777, 2.135600134779, 2.298224820366, 2.458800238503, YbH + 3 2.761175028615, 2.892499940135, 3.024374732385, 3.189799598462, YbH + 4 3.327650339317, 3.441724962747, 3.607575064037, 3.726550117799, YbH + 5 3.923849945799, 4.016425111679, 4.108174951754, 4.217799789906, YbH + 6 4.324499885351, 4.539125123759, 4.664500040803, 4.810850274957, YbH + 7 4.980349612191, 5.149449700425, 5.610674808548, 5.854949532733, YbH + 8 5.942950034106, 6.000000000000, 17*0.0D+00/ YbH + DATA Q_YbH/ 070820 + 1 6.31061623D-01, 6.80586886D-01, 7.60906809D-01, 9.84529444D-01, YbH + 2 1.27206394D+00, 1.68946593D+00, 1.85066994D+00, 2.01152122D+00, YbH + 3 2.33591962D+00, 2.49715596D+00, 2.67684865D+00, 2.92925450D+00, YbH + 4 3.16286504D+00, 3.37363591D+00, 3.71809659D+00, 4.00041365D+00, YbH + 5 4.51241148D+00, 4.75389543D+00, 4.98546409D+00, 5.24678167D+00, YbH + 6 5.48198391D+00, 5.89815147D+00, 6.11210015D+00, 6.34218699D+00, YbH + 7 6.58876094D+00, 6.81780637D+00, 7.37750075D+00, 7.64760253D+00, YbH + 8 7.74210493D+00, 7.80275742D+00, 17*0.0D+00, 1.849 / YbH + DATA TQ_PtH/ 070820 + 1 1.000000000000, 1.094999782497, 1.270349990088, 1.425025176353, PtH + 2 1.581949955352, 1.955974937194, 2.153325026458, 2.359224780134, PtH + 3 2.552099848097, 2.720150256088, 2.975375319579, 3.116075003038, PtH + 4 3.281975164207, 3.505799987618, 3.646425199894, 3.782250215242, PtH + 5 3.867300274182, 3.952150263073, 4.088699882703, 4.157175199253, PtH + 6 4.232975002181, 4.318349979583, 4.404149874392, 4.580900117269, PtH + 7 4.734699695138, 4.894050257804, 5.055000315655, 5.217349760832, PtH + 8 5.534299954800, 5.808075017105, 5.925650077659, 6.000000000000, PtH + 9 15*0.0D+00/ PtH + DATA Q_PtH/ 070820 + 1 1.30236237D+00, 1.30545682D+00, 1.32356645D+00, 1.36130621D+00, PtH + 2 1.42435384D+00, 1.66012656D+00, 1.81808819D+00, 1.99774356D+00, PtH + 3 2.17520417D+00, 2.33561998D+00, 2.59846588D+00, 2.76327883D+00, PtH + 4 2.98393485D+00, 3.33150160D+00, 3.58180220D+00, 3.85792174D+00, PtH + 5 4.05656214D+00, 4.27627368D+00, 4.65525156D+00, 4.84355820D+00, PtH + 6 5.04224678D+00, 5.24941185D+00, 5.43849725D+00, 5.77354481D+00, PtH + 7 6.01944923D+00, 6.24478184D+00, 6.45265925D+00, 6.64899801D+00, PtH + 8 7.00757126D+00, 7.30090000D+00, 7.42395120D+00, 7.50110764D+00, PtH + 9 15*0.0D+00, 3.376 / PtH + DATA TQ_AuH/ 070820 + 1 1.000000000000, 1.025650115177, 1.065575070747, 1.168075020937, AuH + 2 1.298275140142, 1.448000155464, 1.640749883156, 1.846699838800, AuH + 3 2.330099948884, 2.523174920614, 2.706650271941, 3.022175109387, AuH + 4 3.144800425563, 3.282375249314, 3.424425082242, 3.567500105830, AuH + 5 3.743800091537, 3.841599875085, 3.928374972940, 4.014000129404, AuH + 6 4.170100071665, 4.243350183259, 4.319674761570, 4.426324963734, AuH + 7 4.525599758418, 4.717549728989, 4.889200173128, 5.061175223790, AuH + 8 5.315949774425, 5.629474994797, 5.866099997333, 5.947225168541, AuH + 9 6.000000000000, 14*0.0D+00/ AuH + DATA Q_AuH/ 070820 + 1 1.44848873D-01, 1.60927068D-01, 1.87222963D-01, 2.60660524D-01, AuH + 2 3.63309374D-01, 4.90476881D-01, 6.63864133D-01, 8.56894941D-01, AuH + 3 1.32647885D+00, 1.51748594D+00, 1.70083300D+00, 2.03818463D+00, AuH + 4 2.18807995D+00, 2.37474600D+00, 2.58982962D+00, 2.83066586D+00, AuH + 5 3.16839599D+00, 3.38241169D+00, 3.59106509D+00, 3.81245543D+00, AuH + 6 4.23630142D+00, 4.43351955D+00, 4.63191293D+00, 4.89246093D+00, AuH + 7 5.11619883D+00, 5.50396279D+00, 5.81316094D+00, 6.09635621D+00, AuH + 8 6.47409772D+00, 6.88204579D+00, 7.16018891D+00, 7.25144501D+00, AuH + 9 7.30992613D+00, 14*0.0D+00, 3.348 / AuH + DATA TQ_HgH/ 070820 + 1 1.000000000000, 1.024025070751, 1.061424984792, 1.157449802247, HgH + 2 1.416049973121, 1.751100022473, 2.148674838094, 2.286325131810, HgH + 3 2.427699828029, 2.762499797697, 2.883824974266, 3.013625041464, HgH + 4 3.314674640720, 3.546899760898, 3.666624691223, 3.844050062547, HgH + 5 3.969925254081, 4.102949889681, 4.214475057624, 4.509000020089, HgH + 6 4.638925112781, 4.770150419352, 4.993750083448, 5.236675011208, HgH + 7 5.534099989054, 5.776574945241, 5.914974958057, 6.000000000000, HgH + 8 19*0.0D+00/ HgH + DATA Q_HgH/ 070820 + 1 5.27613419D-01, 5.45142965D-01, 5.73191662D-01, 6.48854813D-01, HgH + 2 8.71317222D-01, 1.18309477D+00, 1.56935344D+00, 1.70532438D+00, HgH + 3 1.84632719D+00, 2.20324073D+00, 2.35110718D+00, 2.52498223D+00, HgH + 4 2.99165503D+00, 3.40679051D+00, 3.63908299D+00, 4.00181491D+00, HgH + 5 4.26538476D+00, 4.54623892D+00, 4.78479523D+00, 5.41263155D+00, HgH + 6 5.67151558D+00, 5.91497349D+00, 6.28828698D+00, 6.64294437D+00, HgH + 7 7.02385772D+00, 7.30555282D+00, 7.45875394D+00, 7.55088623D+00, HgH + 8 19*0.0D+00, 0.363 / HgH + DATA TQ_TlH/ 070820 + 1 1.000000000000, 1.026250125534, 1.067175110537, 1.171900115145, TlH + 2 1.458274992523, 1.789824967484, 2.255200096009, 2.402475138964, TlH + 3 2.539500044280, 2.749600057232, 2.900849796335, 3.071399988181, TlH + 4 3.272774999408, 3.380175076990, 3.492175245638, 3.589149977206, TlH + 5 3.656800101881, 3.720150226396, 3.775999839095, 3.830224974858, TlH + 6 3.903075051301, 3.983624876414, 4.078175228735, 4.166149773561, TlH + 7 4.283825049351, 4.412600364797, 4.645150418566, 5.038900155359, TlH + 8 5.191049809271, 5.360974863440, 5.607900024844, 5.799500084065, TlH + 9 5.924250026960, 6.000000000000, 13*0.0D+00/ TlH + DATA Q_TlH/ 070820 + 1 2.68490383D-01, 2.88609268D-01, 3.20740434D-01, 4.06600151D-01, TlH + 2 6.60181592D-01, 9.73417501D-01, 1.42905701D+00, 1.57546213D+00, TlH + 3 1.71355777D+00, 1.93702018D+00, 2.11652557D+00, 2.34634082D+00, TlH + 4 2.65938888D+00, 2.84530829D+00, 3.05561443D+00, 3.25921604D+00, TlH + 5 3.42267229D+00, 3.60029243D+00, 3.78040007D+00, 3.97529507D+00, TlH + 6 4.25893624D+00, 4.58305672D+00, 4.95388372D+00, 5.27699615D+00, TlH + 7 5.67054124D+00, 6.05349935D+00, 6.63918582D+00, 7.39315473D+00, TlH + 8 7.62670585D+00, 7.86186722D+00, 8.16975307D+00, 8.39037636D+00, TlH + 9 8.52832503D+00, 8.61045286D+00, 13*0.0D+00, 1.975 / TlH + DATA TQ_PbH/ 070820 + 1 1.000000000000, 1.027625150830, 1.070500195042, 1.180199839559, PbH + 2 1.444450165656, 1.632475170630, 1.840975167647, 2.069799718634, PbH + 3 2.306725017681, 2.452950253491, 2.595975109236, 2.812000094398, PbH + 4 3.016600067345, 3.359724685003, 3.491100003972, 3.616100004366, PbH + 5 3.697175178584, 3.776750004095, 3.953175225296, 4.030674883352, PbH + 6 4.114674833599, 4.211299822853, 4.304775256330, 4.543724806048, PbH + 7 4.876174802730, 5.274574699946, 5.562774950398, 5.814599655704, PbH + 8 5.928174914577, 6.000000000000, 17*0.0D+00/ PbH + DATA Q_PbH/ 070820 + 1 1.12118105D+00, 1.12899217D+00, 1.14277357D+00, 1.18709803D+00, PbH + 2 1.34059523D+00, 1.47989824D+00, 1.65345258D+00, 1.85888613D+00, PbH + 3 2.08180926D+00, 2.22294126D+00, 2.36416134D+00, 2.59191191D+00, PbH + 4 2.84046186D+00, 3.35953910D+00, 3.59559083D+00, 3.84473402D+00, PbH + 5 4.02241249D+00, 4.20937115D+00, 4.64831695D+00, 4.83910750D+00, PbH + 6 5.03760092D+00, 5.25244749D+00, 5.44614519D+00, 5.88622205D+00, PbH + 7 6.40028436D+00, 6.91546309D+00, 7.24604949D+00, 7.51860326D+00, PbH + 8 7.63836707D+00, 7.71336921D+00, 17*0.0D+00, 1.580 / PbH + DATA TQ_BiH/ 070820 + 1 1.000000000000, 1.026175124240, 1.066950104941, 1.171475104594, BiH + 2 1.451699842626, 1.800650073234, 2.190399675229, 2.404524800904, BiH + 3 2.582750403665, 2.858224957047, 3.053950080194, 3.299049988164, BiH + 4 3.595575169986, 3.697350216742, 3.800325133018, 3.936825131157, BiH + 5 4.077825284850, 4.176424958053, 4.272375071291, 4.456900337979, BiH + 6 4.625374922194, 4.799024979325, 4.978299831862, 5.165849817260, BiH + 7 5.482074975585, 5.738100099589, 5.901424937498, 6.000000000000, BiH + 8 19*0.0D+00/ BiH + DATA Q_BiH/ 070820 + 1 7.23459631D-01, 7.43046403D-01, 7.74385292D-01, 8.58648570D-01, BiH + 2 1.10414802D+00, 1.43238992D+00, 1.81259638D+00, 2.02455711D+00, BiH + 3 2.20309767D+00, 2.49762011D+00, 2.74182199D+00, 3.11551438D+00, BiH + 4 3.70230873D+00, 3.94142022D+00, 4.20052571D+00, 4.55605041D+00, BiH + 5 4.91037895D+00, 5.13780364D+00, 5.33934932D+00, 5.67418030D+00, BiH + 6 5.93147226D+00, 6.16521215D+00, 6.38659686D+00, 6.60515480D+00, BiH + 7 6.95475254D+00, 7.22635098D+00, 7.39610825D+00, 7.49761543D+00, BiH + 8 19*0.0D+00, 2.888 / BiH + DATA TQ_HeHp/ 070820 + 1 1.000000000000, 1.177549766149, 1.377225054283, 1.488100100237, HeH+ + 2 1.601724934646, 1.780075206605, 1.983700102856, 2.271900132831, HeH+ + 3 2.589099961535, 2.768725189870, 2.932174950572, 3.277375123992, HeH+ + 4 3.454375030649, 3.531275005577, 3.607825022074, 3.792299586070, HeH+ + 5 3.890025352312, 3.990274836207, 4.128199736804, 4.255150111574, HeH+ + 6 4.334425144240, 4.430050300404, 4.508174847109, 4.559475297633, HeH+ + 7 4.605774706602, 4.743200181553, 4.848099962693, 4.920499986485, HeH+ + 8 4.988849963327, 5.131374881869, 5.309425283924, 5.484324772915, HeH+ + 9 5.641200143725, 5.825149840807, 5.930000299414, 6.000000000000, HeH+ + A 11*0.0D+00/ HeH+ + DATA Q_HeHp/ 070820 + 1 8.39036877D-05, 2.13379577D-03, 2.21650234D-02, 5.33566883D-02, HeH+ + 2 1.04446108D-01, 2.16635866D-01, 3.74476321D-01, 6.27194702D-01, HeH+ + 3 9.26544264D-01, 1.10219360D+00, 1.26756740D+00, 1.67338654D+00, HeH+ + 4 1.94244595D+00, 2.07861755D+00, 2.22612647D+00, 2.60996506D+00, HeH+ + 5 2.81107017D+00, 3.00504263D+00, 3.24668433D+00, 3.44684355D+00, HeH+ + 6 3.56834360D+00, 3.72801506D+00, 3.88574810D+00, 4.00781214D+00, HeH+ + 7 4.13013884D+00, 4.53288997D+00, 4.84127835D+00, 5.04102944D+00, HeH+ + 8 5.21700342D+00, 5.54443576D+00, 5.88893221D+00, 6.17510561D+00, HeH+ + 9 6.40076462D+00, 6.63965557D+00, 6.76693297D+00, 6.84917762D+00, HeH+ + A 11*0.0D+00, 1.834 / HeH+ + DATA TQ_BeHp/ 070820 + 1 1.000000000000, 1.027950160498, 1.071650220863, 1.179549823099, BeH+ + 2 1.320925180912, 1.474974893396, 1.675225158195, 1.878675087514, BeH+ + 3 2.110624805198, 2.353949712220, 2.517025013648, 2.679050103375, BeH+ + 4 2.828725140061, 2.980149573154, 3.203175240288, 3.461674762130, BeH+ + 5 3.574049963121, 3.717174784210, 3.784424936880, 3.846525013028, BeH+ + 6 4.009150053935, 4.092049805279, 4.172224702510, 4.297024720588, BeH+ + 7 4.428024883661, 4.592399762066, 4.769500340111, 4.921774772079, BeH+ + 8 5.066975010234, 5.381324896293, 5.629825070345, 5.819274828495, BeH+ + 9 5.931225100070, 6.000000000000, 13*0.0D+00/ BeH+ + DATA Q_BeHp/ 070820 + 1 5.71104926D-02, 6.83370086D-02, 8.82197365D-02, 1.48222177D-01, BeH+ + 2 2.44847486D-01, 3.65494709D-01, 5.37455306D-01, 7.23181063D-01, BeH+ + 3 9.43135391D-01, 1.17955239D+00, 1.34013060D+00, 1.50152100D+00, BeH+ + 4 1.65486964D+00, 1.82048271D+00, 2.09948543D+00, 2.49180824D+00, BeH+ + 5 2.68829255D+00, 2.96735703D+00, 3.11165561D+00, 3.25199255D+00, BeH+ + 6 3.63759749D+00, 3.83445924D+00, 4.02083118D+00, 4.30185312D+00, BeH+ + 7 4.58591648D+00, 4.92502050D+00, 5.26186459D+00, 5.52424715D+00, BeH+ + 8 5.75185552D+00, 6.18373323D+00, 6.48422146D+00, 6.69826008D+00, BeH+ + 9 6.82057731D+00, 6.89454899D+00, 13*0.0D+00, 3.131 / BeH+ + DATA TQ_CHp/ 070820 + 1 1.000000000000, 1.032399800741, 1.083525013838, 1.204799932695, CH+ + 2 1.360150140005, 1.516624889681, 1.711175078155, 1.917550005962, CH+ + 3 2.167624581297, 2.437150037885, 2.695549805234, 2.818349981110, CH+ + 4 2.941899986752, 3.182024956290, 3.272999961498, 3.359724685003, CH+ + 5 3.512599836367, 3.591774862261, 3.668874833457, 3.806375066631, CH+ + 6 3.940374682621, 4.081225189588, 4.223600074823, 4.365874952963, CH+ + 7 4.502799649448, 4.758624937161, 4.945024713572, 5.192825059106, CH+ + 8 5.454874951805, 5.806425070730, 5.923849942689, 5.970225228619, CH+ + 9 6.000000000000, 14*0.0D+00/ CH+ + DATA Q_CHp/ 070820 + 1 2.30423013D-02, 3.04868254D-02, 4.53492413D-02, 9.64246051D-02, CH+ + 2 1.89811776D-01, 3.05111155D-01, 4.66424412D-01, 6.50940673D-01, CH+ + 3 8.85447274D-01, 1.14578591D+00, 1.39964226D+00, 1.52226367D+00, CH+ + 4 1.64942355D+00, 1.92268752D+00, 2.04127927D+00, 2.16638360D+00, CH+ + 5 2.43034014D+00, 2.59583916D+00, 2.77713491D+00, 3.14062785D+00, CH+ + 6 3.52284195D+00, 3.92932485D+00, 4.32851884D+00, 4.70785036D+00, CH+ + 7 5.05198074D+00, 5.64209852D+00, 6.03402666D+00, 6.50546172D+00, CH+ + 8 6.93717898D+00, 7.42320885D+00, 7.56830654D+00, 7.62386185D+00, CH+ + 9 7.65906967D+00, 14*0.0D+00, 4.072 / CH+ + DATA TQ_NHp/ 070820 + 1 1.000000000000, 1.182024872835, 1.384450211758, 1.543150034629, NH+ + 2 1.696825229004, 1.861100153728, 2.046549812510, 2.191824980562, NH+ + 3 2.457750424251, 2.617775250667, 2.753999906964, 2.876299783200, NH+ + 4 3.173324842595, 3.363799961582, 3.565999782023, 3.686025257641, NH+ + 5 3.815924777291, 3.888099934403, 3.959125196087, 4.139050138743, NH+ + 6 4.300375145927, 4.487525196871, 4.645725322404, 4.809350275260, NH+ + 7 4.985049650812, 5.183825165830, 5.328925105193, 5.476800085414, NH+ + 8 5.819549781846, 5.928825051642, 6.000000000000, 16*0.0D+00/ NH+ + DATA Q_NHp/ 070820 + 1 1.07930900D+00, 1.08163795D+00, 1.09930890D+00, 1.13807647D+00, NH+ + 2 1.20155530D+00, 1.29609337D+00, 1.43523264D+00, 1.56990161D+00, NH+ + 3 1.86513638D+00, 2.05741186D+00, 2.22171524D+00, 2.36851975D+00, NH+ + 4 2.73916284D+00, 3.00720943D+00, 3.32814846D+00, 3.53806160D+00, NH+ + 5 3.78574630D+00, 3.93447416D+00, 4.08849400D+00, 4.49924440D+00, NH+ + 6 4.86538180D+00, 5.26507283D+00, 5.58240968D+00, 5.89742095D+00, NH+ + 7 6.22445912D+00, 6.57564649D+00, 6.81424915D+00, 7.04002728D+00, NH+ + 8 7.50277774D+00, 7.63635019D+00, 7.72063857D+00, 16*0.0D+00, NH+ + 9 4.467 / NH+ + DATA TQ_OHp/ 070820 + 1 1.000000000000, 1.033149795088, 1.085600060452, 1.210825045965, OH+ + 2 1.496174912651, 1.726424942591, 1.973449878332, 2.228999705397, OH+ + 3 2.501099810246, 2.684375276516, 2.855649676215, 3.113974950742, OH+ + 4 3.331050137645, 3.458550286589, 3.579774964106, 3.787350360196, OH+ + 5 3.864099933337, 3.940174639939, 4.103874735849, 4.183425085432, OH+ + 6 4.266100162751, 4.374875008114, 4.471275059817, 4.678299941618, OH+ + 7 4.855149575247, 5.028499984166, 5.268050043842, 5.527600147205, OH+ + 8 5.831675280398, 5.934075217759, 6.000000000000, 16*0.0D+00/ OH+ + DATA Q_OHp/ 070820 + 1 3.12443742D-01, 3.17096978D-01, 3.27170839D-01, 3.67223168D-01, OH+ + 2 5.36527221D-01, 7.19525034D-01, 9.38113636D-01, 1.17758646D+00, OH+ + 3 1.44085946D+00, 1.62120158D+00, 1.79234006D+00, 2.06770783D+00, OH+ + 4 2.33902941D+00, 2.52336274D+00, 2.71856840D+00, 3.11055435D+00, OH+ + 5 3.27902167D+00, 3.45850864D+00, 3.86900427D+00, 4.06865647D+00, OH+ + 6 4.26954318D+00, 4.51942781D+00, 4.72638004D+00, 5.13294707D+00, OH+ + 7 5.45430223D+00, 5.75662817D+00, 6.15356952D+00, 6.54449764D+00, OH+ + 8 6.94769866D+00, 7.07262512D+00, 7.15077364D+00, 16*0.0D+00, OH+ + 9 5.005 / OH+ + DATA TQ_HFp/ 070820 + 1 1.000000000000, 1.323650034881, 1.471424818222, 1.629400100753, HF+ + 2 1.987375172367, 2.184150224683, 2.379600039241, 2.589074956030, HF+ + 3 2.767099986832, 2.937200036607, 3.108274952755, 3.350075376581, HF+ + 4 3.748325274161, 3.868550138754, 3.982924992318, 4.139125154788, HF+ + 5 4.258374884330, 4.341199949009, 4.423599886000, 4.583975193713, HF+ + 6 4.738625005584, 4.896175263785, 5.057099943172, 5.220000277733, HF+ + 7 5.746800270233, 5.899649690702, 6.000000000000, 20*0.0D+00/ HF+ + DATA Q_HFp/ 070820 + 1 1.07956168D+00, 1.09895855D+00, 1.13385443D+00, 1.19716326D+00, HF+ + 2 1.42372051D+00, 1.58152079D+00, 1.75234538D+00, 1.94580470D+00, HF+ + 3 2.11627320D+00, 2.28496988D+00, 2.46561285D+00, 2.75572951D+00, HF+ + 4 3.36911712D+00, 3.59624975D+00, 3.82994790D+00, 4.16267613D+00, HF+ + 5 4.40965842D+00, 4.57040841D+00, 4.71924087D+00, 4.97739700D+00, HF+ + 6 5.19441413D+00, 5.39448426D+00, 5.58577693D+00, 5.77117286D+00, HF+ + 7 6.33826999D+00, 6.49695725D+00, 6.60024680D+00, 20*0.0D+00, HF+ + 8 3.412 / HF+ + DATA TQ_NeHp/ 070820 + 1 1.000000000000, 1.032124848950, 1.082724993972, 1.206749967606, NeH+ + 2 1.325699838283, 1.472424844891, 1.684574920586, 1.928249792114, NeH+ + 3 2.177174827944, 2.446424984500, 2.614999758604, 2.764025139990, NeH+ + 4 2.919124890908, 3.075624946587, 3.275899813794, 3.586349816744, NeH+ + 5 3.675925027392, 3.767024994926, 3.904849761082, 4.043574761155, NeH+ + 6 4.143850205075, 4.240349867380, 4.421349840967, 4.610999879942, NeH+ + 7 4.782525249708, 4.971599996817, 5.146500214175, 5.665874804049, NeH+ + 8 5.867925232671, 6.000000000000, 17*0.0D+00/ NeH+ + DATA Q_NeHp/ 070820 + 1 8.79886529D-03, 1.25039284D-02, 2.06217801D-02, 5.53088614D-02, NeH+ + 2 1.10133925D-01, 2.01801168D-01, 3.63950265D-01, 5.74718896D-01, NeH+ + 3 8.05100463D-01, 1.06386180D+00, 1.22903020D+00, 1.37701058D+00, NeH+ + 4 1.53554927D+00, 1.70717137D+00, 1.95897851D+00, 2.45635311D+00, NeH+ + 5 2.62981834D+00, 2.81900626D+00, 3.11699174D+00, 3.40752121D+00, NeH+ + 6 3.60072078D+00, 3.77062079D+00, 4.04946607D+00, 4.29841083D+00, NeH+ + 7 4.50014008D+00, 4.70953138D+00, 4.89743751D+00, 5.43986609D+00, NeH+ + 8 5.64664562D+00, 5.78094273D+00, 17*0.0D+00, 2.068 / NeH+ + DATA TQ_MgHp/ 070820 + 1 1.000000000000, 1.025050104820, 1.064025038017, 1.164524961588, MgH+ + 2 1.432849886291, 1.825624835441, 2.268625168746, 2.535474954534, MgH+ + 3 2.687999919855, 2.935325356068, 3.081100164806, 3.238050107590, MgH+ + 4 3.428800046163, 3.616675119384, 3.741900188626, 3.886399994373, MgH+ + 5 3.956075164730, 4.023274926599, 4.177874857830, 4.259825179038, MgH+ + 6 4.343249904649, 4.462899713586, 4.600500313222, 4.751499756483, MgH+ + 7 4.895975298882, 5.169374931546, 5.392799991548, 5.631549843872, MgH+ + 8 5.801824883034, 5.925800052895, 6.000000000000, 16*0.0D+00/ MgH+ + DATA Q_MgHp/ 070820 + 1 1.79570140D-01, 1.96541977D-01, 2.23964784D-01, 2.99500079D-01, MgH+ + 2 5.24787624D-01, 8.88252094D-01, 1.31864585D+00, 1.58271517D+00, MgH+ + 3 1.73724837D+00, 2.01026751D+00, 2.19494874D+00, 2.41867480D+00, MgH+ + 4 2.72645001D+00, 3.07064962D+00, 3.32548831D+00, 3.63987061D+00, MgH+ + 5 3.79584419D+00, 3.94832791D+00, 4.31499986D+00, 4.52537898D+00, MgH+ + 6 4.75231259D+00, 5.08989555D+00, 5.46960967D+00, 5.84911558D+00, MgH+ + 7 6.16745432D+00, 6.66469035D+00, 6.99702067D+00, 7.30616740D+00, MgH+ + 8 7.50807010D+00, 7.64851886D+00, 7.73057666D+00, 16*0.0D+00, MgH+ + 9 1.926 / MgH+ + DATA TQ_AlHp/ 070820 + 1 1.000000000000, 1.025400110861, 1.064950055503, 1.166449992943, AlH+ + 2 1.444825175298, 1.801199984371, 2.241550106581, 2.410024855748, AlH+ + 3 2.575424912138, 2.891675075296, 3.024749667234, 3.154999728856, AlH+ + 4 3.510650117299, 3.639675258852, 3.750399921654, 3.860824840372, AlH+ + 5 3.972074916452, 4.093900020331, 4.176324974685, 4.258724955467, AlH+ + 6 4.390675241300, 4.536125083513, 4.738125090357, 4.922499650162, AlH+ + 7 5.064824611831, 5.203925120556, 5.512224834733, 5.841099951265, AlH+ + 8 5.936700127090, 6.000000000000, 17*0.0D+00/ AlH+ + DATA Q_AlHp/ 070820 + 1 4.68732523D-01, 4.85541391D-01, 5.12823044D-01, 5.88035858D-01, AlH+ + 2 8.20560460D-01, 1.14918864D+00, 1.57641103D+00, 1.74296334D+00, AlH+ + 3 1.90836988D+00, 2.24848261D+00, 2.41374271D+00, 2.59376599D+00, AlH+ + 4 3.18669109D+00, 3.43978318D+00, 3.66849711D+00, 3.89976726D+00, AlH+ + 5 4.13169389D+00, 4.38680004D+00, 4.56291675D+00, 4.74265757D+00, AlH+ + 6 5.03577788D+00, 5.35938190D+00, 5.79584595D+00, 6.16964764D+00, AlH+ + 7 6.43639280D+00, 6.67672775D+00, 7.14246377D+00, 7.56312296D+00, AlH+ + 8 7.67557185D+00, 7.74826203D+00, 17*0.0D+00, 1.620 / AlH+ + DATA TQ_SiHp/ 070820 + 1 1.000000000000, 1.025225107840, 1.064500046996, 1.165224976678, SiH+ + 2 1.290499964683, 1.433449899055, 1.613749987986, 1.808799927523, SiH+ + 3 2.287050284278, 2.505999937902, 2.689674639028, 2.953600164304, SiH+ + 4 3.136824915941, 3.505600020799, 3.619649953483, 3.756099934418, SiH+ + 5 3.845900118484, 3.944224827641, 4.071375000930, 4.144125264856, SiH+ + 6 4.219350119198, 4.310875260609, 4.392624953306, 4.569924699122, SiH+ + 7 4.722149912079, 4.880400062923, 5.044624995059, 5.210674934012, SiH+ + 8 5.531274996862, 5.797799713396, 5.922074731137, 6.000000000000, SiH+ + 9 15*0.0D+00/ SiH+ + DATA Q_SiHp/ 070820 + 1 1.29838790D-01, 1.44970911D-01, 1.69864646D-01, 2.39943986D-01, SiH+ + 2 3.36644599D-01, 4.56110090D-01, 6.16250499D-01, 7.97317855D-01, SiH+ + 3 1.25965215D+00, 1.47593539D+00, 1.65954006D+00, 1.93888105D+00, SiH+ + 4 2.16089645D+00, 2.71491443D+00, 2.91740319D+00, 3.18362692D+00, SiH+ + 5 3.37693436D+00, 3.60523388D+00, 3.91405142D+00, 4.08864366D+00, SiH+ + 6 4.26199665D+00, 4.45926938D+00, 4.62150285D+00, 4.93131106D+00, SiH+ + 7 5.16131165D+00, 5.37679435D+00, 5.58356406D+00, 5.78071733D+00, SiH+ + 8 6.13903977D+00, 6.42269429D+00, 6.55218097D+00, 6.63272311D+00, SiH+ + 9 15*0.0D+00, 3.231 / SiH+ + DATA TQ_PHp/ 070820 + 1 1.000000000000, 1.032549784124, 1.083975025012, 1.214975135563, PH+ + 2 1.344624839396, 1.492774832722, 1.684599921005, 1.917950017342, PH+ + 3 2.139225159211, 2.367025196302, 2.560675303093, 2.734699689348, PH+ + 4 3.003674830395, 3.117500290129, 3.244274996303, 3.408700064426, PH+ + 5 3.636274999056, 3.725250340017, 3.802674803802, 3.978649778821, PH+ + 6 4.051025013511, 4.115099798797, 4.294099872223, 4.423799928217, PH+ + 7 4.665724836489, 4.786150090954, 4.914675016171, 5.162600353737, PH+ + 8 5.342049799601, 5.509825173197, 5.824524886625, 5.930575205845, PH+ + 9 6.000000000000, 14*0.0D+00/ PH+ + DATA Q_PHp/ 070820 + 1 1.08496544D+00, 1.08735868D+00, 1.09260442D+00, 1.11643960D+00, PH+ + 2 1.15774052D+00, 1.22674439D+00, 1.34526401D+00, 1.52171997D+00, PH+ + 3 1.71047134D+00, 1.91826908D+00, 2.10175650D+00, 2.27106506D+00, PH+ + 4 2.55150732D+00, 2.68449568D+00, 2.84685354D+00, 3.08136337D+00, PH+ + 5 3.44792119D+00, 3.60355616D+00, 3.74520058D+00, 4.09655242D+00, PH+ + 6 4.25594528D+00, 4.40407254D+00, 4.83701653D+00, 5.14870779D+00, PH+ + 7 5.69518199D+00, 5.94940021D+00, 6.20725627D+00, 6.65985055D+00, PH+ + 8 6.94888851D+00, 7.19286246D+00, 7.59845056D+00, 7.72406509D+00, PH+ + 9 7.80409407D+00, 14*0.0D+00, 3.369 / PH+ + DATA TQ_SHp/ 070820 + 1 1.000000000000, 1.027125140639, 1.069400168168, 1.175950030848, SH+ + 2 1.314025036741, 1.469024944136, 1.665324969292, 1.874849980006, SH+ + 3 2.119250003930, 2.374975011942, 2.545325009706, 2.713299794774, SH+ + 4 2.861174893101, 3.005025106412, 3.121825273794, 3.240124800889, SH+ + 5 3.421824784073, 3.620374979822, 3.761200019468, 3.912775346336, SH+ + 6 4.074199934838, 4.288575186817, 4.457325430415, 4.696575023144, SH+ + 7 4.853399809780, 5.191499903302, 5.345500188722, 5.509350076585, SH+ + 8 5.837774677911, 5.935650301045, 6.000000000000, 16*0.0D+00/ SH+ + DATA Q_SHp/ 070820 + 1 3.86871000D-01, 4.00388746D-01, 4.23393504D-01, 4.90300600D-01, SH+ + 2 5.91176019D-01, 7.17195193D-01, 8.89387346D-01, 1.08301297D+00, SH+ + 3 1.31658622D+00, 1.56621986D+00, 1.73440096D+00, 1.90191617D+00, SH+ + 4 2.05335962D+00, 2.20974484D+00, 2.34766851D+00, 2.50007353D+00, SH+ + 5 2.76097413D+00, 3.08110949D+00, 3.32778300D+00, 3.61049233D+00, SH+ + 6 3.93134354D+00, 4.37561750D+00, 4.71652518D+00, 5.16796811D+00, SH+ + 7 5.44952102D+00, 6.02455576D+00, 6.26437332D+00, 6.50130893D+00, SH+ + 8 6.92646154D+00, 7.04312111D+00, 7.11790963D+00, 16*0.0D+00, SH+ + 9 3.556 / SH+ + DATA TQ_HClp/ 070820 + 1 1.000000000000, 1.034924827523, 1.090650180972, 1.239174892547, HCl+ + 2 1.382475179314, 1.526225127319, 1.742799845849, 1.937725018193, HCl+ + 3 2.154949755737, 2.357400057604, 2.552799846075, 2.737000073672, HCl+ + 4 2.898174922403, 3.136499972042, 3.337249665721, 3.526649973095, HCl+ + 5 3.650099643673, 3.783000181841, 3.877724623182, 3.979824581668, HCl+ + 6 4.111750039652, 4.183450090844, 4.264700274431, 4.350275327263, HCl+ + 7 4.437500014638, 4.612175135790, 4.761724929906, 4.920300020117, HCl+ + 8 5.076525133051, 5.235949857989, 5.543824827840, 5.780024718194, HCl+ + 9 5.916149761615, 6.000000000000, 13*0.0D+00/ HCl+ + DATA Q_HClp/ 070820 + 1 1.08176294D+00, 1.08316567D+00, 1.08660946D+00, 1.10671817D+00, HCl+ + 2 1.14671365D+00, 1.20901906D+00, 1.33896712D+00, 1.48349764D+00, HCl+ + 3 1.66505222D+00, 1.84693474D+00, 2.02997720D+00, 2.20750590D+00, HCl+ + 4 2.36865846D+00, 2.63215567D+00, 2.89503248D+00, 3.18542235D+00, HCl+ + 5 3.39834190D+00, 3.65196599D+00, 3.85161345D+00, 4.08481022D+00, HCl+ + 6 4.40204525D+00, 4.57344850D+00, 4.76064319D+00, 4.94610960D+00, HCl+ + 7 5.12109639D+00, 5.43041395D+00, 5.65966333D+00, 5.87789723D+00, HCl+ + 8 6.07625327D+00, 6.26720278D+00, 6.61442678D+00, 6.86816357D+00, HCl+ + 9 7.01111665D+00, 7.09828704D+00, 13*0.0D+00, 4.645 / HCl+ + DATA TQ_ZnHp/ 070820 + 1 1.000000000000, 1.025175106977, 1.064350044161, 1.164774967957, ZnH+ + 2 1.293200053305, 1.438700027800, 1.808574924621, 2.268225085928, ZnH+ + 3 2.437474982143, 2.608099977765, 2.759275073472, 2.912300330920, ZnH+ + 4 3.132024790445, 3.394225292794, 3.631249911861, 3.704674981257, ZnH+ + 5 3.779199878867, 3.965525069771, 4.049575097833, 4.134050035998, ZnH+ + 6 4.294124877673, 4.425825045916, 4.575499901094, 4.720025255137, ZnH+ + 7 4.855499651025, 4.993675095892, 5.298324833500, 5.577625324652, ZnH+ + 8 5.791024788446, 5.920799949727, 6.000000000000, 16*0.0D+00/ ZnH+ + DATA Q_ZnHp/ 070820 + 1 1.39195277D-01, 1.54726424D-01, 1.80156848D-01, 2.51245126D-01, ZnH+ + 2 3.51582605D-01, 4.74296233D-01, 8.12030929D-01, 1.25682641D+00, ZnH+ + 3 1.42394369D+00, 1.59413377D+00, 1.74903529D+00, 1.91629191D+00, ZnH+ + 4 2.19064226D+00, 2.58838919D+00, 3.02694620D+00, 3.18246736D+00, ZnH+ + 5 3.34976697D+00, 3.78567529D+00, 3.97611545D+00, 4.15786914D+00, ZnH+ + 6 4.47691586D+00, 4.72394680D+00, 4.99759246D+00, 5.25462189D+00, ZnH+ + 7 5.48457966D+00, 5.70471697D+00, 6.13757951D+00, 6.48436831D+00, ZnH+ + 8 6.72839302D+00, 6.87091575D+00, 6.95627580D+00, 16*0.0D+00, ZnH+ + 9 2.187 / ZnH+ + DATA TQ_HBrp/ 070820 + 1 1.000000000000, 1.031824901543, 1.081974974055, 1.209000000545, HBr+ + 2 1.336425070878, 1.485700157570, 1.678024777884, 1.910399845460, HBr+ + 3 2.117125210002, 2.325024824198, 2.522799981623, 2.701950229907, HBr+ + 4 2.846325031670, 3.119474959190, 3.290874823779, 3.506724834156, HBr+ + 5 3.645875293976, 3.772300056407, 3.872200348090, 3.970125249495, HBr+ + 6 4.103199848105, 4.174200022158, 4.254650057710, 4.338549838404, HBr+ + 7 4.423924954602, 4.594625184274, 4.747775370052, 4.909050000896, HBr+ + 8 5.068399967874, 5.228349832171, 5.539749994969, 5.777175068403, HBr+ + 9 5.915524866070, 6.000000000000, 13*0.0D+00/ HBr+ + DATA Q_HBrp/ 070820 + 1 1.08658165D+00, 1.08938284D+00, 1.09532975D+00, 1.12078987D+00, HBr+ + 2 1.16358111D+00, 1.23537500D+00, 1.35660006D+00, 1.53423639D+00, HBr+ + 3 1.71114224D+00, 1.90039005D+00, 2.08724515D+00, 2.26082532D+00, HBr+ + 4 2.40529400D+00, 2.70879688D+00, 2.93415876D+00, 3.26520564D+00, HBr+ + 5 3.50804999D+00, 3.75228638D+00, 3.96512048D+00, 4.19130833D+00, HBr+ + 6 4.51455296D+00, 4.68572116D+00, 4.87221516D+00, 5.05470483D+00, HBr+ + 7 5.22623562D+00, 5.52830590D+00, 5.76185831D+00, 5.98171061D+00, HBr+ + 8 6.18193469D+00, 6.37176658D+00, 6.72071127D+00, 6.97476215D+00, HBr+ + 9 7.11965120D+00, 7.20727205D+00, 13*0.0D+00, 3.880 / HBr+ + DATA TQ_CdHp/ 070820 + 1 1.000000000000, 1.025300109135, 1.064700050777, 1.165899985640, CdH+ + 2 1.442350111143, 1.803899808660, 2.236549987451, 2.406199981995, CdH+ + 3 2.573550061831, 2.712549632953, 2.891325132637, 3.009500116535, CdH+ + 4 3.128849870314, 3.382199758939, 3.632799762878, 3.712999740311, CdH+ + 5 3.790799841712, 3.988874971058, 4.067125021937, 4.148574857075, CdH+ + 6 4.246075138369, 4.359049807284, 4.461374817694, 4.604049694721, CdH+ + 7 4.752149649977, 4.884275062018, 5.020150445784, 5.170649959348, CdH+ + 8 5.320574823038, 5.586274824523, 5.791199760066, 5.921074902580, CdH+ + 9 6.000000000000, 14*0.0D+00/ CdH+ + DATA Q_CdHp/ 070820 + 1 1.94933573D-01, 2.12555759D-01, 2.40964132D-01, 3.18494581D-01, CdH+ + 2 5.53524752D-01, 8.89434599D-01, 1.31020204D+00, 1.47794250D+00, CdH+ + 3 1.64493873D+00, 1.78700659D+00, 1.98230863D+00, 2.12494768D+00, CdH+ + 4 2.28339686D+00, 2.67365449D+00, 3.14354774D+00, 3.31607166D+00, CdH+ + 5 3.49305624D+00, 3.96088444D+00, 4.14012195D+00, 4.31810855D+00, CdH+ + 6 4.51898459D+00, 4.73875772D+00, 4.93133399D+00, 5.19623366D+00, CdH+ + 7 5.46596264D+00, 5.69643212D+00, 5.91901067D+00, 6.14703288D+00, CdH+ + 8 6.35631794D+00, 6.69263280D+00, 6.93067825D+00, 7.07506527D+00, CdH+ + 9 7.16097529D+00, 14*0.0D+00, 1.809 / CdH+ + DATA TQ_HgHp/ 070820 + 1 1.000000000000, 1.025300109135, 1.064725051250, 1.165974986636, HgH+ + 2 1.442425113332, 1.812750009801, 2.260225195150, 2.438449828734, HgH+ + 3 2.618375149142, 2.767025000117, 2.929700230487, 3.121125119382, HgH+ + 4 3.416124783670, 3.529099885108, 3.664550019129, 3.752174630872, HgH+ + 5 3.845025266122, 4.009650162615, 4.084475132496, 4.165549872538, HgH+ + 6 4.263374990119, 4.364824787854, 4.583475280038, 4.873800213361, HgH+ + 7 5.218249898837, 5.700149831007, 5.882499706188, 6.000000000000, HgH+ + 8 19*0.0D+00/ HgH+ + DATA Q_HgHp/ 070820 + 1 1.70021363D-01, 1.86843896D-01, 2.14147312D-01, 2.89383648D-01, HgH+ + 2 5.20517030D-01, 8.62402805D-01, 1.29684412D+00, 1.47295026D+00, HgH+ + 3 1.65229153D+00, 1.80393097D+00, 1.98035834D+00, 2.21460481D+00, HgH+ + 4 2.65291348D+00, 2.84800159D+00, 3.10478250D+00, 3.28629088D+00, HgH+ + 5 3.49172240D+00, 3.87371587D+00, 4.04533355D+00, 4.22464562D+00, HgH+ + 6 4.42931296D+00, 4.62747300D+00, 5.01044145D+00, 5.44703544D+00, HgH+ + 7 5.89552292D+00, 6.44765701D+00, 6.64315190D+00, 6.76676978D+00, HgH+ + 8 19*0.0D+00, 2.095 / HgH+ + DATA TQ_CHm/ 070820 + 1 1.000000000000, 1.030600116294, 1.078749890033, 1.194675159073, CH- + 2 1.341525186058, 1.481925070636, 1.711650089698, 1.925925031970, CH- + 3 2.178149913754, 2.449349911021, 2.640500258712, 2.818824900477, CH- + 4 3.243650103490, 3.430850155655, 3.700874991636, 3.797574675980, CH- + 5 3.895875311041, 4.025449727212, 4.160049856489, 4.254625052016, CH- + 6 4.347074927586, 4.533575090321, 4.760175194326, 4.875099988201, CH- + 7 4.990249828218, 5.141450104917, 5.310750281086, 5.557224918728, CH- + 8 5.835449952776, 5.935775280336, 6.000000000000, 16*0.0D+00/ CH- + DATA Q_CHm/ 070820 + 1 4.98559574D-01, 5.05215683D-01, 5.18406851D-01, 5.64575968D-01, CH- + 2 6.49196444D-01, 7.49282639D-01, 9.37211312D-01, 1.12872090D+00, CH- + 3 1.36558201D+00, 1.62818142D+00, 1.81632077D+00, 1.99445591D+00, CH- + 4 2.47284212D+00, 2.74197306D+00, 3.22493546D+00, 3.42722746D+00, CH- + 5 3.64682615D+00, 3.94711204D+00, 4.25240928D+00, 4.45404091D+00, CH- + 6 4.63845759D+00, 4.97508272D+00, 5.34093204D+00, 5.51815540D+00, CH- + 7 5.69386232D+00, 5.92251516D+00, 6.17264622D+00, 6.51607827D+00, CH- + 8 6.86898607D+00, 6.98829218D+00, 7.06284831D+00, 16*0.0D+00, CH- + 9 3.431 / CH- + DATA TQ_OHm/ 070820 + 1 1.000000000000, 1.036174856766, 1.093899976454, 1.231600060529, OH- + 2 1.349099895251, 1.522575042123, 1.723399870455, 1.957324962936, OH- + 3 2.246950292554, 2.583325313592, 2.737200117298, 2.886799933124, OH- + 4 3.060200404878, 3.230124558349, 3.366425055934, 3.484974661424, OH- + 5 3.682649908369, 3.827900272068, 3.918824847101, 3.986399962189, OH- + 6 4.046049893938, 4.208300326049, 4.296574797885, 4.383224853150, OH- + 7 4.553775044653, 4.745800050244, 4.935025427919, 5.100400302988, OH- + 8 5.264075143751, 5.397400052876, 5.537000268996, 5.833450288871, OH- + 9 5.934675341633, 5.974375239497, 6.000000000000, 12*0.0D+00/ OH- + DATA Q_OHm/ 070820 + 1 6.22680030D-03, 9.50308443D-03, 1.73542890D-02, 5.36464169D-02, OH- + 2 1.06922598D-01, 2.16409712D-01, 3.71714730D-01, 5.74377299D-01, OH- + 3 8.43212543D-01, 1.16841283D+00, 1.31986752D+00, 1.46872293D+00, OH- + 4 1.64644528D+00, 1.83481823D+00, 2.00367266D+00, 2.16698549D+00, OH- + 5 2.47797989D+00, 2.74511402D+00, 2.93657505D+00, 3.09325670D+00, OH- + 6 3.24100379D+00, 3.66900518D+00, 3.90404577D+00, 4.12930301D+00, OH- + 7 4.55100880D+00, 4.99515909D+00, 5.41098512D+00, 5.75980640D+00, OH- + 8 6.08709915D+00, 6.33568454D+00, 6.57610487D+00, 7.02284233D+00, OH- + 9 7.15890073D+00, 7.21042757D+00, 7.24318784D+00, 12*0.0D+00, OH- + A 4.770 / OH- + DATA TQ_SiHm/ 070820 + 1 1.000000000000, 1.028275170166, 1.072325236019, 1.185074956409, SiH- + 2 1.335475056982, 1.498049946363, 1.824674886113, 2.281975158743, SiH- + 3 2.498225280396, 2.689499668368, 3.159099986356, 3.343674997670, SiH- + 4 3.587449631315, 3.721924934171, 3.844350128166, 3.995299948850, SiH- + 5 4.142049989071, 4.236900066220, 4.326850198038, 4.517824989907, SiH- + 6 4.703425188831, 4.811850111984, 4.911850240772, 5.188024921990, SiH- + 7 5.358374919434, 5.533825036154, 5.829125071912, 5.932474896658, SiH- + 8 6.000000000000, 18*0.0D+00/ SiH- + DATA Q_SiHm/ 070820 + 1 6.12503066D-01, 6.29800961D-01, 6.58358744D-01, 7.38802791D-01, SiH- + 2 8.58222566D-01, 9.97884664D-01, 1.29832235D+00, 1.74104278D+00, SiH- + 3 1.95473033D+00, 2.14634683D+00, 2.68823785D+00, 2.96739520D+00, SiH- + 4 3.41499509D+00, 3.69899959D+00, 3.97773905D+00, 4.33575062D+00, SiH- + 5 4.67505197D+00, 4.88021241D+00, 5.06245514D+00, 5.41400909D+00, SiH- + 6 5.72532898D+00, 5.90052874D+00, 6.05967772D+00, 6.48390672D+00, SiH- + 7 6.72812653D+00, 6.96301782D+00, 7.32484802D+00, 7.44373780D+00, SiH- + 8 7.51975438D+00, 18*0.0D+00, 2.877 / SiH- + DATA TQ_HSm/ 070820 + 1 1.000000000000, 1.026275125966, 1.067250112402, 1.170400077909, HS- + 2 1.302499775399, 1.451449837664, 1.657649778686, 1.874699976827, HS- + 3 2.111650013997, 2.353599771716, 2.553650020331, 2.740249828240, HS- + 4 2.879149924638, 3.039350082880, 3.179125103234, 3.353924718196, HS- + 5 3.520750333622, 3.637874874821, 3.766225127898, 3.860974872353, HS- + 6 3.962324634401, 4.094125067585, 4.232300038487, 4.322050120321, HS- + 7 4.406124974938, 4.562724977502, 4.723525074993, 4.885575123572, HS- + 8 5.045100055648, 5.211449792102, 5.502924671924, 5.743750107272, HS- + 9 5.903724953808, 6.000000000000, 13*0.0D+00/ HS- + DATA Q_HSm/ 070820 + 1 8.15642300D-02, 9.43124492D-02, 1.16054858D-01, 1.79451724D-01, HS- + 2 2.74324667D-01, 3.93779197D-01, 5.73279740D-01, 7.73328455D-01, HS- + 3 9.99451385D-01, 1.23527234D+00, 1.43259412D+00, 1.61843957D+00, HS- + 4 1.75983794D+00, 1.93234511D+00, 2.09805988D+00, 2.33301751D+00, HS- + 5 2.58977978D+00, 2.79028547D+00, 3.03214372D+00, 3.22832866D+00, HS- + 6 3.45463660D+00, 3.76224616D+00, 4.07410827D+00, 4.25986493D+00, HS- + 7 4.41926592D+00, 4.68058100D+00, 4.91103311D+00, 5.11831031D+00, HS- + 8 5.30810848D+00, 5.49721814D+00, 5.81540353D+00, 6.06980505D+00, HS- + 9 6.23585385D+00, 6.33493424D+00, 13*0.0D+00, 3.817 / HS- + DATA TQ_CN/ 070820 + 1 1.000000000000, 1.083950024392, 1.213700122697, 1.592825151748, CN + 2 1.943875144283, 2.328125233223, 2.532150192655, 2.723750111186, CN + 3 3.000924845302, 3.135300179182, 3.283150167783, 3.434200240881, CN + 4 3.616175019369, 3.846899949755, 3.992600299459, 4.141300118183, CN + 5 4.219925241355, 4.298974976079, 4.434100222325, 4.499500093017, CN + 6 4.571124925460, 4.648474868077, 4.726250173074, 4.897325061972, CN + 7 5.094375133710, 5.360349723545, 5.552599794018, 5.773499865551, CN + 8 5.909699907638, 5.964800109124, 6.000000000000, 16*0.0D+00/ CN + DATA Q_CN/ 070820 + 1 9.06110401D-01, 9.83012603D-01, 1.10426449D+00, 1.46927648D+00, CN + 2 1.81478356D+00, 2.19653350D+00, 2.40008055D+00, 2.59310013D+00, CN + 3 2.89279269D+00, 3.05786385D+00, 3.26000711D+00, 3.49155362D+00, CN + 4 3.81043585D+00, 4.28588017D+00, 4.62825489D+00, 5.02378007D+00, CN + 5 5.26011167D+00, 5.51777407D+00, 5.98348768D+00, 6.20668903D+00, CN + 6 6.44127072D+00, 6.67904480D+00, 6.90033291D+00, 7.32790432D+00, CN + 7 7.73841600D+00, 8.19413425D+00, 8.47470786D+00, 8.76306279D+00, CN + 8 8.92792845D+00, 8.99248534D+00, 9.03317144D+00, 16*0.0D+00, CN + 9 7.723 / CN + DATA TQ_CO/ 070820 + 1 1.000000000000, 1.083400010734, 1.212250100942, 1.571275191751, CO + 2 1.953749883738, 2.395400383375, 2.568499948128, 2.724100181633, CO + 3 2.949574880861, 3.118650097431, 3.361624996667, 3.583275338421, CO + 4 3.743175202569, 3.829175062398, 3.913125285889, 3.987175135702, CO + 5 4.055275261044, 4.135925079050, 4.196925112637, 4.248400291087, CO + 6 4.299125010359, 4.366725142225, 4.445749844254, 4.513525030118, CO + 7 4.583700241192, 4.667549550217, 4.750749879375, 4.951875202714, CO + 8 5.152325098190, 5.404724771528, 5.581350219288, 5.785800016340, CO + 9 5.914799987768, 5.966774860430, 6.000000000000, 12*0.0D+00/ CO + DATA Q_CO/ 070820 + 1 5.98521465D-01, 6.74795178D-01, 7.95042026D-01, 1.14015091D+00, CO + 2 1.51636285D+00, 1.95532638D+00, 2.12812210D+00, 2.28475320D+00, CO + 3 2.52295605D+00, 2.72260766D+00, 3.05628188D+00, 3.40910497D+00, CO + 4 3.68815548D+00, 3.84573924D+00, 4.00496120D+00, 4.15174433D+00, CO + 5 4.29637646D+00, 4.49120402D+00, 4.66656375D+00, 4.83846077D+00, CO + 6 5.02860069D+00, 5.30487382D+00, 5.63968664D+00, 5.92041677D+00, CO + 7 6.19541452D+00, 6.49819670D+00, 6.77039066D+00, 7.32632082D+00, CO + 8 7.76914072D+00, 8.21962043D+00, 8.48671839D+00, 8.76255812D+00, CO + 9 8.92328637D+00, 8.98578893D+00, 9.02515607D+00, 12*0.0D+00, CO + A 11.102 / CO + DATA TQ_CF/ 070820 + 1 1.000000000000, 1.023525053723, 1.060099954720, 1.153900181318, CF + 2 1.399975093876, 1.747024940059, 2.156500072862, 2.302624809573, CF + 3 2.452250273758, 2.588249774347, 2.809050215621, 2.956275196234, CF + 4 3.103999698371, 3.558075007343, 3.770900305689, 3.970975104322, CF + 5 4.074874814916, 4.180000303076, 4.316224840743, 4.474200202289, CF + 6 4.638274976658, 4.803024886830, 5.082775419659, 5.217324764895, CF + 7 5.367125214926, 5.601725098906, 5.781500040728, 5.918199690242, CF + 8 6.000000000000, 18*0.0D+00/ CF + DATA Q_CF/ 070820 + 1 1.41007672D+00, 1.42773014D+00, 1.45575336D+00, 1.53051688D+00, CF + 2 1.74200495D+00, 2.06379285D+00, 2.46070542D+00, 2.60465763D+00, CF + 3 2.75334715D+00, 2.89153246D+00, 3.13363051D+00, 3.31642370D+00, CF + 4 3.52128765D+00, 4.27722723D+00, 4.68826153D+00, 5.11730591D+00, CF + 5 5.36358753D+00, 5.63014924D+00, 5.99056706D+00, 6.40034197D+00, CF + 6 6.78798631D+00, 7.12695108D+00, 7.59815276D+00, 7.79033972D+00, CF + 7 7.98718662D+00, 8.27140528D+00, 8.47612141D+00, 8.62657436D+00, CF + 8 8.71494099D+00, 18*0.0D+00, 5.698 / CF + DATA TQ_SiC/ 070820 + 1 1.000000000000, 1.063600029983, 1.162649913817, 1.424100160351, SiC + 2 1.703824900000, 2.070724838584, 2.324124967636, 2.464475035209, SiC + 3 2.690224632443, 2.831500249184, 2.988150073227, 3.154824759309, SiC + 4 3.346250078717, 3.444474778040, 3.544725008818, 3.794925071291, SiC + 5 3.904824765169, 4.014600253667, 4.311350182795, 4.534025009665, SiC + 6 4.725000390741, 4.952900271022, 5.186725134115, 5.505550021729, SiC + 7 5.708050360349, 5.851725091276, 5.943749900953, 6.000000000000, SiC + 8 19*0.0D+00/ SiC + DATA Q_SiC/ 070820 + 1 1.41052902D+00, 1.46738606D+00, 1.55768673D+00, 1.80360829D+00, SiC + 2 2.07435710D+00, 2.43558087D+00, 2.68761662D+00, 2.83017486D+00, SiC + 3 3.07675346D+00, 3.25048123D+00, 3.46498860D+00, 3.71907304D+00, SiC + 4 4.04641090D+00, 4.23136766D+00, 4.43233235D+00, 4.97362696D+00, SiC + 5 5.21969941D+00, 5.46545402D+00, 6.11524221D+00, 6.57581514D+00, SiC + 6 6.93932760D+00, 7.32540494D+00, 7.67023265D+00, 8.07831178D+00, SiC + 7 8.31321808D+00, 8.47257200D+00, 8.57230590D+00, 8.63254293D+00, SiC + 8 19*0.0D+00, 4.277 / SiC + DATA TQ_CP/ 070820 + 1 1.000000000000, 1.078124874975, 1.198725024083, 1.539199946425, CP + 2 2.152425147651, 2.417599540328, 2.558675138684, 2.802349785417, CP + 3 2.948550050470, 3.135600127397, 3.232500064474, 3.359774675747, CP + 4 3.465000143580, 3.603424810926, 3.716174962406, 3.824224927042, CP + 5 4.088374812124, 4.161175095078, 4.232850023475, 4.328625151178, CP + 6 4.431475056351, 4.564099742842, 4.694074854346, 5.034724904961, CP + 7 5.180650204170, 5.336924726574, 5.607475086995, 5.855899722108, CP + 8 6.000000000000, 18*0.0D+00/ CP + DATA Q_CP/ 070820 + 1 1.25884470D+00, 1.33422297D+00, 1.45145088D+00, 1.78622874D+00, CP + 2 2.39596444D+00, 2.66127123D+00, 2.80514318D+00, 3.07367887D+00, CP + 3 3.25696701D+00, 3.52228149D+00, 3.67480201D+00, 3.89490587D+00, CP + 4 4.09842272D+00, 4.39962885D+00, 4.66959611D+00, 4.94276827D+00, CP + 5 5.65158994D+00, 5.85657204D+00, 6.06027980D+00, 6.32963319D+00, CP + 6 6.60574630D+00, 6.92832167D+00, 7.20178391D+00, 7.75018229D+00, CP + 7 7.93765361D+00, 8.12318632D+00, 8.42556978D+00, 8.69226538D+00, CP + 8 8.84383902D+00, 18*0.0D+00, 5.266 / CP + DATA TQ_CS/ 070820 + 1 1.000000000000, 1.132800177500, 1.338825127736, 2.016850034928, CS + 2 2.222624863515, 2.410825026288, 2.593024852678, 2.806600034961, CS + 3 2.941874981537, 3.075099832316, 3.364349864141, 3.526499939894, CS + 4 3.607974996896, 3.688024919073, 3.763024909798, 3.830600055073, CS + 5 3.909474933426, 3.969500159094, 4.027525148537, 4.080650070619, CS + 6 4.165199930274, 4.233449921264, 4.302924869808, 4.368025221826, CS + 7 4.464250004029, 4.547224722427, 4.742150225683, 4.879274973025, CS + 8 5.022724989915, 5.159049995112, 5.298974966532, 5.574249940441, CS + 9 5.798499866025, 5.923049774146, 6.000000000000, 12*0.0D+00/ CS + DATA Q_CS/ 070820 + 1 9.46842465D-01, 1.07513191D+00, 1.27640986D+00, 1.94836457D+00, CS + 2 2.15361044D+00, 2.34192038D+00, 2.52782263D+00, 2.76337035D+00, CS + 3 2.93077992D+00, 3.11276521D+00, 3.56479704D+00, 3.84723067D+00, CS + 4 3.99585911D+00, 4.14670667D+00, 4.29461971D+00, 4.43812229D+00, CS + 5 4.62929352D+00, 4.80234344D+00, 4.99868895D+00, 5.20317591D+00, CS + 6 5.56238969D+00, 5.86240391D+00, 6.15985489D+00, 6.42253930D+00, CS + 7 6.77470807D+00, 7.04257101D+00, 7.55736435D+00, 7.84557461D+00, CS + 8 8.10294659D+00, 8.31881968D+00, 8.52020698D+00, 8.87659890D+00, CS + 9 9.14099664D+00, 9.28104896D+00, 9.36573323D+00, 12*0.0D+00, CS + A 7.341 / CS + DATA TQ_CCl/ 070820 + 1 1.000000000000, 1.041224986514, 1.105825027363, 1.264074856313, CCl + 2 1.572175204653, 1.828449872021, 2.137274839138, 2.257774747675, CCl + 3 2.398124924793, 2.528025048700, 2.661100087512, 2.868200177368, CCl + 4 3.039850004889, 3.168174676510, 3.287475366957, 3.580375007212, CCl + 5 3.783175151758, 3.908850039620, 4.025274690889, 4.198275101589, CCl + 6 4.326000016987, 4.499125155137, 4.671549822978, 4.976275175510, CCl + 7 5.299725120031, 5.585424964435, 5.839500033026, 5.937025073247, CCl + 8 6.000000000000, 18*0.0D+00/ CCl + DATA Q_CCl/ 070820 + 1 1.36150476D+00, 1.39786497D+00, 1.45578838D+00, 1.60183373D+00, CCl + 2 1.89903237D+00, 2.15697529D+00, 2.48739168D+00, 2.62667348D+00, CCl + 3 2.79491066D+00, 2.95136887D+00, 3.10978462D+00, 3.36015368D+00, CCl + 4 3.58542334D+00, 3.77100699D+00, 3.95822335D+00, 4.47295748D+00, CCl + 5 4.86817496D+00, 5.12751777D+00, 5.37594590D+00, 5.74964966D+00, CCl + 6 6.01763986D+00, 6.35555253D+00, 6.65671275D+00, 7.11118795D+00, CCl + 7 7.51864715D+00, 7.84238125D+00, 8.11485805D+00, 8.21706898D+00, CCl + 8 8.28256123D+00, 18*0.0D+00, 4.064 / CCl + DATA TQ_CSe/ 070820 + 1 1.000000000000, 1.117749839710, 1.299400160136, 1.939150031430, CSe + 2 2.288150266532, 2.465825002136, 2.745499995311, 2.934575324415, CSe + 3 3.133774977177, 3.369075042899, 3.569449778786, 3.668024662874, CSe + 4 3.753299748293, 3.878699835753, 3.966174952055, 4.051199983369, CSe + 5 4.134050035998, 4.290499857675, 4.368600120010, 4.454749966368, CSe + 6 4.547224722427, 4.641450093503, 4.819124844204, 5.087699652225, CSe + 7 5.346200072662, 5.590075139145, 5.779349822548, 5.917399552706, CSe + 8 6.000000000000, 18*0.0D+00/ CSe + DATA Q_CSe/ 070820 + 1 1.09575852D+00, 1.21066352D+00, 1.38920051D+00, 2.02441237D+00, CSe + 2 2.37301283D+00, 2.55320723D+00, 2.86227732D+00, 3.10672244D+00, CSe + 3 3.40135133D+00, 3.79290574D+00, 4.15628418D+00, 4.34439711D+00, CSe + 4 4.51373483D+00, 4.78130479D+00, 4.98839248D+00, 5.21011258D+00, CSe + 5 5.44450667D+00, 5.91455897D+00, 6.14902290D+00, 6.39871591D+00, CSe + 6 6.65144293D+00, 6.89004783D+00, 7.28748945D+00, 7.77771139D+00, CSe + 7 8.16199400D+00, 8.47624623D+00, 8.69986815D+00, 8.85544450D+00, CSe + 8 8.94625990D+00, 18*0.0D+00, 6.066 / CSe + DATA TQ_CBr/ 070820 + 1 1.000000000000, 1.066400091264, 1.169250049651, 1.448675038492, CBr + 2 1.729725015737, 2.048799932827, 2.212299638941, 2.369774924412, CBr + 3 2.691049808088, 2.815799764852, 2.950524924154, 3.149324721045, CBr + 4 3.394800417730, 3.627374592885, 3.914799996606, 4.167799615445, CBr + 5 4.305100286489, 4.441299846472, 4.637299846927, 4.831875346542, CBr + 6 4.977924897448, 5.117450286105, 5.407875198132, 5.648099925000, CBr + 7 5.827750286256, 5.934450295180, 6.000000000000, 20*0.0D+00/ CBr + DATA Q_CBr/ 070820 + 1 1.79274961D+00, 1.85342983D+00, 1.94895794D+00, 2.21532473D+00, CBr + 2 2.48945536D+00, 2.80456589D+00, 2.96696378D+00, 3.12438154D+00, CBr + 3 3.46540314D+00, 3.61555731D+00, 3.79372034D+00, 4.08730688D+00, CBr + 4 4.49260515D+00, 4.90791248D+00, 5.44742144D+00, 5.93641335D+00, CBr + 5 6.20489994D+00, 6.47140156D+00, 6.84729872D+00, 7.19736743D+00, CBr + 6 7.43843652D+00, 7.65063914D+00, 8.04407837D+00, 8.33385923D+00, CBr + 7 8.53698667D+00, 8.65381197D+00, 8.72448752D+00, 20*0.0D+00, CBr + 8 3.244 / CBr + DATA TQ_RhC/ 070820 + 1 1.000000000000, 1.135050226147, 1.354775019330, 2.005075111100, RhC + 2 2.192225066270, 2.365149813892, 2.765625248118, 2.943449958082, RhC + 3 3.105049543172, 3.234074800128, 3.361950069181, 3.593549961769, RhC + 4 3.695099726148, 3.804900271449, 3.939949610863, 4.061825121652, RhC + 5 4.234524738137, 4.352874916305, 4.437025090599, 4.523849808604, RhC + 6 4.699874844172, 5.008374885098, 5.162075279111, 5.323050141966, RhC + 7 5.599225228193, 5.864849784277, 6.000000000000, 20*0.0D+00/ RhC + DATA Q_RhC/ 070820 + 1 1.37692907D+00, 1.50862290D+00, 1.72470657D+00, 2.37081115D+00, RhC + 2 2.55762803D+00, 2.73104709D+00, 3.16597770D+00, 3.39729420D+00, RhC + 3 3.63395107D+00, 3.83998375D+00, 4.05876070D+00, 4.50423644D+00, RhC + 4 4.72866880D+00, 4.99594738D+00, 5.35918561D+00, 5.71308477D+00, RhC + 5 6.23081627D+00, 6.57378789D+00, 6.80228376D+00, 7.02066237D+00, RhC + 6 7.40535039D+00, 7.92178206D+00, 8.12978973D+00, 8.32849455D+00, RhC + 7 8.64472420D+00, 8.93319582D+00, 9.07628340D+00, 20*0.0D+00, RhC + 8 5.958 / RhC + DATA TQ_IrC/ 070820 + 1 1.000000000000, 1.059949951343, 1.153200169694, 1.397475030300, IrC + 2 1.698900004021, 2.035024857199, 2.221849943150, 2.386524968066, IrC + 3 2.638099935023, 2.781500050552, 2.942550103813, 3.108824858554, IrC + 4 3.291999630811, 3.483149977166, 3.612500175503, 3.760150198591, IrC + 5 3.874400089687, 3.990174814609, 4.102999881366, 4.243775112399, IrC + 6 4.397075102293, 4.485274723133, 4.572000111285, 4.744974882566, IrC + 7 5.053324943006, 5.195549820305, 5.349725327247, 5.615149813631, IrC + 8 5.873550227959, 6.000000000000, 17*0.0D+00/ IrC + DATA Q_IrC/ 070820 + 1 1.79867390D+00, 1.84915572D+00, 1.92996152D+00, 2.15165061D+00, IrC + 2 2.43795670D+00, 2.76594692D+00, 2.95042657D+00, 3.11457151D+00, IrC + 3 3.37780177D+00, 3.54468163D+00, 3.75418916D+00, 3.99677445D+00, IrC + 4 4.29230632D+00, 4.62792074D+00, 4.87261680D+00, 5.18225667D+00, IrC + 5 5.45679344D+00, 5.77123296D+00, 6.10652983D+00, 6.54324208D+00, IrC + 6 7.00597422D+00, 7.25253893D+00, 7.47597797D+00, 7.86146050D+00, IrC + 7 8.37998647D+00, 8.57133156D+00, 8.76083532D+00, 9.06435593D+00, IrC + 8 9.34562345D+00, 9.47999408D+00, 17*0.0D+00, 6.487 / IrC + DATA TQ_PtC/ 070820 + 1 1.000000000000, 1.129775115347, 1.338675123079, 1.973749883420, PtC + 2 2.166349732648, 2.349025173758, 2.477699931038, 2.760750102684, PtC + 3 2.965825021096, 3.148524860406, 3.314949592084, 3.469400122931, PtC + 4 3.562200042180, 3.660174891961, 3.737700140372, 3.823175104682, PtC + 5 3.932649908802, 4.036625198466, 4.175575099427, 4.322300170593, PtC + 6 4.418049666888, 4.513099938580, 4.607300047610, 4.703275213609, PtC + 7 5.006499862232, 5.159974838384, 5.321975122668, 5.554475193968, PtC + 8 5.852799916022, 5.941199834529, 6.000000000000, 16*0.0D+00/ PtC + DATA Q_PtC/ 070820 + 1 1.12976940D+00, 1.25669072D+00, 1.46247156D+00, 2.09374611D+00, PtC + 2 2.28600446D+00, 2.46903043D+00, 2.60012733D+00, 2.91416490D+00, PtC + 3 3.18249870D+00, 3.45540980D+00, 3.72910251D+00, 4.00335695D+00, PtC + 4 4.18071387D+00, 4.38474635D+00, 4.56358235D+00, 4.78263671D+00, PtC + 5 5.09763311D+00, 5.42607018D+00, 5.88595259D+00, 6.35920733D+00, PtC + 6 6.64439330D+00, 6.90266370D+00, 7.13261645D+00, 7.34100286D+00, PtC + 7 7.85934426D+00, 8.06713695D+00, 8.26577716D+00, 8.53139213D+00, PtC + 8 8.85551586D+00, 8.94929621D+00, 9.01122751D+00, 16*0.0D+00, PtC + 9 6.269 / PtC + DATA TQ_CNp/ 070820 + 1 1.000000000000, 1.066300088777, 1.169675060037, 1.449374917188, CN+ + 2 1.846424834165, 2.285850031917, 2.539600026895, 2.654549796778, CN+ + 3 2.765750225976, 2.967199781509, 3.166749655093, 3.323500056177, CN+ + 4 3.451675150350, 3.574774838842, 3.673249800814, 3.803424961435, CN+ + 5 3.887199853808, 3.978274841742, 4.090250121149, 4.192975025751, CN+ + 6 4.346150080952, 4.463274794265, 4.542674565592, 4.619674925742, CN+ + 7 4.764375203522, 5.053224920758, 5.193724911906, 5.335200012309, CN+ + 8 5.597799924271, 5.814399688076, 5.928800046370, 6.000000000000, CN+ + 9 15*0.0D+00/ CN+ + DATA Q_CNp/ 070820 + 1 6.05934651D-01, 6.66568257D-01, 7.62692301D-01, 1.02965643D+00, CN+ + 2 1.41834981D+00, 1.85435244D+00, 2.10749170D+00, 2.22294117D+00, CN+ + 3 2.33651818D+00, 2.55515572D+00, 2.80236603D+00, 3.02714486D+00, CN+ + 4 3.23871284D+00, 3.47314156D+00, 3.68473847D+00, 3.99321870D+00, CN+ + 5 4.20554491D+00, 4.44720343D+00, 4.76123237D+00, 5.06633159D+00, CN+ + 6 5.53515759D+00, 5.87954398D+00, 6.09625884D+00, 6.29083377D+00, CN+ + 7 6.61493044D+00, 7.13092841D+00, 7.33914980D+00, 7.53123588D+00, CN+ + 8 7.85708194D+00, 8.10622963D+00, 8.23292683D+00, 8.31045121D+00, CN+ + 9 15*0.0D+00, 5.380 / CN+ + DATA TQ_COp/ 070820 + 1 1.000000000000, 1.084050026875, 1.214000125724, 1.578574881753, CO+ + 2 1.938250023070, 2.338224784654, 2.525299685375, 2.697925165522, CO+ + 3 2.959000206920, 3.097124916246, 3.266975009136, 3.454300042465, CO+ + 4 3.584875065627, 3.723149980750, 3.879099922962, 3.961824723075, CO+ + 5 4.047174702801, 4.138500021081, 4.225075362802, 4.366425075427, CO+ + 6 4.433024992865, 4.502549597444, 4.600050393127, 4.693299987196, CO+ + 7 4.870424995216, 5.057074947606, 5.233449908948, 5.696750069050, CO+ + 8 5.883349880291, 5.954450021741, 6.000000000000, 16*0.0D+00/ CO+ + DATA Q_COp/ 070820 + 1 8.90537544D-01, 9.67240937D-01, 1.08833401D+00, 1.43858465D+00, CO+ + 2 1.79219594D+00, 2.18945343D+00, 2.37602316D+00, 2.54917966D+00, CO+ + 3 2.82361394D+00, 2.98504658D+00, 3.20736234D+00, 3.48533739D+00, CO+ + 4 3.69861069D+00, 3.94367182D+00, 4.25635618D+00, 4.44569301D+00, CO+ + 5 4.66225464D+00, 4.91867751D+00, 5.18220816D+00, 5.63414307D+00, CO+ + 6 5.84555721D+00, 6.05917903D+00, 6.34146350D+00, 6.59007332D+00, CO+ + 7 7.00749932D+00, 7.38455595D+00, 7.69729492D+00, 8.37969752D+00, CO+ + 8 8.61491488D+00, 8.70080679D+00, 8.75503392D+00, 16*0.0D+00, CO+ + 9 8.351 / CO+ + DATA TQ_CNm/ 070820 + 1 1.000000000000, 1.080049921513, 1.203424894072, 1.556799864582, CN- + 2 1.887074870908, 2.240949983970, 2.460599930534, 2.662525371794, CN- + 3 2.970400204335, 3.097874933006, 3.234474732992, 3.395375395053, CN- + 4 3.773049932421, 3.978574791405, 4.165474884910, 4.270675341768, CN- + 5 4.368625115583, 4.523824812417, 4.640350278912, 4.766575076982, CN- + 6 4.883874975818, 5.183300056844, 5.306924980916, 5.441774945691, CN- + 7 5.637774859744, 5.879825064609, 6.000000000000, 20*0.0D+00/ CN- + DATA Q_CNm/ 070820 + 1 6.05080405D-01, 6.78380071D-01, 7.93542302D-01, 1.13309212D+00, CN- + 2 1.45756933D+00, 1.80869764D+00, 2.02758986D+00, 2.22991180D+00, CN- + 3 2.55645489D+00, 2.70916365D+00, 2.88965689D+00, 3.12574103D+00, CN- + 4 3.76760668D+00, 4.16000632D+00, 4.54663506D+00, 4.78240892D+00, CN- + 5 5.01499068D+00, 5.39550131D+00, 5.67070591D+00, 5.94207193D+00, CN- + 6 6.16467866D+00, 6.62238881D+00, 6.77965352D+00, 6.93958765D+00, CN- + 7 7.15980098D+00, 7.42149085D+00, 7.54884118D+00, 20*0.0D+00, CN- + 8 10.318 / CN- + DATA TQ_CSm/ 070820 + 1 1.000000000000, 1.066800101211, 1.170450079150, 1.450549819798, CS- + 2 1.757400171577, 2.104074698267, 2.286150095007, 2.458350318109, CS- + 3 2.778949900192, 2.906174980639, 3.045525000236, 3.209500107167, CS- + 4 3.383849986605, 3.616650114383, 3.827125256558, 4.020400406273, CS- + 5 4.116950177532, 4.225550283860, 4.331500254882, 4.440749729517, CS- + 6 4.540724849492, 4.664025119574, 4.793174686549, 5.117025196892, CS- + 7 5.251324767016, 5.397675006307, 5.642049995168, 5.861449965210, CS- + 8 6.000000000000, 18*0.0D+00/ CS- + DATA Q_CSm/ 070820 + 1 1.59892640D+00, 1.65628207D+00, 1.74781363D+00, 2.00639441D+00, CS- + 2 2.30115014D+00, 2.64139421D+00, 2.82175770D+00, 2.99364394D+00, CS- + 3 3.33404046D+00, 3.48764869D+00, 3.67338636D+00, 3.91603792D+00, CS- + 4 4.20004727D+00, 4.61385016D+00, 5.01648545D+00, 5.41129214D+00, CS- + 5 5.62084773D+00, 5.86919066D+00, 6.12272949D+00, 6.38713990D+00, CS- + 6 6.62090802D+00, 6.88646140D+00, 7.13151582D+00, 7.61731512D+00, CS- + 7 7.78390819D+00, 7.95403496D+00, 8.22445127D+00, 8.45950012D+00, CS- + 8 8.60539482D+00, 18*0.0D+00, 5.569 / CS- + DATA TQ_BN/ 070820 + 1 1.000000000000, 1.024775096294, 1.063325024785, 1.162024896987, BN + 2 1.422150118311, 1.770849996564, 2.214900133882, 2.384575133240, BN + 3 2.548924962254, 2.845275208799, 2.967424742303, 3.096924949389, BN + 4 3.564099719700, 3.758649946382, 3.931675022785, 4.043574761155, BN + 5 4.146625179691, 4.306100117993, 4.434850382413, 4.584550094439, BN + 6 4.724300240894, 5.042324586198, 5.185175381790, 5.331450225572, BN + 7 5.598175004250, 5.811800118494, 5.928399962022, 6.000000000000, BN + 8 19*0.0D+00/ BN + DATA Q_BN/ 070820 + 1 1.53545248D+00, 1.55304358D+00, 1.58114953D+00, 1.65677563D+00, BN + 2 1.87551126D+00, 2.19595283D+00, 2.62533896D+00, 2.79250904D+00, BN + 3 2.95624316D+00, 3.27147895D+00, 3.41866810D+00, 3.59035135D+00, BN + 4 4.34368404D+00, 4.71214500D+00, 5.07293983D+00, 5.33105970D+00, BN + 5 5.58768229D+00, 6.00276105D+00, 6.32640805D+00, 6.66365917D+00, BN + 6 6.93290354D+00, 7.41287399D+00, 7.59206478D+00, 7.76430356D+00, BN + 7 8.06259718D+00, 8.29273264D+00, 8.41601615D+00, 8.49105430D+00, BN + 8 19*0.0D+00, 3.864 / BN + DATA TQ_NO/ 070820 + 1 1.000000000000, 1.022950034141, 1.058799925867, 1.149575087727, NO + 2 1.396525007209, 1.663724941764, 1.781250003130, 1.904650210385, NO + 3 2.146275231530, 2.267224980940, 2.393250085259, 2.545899920294, NO + 4 2.679800265182, 2.880849966609, 3.026149871677, 3.223975171686, NO + 5 3.411200090582, 3.613275054240, 3.785674988018, 3.877574590479, NO + 6 3.958375324103, 4.056725012497, 4.130824988713, 4.198000148887, NO + 7 4.258374884330, 4.353949734018, 4.433125014210, 4.499175146854, NO + 8 4.569974690736, 4.661875245447, 4.755625014387, 4.956625287180, NO + 9 5.414550045226, 5.597749913607, 5.787800318946, 5.915574857714, NO + A 5.967199790623, 6.000000000000, 9*0.0D+00/ NO + DATA Q_NO/ 070820 + 1 1.05059160D+00, 1.06671336D+00, 1.09254731D+00, 1.16118171D+00, NO + 2 1.36658126D+00, 1.61790238D+00, 1.74229196D+00, 1.88341439D+00, NO + 3 2.18045805D+00, 2.33174849D+00, 2.48703960D+00, 2.67005142D+00, NO + 4 2.82659913D+00, 3.06275359D+00, 3.24380015D+00, 3.51621434D+00, NO + 5 3.80554094D+00, 4.14987679D+00, 4.46703793D+00, 4.64552251D+00, NO + 6 4.81051207D+00, 5.02870036D+00, 5.21262180D+00, 5.39751121D+00, NO + 7 5.57792853D+00, 5.88258795D+00, 6.14094505D+00, 6.35322099D+00, NO + 8 6.57310345D+00, 6.84306858D+00, 7.09883652D+00, 7.58219579D+00, NO + 9 8.41730687D+00, 8.67969222D+00, 8.92496131D+00, 9.07858526D+00, NO + A 9.13865639D+00, 9.17631158D+00, 9*0.0D+00, 6.493 / NO + DATA TQ_NF/ 070820 + 1 1.000000000000, 1.072525235765, 1.184474939592, 1.497424932267, NF + 2 2.091174952172, 2.241900178104, 2.395400383375, 2.529824743784, NF + 3 2.741200032871, 2.875324953072, 3.019525351513, 3.236625006691, NF + 4 3.444574760105, 3.640600231708, 3.823999965108, 3.925525104007, NF + 5 4.027050059308, 4.165274917902, 4.319974712208, 4.490374844774, NF + 6 4.670749958954, 4.854549617867, 5.027775100588, 5.165374895610, NF + 7 5.307949976031, 5.577775300355, 5.816749968006, 5.929250141262, NF + 8 6.000000000000, 18*0.0D+00/ NF + DATA Q_NF/ 070820 + 1 1.26571783D+00, 1.33436545D+00, 1.44148063D+00, 1.74603786D+00, NF + 2 2.33406778D+00, 2.48435668D+00, 2.63821744D+00, 2.77566137D+00, NF + 3 3.00763361D+00, 3.17253348D+00, 3.36927820D+00, 3.70384786D+00, NF + 4 4.06336732D+00, 4.43693967D+00, 4.82651169D+00, 5.06337370D+00, NF + 5 5.31447643D+00, 5.66761489D+00, 6.05165386D+00, 6.43399417D+00, NF + 6 6.78322921D+00, 7.08588453D+00, 7.33281576D+00, 7.51055397D+00, NF + 7 7.68356054D+00, 7.99253636D+00, 8.25383594D+00, 8.37400949D+00, NF + 8 8.44882856D+00, 18*0.0D+00, 3.286 / NF + DATA TQ_AlN/ 070820 + 1 1.000000000000, 1.058374916452, 1.148975074308, 1.390799878982, AlN + 2 1.650075099157, 1.942875131742, 2.087424624443, 2.229699594743, AlN + 3 2.553650020331, 2.682249928074, 2.816849987543, 2.982875010803, AlN + 4 3.379975099294, 3.609674711546, 3.798024770940, 3.922399677935, AlN + 5 4.040524878284, 4.204325038597, 4.354899572928, 4.485974873551, AlN + 6 4.619924882163, 4.806450062685, 5.000899851760, 5.139300179916, AlN + 7 5.286050072873, 5.480249581830, 5.712974724219, 5.886399992647, AlN + 8 6.000000000000, 18*0.0D+00/ AlN + DATA Q_AlN/ 070820 + 1 1.91120038D+00, 1.96371476D+00, 2.04662355D+00, 2.27423821D+00, AlN + 2 2.52493340D+00, 2.81264640D+00, 2.95581739D+00, 3.09784244D+00, AlN + 3 3.44234788D+00, 3.59833084D+00, 3.77825493D+00, 4.02406824D+00, AlN + 4 4.70104781D+00, 5.13535592D+00, 5.51162599D+00, 5.77251419D+00, AlN + 5 6.03145152D+00, 6.40021125D+00, 6.72675959D+00, 6.98725121D+00, AlN + 6 7.22742724D+00, 7.52188311D+00, 7.79018832D+00, 7.96483478D+00, AlN + 7 8.14039918D+00, 8.36249587D+00, 8.61809499D+00, 8.80317366D+00, AlN + 8 8.92252335D+00, 18*0.0D+00, 3.765 / AlN + DATA TQ_SiN/ 070820 + 1 1.000000000000, 1.134000208651, 1.346899839177, 2.003149722771, SiN + 2 2.204150066878, 2.394400325282, 2.536025073344, 2.734249767262, SiN + 3 2.878124706896, 3.026124866288, 3.535199900398, 3.740549887446, SiN + 4 3.933125016622, 4.044274914015, 4.148374889510, 4.311900092696, SiN + 5 4.440524681672, 4.586224823755, 4.722174908043, 5.050800062545, SiN + 6 5.194074854661, 5.344325123830, 5.611549987463, 5.870324961152, SiN + 7 6.000000000000, 22*0.0D+00/ SiN + DATA Q_SiN/ 070820 + 1 1.29609028D+00, 1.42604412D+00, 1.63462089D+00, 2.28565101D+00, SiN + 2 2.48619010D+00, 2.67680196D+00, 2.82153592D+00, 3.03807521D+00, SiN + 3 3.21359414D+00, 3.41464850D+00, 4.25445397D+00, 4.64550152D+00, SiN + 4 5.04705957D+00, 5.30488789D+00, 5.56625210D+00, 5.99642351D+00, SiN + 5 6.32247107D+00, 6.65242702D+00, 6.91532158D+00, 7.40558632D+00, SiN + 6 7.58011854D+00, 7.75149565D+00, 8.04250724D+00, 8.31613547D+00, SiN + 7 8.45122828D+00, 22*0.0D+00, 4.480 / SiN + DATA TQ_PN/ 070820 + 1 1.000000000000, 1.132725175553, 1.340050164929, 2.016675063698, PN + 2 2.236174912037, 2.433125010794, 2.594025065858, 2.824349915559, PN + 3 2.990649907765, 3.159174973428, 3.433650126919, 3.682149933953, PN + 4 3.785249893585, 3.897325056600, 3.993850083398, 4.099425270156, PN + 5 4.195249756523, 4.295100051247, 4.428049889045, 4.498225304224, PN + 6 4.575149826570, 4.715850012160, 4.856549878360, 5.137674832232, PN + 7 5.268350106199, 5.401499938107, 5.639850320168, 5.854974528276, PN + 8 5.943699909275, 6.000000000000, 17*0.0D+00/ PN + DATA Q_PN/ 070820 + 1 9.64247140D-01, 1.09264857D+00, 1.29539677D+00, 1.96620774D+00, PN + 2 2.18516433D+00, 2.38225846D+00, 2.54615830D+00, 2.79921034D+00, PN + 3 3.00750118D+00, 3.24572548D+00, 3.68846317D+00, 4.13646679D+00, PN + 4 4.33336218D+00, 4.55534717D+00, 4.75591569D+00, 4.99176430D+00, PN + 5 5.22789727D+00, 5.49898443D+00, 5.88427240D+00, 6.08680727D+00, PN + 6 6.29981503D+00, 6.65201853D+00, 6.95045468D+00, 7.41617466D+00, PN + 7 7.59424065D+00, 7.76176604D+00, 8.04120978D+00, 8.28021396D+00, PN + 8 8.37632248D+00, 8.43670413D+00, 17*0.0D+00, 6.345 / PN + DATA TQ_NS/ 070820 + 1 1.000000000000, 1.039724947024, 1.101774957346, 1.260850081672, NS + 2 1.480800037757, 1.728574994178, 1.923550154713, 2.160049869434, NS + 3 2.318125006711, 2.601525117886, 2.967974832141, 3.569099837486, NS + 4 3.693599944358, 3.833775249278, 3.936325216382, 4.049750135806, NS + 5 4.138575037126, 4.232275032911, 4.368750093449, 4.438574823458, NS + 6 4.514225180885, 4.591599889171, 4.670924929209, 4.832550471510, NS + 7 5.099050170747, 5.362925131341, 5.615474881568, 5.828850114781, NS + 8 5.934100222920, 6.000000000000, 17*0.0D+00/ NS + DATA Q_NS/ 070820 + 1 1.32003794D+00, 1.35430282D+00, 1.40874066D+00, 1.55253685D+00, NS + 2 1.75867457D+00, 1.99733473D+00, 2.18904716D+00, 2.43454029D+00, NS + 3 2.61569122D+00, 2.98063826D+00, 3.52265069D+00, 4.57809363D+00, NS + 4 4.81645604D+00, 5.09292744D+00, 5.30496820D+00, 5.56013295D+00, NS + 5 5.78481931D+00, 6.04924846D+00, 6.46531782D+00, 6.67784134D+00, NS + 6 6.89890951D+00, 7.11094960D+00, 7.31175834D+00, 7.67060392D+00, NS + 7 8.14584450D+00, 8.52600538D+00, 8.84280253D+00, 9.08937219D+00, NS + 8 9.20624240D+00, 9.27819445D+00, 17*0.0D+00, 4.786 / NS + DATA TQ_NCl/ 070820 + 1 1.000000000000, 1.126150028597, 1.329449920111, 1.926199987626, NCl + 2 2.099875363553, 2.268500142865, 2.587624636708, 2.723450050804, NCl + 3 2.861674999731, 3.366925163636, 3.567225046465, 3.741550110542, NCl + 4 3.854349656911, 3.965550065243, 4.125274941127, 4.201850203287, NCl + 5 4.285299906959, 4.432074953591, 4.577150252423, 4.959100200355, NCl + 6 5.106149783131, 5.263174953970, 5.557374892623, 5.803074892264, NCl + 7 5.924950174434, 6.000000000000, 21*0.0D+00/ NCl + DATA Q_NCl/ 070820 + 1 1.52205642D+00, 1.64480130D+00, 1.84434212D+00, 2.43653541D+00, NCl + 2 2.60982933D+00, 2.77900241D+00, 3.11906330D+00, 3.28409592D+00, NCl + 3 3.47004512D+00, 4.29797790D+00, 4.67951411D+00, 5.03880782D+00, NCl + 4 5.29075759D+00, 5.55602143D+00, 5.95213550D+00, 6.13835240D+00, NCl + 5 6.33230211D+00, 6.64289451D+00, 6.90912272D+00, 7.45649123D+00, NCl + 6 7.63148886D+00, 7.80874788D+00, 8.12764418D+00, 8.38653123D+00, NCl + 7 8.51315614D+00, 8.59064492D+00, 21*0.0D+00, 3.408 / NCl + DATA TQ_TiN/ 070820 + 1 1.000000000000, 1.126875040605, 1.330774950348, 1.936824998158, TiN + 2 2.105274598825, 2.270525364846, 2.591299941867, 2.720550188600, TiN + 3 2.856949963832, 3.034549917713, 3.284199993116, 3.509375093801, TiN + 4 3.762274836080, 3.966424906779, 4.134225073345, 4.283150167586, TiN + 5 4.392574942613, 4.533900032069, 4.631149924950, 4.743500131020, TiN + 6 4.894525363894, 5.080550042009, 5.226425149895, 5.392875007792, TiN + 7 5.604024717691, 5.784824879179, 5.919049877544, 6.000000000000, TiN + 8 19*0.0D+00/ TiN + DATA Q_TiN/ 070820 + 1 1.36287381D+00, 1.48646090D+00, 1.68674464D+00, 2.28837582D+00, TiN + 2 2.45646504D+00, 2.62220658D+00, 2.96331354D+00, 3.11925379D+00, TiN + 3 3.30047775D+00, 3.56252593D+00, 3.97386949D+00, 4.37709097D+00, TiN + 4 4.85508234D+00, 5.25593588D+00, 5.59611584D+00, 5.90814718D+00, TiN + 5 6.14114650D+00, 6.43550408D+00, 6.62548120D+00, 6.82631375D+00, TiN + 6 7.06316137D+00, 7.31289653D+00, 7.48857704D+00, 7.67807055D+00, TiN + 7 7.91016274D+00, 8.10444563D+00, 8.24656028D+00, 8.33149512D+00, TiN + 8 19*0.0D+00, 4.885 / TiN + DATA TQ_AsN/ 070820 + 1 1.000000000000, 1.127875061570, 1.332274980218, 1.953024863518, AsN + 2 2.154049905674, 2.348300013601, 2.494974882631, 2.730949752754, AsN + 3 2.882574713233, 3.046024913363, 3.298624898287, 3.607099989695, AsN + 4 3.722099905360, 3.831900333151, 3.932199928583, 4.036350141045, AsN + 5 4.130200094496, 4.229349638390, 4.365424852766, 4.438249881257, AsN + 6 4.517099986164, 4.658425110852, 4.798799931236, 5.109074807299, AsN + 7 5.242750271667, 5.384325089223, 5.636374996032, 5.885825085307, AsN + 8 6.000000000000, 18*0.0D+00/ AsN + DATA Q_AsN/ 070820 + 1 1.11791661D+00, 1.24289288D+00, 1.44412370D+00, 2.06093315D+00, AsN + 2 2.26155765D+00, 2.45607318D+00, 2.60559576D+00, 2.86498659D+00, AsN + 3 3.05427435D+00, 3.28300315D+00, 3.68423054D+00, 4.23637303D+00, AsN + 4 4.45592438D+00, 4.67232287D+00, 4.87803908D+00, 5.10588565D+00, AsN + 5 5.33063205D+00, 5.59084469D+00, 5.97094735D+00, 6.17327136D+00, AsN + 6 6.38336320D+00, 6.72434300D+00, 7.01202654D+00, 7.49964539D+00, AsN + 7 7.67003298D+00, 7.83758685D+00, 8.11914435D+00, 8.38712076D+00, AsN + 8 8.50748832D+00, 18*0.0D+00, 5.016 / AsN + DATA TQ_SeN/ 070820 + 1 1.000000000000, 1.046625105581, 1.119624874346, 1.304024796224, SeN + 2 1.592850147537, 1.906250001715, 2.086874721067, 2.256349891726, SeN + 3 2.423224832274, 2.585999874397, 2.709050204271, 2.831025152039, SeN + 4 3.092674788164, 3.229774570803, 3.374925025284, 3.510175194694, SeN + 5 3.633949997455, 3.857175010095, 3.946049906282, 4.037125302869, SeN + 6 4.173799935706, 4.249975024297, 4.333450311774, 4.419224904170, SeN + 7 4.510225191924, 4.685200400382, 4.829550013891, 5.021900133124, SeN + 8 5.161500155808, 5.314199707832, 5.590150126187, 5.814649647612, SeN + 9 5.929100109631, 6.000000000000, 13*0.0D+00/ SeN + DATA Q_SeN/ 070820 + 1 1.77389307D+00, 1.81621608D+00, 1.88333027D+00, 2.05656937D+00, SeN + 2 2.33511781D+00, 2.64295230D+00, 2.82184402D+00, 2.99084008D+00, SeN + 3 3.16250542D+00, 3.34731589D+00, 3.50786017D+00, 3.68833916D+00, SeN + 4 4.13729247D+00, 4.39549273D+00, 4.67920254D+00, 4.95080742D+00, SeN + 5 5.20625760D+00, 5.70750511D+00, 5.93468296D+00, 6.18561791D+00, SeN + 6 6.58144917D+00, 6.80178563D+00, 7.03592790D+00, 7.26430071D+00, SeN + 7 7.49004812D+00, 7.87219819D+00, 8.13883198D+00, 8.44060468D+00, SeN + 8 8.63310089D+00, 8.82744418D+00, 9.15252135D+00, 9.40159225D+00, SeN + 9 9.52497524D+00, 9.60045881D+00, 13*0.0D+00, 3.846 / SeN + DATA TQ_ZrN/ 070820 + 1 1.000000000000, 1.135750107676, 1.356400063131, 2.004925107464, ZrN + 2 2.169574971692, 2.332900399197, 2.655449816935, 2.784799880418, ZrN + 3 2.922399676916, 3.114299898653, 3.360124661986, 3.586799740886, ZrN + 4 3.878624819402, 4.141650057931, 4.273274919070, 4.404299847943, ZrN + 5 4.610549781958, 4.808800158302, 4.952525329911, 5.088824899676, ZrN + 6 5.350850237249, 5.616250043574, 5.825374887188, 5.932949985495, ZrN + 7 6.000000000000, 22*0.0D+00/ ZrN + DATA Q_ZrN/ 070820 + 1 1.46900075D+00, 1.60203812D+00, 1.81974716D+00, 2.46483372D+00, ZrN + 2 2.62920802D+00, 2.79300591D+00, 3.13579840D+00, 3.29176527D+00, ZrN + 3 3.47446931D+00, 3.75846167D+00, 4.16433270D+00, 4.56883446D+00, ZrN + 4 5.11629600D+00, 5.62478432D+00, 5.88222914D+00, 6.13862168D+00, ZrN + 5 6.53389926D+00, 6.88908718D+00, 7.12498809D+00, 7.33141568D+00, ZrN + 6 7.68774967D+00, 8.00920081D+00, 8.24470263D+00, 8.36177731D+00, ZrN + 7 8.43369124D+00, 22*0.0D+00, 5.805 / ZrN + DATA TQ_NOp/ 070820 + 1 1.000000000000, 1.084950049224, 1.216250172763, 1.582524967095, NO+ + 2 1.977374943225, 2.422774737672, 2.599575285291, 2.758199836348, NO+ + 3 2.987875118902, 3.155574851517, 3.398724827851, 3.621800284624, NO+ + 4 3.769350322950, 3.847924937086, 3.924875162566, 3.994075044507, NO+ + 5 4.057224926791, 4.132799769236, 4.192250049673, 4.241950207920, NO+ + 6 4.290299891100, 4.353049886630, 4.429800265899, 4.499625072311, NO+ + 7 4.571975105975, 4.656650077098, 4.741525093932, 4.934600344742, NO+ + 8 5.134875216716, 5.374425105188, 5.570124721765, 5.755974945221, NO+ + 9 5.903250036711, 5.962399633529, 6.000000000000, 12*0.0D+00/ NO+ + DATA Q_NOp/ 070820 + 1 5.85474194D-01, 6.62927951D-01, 7.85217044D-01, 1.13704848D+00, NO+ + 2 1.52545905D+00, 1.96820525D+00, 2.14468714D+00, 2.30427459D+00, NO+ + 3 2.54668981D+00, 2.74454128D+00, 3.07809874D+00, 3.43325852D+00, NO+ + 4 3.69047224D+00, 3.83395056D+00, 3.97927577D+00, 4.11600048D+00, NO+ + 5 4.25011221D+00, 4.43359694D+00, 4.60668882D+00, 4.77590664D+00, NO+ + 6 4.96112320D+00, 5.22328527D+00, 5.55663956D+00, 5.85362657D+00, NO+ + 7 6.14382097D+00, 6.45503701D+00, 6.73567472D+00, 7.27241482D+00, NO+ + 8 7.71753311D+00, 8.15326684D+00, 8.45684578D+00, 8.71426754D+00, NO+ + 9 8.90248781D+00, 8.97511749D+00, 9.02058730D+00, 12*0.0D+00, NO+ + A 10.835 / NO+ + DATA TQ_NSp/ 070820 + 1 1.000000000000, 1.070550196164, 1.179724828082, 1.481950071366, NS+ + 2 1.786049862150, 2.117475284787, 2.303650022105, 2.483999826557, NS+ + 3 2.632249747416, 2.775924812773, 3.005799976046, 3.252599606433, NS+ + 4 3.472824904973, 3.625474902879, 3.785900038012, 3.901074845686, NS+ + 5 4.014175165647, 4.175550103585, 4.307199932647, 4.479349662648, NS+ + 6 4.641100152497, 4.956700303147, 5.284799876442, 5.579674992592, NS+ + 7 5.850375303395, 6.000000000000, 21*0.0D+00/ NS+ + DATA Q_NSp/ 070820 + 1 5.83656736D-01, 6.47846856D-01, 7.49037981D-01, 1.03733747D+00, NS+ + 2 1.33449971D+00, 1.66228300D+00, 1.84737157D+00, 2.02762581D+00, NS+ + 3 2.17904029D+00, 2.33399565D+00, 2.61384691D+00, 2.96995137D+00, NS+ + 4 3.33322245D+00, 3.60603200D+00, 3.90974766D+00, 4.13899214D+00, NS+ + 5 4.37224517D+00, 4.70980518D+00, 4.97688098D+00, 5.30016250D+00, NS+ + 6 5.57236385D+00, 6.02756647D+00, 6.43000157D+00, 6.75834552D+00, NS+ + 7 7.04522988D+00, 7.20033712D+00, 21*0.0D+00, 5.284 / NS+ + DATA TQ_LiO/ 070820 + 1 1.000000000000, 1.058549920329, 1.149575087727, 1.388374819302, LiO + 2 1.688000000943, 2.021225250218, 2.187300012843, 2.346200054225, LiO + 3 2.569224828592, 2.807249930350, 3.055025294649, 3.333050357429, LiO + 4 3.514825292497, 3.652125087330, 3.774124759690, 3.956400235141, LiO + 5 4.096849951119, 4.286725208229, 4.468925049752, 4.822225182871, LiO + 6 5.010500139790, 5.198575052292, 5.503674831128, 5.838199765403, LiO + 7 6.000000000000, 22*0.0D+00/ LiO + DATA Q_LiO/ 070820 + 1 1.46166059D+00, 1.50807245D+00, 1.58308507D+00, 1.79252891D+00, LiO + 2 2.07197336D+00, 2.39425254D+00, 2.55754576D+00, 2.71669079D+00, LiO + 3 2.95582980D+00, 3.25441074D+00, 3.63167180D+00, 4.13763930D+00, LiO + 4 4.50703521D+00, 4.80378309D+00, 5.07905086D+00, 5.49792100D+00, LiO + 5 5.80953078D+00, 6.19409091D+00, 6.51722468D+00, 7.03805015D+00, LiO + 6 7.27641663D+00, 7.49766998D+00, 7.83418234D+00, 8.18546787D+00, LiO + 7 8.35178420D+00, 22*0.0D+00, 3.478 / LiO + DATA TQ_BeO/ 070820 + 1 1.000000000000, 1.066525094372, 1.170525081012, 1.441150076133, BeO + 2 1.790524984641, 2.225600285806, 2.467974816954, 2.680725185803, BeO + 3 2.879199935260, 3.072500218918, 3.154724776711, 3.240849953468, BeO + 4 3.395600355372, 3.454624991260, 3.518175067636, 3.606999967962, BeO + 5 3.703875110712, 3.791249765019, 3.917499560610, 4.045250029858, BeO + 6 4.186425189198, 4.288600182508, 4.393325102997, 4.522550006886, BeO + 7 4.647650001329, 4.955650079616, 5.116150013217, 5.289600020281, BeO + 8 5.515500278262, 5.752999670209, 5.900999846524, 6.000000000000, BeO + 9 15*0.0D+00/ BeO + DATA Q_BeO/ 070820 + 1 6.61262306D-01, 7.22856957D-01, 8.20534808D-01, 1.08038498D+00, BeO + 2 1.42295120D+00, 1.85471335D+00, 2.09678620D+00, 2.31456488D+00, BeO + 3 2.53602616D+00, 2.78348584D+00, 2.90051941D+00, 3.03242669D+00, BeO + 4 3.30731955D+00, 3.43201637D+00, 3.58197399D+00, 3.81836162D+00, BeO + 5 4.10311871D+00, 4.37209388D+00, 4.76325405D+00, 5.15123519D+00, BeO + 6 5.56577014D+00, 5.85272685D+00, 6.13107570D+00, 6.44823511D+00, BeO + 7 6.72636537D+00, 7.30424119D+00, 7.55807562D+00, 7.80599184D+00, BeO + 8 8.09832236D+00, 8.37966236D+00, 8.54576651D+00, 8.65402169D+00, BeO + 9 15*0.0D+00, 4.476 / BeO + DATA TQ_BO/ 070820 + 1 1.000000000000, 1.076774848835, 1.195575183210, 1.522475039640, BO + 2 1.877025036160, 2.276324910588, 2.461549779032, 2.629099919020, BO + 3 2.890775222745, 3.040924827339, 3.191874972096, 3.338649872244, BO + 4 3.517674961032, 3.695024709795, 3.810325354803, 3.948999979535, BO + 5 4.056475055350, 4.145675340681, 4.236675017786, 4.370074888420, BO + 6 4.438274876811, 4.508799978154, 4.598875146661, 4.684525329525, BO + 7 4.849875353936, 5.100925215021, 5.367200230531, 5.617725267851, BO + 8 5.824624870470, 5.932699933881, 6.000000000000, 16*0.0D+00/ BO + DATA Q_BO/ 070820 + 1 9.31640285D-01, 1.00233120D+00, 1.11363056D+00, 1.42799843D+00, BO + 2 1.77638936D+00, 2.17287594D+00, 2.35758555D+00, 2.52566295D+00, BO + 3 2.80080529D+00, 2.97718379D+00, 3.17524363D+00, 3.38927702D+00, BO + 4 3.67715621D+00, 3.98886994D+00, 4.20835790D+00, 4.50173037D+00, BO + 5 4.76284022D+00, 5.00687052D+00, 5.27895374D+00, 5.69956737D+00, BO + 6 5.91298070D+00, 6.12576596D+00, 6.38059186D+00, 6.60253647D+00, BO + 7 6.97555117D+00, 7.43020003D+00, 7.81955576D+00, 8.13743213D+00, BO + 8 8.37907583D+00, 8.50019570D+00, 8.57424784D+00, 16*0.0D+00, BO + 9 8.333 / BO + DATA TQ_FO/ 070820 + 1 1.000000000000, 1.059799948020, 1.152950165543, 1.396024995055, FO + 2 1.716000182299, 2.077225281266, 2.245625011892, 2.403050051063, FO + 3 2.662625355256, 2.776424917463, 2.899674662594, 3.102249991005, FO + 4 3.343399936835, 3.507749757343, 3.663175262314, 3.761300002408, FO + 5 3.860124691124, 4.003149708838, 4.161650195816, 4.343549967559, FO + 6 4.529999729785, 4.863400046383, 5.046424834560, 5.217874817645, FO + 7 5.507574715562, 5.839850105078, 6.000000000000, 20*0.0D+00/ FO + DATA Q_FO/ 070820 + 1 1.50806661D+00, 1.55698648D+00, 1.63582330D+00, 1.85301528D+00, FO + 2 2.15482763D+00, 2.50658248D+00, 2.67272287D+00, 2.82977914D+00, FO + 3 3.10433412D+00, 3.23832493D+00, 3.39689635D+00, 3.69023810D+00, FO + 4 4.08871119D+00, 4.38754581D+00, 4.69315053D+00, 4.90105292D+00, FO + 5 5.12205852D+00, 5.45184385D+00, 5.80602694D+00, 6.17234401D+00, FO + 6 6.49773784D+00, 6.98105084D+00, 7.21066476D+00, 7.41152704D+00, FO + 7 7.73111914D+00, 8.08038143D+00, 8.24510641D+00, 20*0.0D+00, FO + 8 2.228 / FO + DATA TQ_NaO/ 070820 + 1 1.000000000000, 1.056249857114, 1.143199939888, 1.379325088438, NaO + 2 1.870199887716, 2.002599603570, 2.133524917838, 2.404099872983, NaO + 3 2.534449944023, 2.674275029089, 2.836524778186, 2.992450300443, NaO + 4 3.213824903159, 3.453325196081, 3.695549824267, 3.889950345435, NaO + 5 4.055850162482, 4.208950217411, 4.359674705525, 4.577850271518, NaO + 6 4.734149793827, 4.881799807311, 5.109174790371, 5.356199789625, NaO + 7 5.624350107688, 5.821049918981, 5.931825002432, 6.000000000000, NaO + 8 19*0.0D+00/ NaO + DATA Q_NaO/ 070820 + 1 1.85083205D+00, 1.90283943D+00, 1.98421111D+00, 2.20974502D+00, NaO + 2 2.69066635D+00, 2.82203241D+00, 2.95347462D+00, 3.24374755D+00, NaO + 3 3.40193196D+00, 3.59034677D+00, 3.83595046D+00, 4.09895238D+00, NaO + 4 4.50880994D+00, 4.98031423D+00, 5.46809617D+00, 5.86104034D+00, NaO + 5 6.19552887D+00, 6.50087901D+00, 6.79268904D+00, 7.18572790D+00, NaO + 6 7.44018745D+00, 7.66004570D+00, 7.96600786D+00, 8.26572092D+00, NaO + 7 8.56673888D+00, 8.77772633D+00, 8.89416085D+00, 8.96517507D+00, NaO + 8 19*0.0D+00, 2.745 / NaO + DATA TQ_MgO/ 070820 + 1 1.000000000000, 1.166899998919, 1.447575229113, 1.991899818274, MgO + 2 2.221874939013, 2.464550050691, 2.567100028973, 2.662800326314, MgO + 3 2.753149725653, 2.838124758550, 2.936400172910, 3.031850136230, MgO + 4 3.181150100082, 3.280699892928, 3.398724827851, 3.517249964186, MgO + 5 3.704949936757, 3.895175433874, 4.033500113721, 4.177499779257, MgO + 6 4.332125392463, 4.448800001444, 4.570749845821, 4.693824897201, MgO + 7 4.814274703961, 5.053074887386, 5.285800018268, 5.580425027889, MgO + 8 5.779024877459, 5.917024615379, 6.000000000000, 16*0.0D+00/ MgO + DATA Q_MgO/ 070820 + 1 1.09644949D+00, 1.25953935D+00, 1.53637039D+00, 2.07781497D+00, MgO + 2 2.30798446D+00, 2.55979094D+00, 2.67502651D+00, 2.79150259D+00, MgO + 3 2.91387612D+00, 3.04623606D+00, 3.22970475D+00, 3.44521468D+00, MgO + 4 3.84397780D+00, 4.13061033D+00, 4.47114448D+00, 4.80334642D+00, MgO + 5 5.30359966D+00, 5.79042712D+00, 6.14556981D+00, 6.52021301D+00, MgO + 6 6.91649061D+00, 7.20049225D+00, 7.47671080D+00, 7.73156361D+00, MgO + 7 7.95828116D+00, 8.35163234D+00, 8.68186433D+00, 9.05134172D+00, MgO + 8 9.28047808D+00, 9.43335706D+00, 9.52338256D+00, 16*0.0D+00, MgO + 9 2.553 / MgO + DATA TQ_AlO/ 070820 + 1 1.000000000000, 1.075799833931, 1.192900118406, 1.535149862851, AlO + 2 2.106574865033, 2.239949797610, 2.376424764412, 2.672949747124, AlO + 3 2.800050195595, 2.932974996790, 3.084850079236, 3.246275157350, AlO + 4 3.381624849250, 3.499250116301, 3.616950174392, 3.707900376008, AlO + 5 3.798649902828, 3.932124942041, 4.080074951650, 4.167874631590, AlO + 6 4.246100143723, 4.421324845036, 4.548624912935, 4.673274830578, AlO + 7 5.006399878092, 5.151849996810, 5.305050303151, 5.586724750452, AlO + 8 5.792749601427, 5.921249872578, 6.000000000000, 16*0.0D+00/ AlO + DATA Q_AlO/ 070820 + 1 1.35123765D+00, 1.42489829D+00, 1.53935250D+00, 1.87696786D+00, AlO + 2 2.44570978D+00, 2.57902271D+00, 2.71652535D+00, 3.03550502D+00, AlO + 3 3.19082104D+00, 3.36988484D+00, 3.59762581D+00, 3.87449221D+00, AlO + 4 4.14559882D+00, 4.41350223D+00, 4.70574876D+00, 4.94239429D+00, AlO + 5 5.18463333D+00, 5.55006922D+00, 5.96740601D+00, 6.21937990D+00, AlO + 6 6.44373010D+00, 6.92718629D+00, 7.24412353D+00, 7.51823053D+00, AlO + 7 8.09918564D+00, 8.30676196D+00, 8.50806940D+00, 8.84825569D+00, AlO + 8 9.08080940D+00, 9.22108042D+00, 9.30564105D+00, 16*0.0D+00, AlO + 9 5.151 / AlO + DATA TQ_SiO/ 070820 + 1 1.000000000000, 1.077724865338, 1.198425076737, 1.532599806186, SiO + 2 2.287775331368, 2.507874772905, 2.736649997325, 2.950699962027, SiO + 3 3.216824835357, 3.447425202424, 3.592249782656, 3.665849809652, SiO + 4 3.738949936226, 3.808425076128, 3.870224939509, 3.945374766633, SiO + 5 4.006424869375, 4.057799942481, 4.106899937803, 4.174250032965, SiO + 6 4.248125337669, 4.330800100791, 4.408575097629, 4.502249629358, SiO + 7 4.597474838842, 4.805200277957, 4.951475118795, 5.109574722662, SiO + 8 5.256449879563, 5.406500046464, 5.639850320168, 5.821124934229, SiO + 9 5.932074961750, 6.000000000000, 13*0.0D+00/ SiO + DATA Q_SiO/ 070820 + 1 9.97280236D-01, 1.07251908D+00, 1.19014712D+00, 1.51919858D+00, SiO + 2 2.27095061D+00, 2.49264010D+00, 2.73709765D+00, 2.99912428D+00, SiO + 3 3.38537695D+00, 3.76965231D+00, 4.02995902D+00, 4.16727165D+00, SiO + 4 4.30768876D+00, 4.44735965D+00, 4.58159875D+00, 4.76957578D+00, SiO + 5 4.95433294D+00, 5.13751310D+00, 5.33508970D+00, 5.63131080D+00, SiO + 6 5.96886441D+00, 6.33766105D+00, 6.66214872D+00, 7.01720514D+00, SiO + 7 7.33809510D+00, 7.91746326D+00, 8.24737268D+00, 8.55085575D+00, SiO + 8 8.79589968D+00, 9.01927368D+00, 9.32890162D+00, 9.54794718D+00, SiO + 9 9.67564201D+00, 9.75197479D+00, 13*0.0D+00, 8.169 / SiO + DATA TQ_PO/ 070820 + 1 1.000000000000, 1.065425067017, 1.167000000246, 1.436949996087, PO + 2 1.755750128295, 2.112775139716, 2.295025075054, 2.456350217502, PO + 3 2.700925007983, 2.842199783502, 3.016650059254, 3.191149814240, PO + 4 3.398549855343, 3.538950130207, 3.672024715165, 3.767774976471, PO + 5 3.866925194383, 3.950274883980, 4.055500222476, 4.133249865270, PO + 6 4.213224781050, 4.361549981262, 4.433500094254, 4.509525130167, PO + 7 4.589049945594, 4.669900064546, 4.836724745958, 5.094850238654, PO + 8 5.365449866407, 5.618050214373, 5.840150110773, 5.937949920144, PO + 9 6.000000000000, 14*0.0D+00/ PO + DATA Q_PO/ 070820 + 1 1.64056222D+00, 1.69768062D+00, 1.78855620D+00, 2.03959790D+00, PO + 2 2.34694711D+00, 2.69811236D+00, 2.87891486D+00, 3.04030041D+00, PO + 3 3.29683226D+00, 3.46118639D+00, 3.68903288D+00, 3.94649275D+00, PO + 4 4.28729933D+00, 4.53611588D+00, 4.78361263D+00, 4.96867390D+00, PO + 5 5.16823193D+00, 5.34613599D+00, 5.59458435D+00, 5.80347435D+00, PO + 6 6.04292013D+00, 6.52521641D+00, 6.75772069D+00, 6.99182216D+00, PO + 7 7.21975426D+00, 7.43229833D+00, 7.81317998D+00, 8.28209661D+00, PO + 8 8.67462900D+00, 8.99133634D+00, 9.24757812D+00, 9.35606683D+00, PO + 9 9.42384271D+00, 14*0.0D+00, 6.053 / PO + DATA TQ_SO/ 070820 + 1 1.000000000000, 1.074049980635, 1.188650020735, 1.516649890251, SO + 2 2.155274807073, 2.302249824860, 2.444049837458, 2.664924974877, SO + 3 2.806225095314, 2.963049744924, 3.191124808797, 3.456525259320, SO + 4 3.579674981288, 3.696825102270, 3.774599683367, 3.856449858268, SO + 5 4.023724850219, 4.104199681800, 4.186675147589, 4.324199934170, SO + 6 4.391875034358, 4.465150140095, 4.542899617119, 4.621800268795, SO + 7 4.788700183603, 5.028175036355, 5.315924769123, 5.536150084510, SO + 8 5.744899913514, 5.898974803017, 5.960799909000, 6.000000000000, SO + 9 15*0.0D+00/ SO + DATA Q_SO/ 070820 + 1 1.47805808D+00, 1.54975092D+00, 1.66141572D+00, 1.98428754D+00, SO + 2 2.61955398D+00, 2.76642534D+00, 2.90920988D+00, 3.14178827D+00, SO + 3 3.30575015D+00, 3.50855017D+00, 3.84686630D+00, 4.30954924D+00, SO + 4 4.55277907D+00, 4.80077751D+00, 4.97344100D+00, 5.16188066D+00, SO + 5 5.57779193D+00, 5.80125326D+00, 6.04847444D+00, 6.48290515D+00, SO + 6 6.69413671D+00, 6.91342525D+00, 7.13193991D+00, 7.33751565D+00, SO + 7 7.72167650D+00, 8.17698927D+00, 8.62463681D+00, 8.92055713D+00, SO + 8 9.17646603D+00, 9.35450263D+00, 9.42396551D+00, 9.46751242D+00, SO + 9 15*0.0D+00, 5.314 / SO + DATA TQ_ClO/ 070820 + 1 1.000000000000, 1.038999927855, 1.099824906939, 1.258900189357, ClO + 2 1.693875151017, 1.873524951924, 2.081550260750, 2.237500178502, ClO + 3 2.440224632064, 2.661125092662, 2.836049854168, 3.113550018859, ClO + 4 3.371825269739, 3.599475268263, 3.814924599635, 3.917474564624, ClO + 5 4.023074960545, 4.169324943730, 4.240374872701, 4.320674843828, ClO + 6 4.399674665024, 4.476875066964, 4.659874883940, 4.749225130372, ClO + 7 4.840025170797, 5.005949949463, 5.154749785552, 5.303199917444, ClO + 8 5.441124805871, 5.812325026325, 5.925550094168, 6.000000000000, ClO + 9 15*0.0D+00/ ClO + DATA Q_ClO/ 070820 + 1 1.40146759D+00, 1.43612120D+00, 1.49088724D+00, 1.63755629D+00, ClO + 2 2.05476168D+00, 2.23184193D+00, 2.44607985D+00, 2.62123144D+00, ClO + 3 2.87394354D+00, 3.18209937D+00, 3.45091990D+00, 3.92035120D+00, ClO + 4 4.39743581D+00, 4.84660890D+00, 5.30819809D+00, 5.54981642D+00, ClO + 5 5.81601644D+00, 6.20087784D+00, 6.38575049D+00, 6.58717953D+00, ClO + 6 6.77517124D+00, 6.94882306D+00, 7.32911235D+00, 7.50455151D+00, ClO + 7 7.67862019D+00, 7.98577074D+00, 8.24518985D+00, 8.48525339D+00, ClO + 8 8.69117169D+00, 9.17820835D+00, 9.31251091D+00, 9.39827431D+00, ClO + 9 15*0.0D+00, 2.719 / ClO + DATA TQ_KO/ 070820 + 1 1.000000000000, 1.096849841363, 1.249700010053, 1.643974964792, KO + 2 1.774475083322, 1.908274796066, 2.128349738477, 2.208375320227, KO + 3 2.300950039129, 2.424225042501, 2.557499895834, 2.684750354654, KO + 4 2.846524997931, 3.014675258949, 3.225425321428, 3.438474842524, KO + 5 3.784499923987, 3.914725009559, 4.045350012868, 4.233574899970, KO + 6 4.424250023205, 4.591474909031, 4.758349879757, 5.042424569612, KO + 7 5.355324602865, 5.596425032846, 5.783700063154, 5.918974861018, KO + 8 6.000000000000, 18*0.0D+00/ KO + DATA Q_KO/ 070820 + 1 1.36156736D+00, 1.45580904D+00, 1.60556610D+00, 1.99547969D+00, KO + 2 2.12534535D+00, 2.25997677D+00, 2.50006632D+00, 2.60114899D+00, KO + 3 2.73157776D+00, 2.92825136D+00, 3.16515848D+00, 3.40675201D+00, KO + 4 3.72523717D+00, 4.06193868D+00, 4.48612560D+00, 4.91489339D+00, KO + 5 5.60981399D+00, 5.87067646D+00, 6.13083452D+00, 6.49692240D+00, KO + 6 6.84500706D+00, 7.12368175D+00, 7.37615082D+00, 7.75693338D+00, KO + 7 8.12771380D+00, 8.39302450D+00, 8.59189566D+00, 8.73296773D+00, KO + 8 8.81670200D+00, 18*0.0D+00, 2.762 / KO + DATA TQ_CaO/ 070820 + 1 1.000000000000, 1.182374879217, 1.491149802062, 1.844674860541, CaO + 2 2.080975139510, 2.199574862643, 2.318599931704, 2.463599854591, CaO + 3 2.621300155605, 2.834300142968, 3.071975108794, 3.149524686205, CaO + 4 3.230649670230, 3.368025205962, 3.421274877152, 3.479799569419, CaO + 5 3.567600089058, 3.665099924261, 3.753499790959, 3.872975330036, CaO + 6 4.008424896350, 4.136724940942, 4.266375118737, 4.397250072025, CaO + 7 4.527300113204, 4.896750162878, 5.088949927171, 5.288950134588, CaO + 8 5.584575106276, 5.817775082947, 5.929925283599, 6.000000000000, CaO + 9 15*0.0D+00/ CaO + DATA Q_CaO/ 070820 + 1 1.20339706D+00, 1.38258563D+00, 1.68825837D+00, 2.04011777D+00, CaO + 2 2.27593990D+00, 2.39489033D+00, 2.51612597D+00, 2.67040051D+00, CaO + 3 2.85350242D+00, 3.13616264D+00, 3.50154372D+00, 3.63166108D+00, CaO + 4 3.77526250D+00, 4.05045840D+00, 4.17505277D+00, 4.32720797D+00, CaO + 5 4.58536537D+00, 4.90384596D+00, 5.20644187D+00, 5.61583160D+00, CaO + 6 6.06174425D+00, 6.45441462D+00, 6.81542060D+00, 7.14157714D+00, CaO + 7 7.42933918D+00, 8.08586050D+00, 8.36073535D+00, 8.61740074D+00, CaO + 8 8.96264781D+00, 9.21772999D+00, 9.33700889D+00, 9.41071411D+00, CaO + 9 15*0.0D+00, 3.972 / CaO + DATA TQ_ScO/ 070820 + 1 1.000000000000, 1.129650111809, 1.340900177105, 1.927024854596, ScO + 2 2.124200130108, 2.313899764918, 2.452750285745, 2.593649985915, ScO + 3 2.780224773572, 2.937025066423, 3.095175239386, 3.285049870277, ScO + 4 3.463099751381, 3.592724788117, 3.732049994178, 3.846375038338, ScO + 5 3.962499603366, 4.075924994080, 4.213849919337, 4.363849953432, ScO + 6 4.451950222247, 4.539425075094, 4.713724888522, 5.013374994606, ScO + 7 5.164150097811, 5.318100006355, 5.593875017946, 5.840375072995, ScO + 8 5.937999911876, 6.000000000000, 17*0.0D+00/ ScO + DATA Q_ScO/ 070820 + 1 1.44465572D+00, 1.57154732D+00, 1.77975354D+00, 2.36235637D+00, ScO + 2 2.55915096D+00, 2.74920066D+00, 2.89089422D+00, 3.04171898D+00, ScO + 3 3.26233340D+00, 3.47235156D+00, 3.70802939D+00, 4.01935035D+00, ScO + 4 4.33539898D+00, 4.58217350D+00, 4.87583707D+00, 5.15258938D+00, ScO + 5 5.47256513D+00, 5.81606952D+00, 6.25232099D+00, 6.71283808D+00, ScO + 6 6.96235066D+00, 7.18965069D+00, 7.57947454D+00, 8.09023072D+00, ScO + 7 8.29853072D+00, 8.49276752D+00, 8.81421690D+00, 9.08500902D+00, ScO + 8 9.18944483D+00, 9.25512758D+00, 17*0.0D+00, 6.907 / ScO + DATA TQ_TiO/ 070820 + 1 1.000000000000, 1.042950030482, 1.113450038466, 1.220049800596, TiO + 2 1.360650148598, 1.539924973652, 1.719299905105, 1.957699973408, TiO + 3 2.156149996922, 2.330500035750, 2.519325317172, 2.728474800479, TiO + 4 2.867100206297, 3.008549913969, 3.255350045044, 3.358874842353, TiO + 5 3.468199865266, 3.600850242413, 3.753974892290, 3.872575397503, TiO + 6 3.996925296752, 4.116275039345, 4.266750058719, 4.419149889025, TiO + 7 4.584850042644, 4.742075209873, 5.045000072334, 5.190174626431, TiO + 8 5.341174946126, 5.608774877212, 5.858499904474, 5.944524771961, TiO + 9 6.000000000000, 14*0.0D+00/ TiO + DATA Q_TiO/ 070820 + 1 1.50826432D+00, 1.54449645D+00, 1.60526951D+00, 1.69985773D+00, TiO + 2 1.82926312D+00, 2.00460484D+00, 2.19905974D+00, 2.49315426D+00, TiO + 3 2.76082755D+00, 3.00164062D+00, 3.26218295D+00, 3.55782121D+00, TiO + 4 3.76475411D+00, 3.98790706D+00, 4.40602201D+00, 4.59100464D+00, TiO + 5 4.79215640D+00, 5.04678872D+00, 5.36683502D+00, 5.64607358D+00, TiO + 6 5.97434017D+00, 6.31952864D+00, 6.77510589D+00, 7.22110337D+00, TiO + 7 7.64997276D+00, 7.99091437D+00, 8.49840844D+00, 8.69612840D+00, TiO + 8 8.88454298D+00, 9.19400766D+00, 9.46707108D+00, 9.55886716D+00, TiO + 9 9.61758064D+00, 14*0.0D+00, 6.854 / TiO + DATA TQ_VO/ 070820 + 1 1.000000000000, 1.119974880812, 1.304424801686, 1.973124872821, VO + 2 2.278599979348, 2.454649979325, 2.728274832259, 2.904499822290, VO + 3 3.080625069869, 3.260900074100, 3.429975288063, 3.549900175238, VO + 4 3.658375109363, 3.744549958298, 3.832425445452, 3.972774903672, VO + 5 4.098625093731, 4.251774699096, 4.380225084435, 4.464725106221, VO + 6 4.552174828566, 4.725825247081, 5.025349698454, 5.173199811995, VO + 7 5.327325307197, 5.597549870952, 5.830174971544, 5.934450295180, VO + 8 6.000000000000, 18*0.0D+00/ VO + DATA Q_VO/ 070820 + 1 1.71791219D+00, 1.83513044D+00, 2.01659074D+00, 2.68093746D+00, VO + 2 2.98613884D+00, 3.16467052D+00, 3.46629423D+00, 3.69184360D+00, VO + 3 3.94713121D+00, 4.23715257D+00, 4.53242169D+00, 4.75699832D+00, VO + 4 4.97601479D+00, 5.16487016D+00, 5.37350259D+00, 5.73995321D+00, VO + 5 6.09516402D+00, 6.53961960D+00, 6.90072174D+00, 7.12363917D+00, VO + 6 7.33825082D+00, 7.71212999D+00, 8.21778186D+00, 8.42364271D+00, VO + 7 8.62027006D+00, 8.93828403D+00, 9.19565519D+00, 9.30778752D+00, VO + 8 9.37748508D+00, 18*0.0D+00, 6.552 / VO + DATA TQ_CrO/ 070820 + 1 1.000000000000, 1.062875016278, 1.160199847007, 1.424425167635, CrO + 2 1.978124960474, 2.144400321411, 2.303700032473, 2.630175075709, CrO + 3 2.767324946974, 2.907850196423, 3.380899963120, 3.567900038744, CrO + 4 3.744349993828, 3.842149782459, 3.941299880025, 4.094250093836, CrO + 5 4.170824945718, 4.254500023544, 4.426025013043, 4.600325344296, CrO + 6 4.922124713222, 5.252949667100, 5.566774963705, 5.876049821357, CrO + 7 6.000000000000, 22*0.0D+00/ CrO + DATA Q_CrO/ 070820 + 1 2.16236175D+00, 2.21954702D+00, 2.30951712D+00, 2.56033529D+00, CrO + 2 3.10243728D+00, 3.26732464D+00, 3.42641673D+00, 3.77382521D+00, CrO + 3 3.94099638D+00, 4.13088008D+00, 4.90139050D+00, 5.25226930D+00, CrO + 4 5.61311824D+00, 5.83248156D+00, 6.07031783D+00, 6.45316872D+00, CrO + 5 6.64240443D+00, 6.84126538D+00, 7.21305020D+00, 7.53928045D+00, CrO + 6 8.03412313D+00, 8.45297174D+00, 8.80723558D+00, 9.13611272D+00, CrO + 7 9.26476587D+00, 22*0.0D+00, 4.726 / CrO + DATA TQ_MnO/ 070820 + 1 1.000000000000, 1.127425049714, 1.337650091259, 1.930249830940, MnO + 2 2.101150194145, 2.269000246388, 2.600200340447, 2.739199905062, MnO + 3 2.884875193533, 3.082375419637, 3.390700234584, 3.600450307489, MnO + 4 3.801724897433, 3.905374816423, 4.012474822946, 4.150899811571, MnO + 5 4.311200207368, 4.476750087107, 4.644500338225, 4.958425315569, MnO + 6 5.121450204746, 5.284574913464, 5.580174976159, 5.854624590672, MnO + 7 6.000000000000, 22*0.0D+00/ MnO + DATA Q_MnO/ 070820 + 1 1.99075121D+00, 2.11586383D+00, 2.32348964D+00, 2.91298603D+00, MnO + 2 3.08357361D+00, 3.25186200D+00, 3.60435916D+00, 3.77347681D+00, MnO + 3 3.97006766D+00, 4.26822535D+00, 4.79394837D+00, 5.18375094D+00, MnO + 4 5.58576480D+00, 5.80968675D+00, 6.05456374D+00, 6.38213512D+00, MnO + 5 6.75198449D+00, 7.09959294D+00, 7.40905691D+00, 7.89160283D+00, MnO + 6 8.10698280D+00, 8.30673692D+00, 8.64257713D+00, 8.93656318D+00, MnO + 7 9.08827306D+00, 22*0.0D+00, 3.696 / MnO + DATA TQ_FeO/ 070820 + 1 1.000000000000, 1.061174979118, 1.156449964426, 1.407074850158, FeO + 2 1.687899997409, 2.083475300929, 2.220600150010, 2.355774702899, FeO + 3 2.674175007809, 2.818724917452, 2.989699815791, 3.151624967747, FeO + 4 3.295749953535, 3.580825105332, 3.755325058794, 3.921799783741, FeO + 5 4.041149766931, 4.151174868279, 4.323899982989, 4.454899941391, FeO + 6 4.591549897115, 4.721450025086, 5.004550007991, 5.291124761899, FeO + 7 5.737300162847, 5.896050277901, 6.000000000000, 20*0.0D+00/ FeO + DATA Q_FeO/ 070820 + 1 2.21884174D+00, 2.27091586D+00, 2.35426135D+00, 2.58334537D+00, FeO + 2 2.85089872D+00, 3.23769581D+00, 3.37331381D+00, 3.50818532D+00, FeO + 3 3.84757294D+00, 4.02441535D+00, 4.25935436D+00, 4.50925035D+00, FeO + 4 4.75460973D+00, 5.29734058D+00, 5.65856013D+00, 6.02189631D+00, FeO + 5 6.29526032D+00, 6.55568841D+00, 6.96862794D+00, 7.27017975D+00, FeO + 6 7.56211443D+00, 7.81427972D+00, 8.28671262D+00, 8.68887733D+00, FeO + 7 9.22881125D+00, 9.40552408D+00, 9.51840335D+00, 20*0.0D+00, FeO + 8 4.167 / FeO + DATA TQ_NiO/ 070820 + 1 1.000000000000, 1.121474925727, 1.313100007342, 1.831974978303, NiO + 2 1.999599991248, 2.150774790145, 2.405699872974, 2.555925148626, NiO + 3 2.704375037668, 2.836249822176, 3.126949673514, 3.314099742413, NiO + 4 3.417749602232, 3.519425334145, 3.661750223716, 3.789525056993, NiO + 5 3.901599956076, 4.009825200652, 4.151474930143, 4.314574644618, NiO + 6 4.513525030118, 4.697575203680, 5.066474902202, 5.312924922762, NiO + 7 5.591674862704, 5.816900000324, 5.929625220338, 6.000000000000, NiO + 8 19*0.0D+00/ NiO + DATA Q_NiO/ 070820 + 1 1.15859676D+00, 1.27755048D+00, 1.46639216D+00, 1.98177420D+00, NiO + 2 2.14897473D+00, 2.30062145D+00, 2.56802269D+00, 2.74327820D+00, NiO + 3 2.93596388D+00, 3.12449416D+00, 3.59096667D+00, 3.91964233D+00, NiO + 4 4.10888949D+00, 4.29969015D+00, 4.57910467D+00, 4.84866979D+00, NiO + 5 5.10285571D+00, 5.36175129D+00, 5.71026632D+00, 6.10544162D+00, NiO + 6 6.55091631D+00, 6.91332002D+00, 7.50644201D+00, 7.83269821D+00, NiO + 7 8.16275634D+00, 8.41150441D+00, 8.53220486D+00, 8.60661748D+00, NiO + 8 19*0.0D+00, 3.744 / NiO + DATA TQ_CuO/ 070820 + 1 1.000000000000, 1.098924889561, 1.254300106443, 1.660099835501, CuO + 2 1.875024983839, 2.018675180421, 2.165049932030, 2.371625228834, CuO + 3 2.571825091436, 2.887374841600, 3.183350066954, 3.442375104924, CuO + 4 3.679925280904, 3.802599788038, 3.919750047104, 4.101475141820, CuO + 5 4.240299856738, 4.390100340460, 4.527800103925, 4.898374879723, CuO + 6 5.062275028147, 5.227674949467, 5.551000013373, 5.773849808709, CuO + 7 5.914874975035, 6.000000000000, 21*0.0D+00/ CuO + DATA Q_CuO/ 070820 + 1 1.83498702D+00, 1.92651544D+00, 2.07317060D+00, 2.46673011D+00, CuO + 2 2.68065764D+00, 2.83038702D+00, 2.99480308D+00, 3.25491908D+00, CuO + 3 3.54111673D+00, 4.05567507D+00, 4.59505677D+00, 5.10350061D+00, CuO + 4 5.60827444D+00, 5.89321565D+00, 6.18304140D+00, 6.64837626D+00, CuO + 5 6.98995620D+00, 7.32269787D+00, 7.58935406D+00, 8.15529119D+00, CuO + 6 8.36294101D+00, 8.55945384D+00, 8.92137904D+00, 9.15995388D+00, CuO + 7 9.30787021D+00, 9.39628114D+00, 21*0.0D+00, 2.927 / CuO + DATA TQ_GaO/ 070820 + 1 1.000000000000, 1.122499956619, 1.319000142919, 1.915299969999, GaO + 2 2.059625348884, 2.214199978972, 2.354274656973, 2.573000153017, GaO + 3 2.716624891849, 2.866925170565, 3.287050279910, 3.485924848219, GaO + 4 3.704050082394, 3.835774916593, 3.997850361075, 4.111399963182, GaO + 5 4.409799888661, 4.576975215161, 4.697325179030, 4.816224854656, GaO + 6 4.945774871576, 5.071600035725, 5.300200143337, 5.412025289344, GaO + 7 5.532200197889, 5.771275229158, 6.000000000000, 20*0.0D+00/ GaO + DATA Q_GaO/ 070820 + 1 1.52143640D+00, 1.64174596D+00, 1.83580737D+00, 2.42899288D+00, GaO + 2 2.57308493D+00, 2.72802566D+00, 2.87102950D+00, 3.11076567D+00, GaO + 3 3.28784099D+00, 3.49415083D+00, 4.17704924D+00, 4.54351875D+00, GaO + 4 4.97375056D+00, 5.25005864D+00, 5.60453650D+00, 5.85724058D+00, GaO + 5 6.51754464D+00, 6.87717845D+00, 7.12304241D+00, 7.34711872D+00, GaO + 6 7.56393288D+00, 7.74658410D+00, 8.02433723D+00, 8.14515450D+00, GaO + 7 8.27028567D+00, 8.51502333D+00, 8.74900874D+00, 20*0.0D+00, GaO + 8 3.826 / GaO + DATA TQ_GeO/ 070820 + 1 1.000000000000, 1.143699952420, 1.370399892840, 2.008899997957, GeO + 2 2.191024809147, 2.352424971616, 2.608449916278, 2.762499797697, GeO + 3 2.976375153281, 3.183100011447, 3.399374725739, 3.585349985315, GeO + 4 3.680350238112, 3.771150261175, 3.938774805213, 3.998250293899, GeO + 5 4.057149939647, 4.225550283860, 4.299375067492, 4.378524805994, GeO + 6 4.468349926326, 4.559450292231, 4.752199641784, 4.873975183042, GeO + 7 5.021300240322, 5.165499874991, 5.315074588878, 5.592574736407, GeO + 8 5.845300224223, 5.939249705183, 6.000000000000, 16*0.0D+00/ GeO + DATA Q_GeO/ 070820 + 1 1.16714214D+00, 1.30799445D+00, 1.53175241D+00, 2.16703477D+00, GeO + 2 2.34893647D+00, 2.51101923D+00, 2.78015210D+00, 2.96084425D+00, GeO + 3 3.24763920D+00, 3.56573056D+00, 3.93498477D+00, 4.27669405D+00, GeO + 4 4.46028976D+00, 4.64559276D+00, 5.04726998D+00, 5.22140309D+00, GeO + 5 5.41260363D+00, 6.02177650D+00, 6.29007607D+00, 6.56325134D+00, GeO + 6 6.84878264D+00, 7.10981496D+00, 7.57523335D+00, 7.81944722D+00, GeO + 7 8.07658642D+00, 8.29811340D+00, 8.50534412D+00, 8.85010348D+00, GeO + 8 9.13682062D+00, 9.23927680D+00, 9.30465141D+00, 16*0.0D+00, GeO + 9 6.790 / GeO + DATA TQ_AsO/ 070820 + 1 1.000000000000, 1.064050038490, 1.163374932288, 1.436949996087, AsO + 2 1.973174873669, 2.144975436765, 2.314949579249, 2.419925075656, AsO + 3 2.567325076241, 2.683024995217, 2.790449899823, 2.893975241593, AsO + 4 3.192450097291, 3.340575066123, 3.487950098589, 3.620800070728, AsO + 5 3.757224753873, 3.857074989154, 3.972374865215, 4.056650025353, AsO + 6 4.145900302552, 4.279199873801, 4.347524862251, 4.421774771800, AsO + 7 4.500025005960, 4.580475029320, 4.743325160498, 4.887424818941, AsO + 8 5.036375150544, 5.184575321526, 5.323375086974, 5.592124784955, AsO + 9 5.823225096647, 5.931675026842, 6.000000000000, 12*0.0D+00/ AsO + DATA Q_AsO/ 070820 + 1 1.49887475D+00, 1.55749271D+00, 1.64981158D+00, 1.91059961D+00, AsO + 2 2.43651299D+00, 2.60700817D+00, 2.77699807D+00, 2.88464472D+00, AsO + 3 3.04636152D+00, 3.18917240D+00, 3.33869052D+00, 3.49899018D+00, AsO + 4 4.03147551D+00, 4.31980247D+00, 4.61522717D+00, 4.88723768D+00, AsO + 5 5.17378077D+00, 5.39326623D+00, 5.67025985D+00, 5.89903666D+00, AsO + 6 6.16886469D+00, 6.60342962D+00, 6.82553449D+00, 7.05700414D+00, AsO + 7 7.28510958D+00, 7.50057988D+00, 7.87935515D+00, 8.16021258D+00, AsO + 8 8.41050099D+00, 8.63076737D+00, 8.81883915D+00, 9.15033126D+00, AsO + 9 9.41347665D+00, 9.53238564D+00, 9.60616341D+00, 12*0.0D+00, AsO + A 4.959 / AsO + DATA TQ_SeO/ 070820 + 1 1.000000000000, 1.153075167618, 1.435124936136, 1.635800107932, SeO + 2 1.854875001054, 1.999599991248, 2.212574619359, 2.382149765162, SeO + 3 2.705149964626, 2.843274893592, 2.989324878074, 3.216874826793, SeO + 4 3.501299770097, 3.673749911717, 3.863650007633, 3.982024965716, SeO + 5 4.096450016033, 4.270475373588, 4.410324923022, 4.575524906417, SeO + 6 4.725325334147, 5.028150040370, 5.170275017626, 5.318474945885, SeO + 7 5.591999806552, 5.826300077864, 5.932699933881, 6.000000000000, SeO + 8 19*0.0D+00/ SeO + DATA Q_SeO/ 070820 + 1 1.66241815D+00, 1.81261808D+00, 2.09149940D+00, 2.29250047D+00, SeO + 2 2.52389074D+00, 2.69071100D+00, 2.95502304D+00, 3.17247331D+00, SeO + 3 3.60133921D+00, 3.80037394D+00, 4.02566031D+00, 4.40825538D+00, SeO + 4 4.94261539D+00, 5.30097485D+00, 5.73646231D+00, 6.03677568D+00, SeO + 5 6.34913895D+00, 6.84454928D+00, 7.22781296D+00, 7.63320532D+00, SeO + 6 7.94993117D+00, 8.46808762D+00, 8.67174637D+00, 8.86688509D+00, SeO + 7 9.19650231D+00, 9.45893409D+00, 9.57416208D+00, 9.64608825D+00, SeO + 8 19*0.0D+00, 4.400 / SeO + DATA TQ_BrO/ 070820 + 1 1.000000000000, 1.049200158335, 1.125975025699, 1.326824856618, BrO + 2 1.607475058280, 1.907024864432, 2.073949988533, 2.241825162778, BrO + 3 2.370850066254, 2.492000204621, 2.581350204831, 2.675775054909, BrO + 4 2.846649976844, 3.058700148696, 3.272949969922, 3.495224941672, BrO + 5 3.679200122857, 3.841474896136, 3.946975097653, 4.044124881259, BrO + 6 4.275399710433, 4.404224861168, 4.535574961974, 4.687774966163, BrO + 7 4.925875053433, 5.083225341508, 5.256749830114, 5.569924708531, BrO + 8 5.782275210194, 5.918024651680, 6.000000000000, 16*0.0D+00/ BrO + DATA Q_BrO/ 070820 + 1 1.84824797D+00, 1.89368612D+00, 1.96537038D+00, 2.15644783D+00, BrO + 2 2.42918022D+00, 2.72442723D+00, 2.89006966D+00, 3.05828667D+00, BrO + 3 3.19240696D+00, 3.32880139D+00, 3.44028109D+00, 3.57098493D+00, BrO + 4 3.84297127D+00, 4.23120978D+00, 4.65516275D+00, 5.11060223D+00, BrO + 5 5.49818350D+00, 5.85296225D+00, 6.09066792D+00, 6.31239024D+00, BrO + 6 6.82944067D+00, 7.09476422D+00, 7.34011526D+00, 7.59221604D+00, BrO + 7 7.93170203D+00, 8.13168740D+00, 8.33854840D+00, 8.68941909D+00, BrO + 8 8.91685033D+00, 9.05931348D+00, 9.14450491D+00, 16*0.0D+00, BrO + 9 2.415 / BrO + DATA TQ_RbO/ 070820 + 1 1.000000000000, 1.120899908398, 1.317400111553, 1.733900113336, RbO + 2 1.898125043653, 2.050975029915, 2.168799816535, 2.295125058569, RbO + 3 2.418374718770, 2.513925104493, 2.607850021684, 2.728249836232, RbO + 4 2.863674988537, 3.024999623800, 3.182499878231, 3.475100366638, RbO + 5 3.824649855140, 4.051224979063, 4.222974940696, 4.402775116838, RbO + 6 4.568224984237, 4.733724870086, 5.016125144346, 5.328875113589, RbO + 7 5.582175389997, 5.786275114771, 5.919374949160, 6.000000000000, RbO + 8 19*0.0D+00/ RbO + DATA Q_RbO/ 070820 + 1 1.51854618D+00, 1.63726175D+00, 1.83128810D+00, 2.24512937D+00, RbO + 2 2.40901477D+00, 2.56354422D+00, 2.68830418D+00, 2.83630253D+00, RbO + 3 3.00526110D+00, 3.15730999D+00, 3.32437728D+00, 3.55886107D+00, RbO + 4 3.83952086D+00, 4.18322053D+00, 4.51946578D+00, 5.13516733D+00, RbO + 5 5.85479913D+00, 6.31280386D+00, 6.64885173D+00, 6.97897682D+00, RbO + 6 7.25656954D+00, 7.50853333D+00, 7.88907382D+00, 8.26098314D+00, RbO + 7 8.53997555D+00, 8.75642891D+00, 8.89500245D+00, 8.97822167D+00, RbO + 8 19*0.0D+00, 2.809 / RbO + DATA TQ_SrO/ 070820 + 1 1.000000000000, 1.175200159617, 1.445650195999, 1.805049837136, SrO + 2 2.063399845540, 2.244624942686, 2.434500301083, 2.602349979310, SrO + 3 2.826050029422, 3.060375374008, 3.152300119066, 3.250374939716, SrO + 4 3.333675257432, 3.406675102875, 3.465874993564, 3.525124635545, SrO + 5 3.608024988503, 3.698350099257, 3.778849938620, 3.888600045493, SrO + 6 4.018775212632, 4.156199988386, 4.295824926713, 4.416149778705, SrO + 7 4.537550379249, 4.688099911527, 4.874175148390, 5.037250335973, SrO + 8 5.203575180484, 5.531875127258, 5.863350045807, 5.945049703590, SrO + 9 6.000000000000, 14*0.0D+00/ SrO + DATA Q_SrO/ 070820 + 1 1.32157763D+00, 1.49445164D+00, 1.76275009D+00, 2.12080217D+00, SrO + 2 2.37890130D+00, 2.56210609D+00, 2.76444288D+00, 2.96319056D+00, SrO + 3 3.26872290D+00, 3.63878186D+00, 3.79652534D+00, 3.97395988D+00, SrO + 4 4.13674383D+00, 4.29520624D+00, 4.43944191D+00, 4.60070831D+00, SrO + 5 4.85447946D+00, 5.15937295D+00, 5.44395225D+00, 5.83461468D+00, SrO + 6 6.28436141D+00, 6.72792107D+00, 7.13415827D+00, 7.44417453D+00, SrO + 7 7.72058285D+00, 8.01939970D+00, 8.33630424D+00, 8.57925193D+00, SrO + 8 8.80333645D+00, 9.20052715D+00, 9.56669561D+00, 9.65377534D+00, SrO + 9 9.71184139D+00, 14*0.0D+00, 4.366 / SrO + DATA TQ_YO/ 070820 + 1 1.000000000000, 1.109850136049, 1.280725102894, 1.876675027003, YO + 2 2.212724652554, 2.387549817258, 2.659050013991, 2.836524778186, YO + 3 3.022275093619, 3.253049699364, 3.462324656081, 3.558700136529, YO + 4 3.653225042205, 3.780424831625, 3.901024835173, 4.025124659755, YO + 5 4.140950178435, 4.308024991687, 4.427349795260, 4.506774822016, YO + 6 4.587624648911, 4.748000332861, 5.057399889960, 5.201875225972, YO + 7 5.354874554310, 5.619000058054, 5.868625118842, 6.000000000000, YO + 8 19*0.0D+00/ YO + DATA Q_YO/ 070820 + 1 1.56319691D+00, 1.67124235D+00, 1.84008332D+00, 2.43294781D+00, YO + 2 2.76876574D+00, 2.94613243D+00, 3.24539972D+00, 3.47236263D+00, YO + 3 3.74208703D+00, 4.11853392D+00, 4.49157641D+00, 4.67246919D+00, YO + 4 4.85707405D+00, 5.12308447D+00, 5.40365648D+00, 5.72768573D+00, YO + 5 6.05849824D+00, 6.55698734D+00, 6.90205649D+00, 7.11656281D+00, YO + 6 7.31853237D+00, 7.66654063D+00, 8.17249522D+00, 8.36149815D+00, YO + 7 8.54534774D+00, 8.84291624D+00, 9.11235730D+00, 9.25118465D+00, YO + 8 19*0.0D+00, 7.349 / YO + DATA TQ_ZrO/ 070820 + 1 1.000000000000, 1.124099990495, 1.315400075032, 1.908774806244, ZrO + 2 2.120349955672, 2.308850180822, 2.456525255694, 2.609749687899, ZrO + 3 2.736324926432, 2.815149626996, 2.884125036914, 3.051549931146, ZrO + 4 3.174150016198, 3.300250147205, 3.410399916723, 3.515350271721, ZrO + 5 3.729274673357, 3.822925146978, 3.918574793046, 4.076850195453, ZrO + 6 4.202550334914, 4.482950013017, 4.588674867519, 4.699824851988, ZrO + 7 4.803074897604, 4.904999731278, 5.119175024529, 5.241650124386, ZrO + 8 5.370549994880, 5.627799633246, 5.882474710127, 6.000000000000, ZrO + 9 15*0.0D+00/ ZrO + DATA Q_ZrO/ 070820 + 1 1.22604009D+00, 1.34795383D+00, 1.53690569D+00, 2.12717860D+00, ZrO + 2 2.33841030D+00, 2.52770689D+00, 2.68272045D+00, 2.87007714D+00, ZrO + 3 3.06772635D+00, 3.21579005D+00, 3.35987619D+00, 3.74737338D+00, ZrO + 4 4.04580398D+00, 4.35373246D+00, 4.62103579D+00, 4.87537386D+00, ZrO + 5 5.40850468D+00, 5.65674665D+00, 5.92315388D+00, 6.39034987D+00, ZrO + 6 6.77768738D+00, 7.63054385D+00, 7.91957237D+00, 8.19259620D+00, ZrO + 7 8.41696460D+00, 8.61295775D+00, 8.95917507D+00, 9.12885937D+00, ZrO + 8 9.29349592D+00, 9.59687308D+00, 9.87899171D+00, 1.00053875D+01, ZrO + 9 15*0.0D+00, 7.885 / ZrO + DATA TQ_NbO/ 070820 + 1 1.000000000000, 1.116524811664, 1.295350100229, 1.956624949588, NbO + 2 2.263950113417, 2.443824876086, 2.722174914428, 2.899899623623, NbO + 3 3.084200180300, 3.301599921149, 3.486149894708, 3.636299994888, NbO + 4 3.798174802593, 3.946775056276, 4.090775029021, 4.212774681484, NbO + 5 4.500724887478, 4.664150098845, 4.830124972281, 4.987800133621, NbO + 6 5.130200092495, 5.272799977344, 5.416224756787, 5.660174887688, NbO + 7 5.904474822908, 6.000000000000, 21*0.0D+00/ NbO + DATA Q_NbO/ 070820 + 1 1.81854594D+00, 1.93295230D+00, 2.10945903D+00, 2.76722397D+00, NbO + 2 3.07431224D+00, 3.25660861D+00, 3.56341833D+00, 3.79120886D+00, NbO + 3 4.05924830D+00, 4.41308285D+00, 4.73972127D+00, 5.02288379D+00, NbO + 4 5.35440129D+00, 5.69524699D+00, 6.06319147D+00, 6.39800093D+00, NbO + 5 7.20266672D+00, 7.61608629D+00, 7.97741156D+00, 8.26548398D+00, NbO + 6 8.48748057D+00, 8.68339156D+00, 8.86272996D+00, 9.14471825D+00, NbO + 7 9.41194838D+00, 9.51395035D+00, 21*0.0D+00, 7.476 / NbO + DATA TQ_InO/ 070820 + 1 1.000000000000, 1.118999862801, 1.310899968895, 1.881275162646, InO + 2 2.027875097271, 2.181700021223, 2.318674919861, 2.539150105126, InO + 3 2.686025241491, 2.836774738196, 3.390100340117, 3.627724621950, InO + 4 3.851475120853, 3.963474822344, 4.070074728295, 4.240449888664, InO + 5 4.377749639875, 4.537300343164, 4.686850122042, 5.006274897917, InO + 6 5.315074588878, 5.594075061260, 5.839925120518, 5.937350019404, InO + 7 6.000000000000, 22*0.0D+00/ InO + DATA Q_InO/ 070820 + 1 1.51657272D+00, 1.63340801D+00, 1.82285823D+00, 2.39001497D+00, InO + 2 2.53631193D+00, 2.69045247D+00, 2.83025800D+00, 3.07190404D+00, InO + 3 3.25329239D+00, 3.46073048D+00, 4.38310858D+00, 4.83259042D+00, InO + 4 5.28413793D+00, 5.52678753D+00, 5.76919187D+00, 6.16732533D+00, InO + 5 6.47916014D+00, 6.81354226D+00, 7.09393419D+00, 7.59779046D+00, InO + 6 8.00006714D+00, 8.32330803D+00, 8.59070532D+00, 8.69385203D+00, InO + 7 8.75956438D+00, 22*0.0D+00, 3.536 / InO + DATA TQ_SnO/ 070820 + 1 1.000000000000, 1.140924893645, 1.365224787607, 1.947000223017, SnO + 2 2.119949889450, 2.275374705483, 2.523624847403, 2.675550092205, SnO + 3 2.867575276120, 3.042974664916, 3.296924756699, 3.525424701948, SnO + 4 3.629775072579, 3.733899847429, 3.821850080063, 3.942075045418, SnO + 5 4.027175085253, 4.115824947220, 4.250924852798, 4.320349778475, SnO + 6 4.397475033109, 4.482275041594, 4.569349795558, 4.748425262609, SnO + 7 4.875224966635, 5.030149775230, 5.172274706810, 5.318849885416, SnO + 8 5.590500065716, 5.822975137035, 5.931550047183, 6.000000000000, SnO + 9 15*0.0D+00/ SnO + DATA Q_SnO/ 070820 + 1 1.29962482D+00, 1.43850161D+00, 1.66065522D+00, 2.24016151D+00, SnO + 2 2.41295663D+00, 2.56914445D+00, 2.83020426D+00, 3.00800775D+00, SnO + 3 3.26267213D+00, 3.52599349D+00, 3.95220733D+00, 4.37153161D+00, SnO + 4 4.57284716D+00, 4.78146245D+00, 4.96762957D+00, 5.24941039D+00, SnO + 5 5.47719210D+00, 5.74128591D+00, 6.17457760D+00, 6.39692922D+00, SnO + 6 6.63414212D+00, 6.87765679D+00, 7.10625886D+00, 7.51030402D+00, SnO + 7 7.75099853D+00, 8.00719768D+00, 8.21578360D+00, 8.41237472D+00, SnO + 8 8.74414910D+00, 9.00683297D+00, 9.12514866D+00, 9.19866560D+00, SnO + 9 15*0.0D+00, 5.416 / SnO + DATA TQ_SbO/ 070820 + 1 1.000000000000, 1.056024849923, 1.143374944274, 1.371299919764, SbO + 2 1.961750088945, 2.194399811038, 2.394450335718, 2.673399842886, SbO + 3 2.831575264522, 2.961749750815, 3.070149725981, 3.175975024655, SbO + 4 3.315124609031, 3.491400071414, 3.591324937677, 3.689774637038, SbO + 5 3.903574969549, 3.993775096362, 4.087649654678, 4.223600074823, SbO + 6 4.296124875182, 4.370825051516, 4.460324995180, 4.544424966352, SbO + 7 4.695624825689, 5.004975095016, 5.155224792661, 5.306075126996, SbO + 8 5.586799738107, 5.818349985407, 5.930225262800, 6.000000000000, SbO + 9 15*0.0D+00/ SbO + DATA Q_SbO/ 070820 + 1 1.62006018D+00, 1.67252941D+00, 1.75516730D+00, 1.97443737D+00, SbO + 2 2.55560736D+00, 2.78725380D+00, 2.99051563D+00, 3.30449315D+00, SbO + 3 3.51427715D+00, 3.71114132D+00, 3.89389151D+00, 4.08843055D+00, SbO + 4 4.36450203D+00, 4.73650674D+00, 4.95434724D+00, 5.17377469D+00, SbO + 5 5.68799407D+00, 5.93434965D+00, 6.21198492D+00, 6.63473218D+00, SbO + 6 6.85860712D+00, 7.08101615D+00, 7.33146369D+00, 7.54805091D+00, SbO + 7 7.89046471D+00, 8.43789652D+00, 8.65495213D+00, 8.85402743D+00, SbO + 8 9.19280154D+00, 9.45272629D+00, 9.57415098D+00, 9.64883755D+00, SbO + 9 15*0.0D+00, 4.445 / SbO + DATA TQ_TeO/ 070820 + 1 1.000000000000, 1.110450151481, 1.288349921747, 1.863600004460, TeO + 2 2.001474753319, 2.145800309858, 2.313199888697, 2.485049684436, TeO + 3 2.606974970463, 2.724625287302, 3.057074950915, 3.219325112152, TeO + 4 3.385650110185, 3.537775323636, 3.667049626278, 3.782675237709, TeO + 5 3.909249971656, 4.010700121106, 4.118675093242, 4.263024915017, TeO + 6 4.339925119786, 4.422974754073, 4.555075292901, 4.685975269647, TeO + 7 4.868375168683, 5.056225098373, 5.198725026814, 5.342574740666, TeO + 8 5.607600075460, 5.850300315180, 5.941749950653, 6.000000000000, TeO + 9 15*0.0D+00/ TeO + DATA Q_TeO/ 070820 + 1 1.30014592D+00, 1.40893804D+00, 1.58491918D+00, 2.15744847D+00, TeO + 2 2.29511390D+00, 2.43978233D+00, 2.61204428D+00, 2.80652007D+00, TeO + 3 2.96475176D+00, 3.13675448D+00, 3.70823765D+00, 4.01624810D+00, TeO + 4 4.34305139D+00, 4.64959492D+00, 4.91612798D+00, 5.16155862D+00, TeO + 5 5.44429654D+00, 5.68763275D+00, 5.96480140D+00, 6.35179331D+00, TeO + 6 6.55581439D+00, 6.76762164D+00, 7.07743947D+00, 7.34682698D+00, TeO + 7 7.66375547D+00, 7.93554985D+00, 8.11776741D+00, 8.28928072D+00, TeO + 8 8.58759791D+00, 8.84959402D+00, 8.94642967D+00, 9.00767001D+00, TeO + 9 15*0.0D+00, 3.845 / TeO + DATA TQ_IO/ 070820 + 1 1.000000000000, 1.062875016278, 1.160149845637, 1.437100001014, IO + 2 1.965550153444, 2.127824626307, 2.289300067703, 2.510600142168, IO + 3 2.814724641276, 2.974400255514, 3.115074801571, 3.333375305431, IO + 4 3.490249812887, 3.661725218450, 3.823475053928, 3.928700043019, IO + 5 4.025874815425, 4.176299978844, 4.290924786646, 4.422224698563, IO + 6 4.544575000703, 4.913275249244, 5.073100129949, 5.249600059172, IO + 7 5.529724768748, 5.783525091772, 5.917349561062, 6.000000000000, IO + 8 19*0.0D+00/ IO + DATA Q_IO/ 070820 + 1 1.94207528D+00, 2.00118868D+00, 2.09361067D+00, 2.36143405D+00, IO + 2 2.88277557D+00, 3.04448790D+00, 3.20814461D+00, 3.44878434D+00, IO + 3 3.84713911D+00, 4.10199599D+00, 4.35794899D+00, 4.80550985D+00, IO + 4 5.14986504D+00, 5.53640337D+00, 5.91232953D+00, 6.16646688D+00, IO + 5 6.40750030D+00, 6.78174362D+00, 7.05426019D+00, 7.33995937D+00, IO + 6 7.57614234D+00, 8.14125851D+00, 8.34355007D+00, 8.55227334D+00, IO + 7 8.86518448D+00, 9.13678841D+00, 9.27696363D+00, 9.36274972D+00, IO + 8 19*0.0D+00, 2.436 / IO + DATA TQ_BaO/ 070820 + 1 1.000000000000, 1.134950233312, 1.350049916685, 1.890899884725, BaO + 2 2.054125112524, 2.202875290726, 2.434425285249, 2.586124852295, BaO + 3 2.814874616134, 3.047249700524, 3.242700266415, 3.408075177230, BaO + 4 3.493200200140, 3.569449778786, 3.671699770386, 3.748225291294, BaO + 5 3.813024918065, 3.870850068807, 3.964650086241, 4.040874815926, BaO + 6 4.120675015798, 4.204000092852, 4.303650021283, 4.404399830311, BaO + 7 4.613075107078, 4.767374943997, 4.922899739602, 5.089199982160, BaO + 8 5.244499966417, 5.556575031850, 5.851900063779, 5.941374871477, BaO + 9 6.000000000000, 14*0.0D+00/ BaO + DATA Q_BaO/ 070820 + 1 1.35449403D+00, 1.48771064D+00, 1.70096195D+00, 2.23983938D+00, BaO + 2 2.40295382D+00, 2.55260249D+00, 2.79618146D+00, 2.97298043D+00, BaO + 3 3.27888468D+00, 3.63919274D+00, 3.97438045D+00, 4.27635179D+00, BaO + 4 4.43902499D+00, 4.59240691D+00, 4.82140540D+00, 5.02256502D+00, BaO + 5 5.21850605D+00, 5.41235599D+00, 5.75324519D+00, 6.03951745D+00, BaO + 6 6.33438219D+00, 6.62731649D+00, 6.94976648D+00, 7.24153130D+00, BaO + 7 7.74238236D+00, 8.03975694D+00, 8.29503661D+00, 8.53430693D+00, BaO + 8 8.73681951D+00, 9.10684364D+00, 9.43082403D+00, 9.52594827D+00, BaO + 9 9.58771970D+00, 14*0.0D+00, 5.776 / BaO + DATA TQ_LaO/ 070820 + 1 1.000000000000, 1.196900221673, 1.556324849603, 2.098149989687, LaO + 2 2.228424796292, 2.350725264314, 2.657525259744, 2.881599844319, LaO + 3 3.132274749699, 3.235999867532, 3.334650101436, 3.556200108644, LaO + 4 3.692425116976, 3.831250194112, 4.003574798731, 4.210000041921, LaO + 5 4.322175145457, 4.475400304656, 4.615249827125, 4.765925185033, LaO + 6 4.931650033810, 5.089950147128, 5.232049970031, 5.375074995679, LaO + 7 5.628699827512, 5.857999989548, 5.944624755317, 6.000000000000, LaO + 8 19*0.0D+00/ LaO + DATA Q_LaO/ 070820 + 1 1.60397491D+00, 1.79820314D+00, 2.15502754D+00, 2.69555480D+00, LaO + 2 2.82614469D+00, 2.95040334D+00, 3.29005848D+00, 3.58634465D+00, LaO + 3 3.97308143D+00, 4.14879716D+00, 4.32531880D+00, 4.77171906D+00, LaO + 4 5.09543776D+00, 5.46703839D+00, 5.97210918D+00, 6.61175348D+00, LaO + 5 6.96435574D+00, 7.42987631D+00, 7.81501327D+00, 8.17257951D+00, LaO + 6 8.49862031D+00, 8.75741112D+00, 8.95930940D+00, 9.14391193D+00, LaO + 7 9.44506986D+00, 9.70101599D+00, 9.79505722D+00, 9.85456637D+00, LaO + 8 19*0.0D+00, 8.216 / LaO + DATA TQ_TbO/ 070820 + 1 1.000000000000, 1.132150162992, 1.350699931737, 1.962925108877, TbO + 2 2.116024974963, 2.270475373283, 2.593049858007, 2.721949952390, TbO + 3 2.859049810858, 3.052724825106, 3.292124609370, 3.515400263628, TbO + 4 3.811025242561, 4.084975051258, 4.212749675952, 4.341349925744, TbO + 5 4.555600201533, 4.760275177266, 4.920949910812, 5.072850171506, TbO + 6 5.404099878374, 5.645375387468, 5.826075031483, 5.933800160983, TbO + 7 6.000000000000, 22*0.0D+00/ TbO + DATA Q_TbO/ 070820 + 1 1.30160000D+00, 1.43181548D+00, 1.64821633D+00, 2.25796209D+00, TbO + 2 2.41087243D+00, 2.56585496D+00, 2.90904380D+00, 3.06471024D+00, TbO + 3 3.24696895D+00, 3.53397875D+00, 3.92927013D+00, 4.32721529D+00, TbO + 4 4.88140657D+00, 5.41109710D+00, 5.66106455D+00, 5.91269005D+00, TbO + 5 6.32272115D+00, 6.68723596D+00, 6.94730187D+00, 7.17205216D+00, TbO + 6 7.60512496D+00, 7.88698899D+00, 8.08677222D+00, 8.20271504D+00, TbO + 7 8.27306291D+00, 22*0.0D+00, 7.139 / TbO + DATA TQ_LuO/ 070820 + 1 1.000000000000, 1.107425059416, 1.275200087762, 1.854474990562, LuO + 2 2.203550172218, 2.378649831820, 2.651699980281, 2.834700073917, LuO + 3 3.029424841272, 3.271200261443, 3.474425256861, 3.579200062902, LuO + 4 3.675425114734, 3.814524666673, 3.900924814147, 3.993875079077, LuO + 5 4.087024702870, 4.229024694850, 4.302749833245, 4.378674838146, LuO + 6 4.477749925220, 4.572125137831, 4.746700243620, 5.045874926332, LuO + 7 5.188974762233, 5.341699858211, 5.611124900561, 5.863575006577, LuO + 8 5.946324976147, 6.000000000000, 17*0.0D+00/ LuO + DATA Q_LuO/ 070820 + 1 1.59752120D+00, 1.70331396D+00, 1.86923009D+00, 2.44565699D+00, LuO + 2 2.79449814D+00, 2.97216325D+00, 3.27339953D+00, 3.50829339D+00, LuO + 3 3.79326105D+00, 4.19174028D+00, 4.55682694D+00, 4.75438511D+00, LuO + 4 4.94299572D+00, 5.23722982D+00, 5.44119345D+00, 5.68440515D+00, LuO + 5 5.95163939D+00, 6.38403203D+00, 6.60813228D+00, 6.83143477D+00, LuO + 6 7.10538256D+00, 7.34429661D+00, 7.72712982D+00, 8.23397836D+00, LuO + 7 8.43168951D+00, 8.62438047D+00, 8.93756728D+00, 9.21370588D+00, LuO + 8 9.30192257D+00, 9.35867796D+00, 17*0.0D+00, 6.880 / LuO + DATA TQ_HfO/ 070820 + 1 1.000000000000, 1.143824955553, 1.371799934722, 1.985450141604, HfO + 2 2.175350121121, 2.342624752149, 2.605599675276, 2.761449980689, HfO + 3 2.987800131358, 3.200124826127, 3.384600139262, 3.549650121982, HfO + 4 3.677799817664, 3.811525162388, 3.872975330036, 3.936850126895, HfO + 5 4.027850094284, 4.117425274775, 4.281950161979, 4.443849876051, HfO + 6 4.529199865836, 4.616925182783, 4.711124859459, 4.806874989492, HfO + 7 5.078400187581, 5.226550130125, 5.382874776799, 5.620449989038, HfO + 8 5.871075113234, 5.948800013936, 6.000000000000, 16*0.0D+00/ HfO + DATA Q_HfO/ 070820 + 1 1.26384594D+00, 1.40540283D+00, 1.63102646D+00, 2.24216487D+00, HfO + 2 2.43186279D+00, 2.59977746D+00, 2.87603979D+00, 3.05902642D+00, HfO + 3 3.36421014D+00, 3.69353182D+00, 4.00803076D+00, 4.30841234D+00, HfO + 4 4.55799433D+00, 4.84972800D+00, 5.00127966D+00, 5.17336725D+00, HfO + 5 5.44431537D+00, 5.73577448D+00, 6.30493769D+00, 6.85717575D+00, HfO + 6 7.12732419D+00, 7.38305615D+00, 7.63042527D+00, 7.85311623D+00, HfO + 7 8.35195816D+00, 8.56575829D+00, 8.76615061D+00, 9.04434676D+00, HfO + 8 9.32097003D+00, 9.40464261D+00, 9.45933160D+00, 16*0.0D+00, HfO + 9 8.244 / HfO + DATA TQ_TaO/ 070820 + 1 1.000000000000, 1.062800014861, 1.160724861385, 1.414799946188, TaO + 2 1.708374998990, 2.150999838896, 2.275624759458, 2.402400122827, TaO + 3 2.599375243527, 2.757649715029, 3.132174765997, 3.459400139347, TaO + 4 3.702675304895, 3.789525056993, 3.889825317662, 4.010200205095, TaO + 5 4.144325308333, 4.427674808290, 4.601250180046, 4.788150273476, TaO + 6 4.985124667081, 5.198974984351, 5.409749883318, 5.639525248053, TaO + 7 5.873700203069, 6.000000000000, 21*0.0D+00/ TaO + DATA Q_TaO/ 070820 + 1 1.89756398D+00, 1.95272007D+00, 2.04067420D+00, 2.27715073D+00, TaO + 2 2.55977540D+00, 2.99519858D+00, 3.11900286D+00, 3.24616869D+00, TaO + 3 3.45209206D+00, 3.63404378D+00, 4.16529482D+00, 4.77986290D+00, TaO + 4 5.33600654D+00, 5.56115317D+00, 5.84113545D+00, 6.20286806D+00, TaO + 5 6.62881452D+00, 7.53605766D+00, 8.04112669D+00, 8.50360310D+00, TaO + 6 8.89352503D+00, 9.22638099D+00, 9.49863233D+00, 9.76567253D+00, TaO + 7 1.00235411D+01, 1.01591066D+01, 21*0.0D+00, 8.642 / TaO + DATA TQ_WO/ 070820 + 1 1.000000000000, 1.130825137554, 1.340000164213, 1.987350171967, WO + 2 2.159824888899, 2.341749857247, 2.491925188788, 2.725700248716, WO + 3 2.881699828014, 3.043499775500, 3.346824981165, 3.534549933619, WO + 4 3.648224901676, 3.750974827457, 3.996925296752, 4.114299897378, WO + 5 4.222924929966, 4.390100340460, 4.526724993203, 4.692175055144, WO + 6 4.848550061881, 5.017224956454, 5.367525288744, 5.605549676005, WO + 7 5.807824962897, 5.926949863040, 6.000000000000, 20*0.0D+00/ WO + DATA Q_WO/ 070820 + 1 1.24511493D+00, 1.37374938D+00, 1.58054495D+00, 2.22491927D+00, WO + 2 2.39712262D+00, 2.57927384D+00, 2.73219945D+00, 2.98843946D+00, WO + 3 3.18243095D+00, 3.40778781D+00, 3.89129480D+00, 4.22159117D+00, WO + 4 4.43052319D+00, 4.62528296D+00, 5.12483445D+00, 5.38617760D+00, WO + 5 5.64084951D+00, 6.04404450D+00, 6.36706554D+00, 6.73168242D+00, WO + 6 7.04094292D+00, 7.33597354D+00, 7.84803824D+00, 8.14465862D+00, WO + 7 8.37751969D+00, 8.50914608D+00, 8.58835671D+00, 20*0.0D+00, WO + 8 7.406 / WO + DATA TQ_PtO/ 070820 + 1 1.000000000000, 1.120149885794, 1.312599991451, 1.895974998935, PtO + 2 2.073300091809, 2.243550123807, 2.397550022419, 2.633374894933, PtO + 3 2.797149716392, 2.963999949503, 3.232200000543, 3.437999922602, PtO + 4 3.545874926464, 3.647050092983, 3.858274949914, 3.958700268630, PtO + 5 4.062874950219, 4.202300300192, 4.279024903414, 4.358099961958, PtO + 6 4.446725052741, 4.530699884684, 4.687674982974, 5.016650054670, PtO + 7 5.163450213391, 5.318199990230, 5.592724768892, 5.826625144858, PtO + 8 5.933475093885, 6.000000000000, 17*0.0D+00/ PtO + DATA Q_PtO/ 070820 + 1 1.26924335D+00, 1.38747399D+00, 1.57777526D+00, 2.15836720D+00, PtO + 2 2.33542056D+00, 2.50594762D+00, 2.66292638D+00, 2.92248616D+00, PtO + 3 3.12827057D+00, 3.36451217D+00, 3.79690598D+00, 4.16490045D+00, PtO + 4 4.36872970D+00, 4.56778428D+00, 5.02512362D+00, 5.27387005D+00, PtO + 5 5.55478790D+00, 5.95047369D+00, 6.16687809D+00, 6.38204061D+00, PtO + 6 6.60880559D+00, 6.80668651D+00, 7.12954362D+00, 7.64293619D+00, PtO + 7 7.82844636D+00, 8.01039644D+00, 8.31607621D+00, 8.56710622D+00, PtO + 8 8.67977322D+00, 8.74939262D+00, 17*0.0D+00, 4.004 / PtO + DATA TQ_PbO/ 070820 + 1 1.000000000000, 1.138274831737, 1.359375126565, 1.906274997287, PbO + 2 2.076500131521, 2.230349624067, 2.467224762110, 2.622425399149, PbO + 3 2.856824936176, 3.084400149204, 3.251774706536, 3.425400137124, PbO + 4 3.509750171445, 3.583900231861, 3.682849953114, 3.763575027237, PbO + 5 3.832225402671, 3.892474937577, 3.991150025182, 4.069099852720, PbO + 6 4.147999950325, 4.224275219680, 4.329125068818, 4.425350123990, PbO + 7 4.643650159001, 4.787575367434, 4.946024924244, 5.104224664297, PbO + 8 5.256849813630, 5.555975136271, 5.820149736006, 5.929900278327, PbO + 9 6.000000000000, 14*0.0D+00/ PbO + DATA Q_PbO/ 070820 + 1 1.36219870D+00, 1.49873454D+00, 1.71799321D+00, 2.26297802D+00, PbO + 2 2.43308008D+00, 2.58780193D+00, 2.83703708D+00, 3.01851343D+00, PbO + 3 3.33427730D+00, 3.68982423D+00, 3.97734774D+00, 4.29523083D+00, PbO + 4 4.45827159D+00, 4.60997943D+00, 4.83473768D+00, 5.04768933D+00, PbO + 5 5.25453319D+00, 5.45446405D+00, 5.80727593D+00, 6.09406501D+00, PbO + 6 6.37931672D+00, 6.64284993D+00, 6.97821332D+00, 7.25581840D+00, PbO + 7 7.78485615D+00, 8.07027998D+00, 8.34148758D+00, 8.57969312D+00, PbO + 8 8.78789197D+00, 9.15628699D+00, 9.45462661D+00, 9.57385080D+00, PbO + 9 9.64893222D+00, 14*0.0D+00, 3.826 / PbO + DATA TQ_BiO/ 070820 + 1 1.000000000000, 1.118849860030, 1.307624901088, 1.877000035506, BiO + 2 2.045924922578, 2.203150242445, 2.453050237363, 2.605199589404, BiO + 3 2.778275013013, 2.952575338811, 3.145725345180, 3.331900318069, BiO + 4 3.574074958835, 3.745499985786, 3.877399590702, 3.994774923513, BiO + 5 4.163200260494, 4.300025206030, 4.387349829365, 4.474150191862, BiO + 6 4.639575248903, 4.804775263918, 4.957750430783, 5.115024777063, BiO + 7 5.271750151709, 5.566449891760, 5.803224924588, 5.924775137566, BiO + 8 6.000000000000, 18*0.0D+00/ BiO + DATA Q_BiO/ 070820 + 1 1.98870279D+00, 2.10158227D+00, 2.28365833D+00, 2.84408386D+00, BiO + 2 3.01204685D+00, 3.16951614D+00, 3.43189426D+00, 3.61001993D+00, BiO + 3 3.83828339D+00, 4.09743213D+00, 4.41567718D+00, 4.75055747D+00, BiO + 4 5.24060168D+00, 5.64550824D+00, 5.99765642D+00, 6.33737423D+00, BiO + 5 6.84350731D+00, 7.23963506D+00, 7.47393927D+00, 7.68887645D+00, BiO + 6 8.04756867D+00, 8.34725527D+00, 8.58593667D+00, 8.80491104D+00, BiO + 7 9.00543521D+00, 9.35282216D+00, 9.61433212D+00, 9.74460092D+00, BiO + 8 9.82420330D+00, 18*0.0D+00, 3.446 / BiO + DATA TQ_ThO/ 070820 + 1 1.000000000000, 1.198300098677, 1.529675222639, 1.910549850816, ThO + 2 2.162250340757, 2.275974835023, 2.384350086948, 2.642174985273, ThO + 3 2.815474695924, 2.996675250340, 3.101200172591, 3.210075010453, ThO + 4 3.370500000753, 3.496000101496, 3.592349765896, 3.687749963393, ThO + 5 3.779174883135, 3.893475140528, 3.990874965790, 4.087949719828, ThO + 6 4.214450052092, 4.313174880618, 4.544750040778, 4.637574830065, ThO + 7 4.737200129720, 4.837349637470, 4.934975426899, 5.162750328970, ThO + 8 5.369924884736, 5.590500065716, 5.861750030580, 5.944699742834, ThO + 9 6.000000000000, 14*0.0D+00/ ThO + DATA Q_ThO/ 070820 + 1 1.32781665D+00, 1.52358111D+00, 1.85263305D+00, 2.23236209D+00, ThO + 2 2.48381717D+00, 2.59790216D+00, 2.70796232D+00, 2.98780240D+00, ThO + 3 3.20342672D+00, 3.45966438D+00, 3.62265522D+00, 3.80622210D+00, ThO + 4 4.11133606D+00, 4.39110252D+00, 4.63950157D+00, 4.91912704D+00, ThO + 5 5.21663519D+00, 5.61587120D+00, 5.96503239D+00, 6.31092485D+00, ThO + 6 6.75190293D+00, 7.08696067D+00, 7.82140718D+00, 8.08227829D+00, ThO + 7 8.33494033D+00, 8.56026916D+00, 8.75445795D+00, 9.13020903D+00, ThO + 8 9.41087587D+00, 9.67758067D+00, 9.98348754D+00, 1.00740134D+01, ThO + 9 1.01337572D+01, 14*0.0D+00, 9.035 / ThO + DATA TQ_BOp/ 070820 + 1 1.000000000000, 1.077374858006, 1.197400236187, 1.528625191098, BO+ + 2 1.857500067115, 2.219225087630, 2.397774984217, 2.575224869453, BO+ + 3 2.722724904880, 2.946149944975, 3.091024980435, 3.239524855700, BO+ + 4 3.550800064711, 3.736174899496, 3.884850207378, 4.043699788452, BO+ + 5 4.231124776401, 4.348149990520, 4.466424925122, 4.587549633296, BO+ + 6 4.767574938852, 4.877049651766, 4.996250143683, 5.143175082279, BO+ + 7 5.329999924687, 5.495549989053, 5.688374855918, 5.837824688204, BO+ + 8 5.938774783726, 6.000000000000, 17*0.0D+00/ BO+ + DATA Q_BOp/ 070820 + 1 6.29037967D-01, 7.00260959D-01, 8.12698977D-01, 1.13128739D+00, BO+ + 2 1.45436308D+00, 1.81330026D+00, 1.99122355D+00, 2.16879752D+00, BO+ + 3 2.31910397D+00, 2.56369458D+00, 2.74226677D+00, 2.94575483D+00, BO+ + 4 3.43576441D+00, 3.76029340D+00, 4.03506300D+00, 4.34496196D+00, BO+ + 5 4.73835391D+00, 5.00034205D+00, 5.27606682D+00, 5.56486234D+00, BO+ + 6 5.98641460D+00, 6.22555714D+00, 6.46369254D+00, 6.72352764D+00, BO+ + 7 7.00875568D+00, 7.23258950D+00, 7.47282074D+00, 7.64922118D+00, BO+ + 8 7.76478387D+00, 7.83368029D+00, 17*0.0D+00, 3.326 / BO+ + DATA TQ_SiOp/ 070820 + 1 1.000000000000, 1.065125059556, 1.166699996263, 1.438200022114, SiO+ + 2 1.802424786448, 2.181375075776, 2.387349831407, 2.588624856930, SiO+ + 3 2.727924887875, 2.917799611134, 3.044299944008, 3.183125016998, SiO+ + 4 3.367300244413, 3.602499973975, 3.819499768213, 4.057399896794, SiO+ + 5 4.266050170753, 4.381599853916, 4.498675229680, 4.743600114176, SiO+ + 6 4.843274899564, 4.950049819835, 5.119449979860, 5.307699923846, SiO+ + 7 5.487525191405, 5.639800309074, 5.819524786087, 5.928049888218, SiO+ + 8 6.000000000000, 18*0.0D+00/ SiO+ + DATA Q_SiOp/ 070820 + 1 1.30205325D+00, 1.36508481D+00, 1.46396564D+00, 1.73073203D+00, SiO+ + 2 2.09190741D+00, 2.46960949D+00, 2.67535370D+00, 2.87716710D+00, SiO+ + 3 3.01954646D+00, 3.22606743D+00, 3.37788456D+00, 3.56135924D+00, SiO+ + 4 3.83275067D+00, 4.21978196D+00, 4.60763663D+00, 5.05765284D+00, SiO+ + 5 5.47103670D+00, 5.70891346D+00, 5.95673059D+00, 6.47575433D+00, SiO+ + 6 6.67370847D+00, 6.87060603D+00, 7.14888752D+00, 7.41767508D+00, SiO+ + 7 7.64883261D+00, 7.83285760D+00, 8.04094282D+00, 8.16289878D+00, SiO+ + 8 8.24246064D+00, 18*0.0D+00, 4.896 / SiO+ + DATA TQ_POp/ 070820 + 1 1.000000000000, 1.080574935843, 1.204974937610, 1.566675082532, PO+ + 2 2.131549844548, 2.303950084310, 2.478174847417, 2.618850068767, PO+ + 3 2.837074690207, 2.978474800448, 3.129850087855, 3.449349904062, PO+ + 4 3.748625222762, 4.002749624233, 4.247950367312, 4.343199894164, PO+ + 5 4.444299800853, 4.581450231086, 4.729749569448, 4.842924825564, PO+ + 6 4.955199983818, 5.136824916334, 5.401224879315, 5.627374589890, PO+ + 7 5.817775082947, 5.930750177367, 6.000000000000, 20*0.0D+00/ PO+ + DATA Q_POp/ 070820 + 1 1.30192287D+00, 1.37994885D+00, 1.50123888D+00, 1.85765020D+00, PO+ + 2 2.41957020D+00, 2.59162855D+00, 2.76613646D+00, 2.90961753D+00, PO+ + 3 3.14829814D+00, 3.32185916D+00, 3.52838880D+00, 4.03092214D+00, PO+ + 4 4.56343490D+00, 5.04695844D+00, 5.54171128D+00, 5.74605583D+00, PO+ + 5 5.97127629D+00, 6.28358015D+00, 6.61301151D+00, 6.84838164D+00, PO+ + 6 7.06438580D+00, 7.37719884D+00, 7.76629792D+00, 8.05591755D+00, PO+ + 7 8.28006568D+00, 8.40724376D+00, 8.48357313D+00, 20*0.0D+00, PO+ + 8 8.226 / PO+ + DATA TQ_SOp/ 070820 + 1 1.000000000000, 1.039774948346, 1.101674954697, 1.264499866278, SO+ + 2 1.709725041036, 1.911924899912, 2.068200001817, 2.203200233667, SO+ + 3 2.334425128950, 2.465350083573, 2.623050323832, 2.893350113856, SO+ + 4 3.144275308246, 3.430075281073, 3.632524706784, 3.732400068622, SO+ + 5 3.830400012292, 3.940074618598, 4.055500222476, 4.128574818375, SO+ + 6 4.197850174686, 4.383399889385, 4.469925264406, 4.564199725776, SO+ + 7 4.749200134504, 4.932599906571, 5.117675268175, 5.372050329707, SO+ + 8 5.606899964232, 5.802149827819, 5.925175156077, 6.000000000000, SO+ + 9 15*0.0D+00/ SO+ + DATA Q_SOp/ 070820 + 1 1.34599269D+00, 1.38065812D+00, 1.43546162D+00, 1.58373266D+00, SO+ + 2 2.00831493D+00, 2.20724030D+00, 2.36681046D+00, 2.51368648D+00, SO+ + 3 2.66706627D+00, 2.82938319D+00, 3.03339925D+00, 3.40430430D+00, SO+ + 4 3.78555881D+00, 4.26743916D+00, 4.63307255D+00, 4.81993104D+00, SO+ + 5 5.00949910D+00, 5.23489608D+00, 5.49713595D+00, 5.67972839D+00, SO+ + 6 5.86414183D+00, 6.39065871D+00, 6.63854574D+00, 6.90132288D+00, SO+ + 7 7.37892123D+00, 7.79174310D+00, 8.14867562D+00, 8.56029460D+00, SO+ + 8 8.88303110D+00, 9.12411784D+00, 9.26737635D+00, 9.35204846D+00, SO+ + 9 15*0.0D+00, 5.380 / SO+ + DATA TQ_AsOp/ 070820 + 1 1.000000000000, 1.126950041847, 1.328399891846, 1.953599879555, AsO+ + 2 2.151374920147, 2.349350245552, 2.501249786868, 2.745750049021, AsO+ + 3 2.900874801924, 3.069249822173, 3.330850095192, 3.632824767978, AsO+ + 4 3.751474745547, 3.863575020016, 3.964875136775, 4.069049860507, AsO+ + 5 4.164375066470, 4.264275183236, 4.401349910184, 4.473375030250, AsO+ + 6 4.551624923128, 4.691274863546, 4.827950256885, 5.125749863762, AsO+ + 7 5.260825100364, 5.400049628113, 5.608199974227, 5.869824923707, AsO+ + 8 6.000000000000, 18*0.0D+00/ AsO+ + DATA Q_AsOp/ 070820 + 1 1.13821886D+00, 1.26242319D+00, 1.46087939D+00, 2.08226677D+00, AsO+ + 2 2.27965506D+00, 2.47783076D+00, 2.63250344D+00, 2.90146121D+00, AsO+ + 3 3.09606827D+00, 3.33339601D+00, 3.75251280D+00, 4.29612281D+00, AsO+ + 4 4.52368132D+00, 4.74599324D+00, 4.95534786D+00, 5.18503370D+00, AsO+ + 5 5.41521331D+00, 5.68010921D+00, 6.06771313D+00, 6.27025431D+00, AsO+ + 6 6.48111567D+00, 6.82156850D+00, 7.10526857D+00, 7.58460424D+00, AsO+ + 7 7.76126066D+00, 7.92919801D+00, 8.16542405D+00, 8.44936890D+00, AsO+ + 8 8.58736630D+00, 18*0.0D+00, 5.077 / AsO+ + DATA TQ_TaOp/ 070820 + 1 1.000000000000, 1.122649959795, 1.313825030384, 1.977224940787, TaO+ + 2 2.309475315493, 2.505550012542, 2.735224686485, 2.899124757858, TaO+ + 3 3.065999800310, 3.304300157911, 3.430850155655, 3.557024968932, TaO+ + 4 3.697550240613, 3.829275045953, 4.035474958340, 4.182249926984, TaO+ + 5 4.308750143024, 4.387824876318, 4.457925397355, 4.629024921579, TaO+ + 6 4.748800200623, 4.869400001984, 5.025999833380, 5.180775182994, TaO+ + 7 5.313499825833, 5.447050139902, 5.674875165647, 5.888950127989, TaO+ + 8 6.000000000000, 18*0.0D+00/ TaO+ + DATA Q_TaOp/ 070820 + 1 1.23575591D+00, 1.35629021D+00, 1.54516244D+00, 2.20536375D+00, TaO+ + 2 2.53750377D+00, 2.73727780D+00, 2.99145455D+00, 3.19832476D+00, TaO+ + 3 3.43526161D+00, 3.81625420D+00, 4.03556210D+00, 4.26401192D+00, TaO+ + 4 4.52999536D+00, 4.79318056D+00, 5.24167453D+00, 5.59122590D+00, TaO+ + 5 5.91155534D+00, 6.11871949D+00, 6.30425146D+00, 6.74484486D+00, TaO+ + 6 7.02478243D+00, 7.27368618D+00, 7.54890429D+00, 7.77855520D+00, TaO+ + 7 7.95269497D+00, 8.11473413D+00, 8.37447933D+00, 8.60834136D+00, TaO+ + 8 8.72715684D+00, 18*0.0D+00, 7.834 / TaO+ + DATA TQ_FeOm/ 070820 + 1 1.000000000000, 1.127025043089, 1.333550012139, 1.934674941112, FeO- + 2 2.078600160245, 2.225425317425, 2.547624697001, 2.675875038334, FeO- + 3 2.812575001645, 3.008099818018, 3.242575287852, 3.463749885554, FeO- + 4 3.758774972104, 4.043099657429, 4.162075285949, 4.284249974906, FeO- + 5 4.508524920494, 4.724650315817, 4.884350078180, 5.025049636181, FeO- + 6 5.426924853404, 5.657500263072, 5.821074924064, 5.932424904794, FeO- + 7 6.000000000000, 22*0.0D+00/ FeO- + DATA Q_FeOm/ 070820 + 1 1.23467904D+00, 1.35951494D+00, 1.56360410D+00, 2.16173650D+00, FeO- + 2 2.30543791D+00, 2.45276712D+00, 2.79572039D+00, 2.95070869D+00, FeO- + 3 3.13249902D+00, 3.42245906D+00, 3.80959747D+00, 4.20342003D+00, FeO- + 4 4.75607017D+00, 5.30578611D+00, 5.53855089D+00, 5.77767412D+00, FeO- + 5 6.20728042D+00, 6.59115783D+00, 6.84806779D+00, 7.05568090D+00, FeO- + 6 7.57372455D+00, 7.83802235D+00, 8.01702682D+00, 8.13607994D+00, FeO- + 7 8.20747094D+00, 22*0.0D+00, 4.039 / FeO- + DATA TQ_LiF/ 070820 + 1 1.000000000000, 1.061049976281, 1.156175009025, 1.410874868728, LiF + 2 1.722899860933, 2.061325194915, 2.208425312066, 2.348625085395, LiF + 3 2.690299648411, 2.861750015726, 3.021625196109, 3.185250389619, LiF + 4 3.358024999702, 3.520150432115, 3.692850072938, 3.770925301238, LiF + 5 3.849350234049, 3.953775128815, 4.065249622199, 4.178675025452, LiF + 6 4.286400139518, 4.436300206538, 4.615249827125, 4.853049868189, LiF + 7 4.946049929511, 5.039100121989, 5.217674774343, 5.276074860544, LiF + 8 5.333750244446, 5.518100062107, 5.594350120816, 5.678149906023, LiF + 9 5.783050169451, 5.877974688651, 5.952650309830, 5.981499863086, LiF + A 6.000000000000, 10*0.0D+00/ LiF + DATA Q_LiF/ 070820 + 1 7.44524637D-01, 8.01886979D-01, 8.92219968D-01, 1.13829124D+00, LiF + 2 1.44487047D+00, 1.78069833D+00, 1.92743627D+00, 2.06862745D+00, LiF + 3 2.44243643D+00, 2.66427914D+00, 2.89748433D+00, 3.16141144D+00, LiF + 4 3.46580915D+00, 3.77563979D+00, 4.13757929D+00, 4.31442061D+00, LiF + 5 4.49922109D+00, 4.74990389D+00, 5.01099650D+00, 5.25789649D+00, LiF + 6 5.46960548D+00, 5.72761723D+00, 5.99074274D+00, 6.29360861D+00, LiF + 7 6.40465403D+00, 6.51663998D+00, 6.76803349D+00, 6.87243476D+00, LiF + 8 6.98883819D+00, 7.41962788D+00, 7.60321534D+00, 7.79724435D+00, LiF + 9 8.02347384D+00, 8.21097711D+00, 8.34758344D+00, 8.39798535D+00, LiF + A 8.42965088D+00, 10*0.0D+00, 5.936 / LiF + DATA TQ_BeF/ 070820 + 1 1.000000000000, 1.070675198971, 1.180024836368, 1.483100100255, BeF + 2 2.053549990088, 2.237800131862, 2.408975020582, 2.563524835242, BeF + 3 2.797924752694, 2.958700256719, 3.119075026216, 3.364549828708, BeF + 4 3.584350155138, 3.683850176838, 3.779849767898, 3.965575060716, BeF + 5 4.063299873955, 4.163425223341, 4.310500322041, 4.387674843119, BeF + 6 4.471325051163, 4.626349770918, 4.782025155272, 5.042724603537, BeF + 7 5.182399907709, 5.329899941479, 5.518750196675, 5.738749981340, BeF + 8 5.896825155262, 6.000000000000, 17*0.0D+00/ BeF + DATA Q_BeF/ 070820 + 1 1.00382136D+00, 1.06980475D+00, 1.17326382D+00, 1.46606754D+00, BeF + 2 2.02927373D+00, 2.21273339D+00, 2.38394777D+00, 2.54146698D+00, BeF + 3 2.79980698D+00, 3.00215549D+00, 3.22932924D+00, 3.62415382D+00, BeF + 4 4.01947278D+00, 4.21040366D+00, 4.40260007D+00, 4.80725416D+00, BeF + 5 5.04566961D+00, 5.30961595D+00, 5.71685058D+00, 5.92856623D+00, BeF + 6 6.14917484D+00, 6.52234559D+00, 6.84624223D+00, 7.29462910D+00, BeF + 7 7.50067811D+00, 7.70079576D+00, 7.93793290D+00, 8.19516213D+00, BeF + 8 8.37118522D+00, 8.48319342D+00, 17*0.0D+00, 5.889 / BeF + DATA TQ_BF/ 070820 + 1 1.000000000000, 1.049875173386, 1.128075067231, 1.326124845210, BF + 2 1.644799983011, 1.977649948909, 2.215800018977, 2.436825093627, BF + 3 2.576750194927, 2.768100050127, 2.931450064444, 3.058300059015, BF + 4 3.180175260307, 3.409499920036, 3.571525017332, 3.734024825780, BF + 5 3.843875024269, 3.958275341172, 4.018350122445, 4.079799968199, BF + 6 4.150649760018, 4.214450052092, 4.383674946326, 4.461349821919, BF + 7 4.538900160257, 4.645250401842, 4.744524958365, 4.939699622977, BF + 8 5.096025097068, 5.288000301651, 5.447225179870, 5.622275376470, BF + 9 5.812749955138, 5.924475074362, 5.970575168592, 6.000000000000, BF + A 11*0.0D+00/ BF + DATA Q_BF/ 070820 + 1 6.95485243D-01, 7.41906345D-01, 8.15440380D-01, 1.00486637D+00, BF + 2 1.31584527D+00, 1.64498127D+00, 1.88187764D+00, 2.10267021D+00, BF + 3 2.24447967D+00, 2.44888021D+00, 2.64300887D+00, 2.81091610D+00, BF + 4 2.98740266D+00, 3.35747767D+00, 3.64547291D+00, 3.95562559D+00, BF + 5 4.18249746D+00, 4.44649454D+00, 4.60238956D+00, 4.77709038D+00, BF + 6 4.99835897D+00, 5.21393583D+00, 5.82789379D+00, 6.11155638D+00, BF + 7 6.38635578D+00, 6.74244374D+00, 7.04894968D+00, 7.57389862D+00, BF + 8 7.92420137D+00, 8.28476450D+00, 8.54072101D+00, 8.79092485D+00, BF + 9 9.03754308D+00, 9.17328432D+00, 9.22778413D+00, 9.26216425D+00, BF + A 11*0.0D+00, 7.535 / BF + DATA TQ_NaF/ 070820 + 1 1.000000000000, 1.113250072460, 1.300425103582, 1.809674938805, NaF + 2 1.952299845213, 2.099175211839, 2.392824996555, 2.513324979537, NaF + 3 2.644225301675, 2.822925143053, 3.170649969216, 3.353874727048, NaF + 4 3.545724950693, 3.688724806259, 3.823575037010, 3.924225025104, NaF + 5 4.026775002229, 4.162425360177, 4.287075282225, 4.404674781822, NaF + 6 4.762174853140, 4.959425144881, 5.157175191299, 5.645750323601, NaF + 7 5.858999819400, 6.000000000000, 21*0.0D+00/ NaF + DATA Q_NaF/ 070820 + 1 1.21300030D+00, 1.32417567D+00, 1.50892805D+00, 2.01521303D+00, NaF + 2 2.15762538D+00, 2.30528859D+00, 2.61874386D+00, 2.76371920D+00, NaF + 3 2.93664992D+00, 3.19984740D+00, 3.79087602D+00, 4.13656564D+00, NaF + 4 4.52202669D+00, 4.82710599D+00, 5.12981901D+00, 5.36198138D+00, NaF + 5 5.59662123D+00, 5.88977190D+00, 6.13148161D+00, 6.33269891D+00, NaF + 6 6.82067264D+00, 7.04672782D+00, 7.26265937D+00, 7.77795148D+00, NaF + 7 7.99767592D+00, 8.14173006D+00, 21*0.0D+00, 4.895 / NaF + DATA TQ_MgF/ 070820 + 1 1.000000000000, 1.127500050957, 1.328474893865, 1.878125069292, MgF + 2 2.055500218486, 2.212224652508, 2.465500057856, 2.616800146393, MgF + 3 2.810575322916, 2.984924666819, 3.201925228143, 3.402350133060, MgF + 4 3.570674832958, 3.730524669818, 3.819524764051, 3.905949938885, MgF + 5 4.101125202362, 4.310900256514, 4.607425075562, 4.718724983261, MgF + 6 4.835949880482, 4.990799941307, 5.157075170856, 5.399949625786, MgF + 7 5.639325203675, 5.809525331509, 5.928399962022, 6.000000000000, MgF + 8 19*0.0D+00/ MgF + DATA Q_MgF/ 070820 + 1 1.44047491D+00, 1.56523227D+00, 1.76324374D+00, 2.30939384D+00, MgF + 2 2.48644399D+00, 2.64383742D+00, 2.91030588D+00, 3.08786042D+00, MgF + 3 3.34601003D+00, 3.60943150D+00, 3.97401437D+00, 4.34127064D+00, MgF + 4 4.67111095D+00, 5.00734777D+00, 5.20775804D+00, 5.41267103D+00, MgF + 5 5.90681607D+00, 6.46473743D+00, 7.24387809D+00, 7.50874904D+00, MgF + 6 7.76287782D+00, 8.05986980D+00, 8.33682959D+00, 8.68479250D+00, MgF + 7 8.98562402D+00, 9.18376949D+00, 9.31688522D+00, 9.39544682D+00, MgF + 8 19*0.0D+00, 4.747 / MgF + DATA TQ_AlF/ 070820 + 1 1.000000000000, 1.134925232663, 1.347549860331, 1.940300049852, AlF + 2 2.117650265598, 2.274099771065, 2.516400110785, 2.678124903814, AlF + 3 2.923424855920, 3.163300239341, 3.376649731535, 3.590700042421, AlF + 4 3.677624779515, 3.762799861754, 3.890000356544, 4.005175071796, AlF + 5 4.109549729909, 4.207350427725, 4.361700013067, 4.438699801228, AlF + 6 4.518450129575, 4.610224711191, 4.696575023144, 4.863000116133, AlF + 7 5.099500265135, 5.236825042908, 5.381524862201, 5.577375318740, AlF + 8 5.780499822061, 5.911400149257, 6.000000000000, 16*0.0D+00/ AlF + DATA Q_AlF/ 070820 + 1 1.11316294D+00, 1.24502229D+00, 1.45440428D+00, 2.04345392D+00, AlF + 2 2.22052759D+00, 2.37777595D+00, 2.63292914D+00, 2.82315613D+00, AlF + 3 3.15801928D+00, 3.53988684D+00, 3.91708345D+00, 4.32515216D+00, AlF + 4 4.49978978D+00, 4.67820379D+00, 4.96720397D+00, 5.26578770D+00, AlF + 5 5.57373390D+00, 5.89094068D+00, 6.42056871D+00, 6.68348951D+00, AlF + 6 6.94625197D+00, 7.23068848D+00, 7.47742432D+00, 7.89342638D+00, AlF + 7 8.36727965D+00, 8.59561517D+00, 8.81072843D+00, 9.07285340D+00, AlF + 8 9.32099721D+00, 9.47213951D+00, 9.57154246D+00, 16*0.0D+00, AlF + 9 6.941 / AlF + DATA TQ_SiF/ 070820 + 1 1.000000000000, 1.057374893073, 1.146650022172, 1.384925219463, SiF + 2 1.648825061560, 1.943475139267, 2.125274948698, 2.292724586969, SiF + 3 2.545449990269, 2.692500116798, 2.856824936176, 3.020050444449, SiF + 4 3.248200311321, 3.519250296833, 3.633599926062, 3.746900286592, SiF + 5 3.968599957944, 4.067875043486, 4.171599811085, 4.304775256330, SiF + 6 4.380600021566, 4.464925149250, 4.628824878420, 4.796199879052, SiF + 7 5.043524768389, 5.186725134115, 5.333675256387, 5.537600360516, SiF + 8 5.750499904686, 5.901024851875, 6.000000000000, 16*0.0D+00/ SiF + DATA Q_SiF/ 070820 + 1 1.72934522D+00, 1.78086806D+00, 1.86242235D+00, 2.08635367D+00, SiF + 2 2.34129955D+00, 2.63071952D+00, 2.81077918D+00, 2.97802465D+00, SiF + 3 3.24290915D+00, 3.41462458D+00, 3.62978460D+00, 3.86956211D+00, SiF + 4 4.24414331D+00, 4.73760273D+00, 4.95943474D+00, 5.18806512D+00, SiF + 5 5.67617824D+00, 5.92240534D+00, 6.20018678D+00, 6.57490068D+00, SiF + 6 6.78787033D+00, 7.01736516D+00, 7.42735427D+00, 7.78947445D+00, SiF + 7 8.23397280D+00, 8.45488567D+00, 8.66197261D+00, 8.92520996D+00, SiF + 8 9.17882196D+00, 9.34898726D+00, 9.45783460D+00, 16*0.0D+00, SiF + 9 5.924 / SiF + DATA TQ_PF/ 070820 + 1 1.000000000000, 1.128725085628, 1.340800175673, 1.936374986194, PF + 2 2.114274880997, 2.279574815438, 2.544474952420, 2.696850094284, PF + 3 2.869824920612, 3.035900031060, 3.254675034949, 3.508374886750, PF + 4 3.730199600692, 3.902550137140, 4.008149836576, 4.114449871866, PF + 5 4.267499938683, 4.343975056681, 4.427424782932, 4.585824886772, PF + 6 4.748825196491, 5.038450230443, 5.181600043234, 5.336174850807, PF + 7 5.604549632015, 5.850750244473, 5.941349866199, 6.000000000000, PF + 8 19*0.0D+00/ PF + DATA Q_PF/ 070820 + 1 1.57928501D+00, 1.70497972D+00, 1.91366658D+00, 2.50523268D+00, PF + 2 2.68271590D+00, 2.84846732D+00, 3.12658178D+00, 3.30536564D+00, PF + 3 3.53386010D+00, 3.78024369D+00, 4.14159528D+00, 4.61140504D+00, PF + 4 5.07450330D+00, 5.47619439D+00, 5.74764780D+00, 6.04273923D+00, PF + 5 6.48932284D+00, 6.70990554D+00, 6.94087508D+00, 7.33995127D+00, PF + 6 7.69323756D+00, 8.20100872D+00, 8.41055419D+00, 8.61638217D+00, PF + 7 8.94087739D+00, 9.21641946D+00, 9.31444462D+00, 9.37717829D+00, PF + 8 19*0.0D+00, 4.548 / PF + DATA TQ_SF/ 070820 + 1 1.000000000000, 1.035649844313, 1.091275195274, 1.236525155432, SF + 2 1.635375179340, 1.813000015590, 1.973374877060, 2.103474799297, SF + 3 2.348224997033, 2.568100014079, 2.725625260937, 2.875924848535, SF + 4 3.278250028393, 3.557349913894, 3.797024741321, 3.911150097042, SF + 5 4.028474989950, 4.346525018776, 4.473950150156, 4.608374941786, SF + 6 4.805950148794, 5.025399708833, 5.327325307197, 5.587774681100, SF + 7 5.800150167601, 5.923999974290, 6.000000000000, 20*0.0D+00/ SF + DATA Q_SF/ 070820 + 1 1.74701953D+00, 1.77910566D+00, 1.82971361D+00, 1.96449044D+00, SF + 2 2.34746165D+00, 2.52256888D+00, 2.68658763D+00, 2.82841722D+00, SF + 3 3.12503626D+00, 3.42696373D+00, 3.66584857D+00, 3.91113898D+00, SF + 4 4.63213371D+00, 5.16810804D+00, 5.64521682D+00, 5.87892996D+00, SF + 5 6.12418072D+00, 6.78919709D+00, 7.03751767D+00, 7.28016256D+00, SF + 6 7.60005812D+00, 7.91182320D+00, 8.28861129D+00, 8.58396422D+00, SF + 7 8.81304507D+00, 8.94351479D+00, 9.02274517D+00, 20*0.0D+00, SF + 8 3.508 / SF + DATA TQ_KF/ 070820 + 1 1.000000000000, 1.102999983412, 1.274050066124, 1.740199785130, KF + 2 1.864749825467, 1.993549858984, 2.308225046151, 2.437874918991, KF + 3 2.571425005820, 3.105399620647, 3.324249925065, 3.510550133593, KF + 4 3.640200296030, 3.756499870225, 3.941975024077, 4.077025233550, KF + 5 4.226575113512, 4.360199695016, 4.720000259172, 4.927349790917, KF + 6 5.131374881869, 5.623025334405, 5.849625286874, 6.000000000000, KF + 7 23*0.0D+00/ KF + DATA Q_KF/ 070820 + 1 1.40261504D+00, 1.50439617D+00, 1.67397545D+00, 2.13823296D+00, KF + 2 2.26268895D+00, 2.39218127D+00, 2.72858435D+00, 2.88635177D+00, KF + 3 3.06549015D+00, 3.94097283D+00, 4.35791255D+00, 4.73878776D+00, KF + 4 5.02343178D+00, 5.29455456D+00, 5.74061823D+00, 6.04918826D+00, KF + 5 6.35302396D+00, 6.58662040D+00, 7.07927299D+00, 7.31530844D+00, KF + 6 7.53621567D+00, 8.05173772D+00, 8.28439501D+00, 8.43757614D+00, KF + 7 23*0.0D+00, 5.017 / KF + DATA TQ_CaF/ 070820 + 1 1.000000000000, 1.128325074307, 1.331674968270, 1.854925002366, CaF + 2 2.008474908449, 2.150074638476, 2.367925224289, 2.512749859787, CaF + 3 2.722274897556, 2.917549558346, 3.153025072541, 3.403250038091, CaF + 4 3.508749964394, 3.608499908773, 3.821299962602, 3.914275087277, CaF + 5 4.008299869180, 4.164974967394, 4.243300191596, 4.328300204712, CaF + 6 4.414275088265, 4.503049701452, 4.680150280765, 4.816299871436, CaF + 7 4.979124687574, 5.127774627470, 5.282225197096, 5.571875087021, CaF + 8 5.822875153191, 5.931125116343, 6.000000000000, 16*0.0D+00/ CaF + DATA Q_CaF/ 070820 + 1 1.62221045D+00, 1.74874185D+00, 1.95015289D+00, 2.47123325D+00, CaF + 2 2.62468951D+00, 2.76730909D+00, 2.99671113D+00, 3.16482687D+00, CaF + 3 3.44151112D+00, 3.73711872D+00, 4.13552672D+00, 4.59886740D+00, CaF + 4 4.80559929D+00, 5.00928757D+00, 5.49480027D+00, 5.74207399D+00, CaF + 5 6.01593493D+00, 6.50126428D+00, 6.74190645D+00, 6.99202242D+00, CaF + 6 7.22886572D+00, 7.45431026D+00, 7.84731436D+00, 8.10507428D+00, CaF + 7 8.37468854D+00, 8.59364377D+00, 8.80132143D+00, 9.15425055D+00, CaF + 8 9.43586869D+00, 9.55294380D+00, 9.62642738D+00, 16*0.0D+00, CaF + 9 5.434 / CaF + DATA TQ_ScF/ 070820 + 1 1.000000000000, 1.114774813261, 1.295025096278, 1.784949834878, ScF + 2 2.000799866207, 2.189049737634, 2.622575402900, 2.823949979417, ScF + 3 3.050150156462, 3.230224579660, 3.404449834514, 3.519450339475, ScF + 4 3.628274742851, 3.767649948972, 3.871000099838, 3.966749847921, ScF + 5 4.118400139322, 4.192475096201, 4.269625372591, 4.374999986658, ScF + 6 4.475550280484, 4.673399857848, 4.956700303147, 5.118775089501, ScF + 7 5.278574975734, 5.576000030988, 5.852175020569, 5.941324860921, ScF + 8 6.000000000000, 18*0.0D+00/ ScF + DATA Q_ScF/ 070820 + 1 1.25509257D+00, 1.36795665D+00, 1.54606331D+00, 2.03317301D+00, ScF + 2 2.24850844D+00, 2.43695614D+00, 2.90729326D+00, 3.17342615D+00, ScF + 3 3.51793836D+00, 3.82209013D+00, 4.13917334D+00, 4.36534188D+00, ScF + 4 4.60023597D+00, 4.94507441D+00, 5.23842974D+00, 5.53579326D+00, ScF + 5 6.03226397D+00, 6.27284478D+00, 6.51448513D+00, 6.82342325D+00, ScF + 6 7.09218023D+00, 7.54824856D+00, 8.06587919D+00, 8.31154424D+00, ScF + 7 8.52951244D+00, 8.89304161D+00, 9.20132502D+00, 9.29721917D+00, ScF + 8 9.35964076D+00, 18*0.0D+00, 6.156 / ScF + DATA TQ_MnF/ 070820 + 1 1.000000000000, 1.123899986260, 1.320425171020, 1.829524900446, MnF + 2 1.997799951866, 2.150624757645, 2.405624856621, 2.554975291966, MnF + 3 2.703125245215, 2.840850019155, 3.122100334455, 3.413150270046, MnF + 4 3.542799595942, 3.669399938818, 3.920250057074, 4.036725219347, MnF + 5 4.147924962488, 4.325824979712, 4.461399813468, 4.610099683973, MnF + 6 4.750749879375, 5.029374843657, 5.175200138681, 5.338774892224, MnF + 7 5.589875125643, 5.798299822417, 5.923374842616, 6.000000000000, MnF + 8 19*0.0D+00/ MnF + DATA Q_MnF/ 070820 + 1 2.09875364D+00, 2.22060470D+00, 2.41487333D+00, 2.92125505D+00, MnF + 2 3.08919924D+00, 3.24257113D+00, 3.51027690D+00, 3.68473620D+00, MnF + 3 3.87735973D+00, 4.07517610D+00, 4.52933998D+00, 5.05303002D+00, MnF + 4 5.29931092D+00, 5.54686001D+00, 6.06696222D+00, 6.32962897D+00, MnF + 5 6.59436047D+00, 7.03136665D+00, 7.35477399D+00, 7.68205347D+00, MnF + 6 7.95946458D+00, 8.42486272D+00, 8.63380334D+00, 8.84828271D+00, MnF + 7 9.14926993D+00, 9.38234007D+00, 9.51749295D+00, 9.59901565D+00, MnF + 8 19*0.0D+00, 4.561 / MnF + DATA TQ_NiF/ 070820 + 1 1.000000000000, 1.127250046816, 1.334725042847, 1.934399933896, NiF + 2 2.078375196618, 2.225300340010, 2.547649702102, 2.675925030046, NiF + 3 2.812624993264, 3.008124823348, 3.242550292140, 3.463699875233, NiF + 4 3.758749966960, 4.043149668348, 4.162075285949, 4.284224979286, NiF + 5 4.508549925736, 4.724700326521, 4.884375083568, 5.025074641370, NiF + 6 5.426849866684, 5.657450252272, 5.821049918981, 5.932424904794, NiF + 7 6.000000000000, 22*0.0D+00/ NiF + DATA Q_NiF/ 070820 + 1 1.25365560D+00, 1.37880906D+00, 1.58394751D+00, 2.18077144D+00, NiF + 2 2.32453469D+00, 2.47197152D+00, 2.81509159D+00, 2.97011700D+00, NiF + 3 3.15191592D+00, 3.44184752D+00, 3.82890513D+00, 4.22268027D+00, NiF + 4 4.77537471D+00, 5.32523635D+00, 5.55790359D+00, 5.79697810D+00, NiF + 5 6.22667978D+00, 6.61059486D+00, 6.86745910D+00, 7.07506928D+00, NiF + 6 7.59298857D+00, 7.85731966D+00, 8.03635281D+00, 8.15543289D+00, NiF + 7 8.22682389D+00, 22*0.0D+00, 4.384 / NiF + DATA TQ_CuF/ 070820 + 1 1.000000000000, 1.102149967282, 1.262249859124, 1.798225147904, CuF + 2 2.084200181856, 2.250149977636, 2.514900307546, 2.690424675024, CuF + 3 2.871600223964, 3.122800374008, 3.343524964487, 3.454649987321, CuF + 4 3.556525053606, 3.776875031595, 3.874575060170, 3.975200354295, CuF + 5 4.113625012179, 4.189174724930, 4.273349906263, 4.361424954757, CuF + 6 4.453525170348, 4.633624924711, 4.975150362610, 5.125124970261, CuF + 7 5.283800040983, 5.575849999597, 5.823500052219, 5.932049965818, CuF + 8 6.000000000000, 18*0.0D+00/ CuF + DATA Q_CuF/ 070820 + 1 1.27266460D+00, 1.37316619D+00, 1.53135716D+00, 2.06438542D+00, CuF + 2 2.35019582D+00, 2.51882153D+00, 2.81116197D+00, 3.03578165D+00, CuF + 3 3.29902016D+00, 3.71226249D+00, 4.11336047D+00, 4.32721000D+00, CuF + 4 4.53134353D+00, 5.01963004D+00, 5.26910860D+00, 5.54901644D+00, CuF + 5 5.95534961D+00, 6.17620569D+00, 6.41353862D+00, 6.64716200D+00, CuF + 6 6.87235212D+00, 7.25372151D+00, 7.80051060D+00, 7.99521320D+00, CuF + 7 8.18609626D+00, 8.51526619D+00, 8.78155250D+00, 8.89583888D+00, CuF + 8 8.96679465D+00, 18*0.0D+00, 4.405 / CuF + DATA TQ_ZnF/ 070820 + 1 1.000000000000, 1.127750058032, 1.330499944872, 1.857200059581, ZnF + 2 2.016600076028, 2.164050112453, 2.408350124340, 2.553524994705, ZnF + 3 2.695524799675, 2.829225062552, 3.076325098948, 3.337574639751, ZnF + 4 3.552174838128, 3.721774958866, 3.856774926329, 4.148174921945, ZnF + 5 4.374924999532, 4.617800252580, 4.782075165643, 4.935075419006, ZnF + 6 5.079100071399, 5.470225214376, 5.803074892264, 5.922374679704, ZnF + 7 6.000000000000, 22*0.0D+00/ ZnF + DATA Q_ZnF/ 070820 + 1 1.57230896D+00, 1.69804084D+00, 1.89859161D+00, 2.42269931D+00, ZnF + 2 2.58184049D+00, 2.72994394D+00, 2.98653912D+00, 3.15552993D+00, ZnF + 3 3.33880549D+00, 3.52897968D+00, 3.92175068D+00, 4.38311142D+00, ZnF + 4 4.78852740D+00, 5.12458011D+00, 5.40390396D+00, 6.03752766D+00, ZnF + 5 6.53535098D+00, 7.04586379D+00, 7.36273997D+00, 7.63110718D+00, ZnF + 6 7.86042825D+00, 8.39350087D+00, 8.78241757D+00, 8.91368295D+00, ZnF + 7 8.99754071D+00, 22*0.0D+00, 3.717 / ZnF + DATA TQ_GaF/ 070820 + 1 1.000000000000, 1.130325127955, 1.337675092035, 1.860075137662, GaF + 2 2.025924815296, 2.175500097024, 2.401799993732, 2.559575324697, GaF + 3 2.803700014890, 3.036950254438, 3.269175282665, 3.514325189996, GaF + 4 3.631149928675, 3.743725104860, 3.975625283612, 4.065849750115, GaF + 5 4.159274968746, 4.304675235436, 4.381424883255, 4.460000050117, GaF + 6 4.564924602047, 4.664550032512, 4.839975169555, 5.129675055185, GaF + 7 5.360149678779, 5.607975012190, 5.793799820577, 5.922324688276, GaF + 8 6.000000000000, 18*0.0D+00/ GaF + DATA Q_GaF/ 070820 + 1 1.29551615D+00, 1.42391011D+00, 1.62917777D+00, 2.14929891D+00, GaF + 2 2.31500295D+00, 2.46555631D+00, 2.70398270D+00, 2.88859410D+00, GaF + 3 3.21930411D+00, 3.58725177D+00, 3.99519724D+00, 4.46214150D+00, GaF + 4 4.69762817D+00, 4.93496475D+00, 5.48381868D+00, 5.73322521D+00, GaF + 5 6.01457974D+00, 6.47928395D+00, 6.72505168D+00, 6.96960139D+00, GaF + 6 7.27855840D+00, 7.54929887D+00, 7.96984738D+00, 8.52772613D+00, GaF + 7 8.88377023D+00, 9.21244587D+00, 9.43557950D+00, 9.58216424D+00, GaF + 8 9.66846485D+00, 18*0.0D+00, 6.005 / GaF + DATA TQ_GeF/ 070820 + 1 1.000000000000, 1.045150080554, 1.115724792440, 1.297450125760, GeF + 2 1.568850141532, 1.857825076133, 2.025499721563, 2.200624931526, GeF + 3 2.343574953231, 2.525874803579, 2.639075143012, 2.761025054757, GeF + 4 3.069974698772, 3.206000134189, 3.354249660658, 3.516925016791, GeF + 5 3.662500381695, 3.907325231730, 4.001799691376, 4.100825254255, GeF + 6 4.235324727181, 4.393450129727, 4.550725077866, 4.708900226730, GeF + 7 4.879024916842, 5.045924917989, 5.185550321868, 5.329025088402, GeF + 8 5.578575170770, 5.771825138823, 5.914400055681, 6.000000000000, GeF + 9 15*0.0D+00/ GeF + DATA Q_GeF/ 070820 + 1 1.61160623D+00, 1.65379610D+00, 1.72031306D+00, 1.89416160D+00, GeF + 2 2.15851770D+00, 2.44359357D+00, 2.61004813D+00, 2.78547519D+00, GeF + 3 2.93376223D+00, 3.14343764D+00, 3.29414587D+00, 3.47858930D+00, GeF + 4 4.03504628D+00, 4.30561961D+00, 4.60930804D+00, 4.94982185D+00, GeF + 5 5.26173635D+00, 5.82286593D+00, 6.06322737D+00, 6.33153466D+00, GeF + 6 6.71065937D+00, 7.14733202D+00, 7.54422890D+00, 7.89362443D+00, GeF + 7 8.21480344D+00, 8.48477234D+00, 8.68548393D+00, 8.87509517D+00, GeF + 8 9.17863143D+00, 9.39872562D+00, 9.55542669D+00, 9.64773223D+00, GeF + 9 15*0.0D+00, 5.367 / GeF + DATA TQ_AsF/ 070820 + 1 1.000000000000, 1.113824974729, 1.381650152526, 1.535574866419, AsF + 2 1.723274868075, 1.878450080060, 2.100175360743, 2.199399892618, AsF + 3 2.299725137558, 2.636225029042, 2.802449767583, 2.961899725949, AsF + 4 3.207525442362, 3.478999707446, 3.579425024243, 3.684475316665, AsF + 5 3.772050100922, 3.873200292086, 3.958925230225, 4.046724779256, AsF + 6 4.201500127916, 4.277350129256, 4.357999978240, 4.442250048484, AsF + 7 4.528449993383, 4.704400027776, 4.835699923877, 4.990924967009, AsF + 8 5.139475217359, 5.293274703674, 5.578425195067, 5.828875110884, AsF + 9 5.933300057755, 6.000000000000, 13*0.0D+00/ AsF + DATA Q_AsF/ 070820 + 1 1.76611383D+00, 1.87819351D+00, 2.14346243D+00, 2.29764501D+00, AsF + 2 2.49309972D+00, 2.66778021D+00, 2.93999099D+00, 3.06699837D+00, AsF + 3 3.19701388D+00, 3.65468147D+00, 3.90444675D+00, 4.16240927D+00, AsF + 4 4.59224665D+00, 5.10939772D+00, 5.31328458D+00, 5.53626993D+00, AsF + 5 5.73340019D+00, 5.98208135D+00, 6.21824479D+00, 6.48660488D+00, AsF + 6 6.99703612D+00, 7.24468776D+00, 7.49512729D+00, 7.73805193D+00, AsF + 7 7.96533235D+00, 8.36669214D+00, 8.62035483D+00, 8.88218914D+00, AsF + 8 9.10428367D+00, 9.31318349D+00, 9.66296484D+00, 9.94517059D+00, AsF + 9 1.00584809D+01, 1.01298709D+01, 13*0.0D+00, 4.186 / AsF + DATA TQ_SeF/ 070820 + 1 1.000000000000, 1.061674990466, 1.157174846846, 1.416799989659, SeF + 2 1.956374944821, 2.093374925785, 2.232625074524, 2.558300061179, SeF + 3 2.683375068147, 2.818574942915, 3.016400099710, 3.253749843924, SeF + 4 3.477225012125, 3.769225295452, 4.049400059860, 4.168774825332, SeF + 5 4.291599673836, 4.514025137809, 4.730299594163, 4.888149946738, SeF + 6 5.029299855701, 5.401399916728, 5.642599937913, 5.824099955286, SeF + 7 5.933050006141, 6.000000000000, 21*0.0D+00/ SeF + DATA Q_SeF/ 070820 + 1 1.91488792D+00, 1.97261205D+00, 2.06299098D+00, 2.31321824D+00, SeF + 2 2.84459508D+00, 2.98075690D+00, 3.12001383D+00, 3.46593472D+00, SeF + 3 3.61684903D+00, 3.79612796D+00, 4.08890193D+00, 4.48066508D+00, SeF + 4 4.87878085D+00, 5.42591222D+00, 5.96753546D+00, 6.20105114D+00, SeF + 5 6.44146335D+00, 6.86784821D+00, 7.25274808D+00, 7.50742666D+00, SeF + 6 7.71639561D+00, 8.20019501D+00, 8.47908151D+00, 8.67833524D+00, SeF + 7 8.79495876D+00, 8.86577161D+00, 21*0.0D+00, 3.456 / SeF + DATA TQ_BrF/ 070820 + 1 1.000000000000, 1.133675200214, 1.345774801625, 1.898300047217, BrF + 2 2.055725182326, 2.200399880521, 2.433775148022, 2.575724976166, BrF + 3 2.739849798891, 2.902000053439, 3.109374764352, 3.331525238470, BrF + 4 3.424050001904, 3.515625227209, 3.680700178970, 3.738849952558, BrF + 5 3.797574675980, 3.977924900468, 4.055500222476, 4.138074930161, BrF + 6 4.234374763690, 4.332100386960, 4.529224861584, 4.703350201220, BrF + 7 4.868875087366, 5.044349938392, 5.205099956583, 5.494025042319, BrF + 8 5.833750237904, 5.933575114531, 6.000000000000, 16*0.0D+00/ BrF + DATA Q_BrF/ 070820 + 1 1.29976420D+00, 1.43148407D+00, 1.64149864D+00, 2.19173643D+00, BrF + 2 2.34904166D+00, 2.49459463D+00, 2.74019916D+00, 2.90533937D+00, BrF + 3 3.11877301D+00, 3.35530898D+00, 3.69198320D+00, 4.08801093D+00, BrF + 4 4.26273280D+00, 4.44344938D+00, 4.81302523D+00, 4.96672250D+00, BrF + 5 5.13668520D+00, 5.71472361D+00, 5.96312670D+00, 6.21356204D+00, BrF + 6 6.48195274D+00, 6.72681685D+00, 7.14394371D+00, 7.44447530D+00, BrF + 7 7.68910026D+00, 7.91975292D+00, 8.11442258D+00, 8.44065749D+00, BrF + 8 8.80272048D+00, 8.90653405D+00, 8.97516740D+00, 16*0.0D+00, BrF + 9 2.845 / BrF + DATA TQ_RbF/ 070820 + 1 1.000000000000, 1.250150023495, 1.701474846669, 1.927774783177, RbF + 2 2.257349714089, 2.388825090082, 2.524374725385, 3.075249864965, RbF + 3 3.308175020587, 3.506424883928, 3.640525243768, 3.761974887258, RbF + 4 3.958000388111, 4.094600167341, 4.231674899079, 4.350525288233, RbF + 5 4.714375028763, 4.920774940240, 5.125174961741, 5.609824700054, RbF + 6 5.846300058378, 6.000000000000, 25*0.0D+00/ RbF + DATA Q_RbF/ 070820 + 1 1.52440296D+00, 1.77266436D+00, 2.22252981D+00, 2.44937816D+00, RbF + 2 2.80155151D+00, 2.96214640D+00, 3.14484296D+00, 4.05303745D+00, RbF + 3 4.49830805D+00, 4.90433087D+00, 5.19858373D+00, 5.48079777D+00, RbF + 4 5.94897752D+00, 6.25678498D+00, 6.53145731D+00, 6.73842360D+00, RbF + 5 7.23398961D+00, 7.46725766D+00, 7.68778274D+00, 8.19560045D+00, RbF + 6 8.43836527D+00, 8.59488458D+00, 25*0.0D+00, 5.066 / RbF + DATA TQ_SrF/ 070820 + 1 1.000000000000, 1.130025122195, 1.338600120751, 1.807024896486, SrF + 2 1.958199991244, 2.097449857201, 2.303124913247, 2.452450315603, SrF + 3 2.679400178885, 2.896100269904, 3.124275134653, 3.375274966494, SrF + 4 3.482400067434, 3.580950132587, 3.805400226769, 3.896900131178, SrF + 5 3.987925135085, 4.149574694903, 4.229324642733, 4.316049802490, SrF + 6 4.406900147451, 4.499750051604, 4.691349879513, 4.955475042361, SrF + 7 5.118450142291, 5.281625071009, 5.548699899956, 5.756424873547, SrF + 8 5.908975028107, 6.000000000000, 17*0.0D+00/ SrF + DATA Q_SrF/ 070820 + 1 1.75074899D+00, 1.87943374D+00, 2.08655602D+00, 2.55351364D+00, SrF + 2 2.70467272D+00, 2.84511530D+00, 3.06195280D+00, 3.23530464D+00, SrF + 3 3.53730157D+00, 3.87088421D+00, 4.26235485D+00, 4.73021186D+00, SrF + 4 4.94091804D+00, 5.14267853D+00, 5.65786188D+00, 5.90318586D+00, SrF + 5 6.16896687D+00, 6.67024420D+00, 6.91611420D+00, 7.17308978D+00, SrF + 6 7.42611597D+00, 7.66548470D+00, 8.09907012D+00, 8.58607916D+00, SrF + 7 8.83976291D+00, 9.06854113D+00, 9.40510741D+00, 9.64529654D+00, SrF + 8 9.81387827D+00, 9.91218683D+00, 17*0.0D+00, 5.527 / SrF + DATA TQ_YF/ 070820 + 1 1.000000000000, 1.133900206055, 1.347274851694, 1.879550116503, YF + 2 2.036300131508, 2.180925151311, 2.405674867523, 2.550725066461, YF + 3 2.759700167218, 2.956050148537, 3.190999781581, 3.314024755677, YF + 4 3.432199937186, 3.536250114282, 3.635650103261, 3.843549953182, YF + 5 3.936775139679, 4.031049965560, 4.184325280255, 4.260050206361, YF + 6 4.341749863702, 4.423349833229, 4.507049777851, 4.671999746491, YF + 7 4.846100073391, 4.993600108337, 5.144150284686, 5.291499699219, YF + 8 5.574699869205, 5.822375188361, 5.931525051251, 6.000000000000, YF + 9 15*0.0D+00/ YF + DATA Q_YF/ 070820 + 1 1.38626092D+00, 1.51856299D+00, 1.73022928D+00, 2.26068204D+00, YF + 2 2.41735395D+00, 2.56293579D+00, 2.79941280D+00, 2.96783591D+00, YF + 3 3.24368208D+00, 3.54051420D+00, 3.93680981D+00, 4.15876107D+00, YF + 4 4.38000263D+00, 4.58183410D+00, 4.78356676D+00, 5.26414196D+00, YF + 5 5.52246317D+00, 5.81396156D+00, 6.32378788D+00, 6.57304447D+00, YF + 6 6.82862360D+00, 7.06503917D+00, 7.28577840D+00, 7.65795099D+00, YF + 7 7.97498584D+00, 8.20031762D+00, 8.40419726D+00, 8.58792819D+00, YF + 8 8.91623960D+00, 9.18755031D+00, 9.30400992D+00, 9.37631818D+00, YF + 9 15*0.0D+00, 7.045 / YF + DATA TQ_AgF/ 070820 + 1 1.000000000000, 1.122749961912, 1.319100144888, 1.780400150325, AgF + 2 1.936574991511, 2.082225403076, 2.319174840907, 2.460849890665, AgF + 3 2.607400061703, 2.748750206087, 3.007599711404, 3.279449833374, AgF + 4 3.406600086681, 3.520475378764, 3.759950213891, 3.894975459270, AgF + 5 4.022000141030, 4.216549896265, 4.345975109967, 4.486900072318, AgF + 6 4.622775375411, 4.984399747778, 5.128424773794, 5.283050164389, AgF + 7 5.573175110616, 5.779649771862, 5.917124598666, 6.000000000000, AgF + 8 19*0.0D+00/ AgF + DATA Q_AgF/ 070820 + 1 1.42473112D+00, 1.54612836D+00, 1.74098289D+00, 2.20064988D+00, AgF + 2 2.35670238D+00, 2.50319429D+00, 2.75247475D+00, 2.91732375D+00, AgF + 3 3.10663211D+00, 3.30895405D+00, 3.72577041D+00, 4.21540728D+00, AgF + 4 4.45935129D+00, 4.68582775D+00, 5.19401761D+00, 5.50571776D+00, AgF + 5 5.81535879D+00, 6.30169858D+00, 6.61229186D+00, 6.92183194D+00, AgF + 6 7.18620635D+00, 7.74960013D+00, 7.93708175D+00, 8.12594519D+00, AgF + 7 8.45886418D+00, 8.68455016D+00, 8.83118327D+00, 8.91847834D+00, AgF + 8 19*0.0D+00, 3.516 / AgF + DATA TQ_CdF/ 070820 + 1 1.000000000000, 1.125150012034, 1.325274831357, 1.805624854416, CdF + 2 1.958750010864, 2.101725095895, 2.338874923647, 2.477899895829, CdF + 3 2.610399733164, 2.736374937338, 3.121350169014, 3.429100107925, CdF + 4 3.741075004571, 3.872425394637, 4.013575041384, 4.126899680696, CdF + 5 4.248000358843, 4.520050466722, 4.636899912064, 4.764375203522, CdF + 6 4.908325116481, 5.047849732185, 5.366650116092, 5.620700042111, CdF + 7 5.825749964489, 5.933125021625, 6.000000000000, 20*0.0D+00/ CdF + DATA Q_CdF/ 070820 + 1 1.72370553D+00, 1.84746530D+00, 2.04605424D+00, 2.52465244D+00, CdF + 2 2.67760898D+00, 2.82130650D+00, 3.07023667D+00, 3.23114025D+00, CdF + 3 3.39999690D+00, 3.57585387D+00, 4.19484237D+00, 4.75077950D+00, CdF + 4 5.34401844D+00, 5.59947837D+00, 5.87850762D+00, 6.10761103D+00, CdF + 5 6.35796311D+00, 6.92191581D+00, 7.15146695D+00, 7.38619976D+00, CdF + 6 7.62974545D+00, 7.84514680D+00, 8.27681726D+00, 8.57996900D+00, CdF + 7 8.80887110D+00, 8.92500123D+00, 8.99635068D+00, 20*0.0D+00, CdF + 8 3.107 / CdF + DATA TQ_InF/ 070820 + 1 1.000000000000, 1.130900138994, 1.340675173882, 1.824174969947, InF + 2 1.980800027757, 2.124250121797, 2.332150394073, 2.482899993872, InF + 3 2.698700031881, 2.928524988819, 3.169599987425, 3.313424861791, InF + 4 3.452700294553, 3.575299866840, 3.694374811493, 3.802724814311, InF + 5 3.911250119027, 4.005674990828, 4.104424644381, 4.241950207920, InF + 6 4.313024905904, 4.391175155074, 4.470525189634, 4.551649918830, InF + 7 4.713624866946, 4.869424997918, 5.014650262868, 5.166274747157, InF + 8 5.309150226520, 5.585175005585, 5.818624938758, 5.930300250595, InF + 9 6.000000000000, 14*0.0D+00/ InF + DATA Q_InF/ 070820 + 1 1.43020340D+00, 1.55969154D+00, 1.76794007D+00, 2.24987472D+00, InF + 2 2.40646356D+00, 2.55111065D+00, 2.77038423D+00, 2.94572365D+00, InF + 3 3.23250395D+00, 3.58627319D+00, 4.00246429D+00, 4.26847233D+00, InF + 4 4.53727887D+00, 4.78362002D+00, 5.03431239D+00, 5.27765200D+00, InF + 5 5.54567793D+00, 5.80835133D+00, 6.11622677D+00, 6.57972298D+00, InF + 6 6.81827064D+00, 7.06874257D+00, 7.30492479D+00, 7.52501974D+00, InF + 7 7.90153664D+00, 8.19768937D+00, 8.43204602D+00, 8.64825778D+00, InF + 8 8.83458677D+00, 9.16534955D+00, 9.42641791D+00, 9.54731483D+00, InF + 9 9.62177122D+00, 14*0.0D+00, 5.296 / InF + DATA TQ_SnF/ 070820 + 1 1.000000000000, 1.058074909806, 1.147850049148, 1.392949936178, SnF + 2 1.889124839599, 2.126874666933, 2.470800129348, 2.856349831085, SnF + 3 2.998300289127, 3.140275301473, 3.319649754096, 3.448300082505, SnF + 4 3.547149720516, 3.643150060723, 3.833925224311, 3.929675253254, SnF + 5 4.027850094284, 4.172049732911, 4.318974876746, 4.472249891057, SnF + 6 4.658425110852, 4.799975182364, 4.938474825514, 5.129324976396, SnF + 7 5.325349886557, 5.597824929603, 5.843900028555, 5.939149721718, SnF + 8 6.000000000000, 18*0.0D+00/ SnF + DATA Q_SnF/ 070820 + 1 1.73104930D+00, 1.78631548D+00, 1.87242116D+00, 2.11062634D+00, SnF + 2 2.60069603D+00, 2.83825896D+00, 3.20855628D+00, 3.73905030D+00, SnF + 3 3.97782744D+00, 4.24314804D+00, 4.61130944D+00, 4.89104122D+00, SnF + 4 5.11169106D+00, 5.33020135D+00, 5.78485981D+00, 6.03042978D+00, SnF + 5 6.29610120D+00, 6.69958861D+00, 7.09921467D+00, 7.47974904D+00, SnF + 6 7.88396274D+00, 8.15143318D+00, 8.38344894D+00, 8.66414834D+00, SnF + 7 8.91972319D+00, 9.24306002D+00, 9.51666772D+00, 9.61947662D+00, SnF + 8 9.68445171D+00, 18*0.0D+00, 4.879 / SnF + DATA TQ_SbF/ 070820 + 1 1.000000000000, 1.124875006903, 1.323825007917, 1.815500076625, SbF + 2 1.986200153589, 2.149399719977, 2.312949932904, 2.460299978377, SbF + 3 2.569699750275, 2.681750012575, 2.809700352124, 2.998325284875, SbF + 4 3.120675020117, 3.258499905034, 3.405149773596, 3.572425212551, SbF + 5 3.686825119902, 3.802599788038, 3.920475017396, 4.030699888832, SbF + 6 4.202300300192, 4.338549838404, 4.469025071217, 4.598625089917, SbF + 7 4.742600282619, 4.981649900604, 5.129750072069, 5.289175095020, SbF + 8 5.571550019188, 5.815924790257, 5.929300151805, 6.000000000000, SbF + 9 15*0.0D+00/ SbF + DATA Q_SbF/ 070820 + 1 1.88059378D+00, 2.00402337D+00, 2.20138725D+00, 2.69127823D+00, SbF + 2 2.86180815D+00, 3.02592638D+00, 3.19659790D+00, 3.36632063D+00, SbF + 3 3.50945748D+00, 3.67481277D+00, 3.88653568D+00, 4.23365794D+00, SbF + 4 4.47352379D+00, 4.75238814D+00, 5.05739649D+00, 5.41728556D+00, SbF + 5 5.67336843D+00, 5.94448258D+00, 6.23734315D+00, 6.52775154D+00, SbF + 6 6.99479340D+00, 7.35021279D+00, 7.65802975D+00, 7.92638553D+00, SbF + 7 8.18345132D+00, 8.53746048D+00, 8.72740125D+00, 8.91786388D+00, SbF + 8 9.23570250D+00, 9.49908491D+00, 9.61877019D+00, 9.69276484D+00, SbF + 9 15*0.0D+00, 4.486 / SbF + DATA TQ_IF/ 070820 + 1 1.000000000000, 1.135050226147, 1.350724932316, 1.874999983185, IF + 2 2.030249780792, 2.173524866905, 2.388600041937, 2.535099873527, IF + 3 2.742725274642, 2.950374891691, 3.163175260707, 3.344475174646, IF + 4 3.434525308221, 3.519750403437, 3.684275271921, 3.746750254363, IF + 5 3.809850375411, 3.894375331773, 3.990124803811, 4.061275206508, IF + 6 4.131649849078, 4.231899949266, 4.322075125348, 4.519000252482, IF + 7 4.678499984500, 4.849225210664, 5.019100269867, 5.190749746583, IF + 8 5.528749942393, 5.847099925701, 6.000000000000, 16*0.0D+00/ IF + DATA Q_IF/ 070820 + 1 1.40259072D+00, 1.53609221D+00, 1.75011516D+00, 2.27267473D+00, IF + 2 2.42787918D+00, 2.57223724D+00, 2.79878684D+00, 2.96888107D+00, IF + 3 3.24303946D+00, 3.55824884D+00, 3.91817209D+00, 4.24887290D+00, IF + 4 4.42141434D+00, 4.59322905D+00, 4.98447046D+00, 5.16961354D+00, IF + 5 5.37987017D+00, 5.68785797D+00, 6.04817567D+00, 6.30831352D+00, IF + 6 6.55150565D+00, 6.86738917D+00, 7.11907092D+00, 7.57162363D+00, IF + 7 7.86231653D+00, 8.12426125D+00, 8.35344963D+00, 8.56560939D+00, IF + 8 8.95089024D+00, 9.29173740D+00, 9.45108719D+00, 16*0.0D+00, IF + 9 2.765 / IF + DATA TQ_CsF/ 070820 + 1 1.000000000000, 1.285624854204, 1.679999837588, 1.813150019064, CsF + 2 1.939875038165, 2.274674677439, 2.510150221379, 2.845300204581, CsF + 3 3.074274928977, 3.320099719267, 3.523224919192, 3.654299853476, CsF + 4 3.773974783792, 3.967549723270, 4.102349990465, 4.242825270793, CsF + 5 4.366725142225, 4.728474788159, 4.937000075849, 5.145100444679, CsF + 6 5.629274951627, 5.849175196343, 6.000000000000, 24*0.0D+00/ CsF + DATA Q_CsF/ 070820 + 1 1.58157504D+00, 1.86538612D+00, 2.25869211D+00, 2.39187350D+00, CsF + 2 2.51969950D+00, 2.88469654D+00, 3.19367409D+00, 3.72177042D+00, CsF + 3 4.13050221D+00, 4.60279045D+00, 5.02103161D+00, 5.31047027D+00, CsF + 4 5.59042327D+00, 6.05647048D+00, 6.36349399D+00, 6.64848261D+00, CsF + 5 6.86674723D+00, 7.36618889D+00, 7.60294330D+00, 7.82679941D+00, CsF + 6 8.33244068D+00, 8.55800710D+00, 8.71160924D+00, 24*0.0D+00, CsF + 7 5.307 / CsF + DATA TQ_BaF/ 070820 + 1 1.000000000000, 1.129675112516, 1.339750156452, 1.780350158983, BaF + 2 1.932799891915, 2.072350186777, 2.274824653015, 2.429325149731, BaF + 3 2.551050014848, 2.670549987181, 2.902025059028, 3.122625402406, BaF + 4 3.342899826225, 3.447025116891, 3.540674842401, 3.666174759988, BaF + 5 3.758474910371, 3.848775114222, 3.937624995427, 4.098625093731, BaF + 6 4.177349804205, 4.263425000847, 4.356549868250, 4.452725303560, BaF + 7 4.645750318223, 4.795549991881, 4.954525015834, 5.111750028511, BaF + 8 5.262874890710, 5.559525316006, 5.813674805421, 5.927749824957, BaF + 9 6.000000000000, 14*0.0D+00/ BaF + DATA Q_BaF/ 070820 + 1 1.81460707D+00, 1.94313072D+00, 2.15194775D+00, 2.59133424D+00, BaF + 2 2.74379145D+00, 2.88460825D+00, 3.09825720D+00, 3.27803261D+00, BaF + 3 3.43446138D+00, 3.60193490D+00, 3.96339237D+00, 4.34576443D+00, BaF + 4 4.75645764D+00, 4.96092146D+00, 5.15374222D+00, 5.43510130D+00, BaF + 5 5.66801558D+00, 5.92298255D+00, 6.19909348D+00, 6.73441065D+00, BaF + 6 6.99468697D+00, 7.26724312D+00, 7.54236855D+00, 7.80221843D+00, BaF + 7 8.25086676D+00, 8.54163581D+00, 8.80887510D+00, 9.04287057D+00, BaF + 8 9.24762562D+00, 9.61165833D+00, 9.89831135D+00, 1.00221528D+01, BaF + 9 1.00994503D+01, 14*0.0D+00, 5.967 / BaF + DATA TQ_LaF/ 070820 + 1 1.000000000000, 1.121124915179, 1.312174984337, 1.829624903091, LaF + 2 1.968500046962, 2.109374772024, 2.436300183673, 2.561925100420, LaF + 3 2.699574880996, 2.896475208140, 3.125449937737, 3.390500269762, LaF + 4 3.672349659945, 3.898349887770, 4.098350033085, 4.279149882262, LaF + 5 4.401900032209, 4.521925120643, 4.610399749296, 4.699799855895, LaF + 6 4.812175059018, 4.911700209042, 5.139625249453, 5.274774668690, LaF + 7 5.410800018331, 5.615599907698, 5.854549604042, 6.000000000000, LaF + 8 19*0.0D+00/ LaF + DATA Q_LaF/ 070820 + 1 1.45688551D+00, 1.57676843D+00, 1.76645187D+00, 2.28225087D+00, LaF + 2 2.42102608D+00, 2.56248810D+00, 2.91083049D+00, 3.06289823D+00, LaF + 3 3.24619215D+00, 3.53889920D+00, 3.91782587D+00, 4.39384583D+00, LaF + 4 4.92873387D+00, 5.37237108D+00, 5.77464774D+00, 6.14575858D+00, LaF + 5 6.39819145D+00, 6.63762134D+00, 6.80392740D+00, 6.95969176D+00, LaF + 6 7.13597473D+00, 7.27481724D+00, 7.54795892D+00, 7.69345254D+00, LaF + 7 7.83535029D+00, 8.04673482D+00, 8.29279348D+00, 8.44209727D+00, LaF + 8 19*0.0D+00, 6.775 / LaF + DATA TQ_HoF/ 070820 + 1 1.000000000000, 1.103249986840, 1.267924951079, 1.789949971196, HoF + 2 2.078425188535, 2.245274937755, 2.503324760913, 2.666024794102, HoF + 3 2.832025356554, 3.114299898653, 3.377474590560, 3.488849948485, HoF + 4 3.608349933951, 3.709225161093, 3.824674850910, 3.922449669118, HoF + 5 4.025599758346, 4.162025275345, 4.237625175253, 4.320524813665, HoF + 6 4.397849970249, 4.478199851372, 4.634925205276, 4.975875242034, HoF + 7 5.130899967016, 5.288375235705, 5.577650320602, 5.834950034034, HoF + 8 6.000000000000, 18*0.0D+00/ HoF + DATA Q_HoF/ 070820 + 1 1.42881968D+00, 1.53091557D+00, 1.69423850D+00, 2.21426815D+00, HoF + 2 2.50269116D+00, 2.67217952D+00, 2.95610063D+00, 3.16169382D+00, HoF + 3 3.39759755D+00, 3.85437376D+00, 4.32954948D+00, 4.54205533D+00, HoF + 4 4.77786260D+00, 4.98577802D+00, 5.24072911D+00, 5.47775000D+00, HoF + 5 5.75062338D+00, 6.13238974D+00, 6.34258613D+00, 6.56378042D+00, HoF + 6 6.75730438D+00, 6.94314211D+00, 7.26000132D+00, 7.78481849D+00, HoF + 7 7.97881611D+00, 8.16242870D+00, 8.48171809D+00, 8.75507445D+00, HoF + 8 8.92704702D+00, 18*0.0D+00, 5.534 / HoF + DATA TQ_YbF/ 070820 + 1 1.000000000000, 1.126850040191, 1.328774901940, 1.808649925588, YbF + 2 1.956074939101, 2.093424936327, 2.438599805189, 2.619724920709, YbF + 3 2.803725020228, 3.037900309053, 3.329774955417, 3.442575118814, YbF + 4 3.551724912282, 3.779174883135, 3.869275015858, 3.962424616667, YbF + 5 4.107949988056, 4.187025089335, 4.272025126978, 4.463499842672, YbF + 6 4.647150084090, 4.794424961072, 4.996775256092, 5.139250169218, YbF + 7 5.295025081416, 5.579500020938, 5.800300142117, 5.924225021693, YbF + 8 6.000000000000, 18*0.0D+00/ YbF + DATA Q_YbF/ 070820 + 1 1.76669447D+00, 1.89228004D+00, 2.09282928D+00, 2.57123524D+00, YbF + 2 2.71864770D+00, 2.85712747D+00, 3.23461081D+00, 3.46924579D+00, YbF + 3 3.73981168D+00, 4.12606763D+00, 4.65863383D+00, 4.87709167D+00, YbF + 4 5.09589410D+00, 5.59555131D+00, 5.82157854D+00, 6.07392962D+00, YbF + 5 6.48964924D+00, 6.71526998D+00, 6.95036706D+00, 7.43371890D+00, YbF + 6 7.82358035D+00, 8.08504254D+00, 8.38729279D+00, 8.57416858D+00, YbF + 7 8.76414579D+00, 9.08920199D+00, 9.32967275D+00, 9.46153120D+00, YbF + 8 9.54128735D+00, 18*0.0D+00, 5.317 / YbF + DATA TQ_LuF/ 070820 + 1 1.000000000000, 1.134250215140, 1.348849889619, 1.868074848912, LuF + 2 2.025249666425, 2.169975051773, 2.391600077325, 2.539874979087, LuF + 3 2.761424985046, 2.976350157438, 3.216099959531, 3.425150179813, LuF + 4 3.524774647339, 3.613300050329, 3.744000056006, 3.826200056048, LuF + 5 3.908625077851, 3.989124927892, 4.151224878590, 4.231574876774, LuF + 6 4.317300075723, 4.406800125191, 4.500699891710, 4.681350077968, LuF + 7 5.007674739923, 5.152725100542, 5.303850059830, 5.445049683121, LuF + 8 5.585649927399, 5.845250232515, 5.939774618372, 6.000000000000, LuF + 9 15*0.0D+00/ LuF + DATA Q_LuF/ 070820 + 1 1.42130872D+00, 1.55408389D+00, 1.76710531D+00, 2.28468502D+00, LuF + 2 2.44179940D+00, 2.58752924D+00, 2.82081464D+00, 2.99315625D+00, LuF + 3 3.28760312D+00, 3.61730471D+00, 4.02804291D+00, 4.41516101D+00, LuF + 4 4.60883862D+00, 4.78856089D+00, 5.07918485D+00, 5.28803980D+00, LuF + 5 5.52410732D+00, 5.77946660D+00, 6.33493545D+00, 6.60960535D+00, LuF + 6 6.88963317D+00, 7.16150611D+00, 7.42074479D+00, 7.84297754D+00, LuF + 7 8.40007369D+00, 8.59553239D+00, 8.78218501D+00, 8.94718157D+00, LuF + 8 9.10568642D+00, 9.38821282D+00, 9.48866835D+00, 9.55214201D+00, LuF + 9 15*0.0D+00, 4.145 / LuF + DATA TQ_HgF/ 070820 + 1 1.000000000000, 1.123999988377, 1.316900102423, 1.832049980782, HgF + 2 1.964100124302, 2.088824891053, 2.412175314075, 2.572625215189, HgF + 3 2.727100020587, 3.101075194208, 3.285349931722, 3.463774890715, HgF + 4 3.553249942759, 3.639475216182, 3.850975205143, 3.940224650610, HgF + 5 4.029674789631, 4.173299827642, 4.312175047646, 4.446575020666, HgF + 6 4.597549845921, 4.696975106283, 4.797499653393, 4.946425008513, HgF + 7 5.075774976199, 5.395275420450, 5.641525086924, 5.834475114732, HgF + 8 5.936500160225, 6.000000000000, 17*0.0D+00/ HgF + DATA Q_HgF/ 070820 + 1 1.72049414D+00, 1.84310453D+00, 2.03449753D+00, 2.54779256D+00, HgF + 2 2.67984150D+00, 2.80569989D+00, 3.15798373D+00, 3.36180985D+00, HgF + 3 3.58137760D+00, 4.19766981D+00, 4.53619329D+00, 4.88322053D+00, HgF + 4 5.06496675D+00, 5.24459231D+00, 5.69096047D+00, 5.87462055D+00, HgF + 5 6.05368997D+00, 6.33493429D+00, 6.61025214D+00, 6.88552490D+00, HgF + 6 7.19656252D+00, 7.39464232D+00, 7.58510905D+00, 7.84598971D+00, HgF + 7 8.05221678D+00, 8.49621745D+00, 8.79499708D+00, 9.01320930D+00, HgF + 8 9.12478143D+00, 9.19320470D+00, 17*0.0D+00, 1.787 / HgF + DATA TQ_TlF/ 070820 + 1 1.000000000000, 1.126000026113, 1.326474850914, 1.793675047275, TlF + 2 1.938550025857, 2.073850004421, 2.414799990500, 2.599050175659, TlF + 3 2.785800018940, 3.058550115066, 3.352324999782, 3.477200016296, TlF + 4 3.611700009580, 3.725575284463, 3.830124953467, 3.943324988585, TlF + 5 4.055100291041, 4.201075036395, 4.272675021522, 4.352649954458, TlF + 6 4.499675064028, 4.643100043032, 4.795599983202, 4.951650155510, TlF + 7 5.104224664297, 5.260950078817, 5.558300046726, 5.799350051359, TlF + 8 5.922949753078, 6.000000000000, 17*0.0D+00/ TlF + DATA Q_TlF/ 070820 + 1 1.49953753D+00, 1.62437684D+00, 1.82358727D+00, 2.28945243D+00, TlF + 2 2.43434001D+00, 2.57081134D+00, 2.94371477D+00, 3.18245493D+00, TlF + 3 3.45769920D+00, 3.91272649D+00, 4.45722767D+00, 4.70330261D+00, TlF + 4 4.97951993D+00, 5.22537947D+00, 5.46438183D+00, 5.74257945D+00, TlF + 5 6.04043396D+00, 6.45114612D+00, 6.65041704D+00, 6.86353423D+00, TlF + 6 7.21828065D+00, 7.51600281D+00, 7.78908968D+00, 8.03463689D+00, TlF + 7 8.25139634D+00, 8.45685651D+00, 8.81392209D+00, 9.08273679D+00, TlF + 8 9.21591911D+00, 9.29776438D+00, 17*0.0D+00, 4.496 / TlF + DATA TQ_PbF/ 070820 + 1 1.000000000000, 1.107475060417, 1.280450148144, 1.775175095844, PbF + 2 1.931699865162, 2.076475126357, 2.309900407070, 2.453875104312, PbF + 3 2.618650102609, 2.780524838744, 2.987625160424, 3.223575084847, PbF + 4 3.389125161003, 3.562949915899, 3.710674926593, 3.842499723516, PbF + 5 3.972024924992, 4.153499976449, 4.281199999074, 4.449274922150, PbF + 6 4.616750145624, 4.769000235888, 4.972174904872, 5.118650109805, PbF + 7 5.278824932539, 5.569699747098, 5.793724804923, 5.921724791142, PbF + 8 6.000000000000, 18*0.0D+00/ PbF + DATA Q_PbF/ 070820 + 1 2.10505399D+00, 2.20839920D+00, 2.37653938D+00, 2.86459983D+00, PbF + 2 3.02031289D+00, 3.16550489D+00, 3.41064096D+00, 3.57799510D+00, PbF + 3 3.79230179D+00, 4.02833741D+00, 4.36388942D+00, 4.78375864D+00, PbF + 4 5.10009082D+00, 5.45742068D+00, 5.78917348D+00, 6.11077383D+00, PbF + 5 6.44762953D+00, 6.93402165D+00, 7.26526698D+00, 7.66286545D+00, PbF + 6 8.00531406D+00, 8.27240340D+00, 8.57758438D+00, 8.77269732D+00, PbF + 7 8.97115321D+00, 9.30750643D+00, 9.55318215D+00, 9.68996054D+00, PbF + 8 9.77259800D+00, 18*0.0D+00, 3.627 / PbF + DATA TQ_LiNa/ 070820 + 1 1.000000000000, 1.111400173935, 1.282899814853, 1.664649956788, LiNa + 2 1.878375077575, 2.019450346867, 2.166799663631, 2.364074930224, LiNa + 3 2.559750360866, 2.743525138642, 2.926849884862, 3.076475131597, LiNa + 4 3.263625050135, 3.343725008731, 3.416624697866, 3.619699945787, LiNa + 5 3.730624691088, 3.839525046765, 4.070974917042, 4.302274819651, LiNa + 6 4.490424855604, 4.683525109326, 4.878599821331, 5.080725080187, LiNa + 7 5.501549748610, 5.823800003753, 6.000000000000, 20*0.0D+00/ LiNa + DATA Q_LiNa/ 070820 + 1 1.25451935D+00, 1.36405553D+00, 1.53347742D+00, 1.91288409D+00, LiNa + 2 2.12928173D+00, 2.28015177D+00, 2.45193808D+00, 2.71284883D+00, LiNa + 3 3.00850527D+00, 3.31578471D+00, 3.64615241D+00, 3.93223369D+00, LiNa + 4 4.31784320D+00, 4.49538227D+00, 4.66282037D+00, 5.13608850D+00, LiNa + 5 5.38173339D+00, 5.60598968D+00, 6.02327521D+00, 6.37301668D+00, LiNa + 6 6.62274801D+00, 6.85742735D+00, 7.07970409D+00, 7.29981891D+00, LiNa + 7 7.73959325D+00, 8.06793825D+00, 8.24598813D+00, 20*0.0D+00, LiNa + 8 0.852 / LiNa + DATA TQ_AsP/ 070820 + 1 1.000000000000, 1.139749870261, 1.365574794308, 1.865674800560, AsP + 2 2.019750411297, 2.163425226108, 2.520725333109, 2.696775077608, AsP + 3 2.871375177417, 3.179275135091, 3.496950297409, 3.628049693391, AsP + 4 3.750974827457, 3.860299728436, 3.972299878024, 4.071224969472, AsP + 5 4.174725135627, 4.315974786096, 4.387899892918, 4.466174967273, AsP + 6 4.604424631003, 4.736975079769, 4.906525046484, 5.048149798183, AsP + 7 5.194899719728, 5.336324825960, 5.600225355060, 5.826550129398, AsP + 8 5.933325062916, 6.000000000000, 17*0.0D+00/ AsP + DATA Q_AsP/ 070820 + 1 1.56249981D+00, 1.70115187D+00, 1.92581160D+00, 2.42479934D+00, AsP + 2 2.57886264D+00, 2.72353397D+00, 3.11336285D+00, 3.34084167D+00, AsP + 3 3.59557776D+00, 4.10631047D+00, 4.69340868D+00, 4.94932083D+00, AsP + 4 5.19675573D+00, 5.42561825D+00, 5.67566202D+00, 5.91799350D+00, AsP + 5 6.19747558D+00, 6.60565289D+00, 6.81189940D+00, 7.02615986D+00, AsP + 6 7.36668211D+00, 7.64421074D+00, 7.93985384D+00, 8.14994573D+00, AsP + 7 8.34495626D+00, 8.51916462D+00, 8.82342847D+00, 9.07133136D+00, AsP + 8 9.18545921D+00, 9.25599975D+00, 17*0.0D+00, 4.435 / AsP + DATA TQ_SbP/ 070820 + 1 1.000000000000, 1.358325108317, 1.809549937193, 1.955124920985, SbP + 2 2.091824848729, 2.431924971884, 2.604374648379, 2.775099640033, SbP + 3 3.092824819146, 3.417074620643, 3.551424961719, 3.675000188974, SbP + 4 3.786700215769, 3.906275008103, 4.009050032199, 4.118325151889, SbP + 5 4.261924897181, 4.341674875335, 4.427674808290, 4.568549929729, SbP + 6 4.704550002999, 5.037650363924, 5.180750187230, 5.330024929875, SbP + 7 5.600700273945, 5.829075079706, 5.934175238405, 6.000000000000, SbP + 8 19*0.0D+00/ SbP + DATA Q_SbP/ 070820 + 1 1.69773470D+00, 2.05443165D+00, 2.50488623D+00, 2.65051439D+00, SbP + 2 2.78835100D+00, 3.15934659D+00, 3.38069948D+00, 3.62769506D+00, SbP + 3 4.15196807D+00, 4.74971636D+00, 5.01107514D+00, 5.25829099D+00, SbP + 4 5.48921465D+00, 5.74984598D+00, 5.99116672D+00, 6.26746270D+00, SbP + 5 6.64850047D+00, 6.85845191D+00, 7.07609971D+00, 7.40272911D+00, SbP + 6 7.67774162D+00, 8.21079308D+00, 8.39981741D+00, 8.58307542D+00, SbP + 7 8.89370616D+00, 9.14261225D+00, 9.25445967D+00, 9.32383465D+00, SbP + 8 19*0.0D+00, 3.645 / SbP + DATA TQ_BeS/ 070820 + 1 1.000000000000, 1.075924835842, 1.193325128143, 1.533524827540, BeS + 2 2.121225141670, 2.265025341902, 2.403025055303, 2.733149957719, BeS + 3 2.923624898216, 3.097524859364, 3.206775295604, 3.316574908184, BeS + 4 3.498925171000, 3.578600165995, 3.662675350744, 3.769550366948, BeS + 5 3.868400164181, 4.022150116164, 4.172649687157, 4.267624964207, BeS + 6 4.365274819366, 4.476900062935, 4.580675070708, 4.895200434886, BeS + 7 5.066549918407, 5.236900058758, 5.552549783353, 5.816749968006, BeS + 8 5.929225135990, 6.000000000000, 17*0.0D+00/ BeS + DATA Q_BeS/ 070820 + 1 9.62368670D-01, 1.03564814D+00, 1.14977576D+00, 1.48428488D+00, BeS + 2 2.06862142D+00, 2.21236134D+00, 2.35166819D+00, 2.71355805D+00, BeS + 3 2.96120755D+00, 3.21827436D+00, 3.39478012D+00, 3.58547264D+00, BeS + 4 3.94714503D+00, 4.13124366D+00, 4.34656272D+00, 4.65060416D+00, BeS + 5 4.95594538D+00, 5.45273230D+00, 5.92731643D+00, 6.20464180D+00, BeS + 6 6.46550081D+00, 6.73178757D+00, 6.95039131D+00, 7.48100586D+00, BeS + 7 7.71594856D+00, 7.92901909D+00, 8.29295999D+00, 8.57959442D+00, BeS + 8 8.69848865D+00, 8.77258895D+00, 17*0.0D+00, 3.221 / BeS + DATA TQ_BS/ 070820 + 1 1.000000000000, 1.135500149987, 1.352474972840, 2.011150032920, BS + 2 2.209325165169, 2.399749648894, 2.539275083395, 2.680275261854, BS + 3 2.869874912712, 3.034974843933, 3.203825128319, 3.374275127538, BS + 4 3.536425149929, 3.652850108041, 3.776900037095, 3.903375002250, BS + 5 3.999450092368, 4.091549893021, 4.238125094755, 4.312200043550, BS + 6 4.388575042314, 4.489299886104, 4.586024855264, 4.767724970119, BS + 7 5.037400367760, 5.179975308652, 5.321174951451, 5.592649752649, BS + 8 5.810850285277, 5.927524777511, 6.000000000000, 16*0.0D+00/ BS + DATA Q_BS/ 070820 + 1 1.26094606D+00, 1.39200028D+00, 1.60421778D+00, 2.25727096D+00, BS + 2 2.45495052D+00, 2.64566418D+00, 2.78802645D+00, 2.93898032D+00, BS + 3 3.16353670D+00, 3.38604861D+00, 3.64067868D+00, 3.92267620D+00, BS + 4 4.21232192D+00, 4.43674952D+00, 4.70107139D+00, 5.01043328D+00, BS + 5 5.27746477D+00, 5.55695316D+00, 6.02656246D+00, 6.26267615D+00, BS + 6 6.49794523D+00, 6.78949313D+00, 7.04584118D+00, 7.46383182D+00, BS + 7 7.95871140D+00, 8.17820992D+00, 8.37641347D+00, 8.72073147D+00, BS + 8 8.97420240D+00, 9.10404856D+00, 9.18319191D+00, 16*0.0D+00, BS + 9 5.697 / BS + DATA TQ_MgS/ 070820 + 1 1.000000000000, 1.123499977791, 1.321525192782, 1.782499786668, MgS + 2 1.943050133937, 2.089725081096, 2.334125182113, 2.484974678255, MgS + 3 2.615974968656, 2.744125036642, 3.024174767133, 3.285900044371, MgS + 4 3.524849634185, 3.745424969671, 3.867075226302, 3.983724859857, MgS + 5 4.162150301855, 4.296699776413, 4.443774888584, 4.582225391464, MgS + 6 4.938374842048, 5.095850126899, 5.255350060878, 5.563724788310, MgS + 7 5.773474869611, 5.915024949634, 6.000000000000, 20*0.0D+00/ MgS + DATA Q_MgS/ 070820 + 1 1.42094537D+00, 1.54307299D+00, 1.73958089D+00, 2.19891312D+00, MgS + 2 2.35932312D+00, 2.50677540D+00, 2.76382007D+00, 2.94018130D+00, MgS + 3 3.10982139D+00, 3.29189003D+00, 3.74102175D+00, 4.21201514D+00, MgS + 4 4.67715548D+00, 5.14398696D+00, 5.42606368D+00, 5.71469038D+00, MgS + 5 6.17166160D+00, 6.50282582D+00, 6.82949842D+00, 7.09648934D+00, MgS + 6 7.63649186D+00, 7.83484388D+00, 8.02364996D+00, 8.36895284D+00, MgS + 7 8.59428842D+00, 8.74332778D+00, 8.83188056D+00, 20*0.0D+00, MgS + 8 2.211 / MgS + DATA TQ_AlS/ 070820 + 1 1.000000000000, 1.125850023628, 1.328049882424, 1.804324819082, AlS + 2 1.982625076761, 2.143750191011, 2.406775107370, 2.559525314363, AlS + 3 2.724675297365, 2.885675112195, 3.090924995921, 3.362500191897, AlS + 4 3.475700266540, 3.575374883482, 3.719050051669, 3.821449994637, AlS + 5 3.941749976060, 4.056775003926, 4.221824951762, 4.355499656706, AlS + 6 4.526349914942, 4.696299965986, 5.003274746915, 5.150874788713, AlS + 7 5.306300088328, 5.584175173932, 5.801749895775, 5.924225021693, AlS + 8 6.000000000000, 18*0.0D+00/ AlS + DATA Q_AlS/ 070820 + 1 1.70304761D+00, 1.82743722D+00, 2.02802818D+00, 2.50255507D+00, AlS + 2 2.68064964D+00, 2.84241131D+00, 3.11887942D+00, 3.29827967D+00, AlS + 3 3.51607041D+00, 3.75368916D+00, 4.08933739D+00, 4.57902258D+00, AlS + 4 4.79628794D+00, 4.99465276D+00, 5.29762106D+00, 5.53199759D+00, AlS + 5 5.83151967D+00, 6.13915554D+00, 6.59648926D+00, 6.95746019D+00, AlS + 6 7.37783234D+00, 7.73683457D+00, 8.25495321D+00, 8.46331665D+00, AlS + 7 8.66526629D+00, 8.99737346D+00, 9.24065826D+00, 9.37327626D+00, AlS + 8 9.45413632D+00, 18*0.0D+00, 3.386 / AlS + DATA TQ_SiS/ 070820 + 1 1.000000000000, 1.144074961819, 1.375050008939, 1.938675027018, SiS + 2 2.106274803601, 2.257974791479, 2.483499902609, 2.641700062816, SiS + 3 2.876749704798, 3.119299988514, 3.351200188182, 3.576150055446, SiS + 4 3.672974739817, 3.774824647214, 3.861875064243, 3.952250283292, SiS + 5 4.005050092039, 4.055650196765, 4.173599892480, 4.229674581929, SiS + 6 4.306025130630, 4.383249858326, 4.472449856439, 4.562999930570, SiS + 7 4.751974678652, 4.878349765149, 5.023574853872, 5.165874813136, SiS + 8 5.313674796332, 5.592024802233, 5.846724987893, 5.939724626639, SiS + 9 6.000000000000, 14*0.0D+00/ SiS + DATA Q_SiS/ 070820 + 1 1.36719528D+00, 1.50949040D+00, 1.73860838D+00, 2.30038454D+00, SiS + 2 2.46790351D+00, 2.62061013D+00, 2.85812281D+00, 3.04299363D+00, SiS + 3 3.35963027D+00, 3.73957160D+00, 4.14365497D+00, 4.56444009D+00, SiS + 4 4.75344632D+00, 4.96028416D+00, 5.15168697D+00, 5.38143890D+00, SiS + 5 5.53788761D+00, 5.70493510D+00, 6.14258490D+00, 6.35962585D+00, SiS + 6 6.64871862D+00, 6.92436964D+00, 7.21582402D+00, 7.48108936D+00, SiS + 7 7.94604461D+00, 8.20308898D+00, 8.45920465D+00, 8.68004287D+00, SiS + 8 8.88672649D+00, 9.23478264D+00, 9.52461846D+00, 9.62621337D+00, SiS + 9 9.69117333D+00, 14*0.0D+00, 6.344 / SiS + DATA TQ_PS/ 070820 + 1 1.000000000000, 1.110625155617, 1.289724942521, 1.694425167396, PS + 2 1.810599957639, 1.927899785529, 2.080800102610, 2.235974871815, PS + 3 2.463324797826, 2.678950081801, 3.029324857968, 3.380225069137, PS + 4 3.526474934360, 3.663725165040, 3.790999807626, 3.929400193957, PS + 5 4.032925211305, 4.143100042035, 4.305675189604, 4.390575258545, PS + 6 4.480949758763, 4.615874959833, 4.745650018015, 4.939474660177, PS + 7 5.145125440562, 5.269425329645, 5.391825035516, 5.594250099159, PS + 8 5.863999932477, 6.000000000000, 17*0.0D+00/ PS + DATA Q_PS/ 070820 + 1 1.69585598D+00, 1.80098348D+00, 1.97366753D+00, 2.37079528D+00, PS + 2 2.48612754D+00, 2.60407091D+00, 2.76365812D+00, 2.93861496D+00, PS + 3 3.22816673D+00, 3.54184689D+00, 4.12348502D+00, 4.77027978D+00, PS + 4 5.05294181D+00, 5.32451566D+00, 5.58399275D+00, 5.88169309D+00, PS + 5 6.12134868D+00, 6.39447838D+00, 6.81684578D+00, 7.03521874D+00, PS + 6 7.25870728D+00, 7.56701803D+00, 7.82947525D+00, 8.15924977D+00, PS + 7 8.44532269D+00, 8.59817048D+00, 8.74018030D+00, 8.96461635D+00, PS + 8 9.25305299D+00, 9.39559962D+00, 17*0.0D+00, 4.274 / PS + DATA TQ_CaS/ 070820 + 1 1.000000000000, 1.127750058032, 1.331299960803, 1.784799831926, CaS + 2 1.926349963439, 2.059400301044, 2.396225244906, 2.570574823885, CaS + 3 2.746450199409, 3.003824862119, 3.314499671670, 3.434700344482, CaS + 4 3.549100004819, 3.785274899140, 3.904449826483, 4.018975255073, CaS + 5 4.194649759092, 4.326500123487, 4.484324778947, 4.633374870756, CaS + 6 4.976375158879, 5.127099633724, 5.284299958713, 5.574499900865, CaS + 7 5.792974648388, 5.921574816858, 6.000000000000, 20*0.0D+00/ CaS + DATA Q_CaS/ 070820 + 1 1.59957069D+00, 1.72639061D+00, 1.92893181D+00, 2.38140866D+00, CaS + 2 2.52300464D+00, 2.65720831D+00, 3.02477262D+00, 3.24872735D+00, CaS + 3 3.50406981D+00, 3.92544202D+00, 4.49142090D+00, 4.72373111D+00, CaS + 4 4.95213643D+00, 5.46097386D+00, 5.74818321D+00, 6.04460514D+00, CaS + 5 6.51710434D+00, 6.86006638D+00, 7.23127995D+00, 7.53364965D+00, CaS + 6 8.08094683D+00, 8.27971457D+00, 8.47273242D+00, 8.80629497D+00, CaS + 7 9.04504680D+00, 9.18215604D+00, 9.26479364D+00, 20*0.0D+00, CaS + 8 3.416 / CaS + DATA TQ_ScS/ 070820 + 1 1.000000000000, 1.132975182043, 1.350249921316, 1.804874832569, ScS + 2 1.966900195972, 2.117175220686, 2.364174914340, 2.509675175154, ScS + 3 2.651950033877, 2.787500384878, 3.024174767133, 3.303625012611, ScS + 4 3.422624696619, 3.531425038023, 3.789650036220, 3.916249761337, ScS + 5 4.029924747897, 4.204300042770, 4.335999876675, 4.502199637821, ScS + 6 4.659199989571, 4.974675318052, 5.131024944609, 5.298549879549, ScS + 7 5.586274824523, 5.845800141300, 5.939224709317, 6.000000000000, ScS + 8 19*0.0D+00/ ScS + DATA Q_ScS/ 070820 + 1 1.89875620D+00, 2.03075759D+00, 2.24696279D+00, 2.70052049D+00, ScS + 2 2.86243545D+00, 3.01343296D+00, 3.27281728D+00, 3.44215389D+00, ScS + 3 3.62569719D+00, 3.81841781D+00, 4.19312992D+00, 4.68406887D+00, ScS + 4 4.90518529D+00, 5.11362259D+00, 5.64435786D+00, 5.93050306D+00, ScS + 5 6.20221886D+00, 6.63138278D+00, 6.94600802D+00, 7.31016634D+00, ScS + 6 7.61368983D+00, 8.12036841D+00, 8.33412088D+00, 8.54491751D+00, ScS + 7 8.87793174D+00, 9.15940370D+00, 9.25804774D+00, 9.32166692D+00, ScS + 8 19*0.0D+00, 4.906 / ScS + DATA TQ_TiS/ 070820 + 1 1.000000000000, 1.089475150553, 1.201549842329, 1.331999974742, TiS + 2 1.534174842546, 1.702749874969, 1.866224811971, 2.040374906019, TiS + 3 2.186200197371, 2.312475016637, 2.476100189864, 2.625274954355, TiS + 4 2.882674734116, 3.102000034240, 3.301874875101, 3.418299722179, TiS + 5 3.526574956495, 3.754625030953, 3.888249967730, 4.011000070713, TiS + 6 4.203450184669, 4.340874999418, 4.484149808738, 4.618200182854, TiS + 7 4.987150106352, 5.137324826301, 5.297249706749, 5.582600440331, TiS + 8 5.834875046776, 6.000000000000, 17*0.0D+00/ TiS + DATA Q_TiS/ 070820 + 1 1.86822166D+00, 1.95232660D+00, 2.05915209D+00, 2.18578288D+00, TiS + 2 2.39177844D+00, 2.58177833D+00, 2.78775132D+00, 3.02685873D+00, TiS + 3 3.23504375D+00, 3.41805249D+00, 3.66074854D+00, 3.89162393D+00, TiS + 4 4.31854283D+00, 4.71003709D+00, 5.08529337D+00, 5.31147243D+00, TiS + 5 5.52821247D+00, 6.01895068D+00, 6.33940549D+00, 6.65793105D+00, TiS + 6 7.17972392D+00, 7.53587465D+00, 7.86740046D+00, 8.13400827D+00, TiS + 7 8.69028953D+00, 8.87181146D+00, 9.05297420D+00, 9.36214642D+00, TiS + 8 9.62798593D+00, 9.79939081D+00, 17*0.0D+00, 4.279 / TiS + DATA TQ_CrS/ 070820 + 1 1.000000000000, 1.300700060088, 1.850649915324, 2.116675113850, CrS + 2 2.261050049035, 2.490199824639, 2.639800297671, 2.792974641935, CrS + 3 3.298874951156, 3.528250031802, 3.769225295452, 3.890350297296, CrS + 4 4.009275081105, 4.339675068625, 4.510000229761, 4.675100189429, CrS + 5 4.851250170731, 5.101050194076, 5.326050035644, 5.585125013815, CrS + 6 5.808525114678, 5.926549929076, 6.000000000000, 24*0.0D+00/ CrS + DATA Q_CrS/ 070820 + 1 1.54086976D+00, 1.83946468D+00, 2.38790347D+00, 2.65416814D+00, CrS + 2 2.80140570D+00, 3.05286280D+00, 3.23854562D+00, 3.45062674D+00, CrS + 3 4.29051526D+00, 4.72299439D+00, 5.20949515D+00, 5.46998141D+00, CrS + 4 5.73468958D+00, 6.47241241D+00, 6.82463859D+00, 7.13408007D+00, CrS + 5 7.42818660D+00, 7.79134040D+00, 8.07916200D+00, 8.38128633D+00, CrS + 6 8.62633720D+00, 8.75208975D+00, 8.82940358D+00, 24*0.0D+00, CrS + 7 3.374 / CrS + DATA TQ_CuS/ 070820 + 1 1.000000000000, 1.096699836590, 1.252275061566, 1.692675115283, CuS + 2 1.822475250209, 1.959375033160, 2.076975229630, 2.227749902995, CuS + 3 2.327125257811, 2.436325179385, 2.574124966500, 2.764200179270, CuS + 4 2.922124722605, 3.103424793974, 3.290149948136, 3.472699877482, CuS + 5 3.735224703373, 3.848725103802, 3.962649637055, 4.137299841677, CuS + 6 4.264650263702, 4.372125334216, 4.479199687264, 4.648274900381, CuS + 7 4.869050058906, 5.041699689860, 5.234999657221, 5.499525094491, CuS + 8 5.728374832890, 5.898674852935, 6.000000000000, 16*0.0D+00/ CuS + DATA Q_CuS/ 070820 + 1 1.88205231D+00, 1.97562550D+00, 2.12742065D+00, 2.56222222D+00, CuS + 2 2.69128988D+00, 2.82858293D+00, 2.95011528D+00, 3.11932702D+00, CuS + 3 3.24496959D+00, 3.39950054D+00, 3.61909449D+00, 3.95760828D+00, CuS + 4 4.25877159D+00, 4.61651839D+00, 4.99265490D+00, 5.36631793D+00, CuS + 5 5.92164347D+00, 6.17432674D+00, 6.43586841D+00, 6.83918702D+00, CuS + 6 7.12038377D+00, 7.34058713D+00, 7.54060335D+00, 7.81692745D+00, CuS + 7 8.12094068D+00, 8.33165552D+00, 8.55296938D+00, 8.84218542D+00, CuS + 8 9.08451436D+00, 9.26160151D+00, 9.36598306D+00, 16*0.0D+00, CuS + 9 2.796 / CuS + DATA TQ_GeS/ 070820 + 1 1.000000000000, 1.138599840225, 1.362625160538, 1.851099921023, GeS + 2 2.003974901572, 2.146250235652, 2.363175073177, 2.501624728420, GeS + 3 2.680200274529, 2.857425068923, 3.164700000042, 3.481874950945, GeS + 4 3.613300050329, 3.735824827240, 3.845600169103, 3.961874714208, GeS + 5 4.057749932010, 4.159549922143, 4.299975204610, 4.373025325652, GeS + 6 4.452575328537, 4.599300243124, 4.742875236297, 5.047999765184, GeS + 7 5.195099724633, 5.339800101963, 5.605574681342, 5.847099925701, GeS + 8 5.940349655064, 6.000000000000, 17*0.0D+00/ GeS + DATA Q_GeS/ 070820 + 1 1.57594567D+00, 1.71348945D+00, 1.93639049D+00, 2.42379824D+00, GeS + 2 2.57667316D+00, 2.71999192D+00, 2.94820510D+00, 3.10816206D+00, GeS + 3 3.33936826D+00, 3.59878307D+00, 4.10977402D+00, 4.69646922D+00, GeS + 4 4.95299371D+00, 5.19933282D+00, 5.42836781D+00, 5.68666252D+00, GeS + 5 5.91957231D+00, 6.19012610D+00, 6.58743875D+00, 6.79291629D+00, GeS + 6 7.00756993D+00, 7.36648598D+00, 7.66723929D+00, 8.17400448D+00, GeS + 7 8.37587017D+00, 8.55861508D+00, 8.86909915D+00, 9.13439294D+00, GeS + 8 9.23406570D+00, 9.29721262D+00, 17*0.0D+00, 5.476 / GeS + DATA TQ_AsS/ 070820 + 1 1.000000000000, 1.150675113659, 1.414649943354, 1.854224984004, AsS + 2 2.005125102688, 2.148924797364, 2.356374833867, 2.498175288810, AsS + 3 2.653325008918, 2.805675183831, 3.094825232240, 3.408950019304, AsS + 4 3.526099851356, 3.645725319634, 3.752949673628, 3.870975094666, AsS + 5 3.987675178250, 4.099425270156, 4.275099645999, 4.403649962554, AsS + 6 4.542674565592, 4.671299865470, 5.008849983610, 5.159824863799, AsS + 7 5.312549985976, 5.588574850450, 5.821174944394, 5.931450063456, AsS + 8 6.000000000000, 18*0.0D+00/ AsS + DATA Q_AsS/ 070820 + 1 2.19375155D+00, 2.33995394D+00, 2.59901731D+00, 3.03490357D+00, AsS + 2 3.18535317D+00, 3.33001525D+00, 3.54823846D+00, 3.71207462D+00, AsS + 3 3.91155211D+00, 4.12987655D+00, 4.59924874D+00, 5.17073457D+00, AsS + 4 5.39641228D+00, 5.63405801D+00, 5.85567581D+00, 6.11479269D+00, AsS + 5 6.39353188D+00, 6.68303159D+00, 7.16047916D+00, 7.49586293D+00, AsS + 6 7.81995261D+00, 8.07769922D+00, 8.60044395D+00, 8.79075873D+00, AsS + 7 8.97042761D+00, 9.27803366D+00, 9.52749653D+00, 9.64362157D+00, AsS + 8 9.71524442D+00, 18*0.0D+00, 3.876 / AsS + DATA TQ_SeS/ 070820 + 1 1.000000000000, 1.154975199169, 1.514149844284, 1.686774967158, SeS + 2 1.878475080888, 2.030974937602, 2.267124997347, 2.606824938261, SeS + 3 2.819549777406, 3.053324950047, 3.320024703276, 3.472224879505, SeS + 4 3.613849964271, 3.737675144455, 3.871075115354, 3.974375251634, SeS + 5 4.086049868657, 4.243850099894, 4.325324873211, 4.412325344433, SeS + 6 4.547174730867, 4.679150123866, 4.865574892413, 5.059000208552, SeS + 7 5.201500142828, 5.343724992460, 5.567300079925, 5.856499854301, SeS + 8 6.000000000000, 18*0.0D+00/ SeS + DATA Q_SeS/ 070820 + 1 2.07030938D+00, 2.22416962D+00, 2.58194741D+00, 2.75515049D+00, SeS + 2 2.95417545D+00, 3.12489167D+00, 3.41941823D+00, 3.90934313D+00, SeS + 3 4.25628495D+00, 4.66826368D+00, 5.16836600D+00, 5.46525301D+00, SeS + 4 5.74870724D+00, 6.00382923D+00, 6.29247118D+00, 6.53288739D+00, SeS + 5 6.81290822D+00, 7.22953245D+00, 7.44221865D+00, 7.65970595D+00, SeS + 6 7.96858833D+00, 8.23361675D+00, 8.54972392D+00, 8.82244909D+00, SeS + 7 9.00005219D+00, 9.16566756D+00, 9.41311033D+00, 9.72113003D+00, SeS + 8 9.87088957D+00, 18*0.0D+00, 3.849 / SeS + DATA TQ_SrS/ 070820 + 1 1.000000000000, 1.331824971257, 1.734525127089, 1.869449873991, SrS + 2 1.996624927819, 2.313674804704, 2.490774946022, 2.668324726741, SrS + 3 2.969500162522, 3.292774603802, 3.555600210253, 3.797574675980, SrS + 4 3.924800146705, 4.053349946027, 4.258599930061, 4.377524591647, SrS + 5 4.505025103068, 4.627074658431, 4.823075139799, 4.962124693452, SrS + 6 5.115949971234, 5.266500093234, 5.565424664854, 5.770975278432, SrS + 7 5.913675178773, 6.000000000000, 21*0.0D+00/ SrS + DATA Q_SrS/ 070820 + 1 1.76355357D+00, 2.09405925D+00, 2.49613322D+00, 2.63119979D+00, SrS + 2 2.75972227D+00, 3.10574136D+00, 3.33211798D+00, 3.58901728D+00, SrS + 3 4.08527296D+00, 4.67992550D+00, 5.19887028D+00, 5.71279485D+00, SrS + 4 6.00629657D+00, 6.32047352D+00, 6.83601976D+00, 7.12184062D+00, SrS + 5 7.40287773D+00, 7.64291438D+00, 7.97513715D+00, 8.18118181D+00, SrS + 6 8.39009560D+00, 8.58104749D+00, 8.93343486D+00, 9.16148737D+00, SrS + 7 9.31512147D+00, 9.40663791D+00, 21*0.0D+00, 3.456 / SrS + DATA TQ_YS/ 070820 + 1 1.000000000000, 1.347474858370, 1.750199993599, 1.909599823036, YS + 2 2.055550210450, 2.294700014269, 2.434250248303, 2.590300109457, YS + 3 2.733549888462, 3.048574882199, 3.268475131731, 3.386749923193, YS + 4 3.494175035003, 3.656450029684, 3.762774856416, 3.872100327402, YS + 5 3.981374833016, 4.126899680696, 4.288500199742, 4.472874925984, YS + 6 4.651925043512, 4.963474828509, 5.120224939282, 5.296149891978, YS + 7 5.583700254275, 5.838674863188, 5.936700127090, 6.000000000000, YS + 8 19*0.0D+00/ YS + DATA Q_YS/ 070820 + 1 2.06277603D+00, 2.40886180D+00, 2.81090421D+00, 2.97024797D+00, YS + 2 3.11698707D+00, 3.36805674D+00, 3.52965772D+00, 3.73039026D+00, YS + 3 3.93475615D+00, 4.44345705D+00, 4.83409251D+00, 5.05258245D+00, YS + 4 5.25584620D+00, 5.57614596D+00, 5.80002460D+00, 6.04496378D+00, YS + 5 6.30304595D+00, 6.65678494D+00, 7.04231550D+00, 7.44796857D+00, YS + 6 7.79539275D+00, 8.29923479D+00, 8.51603165D+00, 8.73935106D+00, YS + 7 9.07399862D+00, 9.35164049D+00, 9.45543932D+00, 9.52183829D+00, YS + 8 19*0.0D+00, 5.426 / YS + DATA TQ_SnS/ 070820 + 1 1.000000000000, 1.371524926496, 1.798000144057, 1.949499890314, SnS + 2 2.089224975517, 2.289774985578, 2.438774777720, 2.660299922702, SnS + 3 2.872300368777, 3.153000076892, 3.427049855371, 3.555800176383, SnS + 4 3.682399891709, 3.776399927095, 3.893900230838, 3.977874908857, SnS + 5 4.065799739455, 4.207400438402, 4.279149882262, 4.357525055577, SnS + 6 4.443799884406, 4.532225222144, 4.713999947854, 4.856274818820, SnS + 7 5.008774968055, 5.161425139725, 5.307074955138, 5.587574638763, SnS + 8 5.841499884104, 5.937824940813, 6.000000000000, 16*0.0D+00/ SnS + DATA Q_SnS/ 070820 + 1 1.70939257D+00, 2.07929870D+00, 2.50507766D+00, 2.65664656D+00, SnS + 2 2.79765255D+00, 3.00908673D+00, 3.18171197D+00, 3.47495636D+00, SnS + 3 3.79831645D+00, 4.27903904D+00, 4.78998279D+00, 5.04124912D+00, SnS + 4 5.29671144D+00, 5.49633866D+00, 5.77080254D+00, 5.99350051D+00, SnS + 5 6.25277931D+00, 6.70351126D+00, 6.93163055D+00, 7.17087144D+00, SnS + 6 7.41702925D+00, 7.64821155D+00, 8.05835595D+00, 8.32748909D+00, SnS + 7 8.57786683D+00, 8.79985600D+00, 8.99283083D+00, 9.33104585D+00, SnS + 8 9.61409772D+00, 9.71787379D+00, 9.78408284D+00, 16*0.0D+00, SnS + 9 4.786 / SnS + DATA TQ_TeS/ 070820 + 1 1.000000000000, 1.364599846834, 1.790124975528, 1.936874999487, TeS + 2 2.073675032226, 2.413150272332, 2.618225174523, 2.810200383053, TeS + 3 3.069999694517, 3.363025098885, 3.486124889543, 3.614174913419, TeS + 4 3.707100358932, 3.816624921246, 3.898599847146, 3.985049659941, TeS + 5 4.125999824935, 4.196850096691, 4.274074782467, 4.359774689243, TeS + 6 4.447775172554, 4.629975126586, 4.758599931942, 4.899949606953, TeS + 7 5.051524933289, 5.205199976671, 5.660725007605, 5.870600016915, TeS + 8 5.949249940070, 6.000000000000, 17*0.0D+00/ TeS + DATA Q_TeS/ 070820 + 1 1.72449499D+00, 2.08755089D+00, 2.51239592D+00, 2.65922565D+00, TeS + 2 2.79728943D+00, 3.16901694D+00, 3.43686098D+00, 3.72352346D+00, TeS + 3 4.15876610D+00, 4.69785599D+00, 4.93617085D+00, 5.19184270D+00, TeS + 4 5.38538160D+00, 5.63115454D+00, 5.83503535D+00, 6.07071027D+00, TeS + 5 6.48138754D+00, 6.68680615D+00, 6.90193438D+00, 7.12592211D+00, TeS + 6 7.33823255D+00, 7.72505316D+00, 7.96359657D+00, 8.20176434D+00, TeS + 7 8.43616378D+00, 8.65636243D+00, 9.23300854D+00, 9.47199131D+00, TeS + 8 9.55869451D+00, 9.61397438D+00, 17*0.0D+00, 3.415 / TeS + DATA TQ_BaS/ 070820 + 1 1.000000000000, 1.348699886240, 1.726749952094, 1.868374854384, BaS + 2 1.999499989061, 2.179125120783, 2.325900004870, 2.554700235589, BaS + 3 2.789125120442, 3.030824919618, 3.256399873980, 3.358324944167, BaS + 4 3.457725429500, 3.589049955732, 3.661600192121, 3.730349632597, BaS + 5 3.794524985632, 3.896925126791, 3.980549664589, 4.063949757317, BaS + 6 4.145550361864, 4.248050350373, 4.355599676853, 4.569074841679, BaS + 7 4.723925160620, 4.893900224302, 5.061275206004, 5.229774584545, BaS + 8 5.551449941167, 5.861725025133, 5.944749734512, 6.000000000000, BaS + 9 15*0.0D+00/ BaS + DATA Q_BaS/ 070820 + 1 1.83070475D+00, 2.17823928D+00, 2.55579981D+00, 2.69761002D+00, BaS + 2 2.83032176D+00, 3.02017846D+00, 3.18979704D+00, 3.49236519D+00, BaS + 3 3.85241216D+00, 4.26683979D+00, 4.68251877D+00, 4.87799321D+00, BaS + 4 5.07526788D+00, 5.35920892D+00, 5.53788575D+00, 5.72674876D+00, BaS + 5 5.91984527D+00, 6.25116809D+00, 6.52884077D+00, 6.80041256D+00, BaS + 6 7.05434802D+00, 7.35175893D+00, 7.63563420D+00, 8.11621033D+00, BaS + 7 8.40545790D+00, 8.67941191D+00, 8.91709676D+00, 9.13435936D+00, BaS + 8 9.51144819D+00, 9.84866993D+00, 9.93630281D+00, 9.99418315D+00, BaS + 9 15*0.0D+00, 4.286 / BaS + DATA TQ_LaS/ 070820 + 1 1.000000000000, 1.363150077148, 1.779800213872, 1.923775158812, LaS + 2 2.058625136265, 2.393850210488, 2.579574998470, 2.768100050127, LaS + 3 3.039775016587, 3.206150165431, 3.365724905152, 3.495875075718, LaS + 4 3.613175069887, 3.884875212876, 4.027400131954, 4.152300100269, LaS + 5 4.251124816633, 4.352449987699, 4.484399766180, 4.602299993600, LaS + 6 4.717774777679, 5.069199829390, 5.206975333248, 5.354874554310, LaS + 7 5.614624842190, 5.863550010936, 6.000000000000, 20*0.0D+00/ LaS + DATA Q_LaS/ 070820 + 1 2.07819211D+00, 2.43998044D+00, 2.85603797D+00, 3.00010089D+00, LaS + 2 3.13617087D+00, 3.50223678D+00, 3.74175728D+00, 4.01814394D+00, LaS + 3 4.46749814D+00, 4.76552807D+00, 5.06368981D+00, 5.31497796D+00, LaS + 4 5.54907964D+00, 6.13886280D+00, 6.48692549D+00, 6.81644752D+00, LaS + 5 7.08844640D+00, 7.36756540D+00, 7.71244391D+00, 7.98913866D+00, LaS + 6 8.22679703D+00, 8.78219573D+00, 8.95641540D+00, 9.13056448D+00, LaS + 7 9.41993534D+00, 9.68692077D+00, 9.83044497D+00, 20*0.0D+00, LaS + 8 5.887 / LaS + DATA TQ_PbS/ 070820 + 1 1.000000000000, 1.364024938165, 1.765349877428, 1.911499884737, PbS + 2 2.046749777288, 2.232975015755, 2.382599726902, 2.618975047616, PbS + 3 2.856324825554, 3.108099982728, 3.348500075645, 3.470875105370, PbS + 4 3.589750106050, 3.670000059230, 3.800600086742, 3.877824644984, PbS + 5 3.956300213476, 4.110649799319, 4.185100409729, 4.266175150747, PbS + 6 4.361675007766, 4.460374986729, 4.659799895676, 4.808675131721, PbS + 7 4.968624975463, 5.126199787082, 5.278175044846, 5.574999821714, PbS + 8 5.851600110917, 5.941399876756, 6.000000000000, 16*0.0D+00/ PbS + DATA Q_PbS/ 070820 + 1 1.77960797D+00, 2.14227949D+00, 2.54303867D+00, 2.68932852D+00, PbS + 2 2.82607088D+00, 3.02274466D+00, 3.19593921D+00, 3.51030481D+00, PbS + 3 3.87773044D+00, 4.31323480D+00, 4.76120603D+00, 4.99951928D+00, PbS + 4 5.24035077D+00, 5.41255507D+00, 5.72560699D+00, 5.93903917D+00, PbS + 5 6.17919597D+00, 6.69196705D+00, 6.93968784D+00, 7.19868382D+00, PbS + 6 7.48321967D+00, 7.75091836D+00, 8.21193911D+00, 8.49653630D+00, PbS + 7 8.75972661D+00, 8.98808634D+00, 9.18817438D+00, 9.54296129D+00, PbS + 8 9.84830205D+00, 9.94424589D+00, 1.00062427D+01, 16*0.0D+00, PbS + 9 4.076 / PbS + DATA TQ_BiS/ 070820 + 1 1.000000000000, 1.109450123261, 1.279075197523, 1.756800155838, BiS + 2 1.891874908146, 2.017249969167, 2.336999709109, 2.505649995956, BiS + 3 2.674750130171, 2.937849930183, 3.096525015674, 3.255899955439, BiS + 4 3.373325276986, 3.494000064643, 3.601375157001, 3.723525062237, BiS + 5 3.834800078673, 3.940274661280, 4.107049968517, 4.244225037370, BiS + 6 4.405249780166, 4.554625225964, 4.922474654366, 5.080900118365, BiS + 7 5.251199788189, 5.520800317615, 5.803424967686, 5.924200016426, BiS + 8 6.000000000000, 18*0.0D+00/ BiS + DATA Q_BiS/ 070820 + 1 2.40220890D+00, 2.50958230D+00, 2.67686714D+00, 3.15138394D+00, BiS + 2 3.28628164D+00, 3.41275136D+00, 3.76141688D+00, 3.97644138D+00, BiS + 3 4.21930588D+00, 4.64622822D+00, 4.92688578D+00, 5.22249842D+00, BiS + 4 5.44810546D+00, 5.68760113D+00, 5.91024137D+00, 6.18177947D+00, BiS + 5 6.45365989D+00, 6.73422404D+00, 7.20075476D+00, 7.57067571D+00, BiS + 6 7.95520076D+00, 8.25435873D+00, 8.80445062D+00, 8.99441071D+00, BiS + 7 9.18582474D+00, 9.47667542D+00, 9.77350787D+00, 9.89859409D+00, BiS + 8 9.97665925D+00, 18*0.0D+00, 3.216 / BiS + DATA TQ_LiCl/ 070820 + 1 1.000000000000, 1.064500046996, 1.164599963499, 1.448325099144, LiCl + 2 1.960775070286, 2.096000100556, 2.224875366282, 2.537750348511, LiCl + 3 2.724575277238, 2.898699831470, 3.117000189395, 3.320624831207, LiCl + 4 3.508599933336, 3.677824823114, 3.765325277491, 3.848650088173, LiCl + 5 3.978299837547, 4.072550227980, 4.169499981402, 4.265625238774, LiCl + 6 4.433875174298, 4.616500092541, 4.833975223661, 4.928775049368, LiCl + 7 5.024224749840, 5.209525130021, 5.267599950306, 5.325374891881, LiCl + 8 5.512399805313, 5.589900130935, 5.674750138733, 5.780999931394, LiCl + 9 5.877249631645, 5.952350302825, 5.981374835708, 6.000000000000, LiCl + A 11*0.0D+00/ LiCl + DATA Q_LiCl/ 070820 + 1 1.01006999D+00, 1.07254410D+00, 1.17004621D+00, 1.44900583D+00, LiCl + 2 1.95812541D+00, 2.09333454D+00, 2.22371637D+00, 2.56744994D+00, LiCl + 3 2.80974098D+00, 3.06648856D+00, 3.42720955D+00, 3.79684496D+00, LiCl + 4 4.16402518D+00, 4.51924171D+00, 4.71419527D+00, 4.90635777D+00, LiCl + 5 5.20960301D+00, 5.42361861D+00, 5.63035979D+00, 5.81831351D+00, LiCl + 6 6.10610370D+00, 6.37091302D+00, 6.64722369D+00, 6.76081268D+00, LiCl + 7 6.87561669D+00, 7.13493362D+00, 7.23814506D+00, 7.35387139D+00, LiCl + 8 7.78755384D+00, 7.97251677D+00, 8.16702299D+00, 8.39362194D+00, LiCl + 9 8.58146936D+00, 8.71718896D+00, 8.76729515D+00, 8.79880087D+00, LiCl + A 11*0.0D+00, 4.804 / LiCl + DATA TQ_BeCl/ 070820 + 1 1.000000000000, 1.066600096237, 1.169375052706, 1.454974922236, BeCl + 2 1.928699800581, 2.222499835584, 2.386300005337, 2.641425107709, BeCl + 3 2.808900184121, 2.979649600701, 3.222399867697, 3.451800176973, BeCl + 4 3.560425335100, 3.670225021001, 3.876474744015, 3.974900365809, BeCl + 5 4.077800288859, 4.218099853640, 4.293324703272, 4.371275149374, BeCl + 6 4.462424640207, 4.548674923465, 4.709125190975, 4.973600088150, BeCl + 7 5.126249778562, 5.276724997810, 5.486299940517, 5.697525224707, BeCl + 8 5.883024813722, 5.954450021741, 6.000000000000, 16*0.0D+00/ BeCl + DATA Q_BeCl/ 070820 + 1 1.29785498D+00, 1.36229840D+00, 1.46233734D+00, 1.74303129D+00, BeCl + 2 2.21339515D+00, 2.50687878D+00, 2.67341806D+00, 2.95476015D+00, BeCl + 3 3.16747324D+00, 3.41252268D+00, 3.80674451D+00, 4.22058678D+00, BeCl + 4 4.42888703D+00, 4.64805840D+00, 5.09462260D+00, 5.33264319D+00, BeCl + 5 5.60051291D+00, 5.98290479D+00, 6.18662742D+00, 6.39096084D+00, BeCl + 6 6.61703141D+00, 6.81597064D+00, 7.14683031D+00, 7.60156644D+00, BeCl + 7 7.82853935D+00, 8.03496179D+00, 8.30100004D+00, 8.55041247D+00, BeCl + 8 8.75838713D+00, 8.83639633D+00, 8.88565158D+00, 16*0.0D+00, BeCl + 9 3.829 / BeCl + DATA TQ_BCl/ 070820 + 1 1.000000000000, 1.130650134194, 1.343225076987, 1.962675105595, BCl + 2 2.130749971755, 2.285099874191, 2.538350244203, 2.690999797443, BCl + 3 2.867625268220, 3.039550051683, 3.239849800199, 3.365699899766, BCl + 4 3.484524739278, 3.581050154392, 3.669399938818, 3.868950070949, BCl + 5 3.959050208889, 4.048999973065, 4.199974809199, 4.275524737281, BCl + 6 4.358399913114, 4.444949692234, 4.534075000703, 4.713924931673, BCl + 7 4.853649768060, 5.003599813464, 5.156975150413, 5.301949854791, BCl + 8 5.585000034390, 5.837549631591, 5.936400176792, 6.000000000000, BCl + 9 15*0.0D+00/ BCl + DATA Q_BCl/ 070820 + 1 1.02319202D+00, 1.15014388D+00, 1.35865842D+00, 1.97336475D+00, BCl + 2 2.14110192D+00, 2.29610143D+00, 2.56257141D+00, 2.74185477D+00, BCl + 3 2.97597800D+00, 3.23303370D+00, 3.56522278D+00, 3.78932285D+00, BCl + 4 4.01061134D+00, 4.19769362D+00, 4.37669223D+00, 4.83253112D+00, BCl + 5 5.07465503D+00, 5.34030400D+00, 5.81554964D+00, 6.05184237D+00, BCl + 6 6.30024804D+00, 6.54273813D+00, 6.77202779D+00, 7.17308595D+00, BCl + 7 7.43601962D+00, 7.68235991D+00, 7.90626475D+00, 8.09923516D+00, BCl + 8 8.44166997D+00, 8.72357076D+00, 8.83011977D+00, 8.89784629D+00, BCl + 9 15*0.0D+00, 5.319 / BCl + DATA TQ_NaCl/ 070820 + 1 1.000000000000, 1.237775131554, 1.697350241802, 1.908899808788, NaCl + 2 2.245825054256, 2.376574738782, 2.512299842927, 3.069699745579, NaCl + 3 3.310075397630, 3.507899788401, 3.646375208447, 3.776274899595, NaCl + 4 3.956200191811, 4.031250009404, 4.116400064935, 4.239724837161, NaCl + 5 4.350950221881, 4.560650308331, 4.711524791026, 4.918649795189, NaCl + 6 5.120424982623, 5.626924666926, 5.854549604042, 6.000000000000, NaCl + 7 23*0.0D+00/ NaCl + DATA Q_NaCl/ 070820 + 1 1.50961540D+00, 1.74550876D+00, 2.20351671D+00, 2.41554958D+00, NaCl + 2 2.77539581D+00, 2.93525235D+00, 3.11831750D+00, 4.03881554D+00, NaCl + 3 4.49899717D+00, 4.90261728D+00, 5.20190604D+00, 5.49730763D+00, NaCl + 4 5.91735511D+00, 6.08722581D+00, 6.27016300D+00, 6.51139622D+00, NaCl + 5 6.70359957D+00, 7.01081296D+00, 7.20147830D+00, 7.44205281D+00, NaCl + 6 7.66507495D+00, 8.20223747D+00, 8.43688367D+00, 8.58540872D+00, NaCl + 7 23*0.0D+00, 4.219 / NaCl + DATA TQ_MgCl/ 070820 + 1 1.000000000000, 1.117999844328, 1.307174886581, 1.738375049810, MgCl + 2 1.895724993691, 2.039750011432, 2.271900132831, 2.411025068923, MgCl + 3 2.573025148872, 2.730174594001, 2.982049977873, 3.263975123614, MgCl + 4 3.391525089477, 3.514450215621, 3.752249618585, 3.863325061291, MgCl + 5 3.978724766236, 4.128999910823, 4.297899730409, 4.468374931692, MgCl + 6 4.620249924604, 4.969875227466, 5.115724924003, 5.274224754644, MgCl + 7 5.568025034209, 5.782750218511, 5.917499535993, 6.000000000000, MgCl + 8 19*0.0D+00/ MgCl + DATA Q_MgCl/ 070820 + 1 1.76035881D+00, 1.87715382D+00, 2.06497620D+00, 2.49468713D+00, MgCl + 2 2.65191373D+00, 2.79680651D+00, 3.04100326D+00, 3.20248121D+00, MgCl + 3 3.41216962D+00, 3.63976442D+00, 4.04963448D+00, 4.56041232D+00, MgCl + 4 4.80620510D+00, 5.05178833D+00, 5.56074848D+00, 5.82094560D+00, MgCl + 5 6.10743194D+00, 6.49316471D+00, 6.91561510D+00, 7.30309634D+00, MgCl + 6 7.60516541D+00, 8.16472508D+00, 8.36059060D+00, 8.55910986D+00, MgCl + 7 8.90176088D+00, 9.13843754D+00, 9.28289355D+00, 9.37014235D+00, MgCl + 8 19*0.0D+00, 3.187 / MgCl + DATA TQ_AlCl/ 070820 + 1 1.000000000000, 1.126575035636, 1.328524895211, 1.794350057408, AlCl + 2 1.944450151494, 2.083125358412, 2.283800052761, 2.429150115086, AlCl + 3 2.635125220582, 2.850450305927, 3.098550075030, 3.392099988341, AlCl + 4 3.515175300047, 3.633024808774, 3.739599830070, 3.861750037592, AlCl + 5 3.953375193136, 4.050300138382, 4.191699935936, 4.265625238774, AlCl + 6 4.347524862251, 4.434075216989, 4.522724980194, 4.704949936925, AlCl + 7 4.993750083448, 5.300600077384, 5.584600102047, 5.838624852895, AlCl + 8 5.936750118807, 6.000000000000, 17*0.0D+00/ AlCl + DATA Q_AlCl/ 070820 + 1 1.46127605D+00, 1.58657686D+00, 1.78713798D+00, 2.25151050D+00, AlCl + 2 2.40160936D+00, 2.54153820D+00, 2.75317621D+00, 2.92153888D+00, AlCl + 3 3.19251925D+00, 3.51882852D+00, 3.94130069D+00, 4.49015816D+00, AlCl + 4 4.73389409D+00, 4.97596761D+00, 5.20582642D+00, 5.49176005D+00, AlCl + 5 5.72969093D+00, 6.00490530D+00, 6.43177006D+00, 6.65432234D+00, AlCl + 6 6.89204069D+00, 7.12855106D+00, 7.35280834D+00, 7.75716711D+00, AlCl + 7 8.27121108D+00, 8.70691614D+00, 9.05345097D+00, 9.33808081D+00, AlCl + 8 9.44406071D+00, 9.51152154D+00, 17*0.0D+00, 5.207 / AlCl + DATA TQ_SiCl/ 070820 + 1 1.000000000000, 1.080799941984, 1.210750043071, 1.484725134962, SiCl + 2 1.686374958267, 1.899700075725, 2.068025032791, 2.441299854858, SiCl + 3 2.656024942268, 2.996200149671, 3.309625329303, 3.461724753973, SiCl + 4 3.604224669911, 3.731124797435, 3.863625011761, 3.960974873821, SiCl + 5 4.064699622734, 4.217324757505, 4.293474735972, 4.375374926603, SiCl + 6 4.537525383304, 4.695999903632, 5.008699952501, 5.146975135969, SiCl + 7 5.308950184772, 5.512374809515, 5.748150304929, 5.899174769739, SiCl + 8 6.000000000000, 18*0.0D+00/ SiCl + DATA Q_SiCl/ 070820 + 1 1.75717111D+00, 1.83439351D+00, 1.95981524D+00, 2.22774898D+00, SiCl + 2 2.42778751D+00, 2.64871049D+00, 2.83964058D+00, 3.33452795D+00, SiCl + 3 3.66479925D+00, 4.24973817D+00, 4.83998972D+00, 5.14067842D+00, SiCl + 4 5.43125600D+00, 5.69980027D+00, 5.99695541D+00, 6.23276203D+00, SiCl + 5 6.50347982D+00, 6.92423689D+00, 7.13281588D+00, 7.34923113D+00, SiCl + 6 7.74296053D+00, 8.07859365D+00, 8.61659909D+00, 8.81647229D+00, SiCl + 7 9.03161739D+00, 9.28154953D+00, 9.55217747D+00, 9.71814119D+00, SiCl + 8 9.82660189D+00, 18*0.0D+00, 4.268 / SiCl + DATA TQ_PCl/ 070820 + 1 1.000000000000, 1.115324782829, 1.309149937628, 1.832249987395, PCl + 2 1.967350210148, 2.108524900057, 2.443724893254, 2.580174961663, PCl + 3 2.722924945135, 2.909474920366, 3.225000394214, 3.445624817525, PCl + 4 3.655099751210, 3.767774976471, 3.883674949001, 4.036825240228, PCl + 5 4.201150052546, 4.384800179268, 4.552274811372, 4.899099754162, PCl + 6 5.068249993840, 5.250349932160, 5.563924754186, 5.859449742833, PCl + 7 6.000000000000, 22*0.0D+00/ PCl + DATA Q_PCl/ 070820 + 1 1.74013839D+00, 1.85421694D+00, 2.04656790D+00, 2.56783696D+00, PCl + 2 2.70278768D+00, 2.84447128D+00, 3.20206110D+00, 3.36874862D+00, PCl + 3 3.56179746D+00, 3.84283122D+00, 4.37983320D+00, 4.79025859D+00, PCl + 4 5.20601738D+00, 5.44373968D+00, 5.69875505D+00, 6.04327388D+00, PCl + 5 6.40315518D+00, 6.77261669D+00, 7.07256555D+00, 7.59536213D+00, PCl + 6 7.81501946D+00, 8.03453961D+00, 8.38597047D+00, 8.69946148D+00, PCl + 7 8.84514400D+00, 22*0.0D+00, 3.178 / PCl + DATA TQ_KCl/ 070820 + 1 1.000000000000, 1.248574969720, 1.629500102488, 1.748199961057, KCl + 2 1.860425143148, 2.151499947231, 2.283700069394, 2.411425154193, KCl + 3 2.958175343868, 3.192125026529, 3.388124936200, 3.512249856601, KCl + 4 3.635725090756, 3.803499977199, 3.887474805488, 3.979774590058, KCl + 5 4.146575188164, 4.307899965594, 4.522225065270, 4.717324749350, KCl + 6 4.925250164669, 5.123275295662, 5.508024807089, 5.831850316431, KCl + 7 6.000000000000, 22*0.0D+00/ KCl + DATA Q_KCl/ 070820 + 1 1.73665814D+00, 1.98406792D+00, 2.36414865D+00, 2.48300469D+00, KCl + 2 2.59652675D+00, 2.91241734D+00, 3.07607349D+00, 3.24993922D+00, KCl + 3 4.15127792D+00, 4.59402481D+00, 4.98675271D+00, 5.24840035D+00, KCl + 4 5.51951462D+00, 5.89516152D+00, 6.07911012D+00, 6.27338997D+00, KCl + 5 6.59689144D+00, 6.87439707D+00, 7.19703782D+00, 7.45662217D+00, KCl + 6 7.70899567D+00, 7.93396555D+00, 8.34645509D+00, 8.68059303D+00, KCl + 7 8.85173948D+00, 22*0.0D+00, 4.436 / KCl + DATA TQ_CaCl/ 070820 + 1 1.000000000000, 1.325649837468, 1.706049945998, 1.851424925139, CaCl + 2 1.984475121668, 2.169674991713, 2.322250190310, 2.562275043671, CaCl + 3 2.796174873054, 3.057299913188, 3.311375198076, 3.436300198773, CaCl + 4 3.544750014180, 3.707475435766, 3.809075212643, 3.914200100230, CaCl + 5 4.019025265684, 4.167499550864, 4.243775112399, 4.323450056217, CaCl + 6 4.422399670083, 4.516700055049, 4.701575150339, 4.981624895057, CaCl + 7 5.294925069019, 5.579125081681, 5.822150142617, 5.931025132616, CaCl + 8 6.000000000000, 18*0.0D+00/ CaCl + DATA Q_CaCl/ 070820 + 1 1.96561842D+00, 2.28960112D+00, 2.66914482D+00, 2.81459794D+00, CaCl + 2 2.94915815D+00, 3.14505344D+00, 3.32232635D+00, 3.64361297D+00, CaCl + 3 4.00760101D+00, 4.46144729D+00, 4.93820321D+00, 5.18340691D+00, CaCl + 4 5.40343485D+00, 5.75635265D+00, 6.00045531D+00, 6.27840890D+00, CaCl + 5 6.57965024D+00, 7.02871804D+00, 7.25864719D+00, 7.49157090D+00, CaCl + 6 7.76521087D+00, 8.00678355D+00, 8.42449256D+00, 8.93800416D+00, CaCl + 7 9.39725564D+00, 9.75213000D+00, 1.00290828D+01, 1.01481437D+01, CaCl + 8 1.02223973D+01, 18*0.0D+00, 4.189 / CaCl + DATA TQ_ScCl/ 070820 + 1 1.000000000000, 1.132450168752, 1.345374788273, 1.777150140215, ScCl + 2 1.923250149249, 2.058875189419, 2.249550075414, 2.396075270082, ScCl + 3 2.621075106896, 2.838224780362, 3.086499795627, 3.314974587663, ScCl + 4 3.429575205714, 3.534999859658, 3.764700267453, 3.858349937503, ScCl + 5 3.954724976053, 4.099500286696, 4.178474983546, 4.258524914817, ScCl + 6 4.357325024390, 4.453550166185, 4.628124727363, 4.785474946586, ScCl + 7 4.941549910268, 5.103624764062, 5.259825205048, 5.561175221563, ScCl + 8 5.794499966676, 5.921774782570, 6.000000000000, 16*0.0D+00/ ScCl + DATA Q_ScCl/ 070820 + 1 1.61008897D+00, 1.74160409D+00, 1.95352357D+00, 2.38437442D+00, ScCl + 2 2.53056153D+00, 2.66758505D+00, 2.86881487D+00, 3.03829475D+00, ScCl + 3 3.33595142D+00, 3.66832686D+00, 4.09379340D+00, 4.51835170D+00, ScCl + 4 4.74207468D+00, 4.95636496D+00, 5.48356660D+00, 5.73955343D+00, ScCl + 5 6.02997940D+00, 6.49431791D+00, 6.74685315D+00, 6.99358570D+00, ScCl + 6 7.27851778D+00, 7.53098157D+00, 7.92396657D+00, 8.21617163D+00, ScCl + 7 8.46407560D+00, 8.69227374D+00, 8.89384089D+00, 9.25116082D+00, ScCl + 8 9.50971617D+00, 9.64640445D+00, 9.72927335D+00, 16*0.0D+00, ScCl + 9 3.375 / ScCl + DATA TQ_MnCl/ 070820 + 1 1.000000000000, 1.304624804417, 1.733000093532, 1.867724842528, MnCl + 2 1.994674887197, 2.306375075374, 2.483499902609, 2.659249981761, MnCl + 3 3.018275086197, 3.208775230213, 3.406625092079, 3.566574906149, MnCl + 4 3.722649872101, 3.844225100824, 3.988824979691, 4.100250353717, MnCl + 5 4.210050033495, 4.373125308488, 4.499575080593, 4.632649714287, MnCl + 6 4.758874989346, 4.915924813526, 5.079350029905, 5.354149675025, MnCl + 7 5.615999991314, 5.808625136361, 5.927474776367, 6.000000000000, MnCl + 8 19*0.0D+00/ MnCl + DATA Q_MnCl/ 070820 + 1 2.45266795D+00, 2.75547398D+00, 3.18274475D+00, 3.31752505D+00, MnCl + 2 3.44575984D+00, 3.78529326D+00, 4.01053162D+00, 4.26296172D+00, MnCl + 3 4.85466233D+00, 5.19790719D+00, 5.56781847D+00, 5.87374212D+00, MnCl + 4 6.17680436D+00, 6.41707860D+00, 6.71303264D+00, 6.95349198D+00, MnCl + 5 7.20199889D+00, 7.58135434D+00, 7.86848192D+00, 8.15129028D+00, MnCl + 6 8.39639205D+00, 8.67006588D+00, 8.92304262D+00, 9.29449450D+00, MnCl + 7 9.60773707D+00, 9.82298511D+00, 9.95160589D+00, 1.00289201D+01, MnCl + 8 19*0.0D+00, 3.456 / MnCl + DATA TQ_FeCl/ 070820 + 1 1.000000000000, 1.120974910658, 1.311599977373, 1.829549901107, FeCl + 2 1.946075193128, 2.054825261577, 2.337949725849, 2.490749940744, FeCl + 3 2.636649955038, 2.908050162446, 3.116750139029, 3.268475131731, FeCl + 4 3.407775231376, 3.524974612262, 3.640300279949, 4.000749871406, FeCl + 5 4.264925322710, 4.480399641361, 4.729874548006, 4.999100148077, FeCl + 6 5.287200324054, 5.568025034209, 5.817325091892, 5.929200130718, FeCl + 7 6.000000000000, 22*0.0D+00/ FeCl + DATA Q_FeCl/ 070820 + 1 2.70819034D+00, 2.82310894D+00, 3.00701098D+00, 3.51647818D+00, FeCl + 2 3.63251344D+00, 3.74222194D+00, 4.04959512D+00, 4.24032588D+00, FeCl + 3 4.44400336D+00, 4.88468724D+00, 5.28215200D+00, 5.60070203D+00, FeCl + 4 5.90784130D+00, 6.17116904D+00, 6.43061067D+00, 7.22267814D+00, FeCl + 5 7.76811397D+00, 8.16991712D+00, 8.57483256D+00, 8.94928474D+00, FeCl + 6 9.30122343D+00, 9.61557990D+00, 9.88128698D+00, 9.99800375D+00, FeCl + 7 1.00712888D+01, 22*0.0D+00, 3.367 / FeCl + DATA TQ_CuCl/ 070820 + 1 1.000000000000, 1.129325102610, 1.336400070512, 1.759200218366, CuCl + 2 1.903175156639, 2.036200109994, 2.219775202365, 2.370074903674, CuCl + 3 2.606624895325, 2.836849726199, 3.065124613803, 3.334900061437, CuCl + 4 3.445399769412, 3.561100223708, 3.657400225647, 3.783500095890, CuCl + 5 3.870474991228, 3.961799727509, 4.102474968842, 4.174900173449, CuCl + 6 4.255125115884, 4.344025067166, 4.434525313042, 4.618325161065, CuCl + 7 4.777275092545, 4.933625131134, 5.100700252721, 5.253324749686, CuCl + 8 5.559075217087, 5.831600264956, 5.934300264212, 6.000000000000, CuCl + 9 15*0.0D+00/ CuCl + DATA Q_CuCl/ 070820 + 1 1.60070521D+00, 1.72909458D+00, 1.93515800D+00, 2.35701072D+00, CuCl + 2 2.50111183D+00, 2.63569398D+00, 2.82984972D+00, 3.00419998D+00, CuCl + 3 3.31981304D+00, 3.67696827D+00, 4.07128600D+00, 4.57645780D+00, CuCl + 4 4.79432872D+00, 5.03156599D+00, 5.24140865D+00, 5.54936429D+00, CuCl + 5 5.79517602D+00, 6.08498964D+00, 6.56823521D+00, 6.81623628D+00, CuCl + 6 7.07870048D+00, 7.34799023D+00, 7.59587356D+00, 8.02114071D+00, CuCl + 7 8.31980117D+00, 8.56965620D+00, 8.80480665D+00, 9.00081037D+00, CuCl + 8 9.36067111D+00, 9.65941641D+00, 9.76865998D+00, 9.83784307D+00, CuCl + 9 15*0.0D+00, 3.866 / CuCl + DATA TQ_ZnCl/ 070820 + 1 1.000000000000, 1.317700117318, 1.730925043698, 1.870399891411, ZnCl + 2 2.000499916379, 2.325174855171, 2.518875224127, 2.715650053680, ZnCl + 3 3.005974946608, 3.173374853117, 3.341699874209, 3.486775023844, ZnCl + 4 3.622625411653, 3.900199661704, 4.026199882882, 4.143800194205, ZnCl + 5 4.333825247338, 4.472799910344, 4.614499860544, 4.744924890988, ZnCl + 6 5.033625088179, 5.175750045992, 5.340400075905, 5.594400131644, ZnCl + 7 5.804625226276, 5.925550094168, 6.000000000000, 20*0.0D+00/ ZnCl + DATA Q_ZnCl/ 070820 + 1 1.90119593D+00, 2.21699174D+00, 2.62914714D+00, 2.76865846D+00, ZnCl + 2 2.90005584D+00, 3.25521166D+00, 3.50564141D+00, 3.79609725D+00, ZnCl + 3 4.28100096D+00, 4.58355057D+00, 4.90036175D+00, 5.18215455D+00, ZnCl + 4 5.45376236D+00, 6.04493424D+00, 6.33773306D+00, 6.62636232D+00, ZnCl + 5 7.10758684D+00, 7.44828035D+00, 7.76875711D+00, 8.03464107D+00, ZnCl + 6 8.53164095D+00, 8.73983860D+00, 8.95981443D+00, 9.26818305D+00, ZnCl + 7 9.50508219D+00, 9.63649252D+00, 9.71610244D+00, 20*0.0D+00, ZnCl + 8 2.320 / ZnCl + DATA TQ_GaCl/ 070820 + 1 1.000000000000, 1.322850158144, 1.709375030136, 1.851649927989, GaCl + 2 1.982800081009, 2.164200085176, 2.309800385522, 2.523799818933, GaCl + 3 2.746400188667, 3.029224874663, 3.339625083110, 3.478199845473, GaCl + 4 3.610424745140, 3.725950220361, 3.846350042556, 3.939449693565, GaCl + 5 4.038700184684, 4.182699928491, 4.255700016767, 4.335274999028, GaCl + 6 4.416624700283, 4.500249967876, 4.668924851154, 4.810900266808, GaCl + 7 4.973600088150, 5.125999821162, 5.284649901123, 5.576900219335, GaCl + 8 5.844450151266, 5.938649804396, 6.000000000000, 16*0.0D+00/ GaCl + DATA Q_GaCl/ 070820 + 1 1.67048817D+00, 1.99173340D+00, 2.37748393D+00, 2.51990830D+00, GaCl + 2 2.65264527D+00, 2.84454190D+00, 3.01310143D+00, 3.29518682D+00, GaCl + 3 3.63417535D+00, 4.12024047D+00, 4.70560791D+00, 4.98165732D+00, GaCl + 4 5.25486805D+00, 5.50504194D+00, 5.78568879D+00, 6.02492468D+00, GaCl + 5 6.30508132D+00, 6.73970736D+00, 6.95877423D+00, 7.18784408D+00, GaCl + 6 7.40742951D+00, 7.61602646D+00, 7.98571065D+00, 8.25169822D+00, GaCl + 7 8.51782625D+00, 8.73937510D+00, 8.94946664D+00, 9.30023318D+00, GaCl + 8 9.59645081D+00, 9.69728123D+00, 9.76224888D+00, 16*0.0D+00, GaCl + 9 4.746 / GaCl + DATA TQ_GeCl/ 070820 + 1 1.000000000000, 1.125000009550, 1.322025202674, 1.795850090402, GeCl + 2 1.953824885830, 2.115374836077, 2.369649944674, 2.499450074248, GeCl + 3 2.633724969760, 2.731849937113, 2.825899998331, 3.054650225958, GeCl + 4 3.175200160107, 3.298749924721, 3.447025116891, 3.575099822462, GeCl + 5 3.708300311128, 3.822900151207, 3.991125019783, 4.183050004255, GeCl + 6 4.319299823272, 4.471400038181, 4.615699922674, 4.770125423516, GeCl + 7 4.968074864582, 5.113724985304, 5.365499876811, 5.612650157747, GeCl + 8 5.854124679809, 5.942925038267, 6.000000000000, 16*0.0D+00/ GeCl + DATA Q_GeCl/ 070820 + 1 1.97941377D+00, 2.10130209D+00, 2.29492009D+00, 2.76483626D+00, GeCl + 2 2.92283042D+00, 3.08831154D+00, 3.37599554D+00, 3.54684859D+00, GeCl + 3 3.74762129D+00, 3.91128306D+00, 4.08089467D+00, 4.53235110D+00, GeCl + 4 4.78316054D+00, 5.04391597D+00, 5.35864473D+00, 5.63116083D+00, GeCl + 5 5.91617664D+00, 6.16509349D+00, 6.54229426D+00, 6.98640402D+00, GeCl + 6 7.29827683D+00, 7.63125358D+00, 7.92645266D+00, 8.21817127D+00, GeCl + 7 8.55944677D+00, 8.79168183D+00, 9.16206344D+00, 9.49118861D+00, GeCl + 8 9.78531142D+00, 9.88811161D+00, 9.95294735D+00, 16*0.0D+00, GeCl + 9 3.997 / GeCl + DATA TQ_AsCl/ 070820 + 1 1.000000000000, 1.322100204158, 1.801949863194, 1.928624799169, AsCl + 2 2.049500087699, 2.359874667355, 2.509925231022, 2.651925028517, AsCl + 3 3.187475000874, 3.466449894981, 3.703200219940, 3.866200040104, AsCl + 4 4.033700079779, 4.178900072596, 4.591624885199, 4.746850275849, AsCl + 5 4.919800029769, 5.251374758548, 5.549300026359, 5.799099996849, AsCl + 6 5.922749710943, 6.000000000000, 25*0.0D+00/ AsCl + DATA Q_AsCl/ 070820 + 1 1.66904495D+00, 1.98950731D+00, 2.46838172D+00, 2.59516553D+00, AsCl + 2 2.71724989D+00, 3.05443756D+00, 3.24264729D+00, 3.44038590D+00, AsCl + 3 4.33320717D+00, 4.86125935D+00, 5.33582281D+00, 5.67927950D+00, AsCl + 4 6.03898384D+00, 6.34327684D+00, 7.12444891D+00, 7.38591394D+00, AsCl + 5 7.65569037D+00, 8.11307050D+00, 8.47319519D+00, 8.75222550D+00, AsCl + 6 8.88540800D+00, 8.96741368D+00, 25*0.0D+00, 4.585 / AsCl + DATA TQ_SeCl/ 070820 + 1 1.000000000000, 1.157249834683, 1.424550170436, 1.877925062666, SeCl + 2 2.121950295782, 2.456250195678, 2.581875313481, 2.718249907051, SeCl + 3 2.918474753660, 3.142199964170, 3.358674879376, 3.653300029038, SeCl + 4 3.957000365131, 4.171899758969, 4.430325253306, 4.651925043512, SeCl + 5 4.945649845242, 5.149724651192, 5.374775046103, 5.632224728797, SeCl + 6 5.827725290153, 5.934200243566, 6.000000000000, 24*0.0D+00/ SeCl + DATA Q_SeCl/ 070820 + 1 2.28044376D+00, 2.43391368D+00, 2.69722584D+00, 3.14756343D+00, SeCl + 2 3.39154914D+00, 3.74698087D+00, 3.89896390D+00, 4.08035328D+00, SeCl + 3 4.37771470D+00, 4.74708009D+00, 5.13172920D+00, 5.68274568D+00, SeCl + 4 6.26981699D+00, 6.69044141D+00, 7.18511909D+00, 7.57513708D+00, SeCl + 5 8.02451328D+00, 8.29710702D+00, 8.57104984D+00, 8.86190559D+00, SeCl + 6 9.07268441D+00, 9.18505309D+00, 9.25384596D+00, 24*0.0D+00, SeCl + 7 3.286 / SeCl + DATA TQ_BrCl/ 070820 + 1 1.000000000000, 1.345549794115, 1.786999885934, 1.925525096469, BrCl + 2 2.055600202415, 2.380874979489, 2.577500354997, 2.768100050127, BrCl + 3 3.022450066026, 3.255774975804, 3.359774675747, 3.462099692790, BrCl + 4 3.534025019907, 3.640600231708, 3.707650416558, 3.775399707095, BrCl + 5 3.944449787405, 4.023324918112, 4.107400040183, 4.196324985074, BrCl + 6 4.286275113091, 4.459975054300, 4.628674846051, 4.800775059366, BrCl + 7 4.972274888881, 5.140600236679, 5.702225293760, 5.885550129623, BrCl + 8 6.000000000000, 18*0.0D+00/ BrCl + DATA Q_BrCl/ 070820 + 1 1.66311472D+00, 2.00694728D+00, 2.44757183D+00, 2.58622052D+00, BrCl + 2 2.71767276D+00, 3.07386245D+00, 3.32895274D+00, 3.61134899D+00, BrCl + 3 4.03526063D+00, 4.46087658D+00, 4.66011540D+00, 4.86339912D+00, BrCl + 4 5.01412392D+00, 5.26168947D+00, 5.43992002D+00, 5.63958634D+00, BrCl + 5 6.18810544D+00, 6.44267705D+00, 6.69870876D+00, 6.94666619D+00, BrCl + 6 7.17181417D+00, 7.53957792D+00, 7.83189049D+00, 8.08885847D+00, BrCl + 7 8.32096118D+00, 8.53447145D+00, 9.18297690D+00, 9.38020190D+00, BrCl + 8 9.50104433D+00, 18*0.0D+00, 2.220 / BrCl + DATA TQ_RbCl/ 070820 + 1 1.000000000000, 1.267949951451, 1.538849933281, 1.667825021792, RbCl + 2 1.796850117739, 1.953974890014, 2.123250288024, 2.364699830950, RbCl + 3 2.602175008705, 2.818175010816, 3.045549995892, 3.270425390033, RbCl + 4 3.474600295349, 3.594125082798, 3.717224775300, 3.871325167073, RbCl + 5 4.032950207062, 4.125149961160, 4.214124980183, 4.383950003267, RbCl + 6 4.581575256953, 4.759675156339, 4.954724984426, 5.132624708442, RbCl + 7 5.620800063340, 5.851025201264, 6.000000000000, 20*0.0D+00/ RbCl + DATA Q_RbCl/ 070820 + 1 1.90229027D+00, 2.16943477D+00, 2.43997724D+00, 2.56922968D+00, RbCl + 2 2.70024423D+00, 2.86684945D+00, 3.06382661D+00, 3.38964973D+00, RbCl + 3 3.76242774D+00, 4.13819842D+00, 4.56270057D+00, 5.00800346D+00, RbCl + 4 5.44014702D+00, 5.71014524D+00, 5.99962823D+00, 6.36460269D+00, RbCl + 5 6.72469538D+00, 6.91040733D+00, 7.07352943D+00, 7.34252317D+00, RbCl + 6 7.60056221D+00, 7.80323165D+00, 8.01134229D+00, 8.19695692D+00, RbCl + 7 8.70016286D+00, 8.93476942D+00, 9.08576806D+00, 20*0.0D+00, RbCl + 8 4.379 / RbCl + DATA TQ_SrCl/ 070820 + 1 1.000000000000, 1.319075144396, 1.641874914696, 1.782774792079, SrCl + 2 1.910899863313, 2.087474615659, 2.238949953076, 2.359649706394, SrCl + 3 2.480424615994, 2.717624773356, 3.000224962371, 3.279149882129, SrCl + 4 3.422274707917, 3.551974871086, 3.702375306938, 3.801549926881, SrCl + 5 3.906625082645, 4.011749944730, 4.158200150919, 4.235149689510, SrCl + 6 4.314749615117, 4.414675022227, 4.509150051540, 4.689374697186, SrCl + 7 4.979999534541, 5.137324826301, 5.299925160964, 5.586224832753, SrCl + 8 5.843800006244, 5.938549820931, 6.000000000000, 16*0.0D+00/ SrCl + DATA Q_SrCl/ 070820 + 1 2.20039070D+00, 2.51851150D+00, 2.84087278D+00, 2.98198299D+00, SrCl + 2 3.11184191D+00, 3.29906065D+00, 3.47513540D+00, 3.62972484D+00, SrCl + 3 3.79826067D+00, 4.16702754D+00, 4.65800724D+00, 5.18001438D+00, SrCl + 4 5.45882808D+00, 5.71966074D+00, 6.04241739D+00, 6.27702304D+00, SrCl + 5 6.55101173D+00, 6.85004815D+00, 7.28920763D+00, 7.51911039D+00, SrCl + 6 7.74953584D+00, 8.02276059D+00, 8.26161182D+00, 8.66340390D+00, SrCl + 7 9.18548857D+00, 9.42093867D+00, 9.64067389D+00, 9.98883678D+00, SrCl + 8 1.02764734D+01, 1.03785409D+01, 1.04439577D+01, 16*0.0D+00, SrCl + 9 4.187 / SrCl + DATA TQ_YCl/ 070820 + 1 1.000000000000, 1.320550173493, 1.732400080064, 1.864899802120, YCl + 2 1.990249778736, 2.300225158625, 2.468124849162, 2.636350007276, YCl + 3 2.926075012272, 3.242500300715, 3.369699945838, 3.490049767926, YCl + 4 3.599950369991, 3.708150335458, 3.810200374846, 3.915824829585, YCl + 5 4.055525218191, 4.126249784869, 4.204649984341, 4.279174878032, YCl + 6 4.354949564449, 4.499050167561, 4.672349687001, 4.842774793849, YCl + 7 5.013600041947, 5.186250210015, 5.538450215997, 5.788150260993, YCl + 8 5.919199910598, 6.000000000000, 17*0.0D+00/ YCl + DATA Q_YCl/ 070820 + 1 1.78056824D+00, 2.09990211D+00, 2.51119766D+00, 2.64389939D+00, YCl + 2 2.77068025D+00, 3.10883279D+00, 3.32211653D+00, 3.56279018D+00, YCl + 3 4.03444773D+00, 4.61159348D+00, 4.85753067D+00, 5.09755379D+00, YCl + 4 5.32515700D+00, 5.56210657D+00, 5.80390860D+00, 6.07668238D+00, YCl + 5 6.45889022D+00, 6.65004395D+00, 6.85217931D+00, 7.03134224D+00, YCl + 6 7.19921826D+00, 7.48066460D+00, 7.76658621D+00, 8.01045208D+00, YCl + 7 8.23208063D+00, 8.44123834D+00, 8.83895293D+00, 9.10610766D+00, YCl + 8 9.24323778D+00, 9.32701344D+00, 17*0.0D+00, 5.365 / YCl + DATA TQ_AgCl/ 070820 + 1 1.000000000000, 1.300200139168, 1.649850093336, 1.794575060786, AgCl + 2 1.928974805755, 2.266400116301, 2.434800364419, 2.602849897044, AgCl + 3 2.880350048136, 3.176050011546, 3.451350081129, 3.698775024161, AgCl + 4 3.821525010654, 3.939024763862, 4.119549946623, 4.251674717179, AgCl + 5 4.404699777414, 4.546899777290, 4.883149819580, 5.205975132360, AgCl + 6 5.530074736071, 5.762924911129, 5.910249909837, 6.000000000000, AgCl + 7 23*0.0D+00/ AgCl + DATA Q_AgCl/ 070820 + 1 1.75579552D+00, 2.05474451D+00, 2.40375617D+00, 2.54852190D+00, AgCl + 2 2.68405379D+00, 3.05198815D+00, 3.26759355D+00, 3.50975640D+00, AgCl + 3 3.96262555D+00, 4.50022826D+00, 5.03915011D+00, 5.56016782D+00, AgCl + 4 5.83897941D+00, 6.12007207D+00, 6.56395020D+00, 6.87728624D+00, AgCl + 5 7.20923583D+00, 7.48323872D+00, 8.02378093D+00, 8.45515474D+00, AgCl + 6 8.84023857D+00, 9.09837116D+00, 9.25641951D+00, 9.35122644D+00, AgCl + 7 23*0.0D+00, 3.206 / AgCl + DATA TQ_CdCl/ 070820 + 1 1.000000000000, 1.301599917743, 1.641024890866, 1.784824832418, CdCl + 2 1.918325028011, 2.248050319542, 2.421549836825, 2.594525172448, CdCl + 3 2.890400284182, 3.222224896105, 3.397749981020, 3.551050023514, CdCl + 4 3.826825191528, 3.964775114316, 4.105424635780, 4.434750361068, CdCl + 5 4.551799893040, 4.676849883661, 4.876149807044, 5.117075207387, CdCl + 6 5.342024803787, 5.598825142881, 5.819274828495, 5.930575205845, CdCl + 7 6.000000000000, 22*0.0D+00/ CdCl + DATA Q_CdCl/ 070820 + 1 2.05569799D+00, 2.35601415D+00, 2.69475377D+00, 2.83856354D+00, CdCl + 2 2.97320581D+00, 3.33241294D+00, 3.55402620D+00, 3.80319754D+00, CdCl + 3 4.28673290D+00, 4.88997907D+00, 5.22660220D+00, 5.52876480D+00, CdCl + 4 6.09661103D+00, 6.39687477D+00, 6.71275419D+00, 7.44757772D+00, CdCl + 5 7.68897722D+00, 7.92827344D+00, 8.26890703D+00, 8.62370910D+00, CdCl + 6 8.91451242D+00, 9.21606845D+00, 9.45902865D+00, 9.57808713D+00, CdCl + 7 9.65144764D+00, 22*0.0D+00, 2.107 / CdCl + DATA TQ_InCl/ 070820 + 1 1.000000000000, 1.314800061372, 1.676924862147, 1.812324999740, InCl + 2 1.936925000816, 2.105349614183, 2.248750205615, 2.464750091975, InCl + 3 2.689024748006, 2.984024817836, 3.145675353805, 3.302374791377, InCl + 4 3.444949692847, 3.581900339729, 3.700549923320, 3.821600026672, InCl + 5 3.915399897832, 4.015200304954, 4.161200100380, 4.232550074580, InCl + 6 4.311200207368, 4.392724974690, 4.474425249209, 4.643575143187, InCl + 7 4.789700020197, 5.032150201043, 5.320924897945, 5.474850358516, InCl + 8 5.634250070606, 5.854299648611, 6.000000000000, 16*0.0D+00/ InCl + DATA Q_InCl/ 070820 + 1 1.80767694D+00, 2.12133560D+00, 2.48294098D+00, 2.61862986D+00, InCl + 2 2.74510104D+00, 2.92384220D+00, 3.08993002D+00, 3.37473674D+00, InCl + 3 3.71659204D+00, 4.22479696D+00, 4.52453272D+00, 4.82665817D+00, InCl + 4 5.11116012D+00, 5.39473819D+00, 5.65268950D+00, 5.93692804D+00, InCl + 5 6.18140458D+00, 6.47002970D+00, 6.92529586D+00, 7.14600435D+00, InCl + 6 7.37793945D+00, 7.60130282D+00, 7.80633176D+00, 8.17586008D+00, InCl + 7 8.44626539D+00, 8.81906307D+00, 9.17891017D+00, 9.35119199D+00, InCl + 8 9.52326110D+00, 9.75536748D+00, 9.90690628D+00, 16*0.0D+00, InCl + 9 4.386 / InCl + DATA TQ_SnCl/ 070820 + 1 1.000000000000, 1.131650153393, 1.360775150747, 1.735275143847, SnCl + 2 1.863050090066, 1.982625076761, 2.274999624521, 2.465200109290, SnCl + 3 2.670924922600, 2.798299834348, 2.941174835519, 3.087699663467, SnCl + 4 3.440699738546, 3.572725190251, 3.712724680983, 3.830725081811, SnCl + 5 3.946700040759, 4.121175122894, 4.267549948893, 4.416299753940, SnCl + 6 4.565524697729, 4.754349981705, 4.942325078715, 5.266350117791, SnCl + 7 5.572775173937, 5.814024748772, 5.928224925120, 6.000000000000, SnCl + 8 19*0.0D+00/ SnCl + DATA Q_SnCl/ 070820 + 1 2.40606679D+00, 2.53529570D+00, 2.76161442D+00, 3.13382073D+00, SnCl + 2 3.26156522D+00, 3.38273618D+00, 3.70375594D+00, 3.94854768D+00, SnCl + 3 4.25200551D+00, 4.45942582D+00, 4.71073248D+00, 4.99114774D+00, SnCl + 4 5.74841492D+00, 6.04853158D+00, 6.37349995D+00, 6.65598848D+00, SnCl + 5 6.94325719D+00, 7.38267746D+00, 7.73753659D+00, 8.07005027D+00, SnCl + 6 8.37080588D+00, 8.70694888D+00, 9.00005436D+00, 9.43510738D+00, SnCl + 7 9.79552031D+00, 1.00598752D+01, 1.01813489D+01, 1.02568227D+01, SnCl + 8 19*0.0D+00, 3.577 / SnCl + DATA TQ_SbCl/ 070820 + 1 1.000000000000, 1.351249944473, 1.766149895983, 1.907149842290, SbCl + 2 2.055175270716, 2.335549939619, 2.450899991304, 2.577525350702, SbCl + 3 2.679150124950, 2.774624684721, 2.998900187082, 3.163100273526, SbCl + 4 3.330124941302, 3.541374723189, 3.718975035925, 4.007374715534, SbCl + 5 4.113824978164, 4.214300018903, 4.369474965073, 4.480874742754, SbCl + 6 4.586699748921, 4.689224722402, 4.885725098872, 5.133474900457, SbCl + 7 5.353574770765, 5.603224848245, 5.820999908816, 5.931250096002, SbCl + 8 6.000000000000, 18*0.0D+00/ SbCl + DATA Q_SbCl/ 070820 + 1 2.27224697D+00, 2.62220215D+00, 3.03650613D+00, 3.17791160D+00, SbCl + 2 3.32914820D+00, 3.64543066D+00, 3.79786470D+00, 3.98666757D+00, SbCl + 3 4.15561378D+00, 4.32744546D+00, 4.76733258D+00, 5.10644930D+00, SbCl + 4 5.45573979D+00, 5.89812525D+00, 6.27142203D+00, 6.89649198D+00, SbCl + 5 7.13927335D+00, 7.37472412D+00, 7.74174506D+00, 7.99772620D+00, SbCl + 6 8.22812388D+00, 8.43644231D+00, 8.79324992D+00, 9.17496745D+00, SbCl + 7 9.46837649D+00, 9.76808407D+00, 1.00117187D+01, 1.01309427D+01, SbCl + 8 1.02042524D+01, 18*0.0D+00, 3.676 / SbCl + DATA TQ_ICl/ 070820 + 1 1.000000000000, 1.343849970920, 1.741899825171, 1.879350109877, ICl + 2 2.006649846116, 2.185500314797, 2.330525041179, 2.548099793920, ICl + 3 2.768550150742, 2.996425197356, 3.210100006501, 3.305775174760, ICl + 4 3.400049638309, 3.574574873126, 3.636324990720, 3.700599933830, ICl + 5 3.785449938024, 3.881449870618, 3.953675144895, 4.029374839711, ICl + 6 4.128024698737, 4.229649586272, 4.423074775181, 4.591699873283, ICl + 7 4.760500138883, 4.925975035636, 5.097649877096, 5.338424820606, ICl + 8 5.673449858834, 5.877849663249, 6.000000000000, 16*0.0D+00/ ICl + DATA Q_ICl/ 070820 + 1 1.78791242D+00, 2.13048656D+00, 2.52797449D+00, 2.66563800D+00, ICl + 2 2.79456501D+00, 2.98382479D+00, 3.15163140D+00, 3.43857043D+00, ICl + 3 3.77453672D+00, 4.16214608D+00, 4.55420083D+00, 4.73757508D+00, ICl + 4 4.92508190D+00, 5.32286856D+00, 5.49497092D+00, 5.69506879D+00, ICl + 5 5.98296378D+00, 6.31846571D+00, 6.56363327D+00, 6.80658659D+00, ICl + 6 7.09690221D+00, 7.36353370D+00, 7.78879670D+00, 8.09306773D+00, ICl + 7 8.35980627D+00, 8.59940304D+00, 8.83217251D+00, 9.13655000D+00, ICl + 8 9.52594497D+00, 9.74971634D+00, 9.88005160D+00, 16*0.0D+00, ICl + 9 2.136 / ICl + DATA TQ_CsCl/ 070820 + 1 1.000000000000, 1.553424793174, 1.772750055097, 1.962400101384, CsCl + 2 2.142975035535, 2.372700380032, 2.603849733985, 2.839224998484, CsCl + 3 3.110049667902, 3.321600039096, 3.503324749630, 3.618175180514, CsCl + 4 3.733799864748, 3.892174988361, 3.970225232416, 4.052449768074, CsCl + 5 4.149849650305, 4.241050016366, 4.412625360670, 4.609749705212, CsCl + 6 4.786300123036, 4.976425150563, 5.155224792661, 5.645750323601, CsCl + 7 5.857900006563, 6.000000000000, 21*0.0D+00/ CsCl + DATA Q_CsCl/ 070820 + 1 1.98668020D+00, 2.53920748D+00, 2.76087448D+00, 2.96386175D+00, CsCl + 2 3.18001616D+00, 3.49876052D+00, 3.86728925D+00, 4.28153616D+00, CsCl + 3 4.79445807D+00, 5.21924806D+00, 5.60726659D+00, 5.86829400D+00, CsCl + 4 6.14267133D+00, 6.52289007D+00, 6.70374568D+00, 6.88457292D+00, CsCl + 5 7.08257888D+00, 7.25077566D+00, 7.52474541D+00, 7.78599006D+00, CsCl + 6 7.99028908D+00, 8.19565234D+00, 8.38347304D+00, 8.89030950D+00, CsCl + 7 9.10675515D+00, 9.25095717D+00, 21*0.0D+00, 4.566 / CsCl + DATA TQ_BaCl/ 070820 + 1 1.000000000000, 1.312524989068, 1.620249894398, 1.756825156494, BaCl + 2 1.881250162034, 2.051824883098, 2.199424888336, 2.432349903116, BaCl + 3 2.665299913194, 2.927374798553, 3.177574774048, 3.309800366561, BaCl + 4 3.433775152820, 3.575224850198, 3.681350069134, 3.783350121675, BaCl + 5 3.885075227185, 4.036675208907, 4.116350054699, 4.197975153187, BaCl + 6 4.303775047399, 4.405899924854, 4.603199839147, 4.910725002800, BaCl + 7 5.083525289408, 5.256624850718, 5.567625102773, 5.863450028372, BaCl + 8 5.945424783754, 6.000000000000, 17*0.0D+00/ BaCl + DATA Q_BaCl/ 070820 + 1 2.28720737D+00, 2.59896256D+00, 2.90634689D+00, 3.04319522D+00, BaCl + 2 3.16944335D+00, 3.35041258D+00, 3.52160906D+00, 3.83123797D+00, BaCl + 3 4.19035897D+00, 4.64141160D+00, 5.10454846D+00, 5.35933755D+00, BaCl + 4 5.60653917D+00, 5.90824698D+00, 6.15887139D+00, 6.42521118D+00, BaCl + 5 6.71369492D+00, 7.16582820D+00, 7.40252518D+00, 7.63759335D+00, BaCl + 6 7.92537169D+00, 8.18151559D+00, 8.61438787D+00, 9.15284803D+00, BaCl + 7 9.40377425D+00, 9.63064622D+00, 9.99883121D+00, 1.03220145D+01, BaCl + 8 1.04088341D+01, 1.04661665D+01, 17*0.0D+00, 4.537 / BaCl + DATA TQ_YbCl/ 070820 + 1 1.000000000000, 1.314325046275, 1.646450006600, 1.777325144147, YbCl + 2 1.898800057398, 2.198300081034, 2.394450335718, 2.594675204426, YbCl + 3 2.876924674308, 3.041724694019, 3.205450019637, 3.341524904063, YbCl + 4 3.477000049662, 3.593775009128, 3.738849952558, 3.846400034120, YbCl + 5 3.958600285699, 4.103399814844, 4.180975140103, 4.267249978695, YbCl + 6 4.431475056351, 4.596549996837, 4.926299977793, 5.096075088545, YbCl + 7 5.265275293782, 5.572225160073, 5.864474849660, 6.000000000000, YbCl + 8 19*0.0D+00/ YbCl + DATA Q_YbCl/ 070820 + 1 2.28720737D+00, 2.60075959D+00, 2.93252975D+00, 3.06368113D+00, YbCl + 2 3.18689664D+00, 3.51587045D+00, 3.76922229D+00, 4.06507044D+00, YbCl + 3 4.53651981D+00, 4.83404254D+00, 5.14185272D+00, 5.40576140D+00, YbCl + 4 5.67632705D+00, 5.91840185D+00, 6.23812365D+00, 6.49463735D+00, YbCl + 5 6.78119555D+00, 7.16734599D+00, 7.37266360D+00, 7.59310804D+00, YbCl + 6 7.97800571D+00, 8.31394912D+00, 8.85807293D+00, 9.09208263D+00, YbCl + 7 9.30536535D+00, 9.65985241D+00, 9.97499077D+00, 1.01169331D+01, YbCl + 8 19*0.0D+00, 3.827 / YbCl + DATA TQ_AuCl/ 070820 + 1 1.000000000000, 1.359475128303, 1.729750016205, 1.865649800041, AuCl + 2 1.993499857730, 2.307374910537, 2.488649993679, 2.671324853715, AuCl + 3 2.962974728773, 3.293624785405, 3.419174913004, 3.549900175238, AuCl + 4 3.657450235961, 3.798449860624, 3.894750411459, 3.997825365274, AuCl + 5 4.138850095957, 4.303049895924, 4.472624873851, 4.644175269698, AuCl + 6 4.963349803202, 5.120149923029, 5.288600196137, 5.580575058926, AuCl + 7 5.845625170323, 5.939074734120, 6.000000000000, 20*0.0D+00/ AuCl + DATA Q_AuCl/ 070820 + 1 1.98617737D+00, 2.34480785D+00, 2.71472293D+00, 2.85078310D+00, AuCl + 2 2.98001661D+00, 3.32252604D+00, 3.55419439D+00, 3.81893462D+00, AuCl + 3 4.29835267D+00, 4.90157645D+00, 5.14225385D+00, 5.39900816D+00, AuCl + 4 5.61669416D+00, 5.91829059D+00, 6.14032728D+00, 6.39325332D+00, AuCl + 5 6.75358787D+00, 7.16445159D+00, 7.55121110D+00, 7.89397023D+00, AuCl + 6 8.41874064D+00, 8.63701911D+00, 8.85207127D+00, 9.19320698D+00, AuCl + 7 9.48204571D+00, 9.58100483D+00, 9.64493912D+00, 20*0.0D+00, AuCl + 8 2.856 / AuCl + DATA TQ_HgCl/ 070820 + 1 1.000000000000, 1.305674833448, 1.598424855988, 1.741599818105, HgCl + 2 1.873099942917, 2.200424886188, 2.395025446315, 2.582000339350, HgCl + 3 2.802924849412, 3.010875078002, 3.219425133654, 3.394300309090, HgCl + 4 3.508349881574, 3.611249916248, 3.720825115268, 3.830700076463, HgCl + 5 3.929525220910, 4.034799893099, 4.140750212865, 4.242400303696, HgCl + 6 4.401124860265, 4.528824929609, 4.627074658431, 4.724175214136, HgCl + 7 4.918174698298, 5.128274740027, 5.367750250868, 5.620324962502, HgCl + 8 5.812000083382, 5.928700025283, 6.000000000000, 16*0.0D+00/ HgCl + DATA Q_HgCl/ 070820 + 1 2.28720737D+00, 2.59212401D+00, 2.88452215D+00, 3.02780769D+00, HgCl + 2 3.16065495D+00, 3.51897514D+00, 3.77112858D+00, 4.04707205D+00, HgCl + 3 4.41054662D+00, 4.78163410D+00, 5.17561090D+00, 5.52183116D+00, HgCl + 4 5.75665042D+00, 5.97429950D+00, 6.20921707D+00, 6.44412215D+00, HgCl + 5 6.65363451D+00, 6.87773200D+00, 7.10934378D+00, 7.33975945D+00, HgCl + 6 7.70702872D+00, 7.99345584D+00, 8.20066621D+00, 8.39177227D+00, HgCl + 7 8.73312333D+00, 9.05150117D+00, 9.36823989D+00, 9.66843282D+00, HgCl + 8 9.88196099D+00, 1.00080006D+01, 1.00839002D+01, 16*0.0D+00, HgCl + 9 0.902 / HgCl + DATA TQ_TlCl/ 070820 + 1 1.000000000000, 1.269924980778, 1.647600023583, 1.768274940073, TlCl + 2 1.881900177957, 2.158925044099, 2.321650062396, 2.484124807544, TlCl + 3 2.816624939824, 3.146475215791, 3.412925305720, 3.651850027080, TlCl + 4 3.753974892290, 3.867975236223, 3.979999552305, 4.090350103601, TlCl + 5 4.193125001872, 4.328025250010, 4.468725006821, 4.819099848754, TlCl + 6 5.007799765847, 5.205675072093, 5.424550098141, 5.695174733110, TlCl + 7 5.875849852976, 6.000000000000, 21*0.0D+00/ TlCl + DATA Q_TlCl/ 070820 + 1 1.88395109D+00, 2.15301974D+00, 2.53021921D+00, 2.65121315D+00, TlCl + 2 2.76650480D+00, 3.06845067D+00, 3.27251493D+00, 3.50136854D+00, TlCl + 3 4.04069217D+00, 4.64481694D+00, 5.16892475D+00, 5.67017077D+00, TlCl + 4 5.89871696D+00, 6.16684169D+00, 6.44102479D+00, 6.71252877D+00, TlCl + 5 6.95597000D+00, 7.24827376D+00, 7.51303836D+00, 8.02439874D+00, TlCl + 6 8.24988343D+00, 8.47178710D+00, 8.70890692D+00, 8.99476609D+00, TlCl + 7 9.18227780D+00, 9.30993702D+00, 21*0.0D+00, 3.816 / TlCl + DATA TQ_PbCl/ 070820 + 1 1.000000000000, 1.093824989678, 1.242074798286, 1.596849822281, PbCl + 2 1.746674932072, 1.882400190206, 2.083225341988, 2.225825245153, PbCl + 3 2.429050095289, 2.626299787078, 2.854849557346, 3.105424626181, PbCl + 4 3.232099979232, 3.356824943256, 3.517674961032, 3.683525104128, PbCl + 5 3.854849578221, 4.019075276294, 4.162425360177, 4.450249855111, PbCl + 6 4.693150012909, 4.816599938559, 4.952400312858, 5.248450253895, PbCl + 7 5.550275129704, 5.808300065891, 5.925825048768, 6.000000000000, PbCl + 8 19*0.0D+00/ PbCl + DATA Q_PbCl/ 070820 + 1 2.49259818D+00, 2.58495419D+00, 2.73144120D+00, 3.08380290D+00, PbCl + 2 3.23324125D+00, 3.36987943D+00, 3.58105359D+00, 3.74541096D+00, PbCl + 3 4.01053152D+00, 4.30465990D+00, 4.68410434D+00, 5.13520845D+00, PbCl + 4 5.37377347D+00, 5.61542498D+00, 5.94043526D+00, 6.29780179D+00, PbCl + 5 6.69325841D+00, 7.08729747D+00, 7.42857178D+00, 8.07498622D+00, PbCl + 6 8.57027806D+00, 8.80008467D+00, 9.03389162D+00, 9.47977524D+00, PbCl + 7 9.86693732D+00, 1.01649734D+01, 1.02944141D+01, 1.03746479D+01, PbCl + 8 19*0.0D+00, 3.068 / PbCl + DATA TQ_AlSe/ 070820 + 1 1.000000000000, 1.363774977875, 1.759850235253, 1.907624782836, AlSe + 2 2.048699910702, 2.273649844337, 2.407775219798, 2.554375168962, AlSe + 3 2.699624872374, 2.982650048558, 3.272550037317, 3.534849884312, AlSe + 4 3.789450069458, 3.907400247703, 4.022300091297, 4.203525172148, AlSe + 5 4.349600288104, 4.510050221353, 4.655949930091, 4.843499947136, AlSe + 6 5.087499608233, 5.318774897510, 5.588574850450, 5.804925290923, AlSe + 7 5.925600085913, 6.000000000000, 21*0.0D+00/ AlSe + DATA Q_AlSe/ 070820 + 1 2.18589452D+00, 2.54859365D+00, 2.94418208D+00, 3.09197126D+00, AlSe + 2 3.23398913D+00, 3.47040796D+00, 3.62517353D+00, 3.81213380D+00, AlSe + 3 4.01750648D+00, 4.47015009D+00, 4.98831907D+00, 5.49047450D+00, AlSe + 4 6.00931760D+00, 6.26540315D+00, 6.52438425D+00, 6.94001990D+00, AlSe + 5 7.26587077D+00, 7.59954025D+00, 7.87477762D+00, 8.18925036D+00, AlSe + 6 8.54357744D+00, 8.83883207D+00, 9.15210240D+00, 9.38861679D+00, AlSe + 7 9.51692554D+00, 9.59508940D+00, 21*0.0D+00, 3.247 / AlSe + DATA TQ_SiSe/ 070820 + 1 1.000000000000, 1.138774844796, 1.363425033468, 1.850174909308, SiSe + 2 2.007149761994, 2.152025060983, 2.366875165709, 2.513374989950, SiSe + 3 2.724775317493, 2.930225256849, 3.198050138816, 3.455625066252, SiSe + 4 3.577775307746, 3.697025145878, 3.783075168948, 3.901249882483, SiSe + 5 3.983924826741, 4.069574778750, 4.210449966090, 4.281700107677, SiSe + 6 4.360049663211, 4.447150143620, 4.536400144282, 4.720250218813, SiSe + 7 4.860224707642, 5.011349999844, 5.164275077172, 5.309750351765, SiSe + 8 5.589925136227, 5.845600174469, 5.939299696915, 6.000000000000, SiSe + 9 15*0.0D+00/ SiSe + DATA Q_SiSe/ 070820 + 1 1.56356988D+00, 1.70125653D+00, 1.92474738D+00, 2.41040136D+00, SiSe + 2 2.56736930D+00, 2.71332935D+00, 2.93947675D+00, 3.10927406D+00, SiSe + 3 3.38801949D+00, 3.69902937D+00, 4.15403032D+00, 4.63070085D+00, SiSe + 4 4.86754653D+00, 5.10705096D+00, 5.28925656D+00, 5.56563188D+00, SiSe + 5 5.78641157D+00, 6.04093087D+00, 6.49306229D+00, 6.72162902D+00, SiSe + 6 6.96295639D+00, 7.21346059D+00, 7.44814102D+00, 7.86351457D+00, SiSe + 7 8.12777962D+00, 8.37532390D+00, 8.59699629D+00, 8.78902231D+00, SiSe + 8 9.12574386D+00, 9.41005036D+00, 9.51082269D+00, 9.57538273D+00, SiSe + 9 15*0.0D+00, 5.526 / SiSe + DATA TQ_GeSe/ 070820 + 1 1.000000000000, 1.357950101799, 1.749849985005, 1.889449848331, GeSe + 2 2.020350403626, 2.341774852862, 2.529674769193, 2.718825030050, GeSe + 3 3.027375135719, 3.192900043409, 3.358474916399, 3.498675213076, GeSe + 4 3.629049913210, 3.749525068565, 3.871800265339, 3.986224923009, GeSe + 5 4.095175222947, 4.270350393476, 4.406625086237, 4.551075017690, GeSe + 6 4.677624796891, 5.005949949463, 5.157100175967, 5.307524887316, GeSe + 7 5.589475040968, 5.821525015551, 5.931375075661, 6.000000000000, GeSe + 8 19*0.0D+00/ GeSe + DATA Q_GeSe/ 070820 + 1 1.86087160D+00, 2.21771453D+00, 2.60915344D+00, 2.74890551D+00, GeSe + 2 2.88120236D+00, 3.23270411D+00, 3.47480902D+00, 3.75226775D+00, GeSe + 3 4.26729390D+00, 4.56786813D+00, 4.88141580D+00, 5.15588511D+00, GeSe + 4 5.41896804D+00, 5.67130943D+00, 5.94241882D+00, 6.21688772D+00, GeSe + 5 6.49913134D+00, 6.97528962D+00, 7.33206269D+00, 7.67130257D+00, GeSe + 6 7.92975027D+00, 8.46321584D+00, 8.66605149D+00, 8.85305941D+00, GeSe + 7 9.17895957D+00, 9.43225516D+00, 9.54909661D+00, 9.62133078D+00, GeSe + 8 19*0.0D+00, 4.969 / GeSe + DATA TQ_KBr/ 070820 + 1 1.000000000000, 1.551624923532, 1.766199897142, 1.953999890711, KBr + 2 2.145175412922, 2.355649675614, 2.586624763890, 2.819549777406, KBr + 3 3.083075355218, 3.292549555730, 3.471300034264, 3.591799858071, KBr + 4 3.713724896721, 3.867775270126, 4.026925033363, 4.118450130943, KBr + 5 4.206125166142, 4.371950296160, 4.570249739636, 4.748975171696, KBr + 6 4.946425008513, 5.123850194295, 5.617075216032, 5.850950213048, KBr + 7 6.000000000000, 22*0.0D+00/ KBr + DATA Q_KBr/ 070820 + 1 1.93515252D+00, 2.48575372D+00, 2.70254150D+00, 2.90309439D+00, KBr + 2 3.13193932D+00, 3.42311965D+00, 3.78885701D+00, 4.19699561D+00, KBr + 3 4.69459426D+00, 5.11435010D+00, 5.49490249D+00, 5.76718374D+00, KBr + 4 6.05394020D+00, 6.41882430D+00, 6.77313857D+00, 6.95727268D+00, KBr + 5 7.11783250D+00, 7.38077078D+00, 7.64041666D+00, 7.84448148D+00, KBr + 6 8.05601019D+00, 8.24184906D+00, 8.75129895D+00, 8.98974886D+00, KBr + 7 9.14085175D+00, 22*0.0D+00, 3.876 / KBr + DATA TQ_SiTe/ 070820 + 1 1.000000000000, 1.384025204864, 1.798450151751, 1.942100113005, SiTe + 2 2.077475332903, 2.410699999641, 2.584775086453, 2.758074808775, SiTe + 3 3.078600174409, 3.422674707331, 3.570024691966, 3.704450017666, SiTe + 4 3.810900262604, 3.923249818911, 4.016975024902, 4.116900167296, SiTe + 5 4.254900114654, 4.327550328252, 4.405924930419, 4.557399888272, SiTe + 6 4.710000051927, 5.016075152887, 5.317775058762, 5.595350205404, SiTe + 7 5.845425203492, 5.939299696915, 6.000000000000, 20*0.0D+00/ SiTe + DATA Q_SiTe/ 070820 + 1 1.93521244D+00, 2.31824682D+00, 2.73225081D+00, 2.87598387D+00, SiTe + 2 3.01251080D+00, 3.37534408D+00, 3.59772904D+00, 3.84743879D+00, SiTe + 3 4.37390163D+00, 5.00357257D+00, 5.28675881D+00, 5.55125080D+00, SiTe + 4 5.76678689D+00, 6.00604958D+00, 6.22105509D+00, 6.46803886D+00, SiTe + 5 6.82670768D+00, 7.01422558D+00, 7.20946623D+00, 7.55648839D+00, SiTe + 6 7.86221555D+00, 8.36579564D+00, 8.76881104D+00, 9.09502836D+00, SiTe + 7 9.36910572D+00, 9.46899349D+00, 9.53294787D+00, 20*0.0D+00, SiTe + 8 3.964 / SiTe + DATA TQ_GeTe/ 070820 + 1 1.000000000000, 1.336825076729, 1.683574903833, 1.815225068531, GeTe + 2 1.938275023302, 2.237775135749, 2.429700223970, 2.622575402900, GeTe + 3 2.960799908302, 3.133849992715, 3.305550213614, 3.457325430935, GeTe + 4 3.595750140468, 3.715225131691, 3.841699858244, 3.940599730638, GeTe + 5 4.046899749523, 4.192975025751, 4.268525147980, 4.350075358487, GeTe + 6 4.491400066792, 4.625174953225, 4.815524698037, 4.967274783635, GeTe + 7 5.126799684843, 5.280499834596, 5.572825166022, 5.822075127369, GeTe + 8 5.931350079729, 6.000000000000, 17*0.0D+00/ GeTe + DATA Q_GeTe/ 070820 + 1 2.02879229D+00, 2.36490334D+00, 2.71138252D+00, 2.84331853D+00, GeTe + 2 2.96807200D+00, 3.29642669D+00, 3.54329376D+00, 3.82632493D+00, GeTe + 3 4.39398090D+00, 4.71028383D+00, 5.03669422D+00, 5.33421732D+00, GeTe + 4 5.61305901D+00, 5.86147688D+00, 6.13908972D+00, 6.37453410D+00, GeTe + 5 6.64982426D+00, 7.05103657D+00, 7.25649507D+00, 7.46851743D+00, GeTe + 6 7.80142606D+00, 8.07293166D+00, 8.39662576D+00, 8.61655310D+00, GeTe + 7 8.82452373D+00, 9.01060987D+00, 9.34182205D+00, 9.61016475D+00, GeTe + 8 9.72518563D+00, 9.79682760D+00, 17*0.0D+00, 4.058 / GeTe + DATA TQ_KI/ 070820 + 1 1.000000000000, 1.300275127306, 1.516874895381, 1.697200238145, KI + 2 1.897450029877, 2.072600203029, 2.314624636718, 2.577925281973, KI + 3 2.832250402570, 3.084875075349, 3.296324857211, 3.483349942564, KI + 4 3.603424810926, 3.723875138291, 3.884625157902, 3.966199947527, KI + 5 4.051774884333, 4.160349920113, 4.261399983751, 4.451350092669, KI + 6 4.618375152350, 4.785324914504, 4.960899897110, 5.137874875024, KI + 7 5.720050282265, 5.890200320329, 6.000000000000, 20*0.0D+00/ KI + DATA Q_KI/ 070820 + 1 2.05983597D+00, 2.35952236D+00, 2.57605811D+00, 2.75825750D+00, KI + 2 2.97163447D+00, 3.18008139D+00, 3.51474737D+00, 3.93787386D+00, KI + 3 4.39136132D+00, 4.87368406D+00, 5.29935675D+00, 5.69844525D+00, KI + 4 5.97065032D+00, 6.25563166D+00, 6.64044329D+00, 6.82914513D+00, KI + 5 7.01730829D+00, 7.23818835D+00, 7.42494028D+00, 7.73240837D+00, KI + 6 7.96783178D+00, 8.18285640D+00, 8.39557283D+00, 8.60060698D+00, KI + 7 9.23235577D+00, 9.40912025D+00, 9.52208090D+00, 20*0.0D+00, KI + 8 3.286 / KI +C +C Molecular equilibrium constants +C + DATA TK_H2/ 070820 + 1 1.000000000000, 1.003375065592, 1.008575200994, 1.021875007743, H2 + 2 1.055974848325, 1.142724927983, 1.258100169405, 1.379100084934, H2 + 3 1.491324805052, 1.576374840096, 1.657524775856, 1.750224994401, H2 + 4 1.845324815624, 1.968375067951, 2.110949871403, 2.243825077473, H2 + 5 2.475175337611, 2.774474710971, 2.940074606064, 3.098800127631, H2 + 6 3.466774839261, 3.633024808774, 3.715650055958, 3.789874998827, H2 + 7 3.931225103529, 4.070749869855, 4.141999997678, 4.214825135064, H2 + 8 4.293574757773, 4.382699744443, 4.439974574480, 4.502874665049, H2 + 9 4.556175101464, 4.609949670802, 4.680125284990, 4.756849810508, H2 + A 4.843925036993, 4.932074959236, 5.094300117140, 5.203175248972, H2 + B 5.325324881232, 5.447575229070, 5.570174732201, 5.743800098848, H2 + C 5.885075206169, 6.000000000000, 13*0.0D+00/ H2 + DATA K_H2/ 070820 + 1 -7.02433708D-05, 6.00191140D-02, 1.51813078D-01, 3.82350693D-01, H2 + 2 9.46674137D-01, 2.22548710D+00, 3.63419711D+00, 4.82934041D+00, H2 + 3 5.73200886D+00, 6.30256581D+00, 6.76422340D+00, 7.20445283D+00, H2 + 4 7.57889955D+00, 7.98413639D+00, 8.38727116D+00, 8.72478441D+00, H2 + 5 9.24776770D+00, 9.82595216D+00, 1.01136917D+01, 1.03726801D+01, H2 + 6 1.08809619D+01, 1.10462157D+01, 1.11103323D+01, 1.11590594D+01, H2 + 7 1.12375466D+01, 1.13110791D+01, 1.13514642D+01, 1.13982785D+01, H2 + 8 1.14635044D+01, 1.15793190D+01, 1.16944166D+01, 1.18634087D+01, H2 + 9 1.20332721D+01, 1.22169467D+01, 1.24586341D+01, 1.27113178D+01, H2 + A 1.29751770D+01, 1.32163105D+01, 1.36013651D+01, 1.38271236D+01, H2 + B 1.40587426D+01, 1.42746288D+01, 1.44804325D+01, 1.47603676D+01, H2 + C 1.49820289D+01, 1.51598432D+01, 13*0.0D+00/ H2 + DATA TK_Li2/ 070820 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019824971832, Li2 + 2 1.050675063582, 1.130075123155, 1.223649860222, 1.329924932897, Li2 + 3 1.405425125404, 1.482950097052, 1.556924868524, 1.634875238792, Li2 + 4 1.790824991476, 1.946950221402, 2.093374925785, 2.239599852023, Li2 + 5 2.602374975111, 2.745800059763, 2.887649853384, 3.021225259179, Li2 + 6 3.134475122200, 3.245549995072, 3.335250003247, 3.430650188021, Li2 + 7 3.535700002247, 3.637049869842, 3.722674877533, 3.793349734009, Li2 + 8 3.865199827306, 3.903100047213, 3.942275088100, 3.979974556500, Li2 + 9 4.017174993347, 4.062749972650, 4.110349733774, 4.181025131745, Li2 + A 4.262724850645, 4.342624773587, 4.422324682289, 4.497600407756, Li2 + B 4.618025213359, 4.727924882505, 4.866325055494, 5.002449596458, Li2 + C 5.181525055940, 5.314849598260, 5.436900111861, 5.551249973258, Li2 + D 5.782450248461, 5.915974790863, 5.967174794729, 6.000000000000, Li2 + E 7*0.0D+00/ Li2 + DATA K_Li2/ 070820 + 1 1.55619155D-05, 5.25199596D-02, 1.28978979D-01, 3.24743590D-01, Li2 + 2 8.04097207D-01, 1.90611141D+00, 2.99618933D+00, 4.01298002D+00, Li2 + 3 4.61968605D+00, 5.16082594D+00, 5.61223511D+00, 6.03034581D+00, Li2 + 4 6.72620354D+00, 7.28173247D+00, 7.70827492D+00, 8.06161383D+00, Li2 + 5 8.69296894D+00, 8.86846813D+00, 9.01149068D+00, 9.12273414D+00, Li2 + 6 9.20044650D+00, 9.26006875D+00, 9.29340461D+00, 9.31363670D+00, Li2 + 7 9.32507269D+00, 9.34116988D+00, 9.37352680D+00, 9.42582867D+00, Li2 + 8 9.52211504D+00, 9.60014748D+00, 9.70694077D+00, 9.83785339D+00, Li2 + 9 9.99417703D+00, 1.02176777D+01, 1.04779065D+01, 1.08861238D+01, Li2 + A 1.13502725D+01, 1.17701857D+01, 1.21472329D+01, 1.24658522D+01, Li2 + B 1.29095593D+01, 1.32568939D+01, 1.36354253D+01, 1.39611362D+01, Li2 + C 1.43448899D+01, 1.46147291D+01, 1.48597746D+01, 1.50909072D+01, Li2 + D 1.55584395D+01, 1.58219620D+01, 1.59208327D+01, 1.59835107D+01, Li2 + E 7*0.0D+00/ Li2 + DATA TK_B2/ 070820 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, B2 + 2 1.054024794544, 1.138649841531, 1.238250050463, 1.353299989563, B2 + 3 1.429774810894, 1.508150179596, 1.659424818882, 1.821125218726, B2 + 4 1.983700102856, 2.100925232591, 2.227549934610, 2.340525072123, B2 + 5 2.452075237143, 2.579550002765, 2.834875043707, 3.043524780765, B2 + 6 3.293024657215, 3.520150432115, 3.639725269519, 3.749475077131, B2 + 7 3.835999879202, 3.921774788150, 3.999250125957, 4.074249925955, B2 + 8 4.115399860213, 4.158150159392, 4.199324920995, 4.239649849236, B2 + 9 4.279649797653, 4.318349979583, 4.386449979230, 4.462799692072, B2 + A 4.539050135925, 4.625549895042, 4.713149764462, 4.897125097070, B2 + B 5.010975061585, 5.132674719737, 5.260175212408, 5.390375269538, B2 + C 5.669675001731, 5.894625366800, 6.000000000000, 12*0.0D+00/ B2 + DATA K_B2/ 070820 + 1 -5.87280360D-05, 5.89598089D-02, 1.48342916D-01, 3.74583037D-01, B2 + 2 9.27569486D-01, 2.20180419D+00, 3.46361446D+00, 4.65884890D+00, B2 + 3 5.32545105D+00, 5.92055418D+00, 6.86496260D+00, 7.64844121D+00, B2 + 4 8.26950072D+00, 8.64274067D+00, 8.99417519D+00, 9.27274407D+00, B2 + 5 9.52187900D+00, 9.77924345D+00, 1.02125541D+01, 1.04897735D+01, B2 + 6 1.07456418D+01, 1.09231786D+01, 1.09986434D+01, 1.10570759D+01, B2 + 7 1.10968812D+01, 1.11356186D+01, 1.11813282D+01, 1.12591494D+01, B2 + 8 1.13300321D+01, 1.14352653D+01, 1.15728219D+01, 1.17428559D+01, B2 + 9 1.19417173D+01, 1.21552371D+01, 1.25560720D+01, 1.30047011D+01, B2 + A 1.34230267D+01, 1.38478479D+01, 1.42237807D+01, 1.48656282D+01, B2 + B 1.51883149D+01, 1.54899875D+01, 1.57716356D+01, 1.60335183D+01, B2 + C 1.65404833D+01, 1.69192964D+01, 1.70924834D+01, 12*0.0D+00/ B2 + DATA TK_C2/ 070820 + 1 1.000000000000, 1.003500068803, 1.008975204486, 1.022975034992, C2 + 2 1.058749924759, 1.150500109400, 1.260725101543, 1.387974810374, C2 + 3 1.477474949136, 1.566400075365, 1.751725042524, 1.932874893883, C2 + 4 2.013174947013, 2.089475028307, 2.185775268665, 2.286725215931, C2 + 5 2.393375111349, 2.481274795711, 2.580349997879, 2.669875055394, C2 + 6 2.786100083517, 2.907800204917, 3.093599979220, 3.261399992803, C2 + 7 3.383649945896, 3.499475078433, 3.720275205817, 3.818624913890, C2 + 8 3.928199935206, 3.998700218325, 4.071550037630, 4.137424820098, C2 + 9 4.199674860797, 4.248225320730, 4.293799806823, 4.337349648845, C2 + A 4.380475042522, 4.422374674151, 4.462374648659, 4.534499924529, C2 + B 4.614999774041, 4.696525012752, 4.773574846023, 4.849600293321, C2 + C 5.031675099912, 5.244574953335, 5.494974875247, 5.648224904051, C2 + D 5.814149728540, 5.925900036386, 5.971175065689, 6.000000000000, C2 + E 7*0.0D+00/ C2 + DATA K_C2/ 070820 + 1 5.11390067D-05, 6.56601668D-02, 1.67446344D-01, 4.23150476D-01, C2 + 2 1.04799307D+00, 2.48167303D+00, 3.93317085D+00, 5.31339009D+00, C2 + 3 6.12840356D+00, 6.83090594D+00, 8.01382817D+00, 8.88873118D+00, C2 + 4 9.20948080D+00, 9.48291470D+00, 9.78798526D+00, 1.00599683D+01, C2 + 5 1.02918398D+01, 1.04419257D+01, 1.05758963D+01, 1.06758810D+01, C2 + 6 1.07899846D+01, 1.09002923D+01, 1.10572574D+01, 1.11848079D+01, C2 + 7 1.12663016D+01, 1.13337380D+01, 1.14425561D+01, 1.14865775D+01, C2 + 8 1.15330235D+01, 1.15607741D+01, 1.15886350D+01, 1.16185401D+01, C2 + 9 1.16633676D+01, 1.17226670D+01, 1.18091436D+01, 1.19268504D+01, C2 + A 1.20789842D+01, 1.22569482D+01, 1.24477037D+01, 1.28188563D+01, C2 + B 1.32372446D+01, 1.36374696D+01, 1.39840995D+01, 1.42948704D+01, C2 + C 1.49277854D+01, 1.55166650D+01, 1.60750250D+01, 1.63718233D+01, C2 + D 1.66690432D+01, 1.68594352D+01, 1.69348870D+01, 1.69824948D+01, C2 + E 7*0.0D+00/ C2 + DATA TK_N2/ 070820 + 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021525001543, N2 + 2 1.055024817960, 1.141074896378, 1.244749872337, 1.360825151606, N2 + 3 1.437850018134, 1.515149856050, 1.662924928770, 1.828074862105, N2 + 4 1.993749864000, 2.103924723524, 2.216699864813, 2.331300209482, N2 + 5 2.452650301873, 2.565599713852, 2.677599790550, 2.795524977496, N2 + 6 2.893850216045, 3.121925295852, 3.264100149857, 3.401299907196, N2 + 7 3.503224727498, 3.610124682919, 3.707500440888, 3.828150230956, N2 + 8 3.901374908766, 3.985849839051, 4.054350165515, 4.133599939964, N2 + 9 4.200649944873, 4.239974796912, 4.277000054082, 4.366350058727, N2 + A 4.405899924854, 4.445549801487, 4.487875135593, 4.555525214586, N2 + B 4.614224908121, 4.655699877589, 4.697500215403, 4.782850196563, N2 + C 4.870450000558, 4.956175191381, 5.149824633289, 5.340375080092, N2 + D 5.539799986468, 5.829225056323, 5.932124953613, 6.000000000000, N2 + E 7*0.0D+00/ N2 + DATA K_N2/ 070820 + 1 -2.08194379D-04, 6.69156843D-02, 1.68943455D-01, 4.25985569D-01, N2 + 2 1.05168413D+00, 2.47048426D+00, 3.87581687D+00, 5.13707623D+00, N2 + 3 5.82924758D+00, 6.42968807D+00, 7.36862336D+00, 8.17611709D+00, N2 + 4 8.80831224D+00, 9.15866219D+00, 9.47439608D+00, 9.76092822D+00, N2 + 5 1.00354661D+01, 1.02705377D+01, 1.04884397D+01, 1.07042126D+01, N2 + 6 1.08739185D+01, 1.12277157D+01, 1.14166360D+01, 1.15756665D+01, N2 + 7 1.16803812D+01, 1.17807180D+01, 1.18686260D+01, 1.19854737D+01, N2 + 8 1.20680243D+01, 1.21779572D+01, 1.22758075D+01, 1.23866421D+01, N2 + 9 1.24641232D+01, 1.24995713D+01, 1.25285794D+01, 1.26193416D+01, N2 + A 1.26905547D+01, 1.27902145D+01, 1.29274000D+01, 1.31965037D+01, N2 + B 1.34555845D+01, 1.36415507D+01, 1.38260468D+01, 1.41831176D+01, N2 + C 1.45151056D+01, 1.48060763D+01, 1.53608607D+01, 1.58078681D+01, N2 + D 1.62105584D+01, 1.67272183D+01, 1.68992470D+01, 1.70104897D+01, N2 + E 7*0.0D+00/ N2 + DATA TK_O2/ 070820 + 1 1.000000000000, 1.003350064949, 1.008475200121, 1.021650003757, O2 + 2 1.055324827549, 1.142074914599, 1.244849875204, 1.360225141294, O2 + 3 1.445750198491, 1.533549828117, 1.619724884734, 1.712000098204, O2 + 4 1.790424982363, 1.877500048586, 1.960425063588, 2.043849837703, O2 + 5 2.167099617620, 2.286000063462, 2.544424942151, 2.967049807646, O2 + 6 3.227324996033, 3.426150009054, 3.590650050801, 3.744100038241, O2 + 7 3.849350234049, 3.965500074298, 4.054400176489, 4.102524960360, O2 + 8 4.149449715174, 4.192600085451, 4.233449921264, 4.275899817823, O2 + 9 4.315799747843, 4.352150034536, 4.391625077471, 4.430425236180, O2 + A 4.467874824365, 4.541599689786, 4.607375064381, 4.680350246965, O2 + B 4.751524752387, 4.829000097420, 4.908775044739, 5.060825286040, O2 + C 5.169199895478, 5.286600193003, 5.402500151897, 5.521300231464, O2 + D 5.711799742126, 5.866700127811, 5.948800013936, 6.000000000000, O2 + E 7*0.0D+00/ O2 + DATA K_O2/ 070820 + 1 3.32626851D-05, 6.50438266D-02, 1.63602180D-01, 4.12105605D-01, O2 + 2 1.01670515D+00, 2.39119289D+00, 3.73137247D+00, 4.94079303D+00, O2 + 3 5.67797241D+00, 6.32214032D+00, 6.86423280D+00, 7.36558121D+00, O2 + 4 7.74074510D+00, 8.11463863D+00, 8.43820041D+00, 8.73864123D+00, O2 + 5 9.14598861D+00, 9.50463992D+00, 1.01859620D+01, 1.10435395D+01, O2 + 6 1.14164868D+01, 1.16299214D+01, 1.17628722D+01, 1.18547511D+01, O2 + 7 1.19028380D+01, 1.19406499D+01, 1.19552589D+01, 1.19577285D+01, O2 + 8 1.19578060D+01, 1.19582550D+01, 1.19626944D+01, 1.19773968D+01, O2 + 9 1.20083571D+01, 1.20588590D+01, 1.21460683D+01, 1.22703136D+01, O2 + A 1.24270139D+01, 1.28192387D+01, 1.32170674D+01, 1.36586682D+01, O2 + B 1.40605975D+01, 1.44532777D+01, 1.48081080D+01, 1.53658871D+01, O2 + C 1.56908546D+01, 1.59948955D+01, 1.62599181D+01, 1.65058957D+01, O2 + D 1.68640482D+01, 1.71338804D+01, 1.72716800D+01, 1.73562085D+01, O2 + E 7*0.0D+00/ O2 + DATA TK_F2/ 070820 + 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021349998443, F2 + 2 1.054549806722, 1.139824872219, 1.242799816429, 1.358725115268, F2 + 3 1.435199938600, 1.511175039670, 1.654050177822, 1.815125065588, F2 + 4 1.987625154283, 2.126149794608, 2.275849808036, 2.408400116039, F2 + 5 2.530149747524, 2.692100031637, 2.842699773059, 2.989049923748, F2 + 6 3.163500205155, 3.277250097704, 3.396975112882, 3.506199921256, F2 + 7 3.620475001212, 3.724675312130, 3.914575035465, 4.045499987383, F2 + 8 4.148549861130, 4.223500053362, 4.295000068424, 4.331450243876, F2 + 9 4.365799936264, 4.433125014210, 4.470875129053, 4.511599960699, F2 + A 4.559700346251, 4.614849799992, 4.677749823692, 4.721125077554, F2 + B 4.763149938383, 4.844075068708, 5.121075123482, 5.313124889047, F2 + C 5.522600009040, 5.664575026039, 5.828950099192, 5.931725018705, F2 + D 5.973400030949, 6.000000000000, 9*0.0D+00/ F2 + DATA K_F2/ 070820 + 1 -2.75304697D-05, 6.54073915D-02, 1.64649641D-01, 4.15276188D-01, F2 + 2 1.02488344D+00, 2.40905136D+00, 3.78581795D+00, 5.02985421D+00, F2 + 3 5.70931178D+00, 6.29400119D+00, 7.19859229D+00, 7.98933325D+00, F2 + 4 8.64991113D+00, 9.08658117D+00, 9.49889136D+00, 9.83047595D+00, F2 + 5 1.01131089D+01, 1.04544632D+01, 1.07311842D+01, 1.09603600D+01, F2 + 6 1.11850510D+01, 1.13057205D+01, 1.14113191D+01, 1.14862642D+01, F2 + 7 1.15400894D+01, 1.15695307D+01, 1.16030578D+01, 1.16363340D+01, F2 + 8 1.16787211D+01, 1.17210230D+01, 1.17738741D+01, 1.18088362D+01, F2 + 9 1.18503887D+01, 1.19735186D+01, 1.20787615D+01, 1.22286307D+01, F2 + A 1.24522144D+01, 1.27524499D+01, 1.31164075D+01, 1.33638971D+01, F2 + B 1.35941328D+01, 1.40031723D+01, 1.50862624D+01, 1.56375292D+01, F2 + C 1.61306564D+01, 1.64234321D+01, 1.67346799D+01, 1.69183534D+01, F2 + D 1.69909615D+01, 1.70368122D+01, 9*0.0D+00/ F2 + DATA TK_Na2/ 070820 + 1 1.000000000000, 1.003000055957, 1.007250183183, 1.018449950655, Na2 + 2 1.047150114489, 1.121024912165, 1.207399978486, 1.307024881268, Na2 + 3 1.376975049071, 1.449299930184, 1.587650093635, 1.728474992303, Na2 + 4 1.872274926045, 2.023474864677, 2.190274648445, 2.349825350482, Na2 + 5 2.508849990790, 2.689399685134, 2.859174788708, 3.002599603046, Na2 + 6 3.119050030405, 3.216499891021, 3.314974587663, 3.409499920036, Na2 + 7 3.516350109861, 3.597874925599, 3.674975183429, 3.709625096213, Na2 + 8 3.742825264747, 3.781224999786, 3.813099905495, 3.841074963500, Na2 + 9 3.868100215034, 3.895575363684, 3.922949755467, 3.959625110744, Na2 + A 4.009850206086, 4.041999615490, 4.079575004273, 4.117975210536, Na2 + B 4.157325231695, 4.234724704067, 4.334700096987, 4.437874947947, Na2 + C 4.538575212977, 4.633549908524, 4.977300005040, 5.089975152627, Na2 + D 5.211149847035, 5.337424643753, 5.475725268422, 5.658925027355, Na2 + E 5.867700269258, 5.948575050869, 5.979824565148, 6.000000000000, Na2 + F 3*0.0D+00/ Na2 + DATA K_Na2/ 070820 + 1 -1.19536922D-05, 5.09854916D-02, 1.22679271D-01, 3.08580074D-01, Na2 + 2 7.65570505D-01, 1.82415377D+00, 2.87555791D+00, 3.88372891D+00, Na2 + 3 4.48407542D+00, 5.02734085D+00, 5.88842709D+00, 6.57773416D+00, Na2 + 4 7.13386952D+00, 7.59371021D+00, 7.98596095D+00, 8.27522256D+00, Na2 + 5 8.50111323D+00, 8.70185222D+00, 8.84997425D+00, 8.94931384D+00, Na2 + 6 9.01146714D+00, 9.04804118D+00, 9.06923883D+00, 9.07696551D+00, Na2 + 7 9.07930176D+00, 9.08436865D+00, 9.09961106D+00, 9.11361883D+00, Na2 + 8 9.13496979D+00, 9.17558232D+00, 9.22933413D+00, 9.29751852D+00, Na2 + 9 9.38656813D+00, 9.50333865D+00, 9.64643361D+00, 9.87557792D+00, Na2 + A 1.02385504D+01, 1.04860420D+01, 1.07778872D+01, 1.10704924D+01, Na2 + B 1.13586008D+01, 1.18806268D+01, 1.24640454D+01, 1.29712821D+01, Na2 + C 1.33913440D+01, 1.37340542D+01, 1.47050549D+01, 1.49823737D+01, Na2 + D 1.52823248D+01, 1.56017467D+01, 1.59538463D+01, 1.64049472D+01, Na2 + E 1.68783229D+01, 1.70489264D+01, 1.71130450D+01, 1.71539313D+01, Na2 + F 3*0.0D+00/ Na2 + DATA TK_Mg2/ 070820 + 1 1.000000000000, 1.006450156217, 1.016424906315, 1.042000006898, Mg2 + 2 1.107525061717, 1.181224858249, 1.275225088499, 1.381475146844, Mg2 + 3 1.494649884539, 1.604200001412, 1.721274821771, 1.866124809896, Mg2 + 4 2.054200128494, 2.265050337800, 2.441674932577, 2.542399563221, Mg2 + 5 2.640825205657, 2.792649574541, 2.942425096265, 3.091874848805, Mg2 + 6 3.267900007750, 3.418799831222, 3.559025203706, 3.621850295319, Mg2 + 7 3.681125107154, 3.752124639063, 3.822950142748, 3.861199920326, Mg2 + 8 3.898674834958, 3.969925254081, 4.010925083311, 4.052824830796, Mg2 + 9 4.081650277522, 4.108574887217, 4.166424728197, 4.200674950257, Mg2 + A 4.234749699808, 4.282700246409, 4.328875109998, 4.415649861256, Mg2 + B 4.513324987041, 4.630550032966, 4.758799973690, 4.905999937971, Mg2 + C 5.049525100676, 5.179450190378, 5.316749944067, 5.447975156494, Mg2 + D 5.579425033087, 5.831850316431, 5.934575320987, 6.000000000000, Mg2 + E 7*0.0D+00/ Mg2 + DATA K_Mg2/ 070820 + 1 -1.24230843D-06, 9.74402745D-02, 2.45576984D-01, 6.11672466D-01, Mg2 + 2 1.46601268D+00, 2.29950785D+00, 3.19700988D+00, 4.02684031D+00, Mg2 + 3 4.73653899D+00, 5.28592873D+00, 5.75304157D+00, 6.19444207D+00, Mg2 + 4 6.59344817D+00, 6.87981422D+00, 7.05426929D+00, 7.14699309D+00, Mg2 + 5 7.24081291D+00, 7.40067780D+00, 7.58168265D+00, 7.78445501D+00, Mg2 + 6 8.04358400D+00, 8.27447096D+00, 8.49180281D+00, 8.59121693D+00, Mg2 + 7 8.68869925D+00, 8.81538726D+00, 8.96220860D+00, 9.05568091D+00, Mg2 + 8 9.16200411D+00, 9.42673644D+00, 9.63267701D+00, 9.89314669D+00, Mg2 + 9 1.01014171D+01, 1.03143738D+01, 1.08125797D+01, 1.11194130D+01, Mg2 + A 1.14238375D+01, 1.18405737D+01, 1.22215008D+01, 1.28720384D+01, Mg2 + B 1.35024523D+01, 1.41354571D+01, 1.47053848D+01, 1.52416554D+01, Mg2 + C 1.56769405D+01, 1.60181040D+01, 1.63404762D+01, 1.66230546D+01, Mg2 + D 1.68883951D+01, 1.73628176D+01, 1.75456621D+01, 1.76595808D+01, Mg2 + E 7*0.0D+00/ Mg2 + DATA TK_Al2/ 070820 + 1 1.000000000000, 1.003150059811, 1.007850194665, 1.019999974527, Al2 + 2 1.051124988521, 1.130400129394, 1.231775065445, 1.346674831667, Al2 + 3 1.441000071757, 1.532524804454, 1.617424840008, 1.698425085937, Al2 + 4 1.808724926556, 1.916424987662, 2.149574691467, 2.314124725132, Al2 + 5 2.471550014585, 2.698025148278, 2.891525099871, 3.084925067575, Al2 + 6 3.171049904302, 3.253824859412, 3.351700104448, 3.449399895564, Al2 + 7 3.550650089429, 3.654999730582, 3.748275282728, 3.842224769828, Al2 + 8 3.912950316113, 3.991150025182, 4.022475062286, 4.054600220387, Al2 + 9 4.089350023862, 4.121750246054, 4.214400041029, 4.263399995483, Al2 + A 4.314924585617, 4.389775307907, 4.461624775435, 4.557024953535, Al2 + B 4.653375015871, 4.861349952757, 4.996650229328, 5.147525045055, Al2 + C 5.295924929865, 5.446900105643, 5.666274737077, 5.834850051023, Al2 + D 5.937125056680, 6.000000000000, 9*0.0D+00/ Al2 + DATA K_Al2/ 070820 + 1 1.70085395D-05, 5.17515379D-02, 1.28306147D-01, 3.22758136D-01, Al2 + 2 7.99037442D-01, 1.88265851D+00, 3.03770568D+00, 4.09782512D+00, Al2 + 3 4.81466431D+00, 5.40979150D+00, 5.89558983D+00, 6.31553622D+00, Al2 + 4 6.83815897D+00, 7.30585327D+00, 8.18283650D+00, 8.68233935D+00, Al2 + 5 9.06929431D+00, 9.49314725D+00, 9.75982447D+00, 9.96288111D+00, Al2 + 6 1.00368369D+01, 1.00985009D+01, 1.01573978D+01, 1.01974079D+01, Al2 + 7 1.02173884D+01, 1.02203413D+01, 1.02182204D+01, 1.02277569D+01, Al2 + 8 1.02616630D+01, 1.03606045D+01, 1.04284051D+01, 1.05186195D+01, Al2 + 9 1.06409337D+01, 1.07772395D+01, 1.12572699D+01, 1.15408494D+01, Al2 + A 1.18432767D+01, 1.22716956D+01, 1.26584182D+01, 1.31267601D+01, Al2 + B 1.35476854D+01, 1.43026127D+01, 1.47048653D+01, 1.50932964D+01, Al2 + C 1.54296589D+01, 1.57383834D+01, 1.61460064D+01, 1.64373230D+01, Al2 + D 1.66077426D+01, 1.67106857D+01, 9*0.0D+00/ Al2 + DATA TK_Si2/ 070820 + 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019949973757, Si2 + 2 1.050950017712, 1.130750136114, 1.236625157798, 1.339125137049, Si2 + 3 1.436249973092, 1.534799856974, 1.637649824688, 1.744474882397, Si2 + 4 1.891949909948, 2.015875195219, 2.290249905838, 2.403524970503, Si2 + 5 2.521550192427, 2.762324828195, 2.904949745130, 3.109449751507, Si2 + 6 3.343875041914, 3.452175256843, 3.564674621600, 3.669674994007, Si2 + 7 3.786925265763, 3.861800048252, 3.903949908235, 3.948775013545, Si2 + 8 3.983599880554, 4.017025017013, 4.093724983579, 4.121600213925, Si2 + 9 4.150149656911, 4.181650027276, 4.210924886046, 4.293974844973, Si2 + A 4.338749879332, 4.385775091629, 4.461199847275, 4.534099996223, Si2 + B 4.612025103128, 4.687425025045, 4.904224861275, 5.041524718886, Si2 + C 5.177649784867, 5.313574813190, 5.452575340326, 5.668849823549, Si2 + D 5.842249758177, 5.939749622505, 6.000000000000, 8*0.0D+00/ Si2 + DATA K_Si2/ 070820 + 1 -1.84727289D-05, 4.80334299D-02, 1.18767277D-01, 2.99060737D-01, Si2 + 2 7.40050670D-01, 1.75510703D+00, 2.87708178D+00, 3.77351031D+00, Si2 + 3 4.49705342D+00, 5.14380381D+00, 5.75409681D+00, 6.33719642D+00, Si2 + 4 7.07599920D+00, 7.64617537D+00, 8.73923359D+00, 9.11264033D+00, Si2 + 5 9.45059459D+00, 9.99156318D+00, 1.02337527D+01, 1.05058017D+01, Si2 + 6 1.07459601D+01, 1.08441029D+01, 1.09427073D+01, 1.10312548D+01, Si2 + 7 1.11197403D+01, 1.11657569D+01, 1.11880329D+01, 1.12110841D+01, Si2 + 8 1.12314718D+01, 1.12568071D+01, 1.13629772D+01, 1.14282144D+01, Si2 + 9 1.15142468D+01, 1.16330640D+01, 1.17651361D+01, 1.22254781D+01, Si2 + A 1.25017013D+01, 1.27949555D+01, 1.32499423D+01, 1.36572441D+01, Si2 + B 1.40521666D+01, 1.43959050D+01, 1.52089215D+01, 1.56210676D+01, Si2 + C 1.59741000D+01, 1.62858452D+01, 1.65739243D+01, 1.69799817D+01, Si2 + D 1.72811507D+01, 1.74440951D+01, 1.75430295D+01, 8*0.0D+00/ Si2 + DATA TK_P2/ 070820 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021124994457, P2 + 2 1.053974793384, 1.138449836308, 1.238974926691, 1.352149965314, P2 + 3 1.429624807780, 1.507875172505, 1.580249921682, 1.658799804729, P2 + 4 1.738650004221, 1.824249957372, 1.992074822467, 2.111499983441, P2 + 5 2.237900116316, 2.360049656362, 2.473024973450, 2.640325287280, P2 + 6 2.783175154106, 3.094850237404, 3.303625012611, 3.409124987719, P2 + 7 3.528075062004, 3.623500252762, 3.688274878783, 3.748025325561, P2 + 8 3.874450081254, 3.946575014898, 4.026775002229, 4.098825137837, P2 + 9 4.174550097804, 4.209575112953, 4.245750068769, 4.282575268305, P2 + A 4.316449889925, 4.399149752829, 4.470125258869, 4.549800160396, P2 + B 4.625049972619, 4.712924715917, 4.802974876056, 4.986024862313, P2 + C 5.103524780689, 5.230724695605, 5.354799566798, 5.481824921646, P2 + D 5.686875110848, 5.851850071635, 5.943349967529, 6.000000000000, P2 + E 7*0.0D+00/ P2 + DATA K_P2/ 070820 + 1 3.78754976D-07, 6.38417012D-02, 1.60449094D-01, 4.04076178D-01, P2 + 2 9.97609411D-01, 2.34870993D+00, 3.67777891D+00, 4.88538762D+00, P2 + 3 5.57119221D+00, 6.16944792D+00, 6.65189468D+00, 7.11084930D+00, P2 + 4 7.51960236D+00, 7.90410848D+00, 8.53260244D+00, 8.90366986D+00, P2 + 5 9.24581643D+00, 9.53748081D+00, 9.77827534D+00, 1.00883503D+01, P2 + 6 1.03122235D+01, 1.06904317D+01, 1.08804041D+01, 1.09649228D+01, P2 + 7 1.10603844D+01, 1.11450635D+01, 1.12088147D+01, 1.12708537D+01, P2 + 8 1.13936720D+01, 1.14424617D+01, 1.14716667D+01, 1.14889486D+01, P2 + 9 1.15357077D+01, 1.15820208D+01, 1.16534393D+01, 1.17535031D+01, P2 + A 1.18694887D+01, 1.22277013D+01, 1.25790236D+01, 1.29756923D+01, P2 + B 1.33297374D+01, 1.37071741D+01, 1.40529230D+01, 1.46459347D+01, P2 + C 1.49657799D+01, 1.52725768D+01, 1.55419137D+01, 1.57949198D+01, P2 + D 1.61696769D+01, 1.64511955D+01, 1.66021699D+01, 1.66942310D+01, P2 + E 7*0.0D+00/ P2 + DATA TK_S2/ 070820 + 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020599985156, S2 + 2 1.052624762068, 1.134975233961, 1.233150094532, 1.344674830911, S2 + 3 1.419925078071, 1.495199897350, 1.638424837036, 1.795550082201, S2 + 4 1.959025020674, 2.070324752875, 2.177074844008, 2.272799982740, S2 + 5 2.363699989788, 2.516850040846, 2.681550046376, 2.891500103967, S2 + 6 3.118275160267, 3.312849963484, 3.465600040711, 3.601950063454, S2 + 7 3.746400179161, 3.871950296371, 3.959400149148, 4.042974630133, S2 + 8 4.122025304956, 4.199474895196, 4.239124933759, 4.280799912191, S2 + 9 4.321800070050, 4.361349938855, 4.442350069748, 4.514000132424, S2 + A 4.592974844105, 4.669875059075, 4.744524958365, 4.816374888217, S2 + B 5.011349999844, 5.113250064839, 5.218574969204, 5.339600061039, S2 + C 5.463399824901, 5.622525419958, 5.802149827819, 5.921499829717, S2 + D 5.969450151519, 6.000000000000, 9*0.0D+00/ S2 + DATA K_S2/ 070820 + 1 6.38358333D-05, 6.09142843D-02, 1.51639560D-01, 3.81670563D-01, S2 + 2 9.42933463D-01, 2.22484285D+00, 3.49463293D+00, 4.66419139D+00, S2 + 3 5.32167392D+00, 5.89268700D+00, 6.78750964D+00, 7.55162636D+00, S2 + 4 8.17799566D+00, 8.53615794D+00, 8.84433749D+00, 9.10042267D+00, S2 + 5 9.33094067D+00, 9.69614283D+00, 1.00528372D+01, 1.04404770D+01, S2 + 6 1.07710248D+01, 1.09925713D+01, 1.11383148D+01, 1.12575350D+01, S2 + 7 1.13795478D+01, 1.14798799D+01, 1.15407811D+01, 1.15887114D+01, S2 + 8 1.16315033D+01, 1.16970606D+01, 1.17548828D+01, 1.18438393D+01, S2 + 9 1.19650668D+01, 1.21144170D+01, 1.24991209D+01, 1.28841076D+01, S2 + A 1.33083926D+01, 1.36959395D+01, 1.40394770D+01, 1.43395001D+01, S2 + B 1.50257199D+01, 1.53265912D+01, 1.56065700D+01, 1.58972474D+01, S2 + C 1.61674485D+01, 1.64841825D+01, 1.68121902D+01, 1.70180523D+01, S2 + D 1.70987262D+01, 1.71496100D+01, 9*0.0D+00/ S2 + DATA TK_Cl2/ 070820 + 1 1.000000000000, 1.003325064307, 1.008375199248, 1.021399999329, Cl2 + 2 1.054699810202, 1.140199880434, 1.242799816429, 1.358450110489, Cl2 + 3 1.433699904374, 1.509275208607, 1.651825126493, 1.808074918175, Cl2 + 4 1.970774815903, 2.097924940922, 2.215900001848, 2.524874644040, Cl2 + 5 2.644800424827, 2.770175445661, 3.023849823597, 3.224875367076, Cl2 + 6 3.355824715652, 3.421324868690, 3.483699882011, 3.619999899611, Cl2 + 7 3.678975073808, 3.737950099543, 3.866950199703, 3.929000107706, Cl2 + 8 3.993000230320, 4.057174935362, 4.123875174874, 4.182424897733, Cl2 + 9 4.238450042431, 4.274424722704, 4.310150379377, 4.343549967559, Cl2 + A 4.376649722414, 4.417099621860, 4.459275171441, 4.492075212998, Cl2 + B 4.525149664505, 4.565449682232, 4.603224834899, 4.676374966655, Cl2 + C 4.749775039458, 4.822025138116, 5.016100148617, 5.124825022412, Cl2 + D 5.240174793139, 5.357500067096, 5.485974871398, 5.630899954685, Cl2 + E 5.801824883034, 5.921624808286, 5.969475156777, 6.000000000000, Cl2 + F 3*0.0D+00/ Cl2 + DATA K_Cl2/ 070820 + 1 1.96536996D-05, 6.47783719D-02, 1.62255281D-01, 4.08897847D-01, Cl2 + 2 1.00943469D+00, 2.37233827D+00, 3.72017982D+00, 4.94109439D+00, Cl2 + 3 5.60009868D+00, 6.17452397D+00, 7.06704913D+00, 7.82926824D+00, Cl2 + 4 8.45409343D+00, 8.85684717D+00, 9.18001056D+00, 9.85630458D+00, Cl2 + 5 1.00706186D+01, 1.02750182D+01, 1.06367054D+01, 1.08739436D+01, Cl2 + 6 1.10043673D+01, 1.10614401D+01, 1.11081967D+01, 1.11580414D+01, Cl2 + 7 1.11427635D+01, 1.11017096D+01, 1.09541247D+01, 1.08773125D+01, Cl2 + 8 1.08060625D+01, 1.07478954D+01, 1.07068257D+01, 1.06961289D+01, Cl2 + 9 1.07256647D+01, 1.07778889D+01, 1.08653222D+01, 1.09844967D+01, Cl2 + A 1.11392369D+01, 1.13720369D+01, 1.16518086D+01, 1.18842055D+01, Cl2 + B 1.21234136D+01, 1.24133078D+01, 1.26777617D+01, 1.31585780D+01, Cl2 + C 1.35933739D+01, 1.39754918D+01, 1.48129291D+01, 1.51892478D+01, Cl2 + D 1.55358785D+01, 1.58460214D+01, 1.61487924D+01, 1.64563737D+01, Cl2 + E 1.67864654D+01, 1.70028762D+01, 1.70866890D+01, 1.71394860D+01, Cl2 + F 3*0.0D+00/ Cl2 + DATA TK_K2/ 070820 + 1 1.000000000000, 1.007200181497, 1.018299948344, 1.046775108126, K2 + 2 1.119899879426, 1.206474963003, 1.305949843189, 1.373149969244, K2 + 3 1.440625060817, 1.568225124173, 1.704524916299, 1.850774916907, K2 + 4 1.993624860865, 2.146550186181, 2.295499996751, 2.445899870240, K2 + 5 2.627524596362, 2.814374699941, 2.955550042544, 3.068699915787, K2 + 6 3.168574763785, 3.260375159461, 3.352649943920, 3.443749908072, K2 + 7 3.531174983946, 3.607325038594, 3.674800144613, 3.742275272287, K2 + 8 3.774474703452, 3.808575107631, 3.841024971920, 3.872525405936, K2 + 9 3.922199713204, 3.970325215337, 4.005724982731, 4.041249749114, K2 + A 4.085774915417, 4.127549595413, 4.207000352987, 4.289075100649, K2 + B 4.382074774283, 4.481774934866, 4.606774930214, 4.732375061725, K2 + C 4.841724871947, 4.949174949806, 5.050025200716, 5.328600159765, K2 + D 5.443649903871, 5.572050123547, 5.845375211784, 5.939424676246, K2 + E 5.976150188536, 6.000000000000, 5*0.0D+00/ K2 + DATA K_K2/ 070820 + 1 -7.03590803D-06, 1.20377519D-01, 3.02442683D-01, 7.50668317D-01, K2 + 2 1.78767381D+00, 2.83136711D+00, 3.82811171D+00, 4.40020139D+00, K2 + 3 4.90546686D+00, 5.70296940D+00, 6.37128015D+00, 6.92604431D+00, K2 + 4 7.34403417D+00, 7.68964292D+00, 7.95098897D+00, 8.15937850D+00, K2 + 5 8.35685187D+00, 8.51415442D+00, 8.60734607D+00, 8.66612347D+00, K2 + 6 8.70461092D+00, 8.72744848D+00, 8.73974660D+00, 8.74824142D+00, K2 + 7 8.76389152D+00, 8.79466046D+00, 8.84856071D+00, 8.95113575D+00, K2 + 8 9.02795538D+00, 9.13578779D+00, 9.26706308D+00, 9.42179808D+00, K2 + 9 9.71368025D+00, 1.00348612D+01, 1.02823532D+01, 1.05318715D+01, K2 + A 1.08380451D+01, 1.11132031D+01, 1.15952685D+01, 1.20343275D+01, K2 + B 1.24663940D+01, 1.28655815D+01, 1.32944391D+01, 1.36696561D+01, K2 + C 1.39690547D+01, 1.42506145D+01, 1.45091609D+01, 1.51966402D+01, K2 + D 1.54626828D+01, 1.57439271D+01, 1.62900121D+01, 1.64639189D+01, K2 + E 1.65302346D+01, 1.65728613D+01, 5*0.0D+00/ K2 + DATA TK_Cu2/ 070820 + 1 1.000000000000, 1.003100058526, 1.007650192919, 1.019474966441, Cu2 + 2 1.049725170042, 1.127600053787, 1.219774836951, 1.324799857691, Cu2 + 3 1.398400053805, 1.473624868030, 1.545000098030, 1.620324895695, Cu2 + 4 1.766424902361, 1.912324914194, 2.071700047500, 2.245825054256, Cu2 + 5 2.433225031906, 2.622375388324, 2.759900211334, 2.902000053439, Cu2 + 6 3.132199761923, 3.285875039251, 3.359999634096, 3.427499778529, Cu2 + 7 3.615874959360, 3.713099761885, 3.803424961435, 3.863200081929, Cu2 + 8 3.928049902862, 3.990399863203, 4.045275025611, 4.088499839270, Cu2 + 9 4.135850091998, 4.181150110851, 4.223024951426, 4.275799796345, Cu2 + A 4.326325086212, 4.406024952679, 4.487100115295, 4.582950370679, Cu2 + B 4.679525204270, 4.885500135922, 5.109599718430, 5.247150339776, Cu2 + C 5.382949792959, 5.613799974005, 5.799450073163, 5.924550090163, Cu2 + D 5.970450190031, 6.000000000000, 9*0.0D+00/ Cu2 + DATA K_Cu2/ 070820 + 1 2.12731844D-05, 5.63360925D-02, 1.38320869D-01, 3.47745187D-01, Cu2 + 2 8.60387604D-01, 2.04052213D+00, 3.21413218D+00, 4.31227438D+00, Cu2 + 3 4.95864234D+00, 5.53303678D+00, 6.00996448D+00, 6.45262513D+00, Cu2 + 4 7.16844785D+00, 7.73844453D+00, 8.23655081D+00, 8.66451667D+00, Cu2 + 5 9.01901320D+00, 9.29259297D+00, 9.45184379D+00, 9.58986480D+00, Cu2 + 6 9.77033931D+00, 9.86777177D+00, 9.91008085D+00, 9.94784347D+00, Cu2 + 7 1.00740688D+01, 1.01686797D+01, 1.02797524D+01, 1.03656988D+01, Cu2 + 8 1.04734282D+01, 1.06002508D+01, 1.07432799D+01, 1.08854726D+01, Cu2 + 9 1.10772481D+01, 1.12968702D+01, 1.15273965D+01, 1.18447605D+01, Cu2 + A 1.21632051D+01, 1.26663072D+01, 1.31534924D+01, 1.36798537D+01, Cu2 + B 1.41522445D+01, 1.49866421D+01, 1.56881315D+01, 1.60434140D+01, Cu2 + C 1.63544085D+01, 1.68203248D+01, 1.71574480D+01, 1.73723976D+01, Cu2 + D 1.74494178D+01, 1.74985561D+01, 9*0.0D+00/ Cu2 + DATA TK_As2/ 070820 + 1 1.000000000000, 1.003375065592, 1.008550200776, 1.021850007300, As2 + 2 1.055824843530, 1.143299942394, 1.247824942832, 1.365649795744, As2 + 3 1.449349921520, 1.534774856397, 1.614249909098, 1.696700225957, As2 + 4 1.856525042630, 2.019050260959, 2.157700255343, 2.292099603631, As2 + 5 2.641475099546, 2.914050110748, 3.207775399932, 3.296749786015, As2 + 6 3.384725164705, 3.559150229543, 3.623175311778, 3.687150063945, As2 + 7 3.815099607631, 3.893950241463, 3.973925153770, 4.052224806827, As2 + 8 4.119824900543, 4.178800051643, 4.233849853124, 4.288100268676, As2 + 9 4.339199971421, 4.391675068848, 4.458225347152, 4.516600072270, As2 + A 4.608949842855, 4.704899945184, 4.783025167947, 4.859849684144, As2 + B 5.034274979914, 5.242050214216, 5.484524740656, 5.809550336930, As2 + C 5.924300037494, 6.000000000000, 13*0.0D+00/ As2 + DATA K_As2/ 070820 + 1 2.48686085D-05, 6.65915672D-02, 1.67729175D-01, 4.22612703D-01, As2 + 2 1.04205382D+00, 2.44776573D+00, 3.82632216D+00, 5.06993617D+00, As2 + 3 5.79552858D+00, 6.42775325D+00, 6.93476576D+00, 7.39236752D+00, As2 + 4 8.12379399D+00, 8.71155367D+00, 9.12245499D+00, 9.45788306D+00, As2 + 5 1.01021166D+01, 1.04381740D+01, 1.07005682D+01, 1.07669823D+01, As2 + 6 1.08297443D+01, 1.09590717D+01, 1.10126311D+01, 1.10700876D+01, As2 + 7 1.11894238D+01, 1.12576424D+01, 1.13188694D+01, 1.13759889D+01, As2 + 8 1.14341499D+01, 1.15037640D+01, 1.15949360D+01, 1.17164176D+01, As2 + 9 1.18611953D+01, 1.20370643D+01, 1.22883082D+01, 1.25220325D+01, As2 + A 1.28929985D+01, 1.32586752D+01, 1.35340411D+01, 1.37841657D+01, As2 + B 1.42834295D+01, 1.47816736D+01, 1.52764258D+01, 1.58564424D+01, As2 + C 1.60478466D+01, 1.61715927D+01, 13*0.0D+00/ As2 + DATA TK_Se2/ 070820 + 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020849989585, Se2 + 2 1.053249776566, 1.136699946892, 1.235950141826, 1.347849867090, Se2 + 3 1.426374951254, 1.506450146727, 1.581674949906, 1.661124872387, Se2 + 4 1.817975146318, 1.981825055474, 2.087124677147, 2.189824616805, Se2 + 5 2.309550331654, 2.445699826712, 2.615199801691, 2.815524706528, Se2 + 6 2.978249838697, 3.070899883301, 3.158225137189, 3.318949866398, Se2 + 7 3.468124849162, 3.660750013078, 3.857800028514, 3.931849991384, Se2 + 8 4.007974798538, 4.078225220718, 4.143525134424, 4.193324970032, Se2 + 9 4.240599920589, 4.286000054952, 4.330775095288, 4.373725205502, Se2 + A 4.414849993336, 4.489399868596, 4.572450206852, 4.657150182103, Se2 + B 4.736124891065, 4.814974584827, 4.998650222115, 5.108524900399, Se2 + C 5.224625294791, 5.360574773907, 5.483699873725, 5.640075340344, Se2 + D 5.805700190981, 5.922824726743, 5.969975261950, 6.000000000000, Se2 + E 7*0.0D+00/ Se2 + DATA K_Se2/ 070820 + 1 1.99707354D-05, 6.18708209D-02, 1.54782905D-01, 3.89490523D-01, Se2 + 2 9.61679113D-01, 2.26858189D+00, 3.55704354D+00, 4.73304128D+00, Se2 + 3 5.41821671D+00, 6.02037747D+00, 6.51185522D+00, 6.96574612D+00, Se2 + 4 7.70634846D+00, 8.31577301D+00, 8.64096356D+00, 8.91621276D+00, Se2 + 5 9.18909072D+00, 9.44076916D+00, 9.67863390D+00, 9.88608270D+00, Se2 + 6 1.00315450D+01, 1.01153572D+01, 1.01972751D+01, 1.03542411D+01, Se2 + 7 1.05025311D+01, 1.06929635D+01, 1.08737659D+01, 1.09308553D+01, Se2 + 8 1.09824879D+01, 1.10303830D+01, 1.10896408D+01, 1.11583568D+01, Se2 + 9 1.12540683D+01, 1.13811640D+01, 1.15420004D+01, 1.17256709D+01, Se2 + A 1.19218020D+01, 1.23039482D+01, 1.27331472D+01, 1.31462784D+01, Se2 + B 1.34991022D+01, 1.38189611D+01, 1.44526285D+01, 1.47711087D+01, Se2 + C 1.50701569D+01, 1.53826254D+01, 1.56392350D+01, 1.59390848D+01, Se2 + D 1.62344207D+01, 1.64336430D+01, 1.65121336D+01, 1.65616797D+01, Se2 + E 7*0.0D+00/ Se2 + DATA TK_Sb2/ 070820 + 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020849989585, Sb2 + 2 1.053299777726, 1.136849921505, 1.236250148925, 1.348324877791, Sb2 + 3 1.427599765747, 1.508750195069, 1.584700041012, 1.665024962998, Sb2 + 4 1.739949788708, 1.820075194240, 1.979274988472, 2.110799840847, Sb2 + 5 2.249125144583, 2.401249875395, 2.561625149061, 2.697575225876, Sb2 + 6 2.836324810179, 3.104049690058, 3.210899880046, 3.321274969799, Sb2 + 7 3.527100072700, 3.604649594997, 3.682399891709, 3.840575047705, Sb2 + 8 3.920674982128, 4.003849856896, 4.063999748345, 4.132824774571, Sb2 + 9 4.181874989666, 4.238200082680, 4.309550310016, 4.359424746228, Sb2 + A 4.415224931424, 4.493900067978, 4.583775228243, 4.669099889455, Sb2 + B 4.753649834486, 4.946600045381, 5.064674636108, 5.202300320203, Sb2 + C 5.330375002502, 5.463874925982, 5.676124999240, 5.846600008624, Sb2 + D 5.941424882034, 6.000000000000, 9*0.0D+00/ Sb2 + DATA K_Sb2/ 070820 + 1 -2.71355984D-05, 6.41735660D-02, 1.60612938D-01, 4.04216482D-01, Sb2 + 2 9.98884746D-01, 2.35587028D+00, 3.69274231D+00, 4.91129339D+00, Sb2 + 3 5.62548341D+00, 6.25383299D+00, 6.76337331D+00, 7.23334925D+00, Sb2 + 4 7.61810082D+00, 7.98135901D+00, 8.58328428D+00, 8.98386997D+00, Sb2 + 5 9.32947400D+00, 9.63661370D+00, 9.89500298D+00, 1.00734238D+01, Sb2 + 6 1.02261842D+01, 1.04615635D+01, 1.05403384D+01, 1.06173727D+01, Sb2 + 7 1.07756053D+01, 1.08509219D+01, 1.09378666D+01, 1.11379006D+01, Sb2 + 8 1.12406463D+01, 1.13473307D+01, 1.14324517D+01, 1.15548029D+01, Sb2 + 9 1.16696445D+01, 1.18381266D+01, 1.21069925D+01, 1.23227308D+01, Sb2 + A 1.25784819D+01, 1.29436122D+01, 1.33434439D+01, 1.36939003D+01, Sb2 + B 1.40104919D+01, 1.46289723D+01, 1.49489062D+01, 1.52795597D+01, Sb2 + C 1.55561141D+01, 1.58207519D+01, 1.62071369D+01, 1.64972575D+01, Sb2 + D 1.66533872D+01, 1.67483970D+01, 9*0.0D+00/ Sb2 + DATA TK_Te2/ 070820 + 1 1.000000000000, 1.003225061738, 1.008100196847, 1.020649986042, Te2 + 2 1.052774765548, 1.135500149987, 1.233675101574, 1.344724822426, Te2 + 3 1.422450123611, 1.502225057925, 1.575999835006, 1.656474950577, Te2 + 4 1.733625107285, 1.813950037592, 1.972974870277, 2.209425148847, Te2 + 5 2.502699632982, 2.711949717622, 2.909274954342, 3.058275053410, Te2 + 6 3.192775063649, 3.347249909062, 3.493875085814, 3.640375267889, Te2 + 7 3.763800075280, 3.852299981776, 3.938549842429, 4.014675269200, Te2 + 8 4.084975051258, 4.145275408466, 4.197525230585, 4.249175159809, Te2 + 9 4.298424850387, 4.349025170097, 4.410950054713, 4.472224895384, Te2 + A 4.562924943370, 4.655149762083, 4.733799856628, 4.810525327923, Te2 + B 4.985999856890, 5.211124851613, 5.345500188722, 5.469600171425, Te2 + C 5.633624931787, 5.809225266460, 5.923799932155, 5.970375202893, Te2 + D 6.000000000000, 10*0.0D+00/ Te2 + DATA K_Te2/ 070820 + 1 -2.22806564D-05, 6.10403393D-02, 1.52548596D-01, 3.83822220D-01, Te2 + 2 9.48669676D-01, 2.23993185D+00, 3.51261412D+00, 4.68028482D+00, Te2 + 3 5.35989776D+00, 5.96162496D+00, 6.44575282D+00, 6.90752398D+00, Te2 + 4 7.29557532D+00, 7.65172072D+00, 8.23953410D+00, 8.89180550D+00, Te2 + 5 9.43957801D+00, 9.71078044D+00, 9.89897384D+00, 1.00031726D+01, Te2 + 6 1.00779732D+01, 1.01594035D+01, 1.02497000D+01, 1.03598891D+01, Te2 + 7 1.04620724D+01, 1.05342467D+01, 1.06018752D+01, 1.06639165D+01, Te2 + 8 1.07346182D+01, 1.08202399D+01, 1.09257955D+01, 1.10677361D+01, Te2 + 9 1.12406020D+01, 1.14523863D+01, 1.17450589D+01, 1.20524854D+01, Te2 + A 1.25069999D+01, 1.29423499D+01, 1.32834084D+01, 1.35883337D+01, Te2 + B 1.41924658D+01, 1.48182064D+01, 1.51343525D+01, 1.53991736D+01, Te2 + C 1.57198147D+01, 1.60369508D+01, 1.62336692D+01, 1.63118785D+01, Te2 + D 1.63611705D+01, 10*0.0D+00/ Te2 + DATA TK_I2/ 070820 + 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020199978070, I2 + 2 1.051599909290, 1.132525170361, 1.228149961511, 1.336625073803, I2 + 3 1.414324937214, 1.494499880394, 1.569150149865, 1.648975066210, I2 + 4 1.726549946246, 1.806599883715, 1.966625187309, 2.167474560106, I2 + 5 2.386175026043, 2.580149956489, 2.784224977262, 2.957175387020, I2 + 6 3.135125209390, 3.204225059414, 3.272824990983, 3.339425039856, I2 + 7 3.396025280421, 3.489999756686, 3.574999800273, 3.711974717061, I2 + 8 3.798824939757, 3.914225095912, 3.988799984007, 4.059050204265, I2 + 9 4.095250210775, 4.129550030461, 4.166499715825, 4.205375005989, I2 + A 4.241350080217, 4.277050064821, 4.319824736889, 4.363774966168, I2 + B 4.399524690111, 4.435575322478, 4.480599684053, 4.522025102185, I2 + C 4.599500288519, 4.671824776235, 4.741150014882, 4.832225421394, I2 + D 4.944724753234, 5.077950262269, 5.209225175753, 5.331725282637, I2 + E 5.459325160978, 5.670874925753, 5.840425064599, 5.939224709317, I2 + F 6.000000000000, 2*0.0D+00/ I2 + DATA K_I2/ 070820 + 1 -1.01347474D-05, 6.19563658D-02, 1.53878077D-01, 3.87172827D-01, I2 + 2 9.57100908D-01, 2.26394356D+00, 3.55116584D+00, 4.74024856D+00, I2 + 3 5.44938720D+00, 6.07951355D+00, 6.58856221D+00, 7.06352071D+00, I2 + 4 7.46718941D+00, 7.83308965D+00, 8.43836067D+00, 9.01185099D+00, I2 + 5 9.46313374D+00, 9.75671837D+00, 9.99169558D+00, 1.01497441D+01, I2 + 6 1.02843179D+01, 1.03300869D+01, 1.03712407D+01, 1.04049703D+01, I2 + 7 1.04258273D+01, 1.04350785D+01, 1.04079684D+01, 1.03069580D+01, I2 + 8 1.02333135D+01, 1.01548714D+01, 1.01245905D+01, 1.01194473D+01, I2 + 9 1.01319299D+01, 1.01592145D+01, 1.02126291D+01, 1.03047529D+01, I2 + A 1.04293413D+01, 1.05919519D+01, 1.08319247D+01, 1.11150555D+01, I2 + B 1.13601788D+01, 1.16115336D+01, 1.19218292D+01, 1.21975511D+01, I2 + C 1.26777355D+01, 1.30804236D+01, 1.34267984D+01, 1.38295474D+01, I2 + D 1.42585094D+01, 1.46898747D+01, 1.50540465D+01, 1.53536415D+01, I2 + E 1.56351162D+01, 1.60536259D+01, 1.63598260D+01, 1.65300747D+01, I2 + F 1.66324970D+01, 2*0.0D+00/ I2 + DATA TK_Cs2/ 070820 + 1 1.000000000000, 1.006875170543, 1.017499936023, 1.044750072213, Cs2 + 2 1.114624838756, 1.192925118979, 1.293375057453, 1.410024850941, Cs2 + 3 1.535549866210, 1.663049930801, 1.800950024763, 1.944000145851, Cs2 + 4 2.092399757222, 2.239549859796, 2.387149864536, 2.570999914853, Cs2 + 5 2.732625048618, 2.876224796267, 2.998375276372, 3.084400149204, Cs2 + 6 3.176025015916, 3.268650169465, 3.367000179791, 3.453575156692, Cs2 + 7 3.533450114413, 3.600350323758, 3.664999939542, 3.702200270153, Cs2 + 8 3.740074781475, 3.775049630095, 3.809500301903, 3.862975119076, Cs2 + 9 3.914824992288, 3.952825281577, 3.990799949592, 4.038675188777, Cs2 + A 4.083425303097, 4.167624577773, 4.271050282104, 4.374000158301, Cs2 + B 4.488050104954, 4.602899890121, 4.783325118891, 4.960949888797, Cs2 + C 5.140700221178, 5.318324970073, 5.596550012781, 5.850950213048, Cs2 + D 5.941499897869, 6.000000000000, 9*0.0D+00/ Cs2 + DATA K_Cs2/ 070820 + 1 7.36910846D-06, 1.12463297D-01, 2.83085096D-01, 7.03688335D-01, Cs2 + 2 1.67889634D+00, 2.61622770D+00, 3.61742379D+00, 4.54948654D+00, Cs2 + 3 5.33456142D+00, 5.95350980D+00, 6.46938962D+00, 6.87867498D+00, Cs2 + 4 7.20400371D+00, 7.45401662D+00, 7.65199580D+00, 7.84527145D+00, Cs2 + 5 7.97872959D+00, 8.07238519D+00, 8.12993460D+00, 8.15433211D+00, Cs2 + 6 8.16425529D+00, 8.16176442D+00, 8.15758783D+00, 8.16693097D+00, Cs2 + 7 8.20065601D+00, 8.26160144D+00, 8.36896656D+00, 8.46369892D+00, Cs2 + 8 8.59320010D+00, 8.74691956D+00, 8.93146649D+00, 9.27548337D+00, Cs2 + 9 9.65505663D+00, 9.94658649D+00, 1.02392422D+01, 1.06004050D+01, Cs2 + A 1.09237005D+01, 1.14840664D+01, 1.20829219D+01, 1.25903389D+01, Cs2 + B 1.30672672D+01, 1.34761076D+01, 1.40120495D+01, 1.44514147D+01, Cs2 + C 1.48373068D+01, 1.51801417D+01, 1.56693140D+01, 1.60865415D+01, Cs2 + D 1.62308026D+01, 1.63231419D+01, 9*0.0D+00/ Cs2 + DATA TK_H2p/ 070820 + 1 1.000000000000, 1.003675073299, 1.009500209069, 1.024300080117, H2+ + 2 1.061974997274, 1.160399852484, 1.307299891009, 1.397400028477, H2+ + 3 1.498149948712, 1.587250085106, 1.682949893362, 1.778500176684, H2+ + 4 1.869674878094, 1.957574968949, 2.155324817922, 2.312924937324, H2+ + 5 2.454824951102, 2.577575342110, 2.691449893250, 2.858274948187, H2+ + 6 3.055750173084, 3.249375109517, 3.510725105079, 3.621250166981, H2+ + 7 3.730474659184, 3.992100230355, 4.060125383935, 4.120349946186, H2+ + 8 4.258324874168, 4.324649860941, 4.396950123913, 4.435525330474, H2+ + 9 4.474325228356, 4.550375138043, 4.627024666189, 4.708425302212, H2+ + A 4.791224759070, 4.970050244671, 5.181999975472, 5.533650066126, H2+ + B 5.840200102377, 6.000000000000, 17*0.0D+00/ H2+ + DATA K_H2p/ 070820 + 1 1.07979583D-05, 6.02815814D-02, 1.54917197D-01, 3.90542223D-01, H2+ + 2 9.60376760D-01, 2.26504813D+00, 3.79131225D+00, 4.51870579D+00, H2+ + 3 5.18149936D+00, 5.66546013D+00, 6.10776321D+00, 6.49163464D+00, H2+ + 4 6.81812341D+00, 7.10379635D+00, 7.66244774D+00, 8.04082403D+00, H2+ + 5 8.34438662D+00, 8.58620097D+00, 8.79716656D+00, 9.08564351D+00, H2+ + 6 9.39131094D+00, 9.64424100D+00, 9.90420681D+00, 9.98611835D+00, H2+ + 7 1.00527254D+01, 1.01841008D+01, 1.02199334D+01, 1.02538007D+01, H2+ + 8 1.03341105D+01, 1.03717477D+01, 1.04199465D+01, 1.04537371D+01, H2+ + 9 1.04952124D+01, 1.05959111D+01, 1.07133792D+01, 1.08445865D+01, H2+ + A 1.09791458D+01, 1.12660440D+01, 1.15984084D+01, 1.21383983D+01, H2+ + B 1.26032115D+01, 1.28443972D+01, 17*0.0D+00/ H2+ + DATA TK_He2p/ 070820 + 1 1.000000000000, 1.003075057884, 1.007550192046, 1.019199962206, He2+ + 2 1.049025154432, 1.126175029011, 1.220824808524, 1.320025163107, He2+ + 3 1.448225116473, 1.575024821771, 1.705874942892, 1.841825184450, He2+ + 4 1.969599862258, 2.105399624422, 2.244200014292, 2.396300232318, He2+ + 5 2.518500146590, 2.639775292338, 2.888650064588, 3.061100246114, He2+ + 6 3.263800086875, 3.403250038091, 3.548674914284, 3.625049972219, He2+ + 7 3.700124833984, 3.951975227691, 4.065199611539, 4.175125174272, He2+ + 8 4.243375179091, 4.308925179553, 4.368550128863, 4.422224698563, He2+ + 9 4.461449805016, 4.498100324930, 4.545575000964, 4.574474883427, He2+ + A 4.600125379810, 4.667624566631, 4.701675171019, 4.734874663738, He2+ + B 4.782950180211, 4.825774955631, 4.874400109408, 4.916999640901, He2+ + C 4.945474808375, 4.972349876888, 5.061225214897, 5.099500265135, He2+ + D 5.140050321937, 5.189249715987, 5.239099909258, 5.336674767985, He2+ + E 5.466849857742, 5.599100201533, 5.724725340420, 5.847924944866, He2+ + F 5.940424670899, 5.976750092199, 6.000000000000/ He2+ + DATA K_He2p/ 070820 + 1 -1.26563643D-05, 5.23528298D-02, 1.27975607D-01, 3.21669979D-01, He2+ + 2 7.97283576D-01, 1.90234359D+00, 3.04088327D+00, 4.01875413D+00, He2+ + 3 5.02431613D+00, 5.80584606D+00, 6.45322691D+00, 7.00154463D+00, He2+ + 4 7.43191235D+00, 7.82288924D+00, 8.17050220D+00, 8.50777534D+00, He2+ + 5 8.75433764D+00, 8.98191753D+00, 9.39776108D+00, 9.63992685D+00, He2+ + 6 9.87173295D+00, 9.99793189D+00, 1.00984286D+01, 1.01365746D+01, He2+ + 7 1.01639926D+01, 1.02230700D+01, 1.02649346D+01, 1.03272299D+01, He2+ + 8 1.03771356D+01, 1.04330443D+01, 1.04920830D+01, 1.05572807D+01, He2+ + 9 1.06196690D+01, 1.06980915D+01, 1.08430730D+01, 1.09598100D+01, He2+ + A 1.10807075D+01, 1.14529185D+01, 1.16547237D+01, 1.18525263D+01, He2+ + B 1.21359254D+01, 1.23865614D+01, 1.26784054D+01, 1.29519925D+01, He2+ + C 1.31483554D+01, 1.33438581D+01, 1.40328966D+01, 1.43308789D+01, He2+ + D 1.46368254D+01, 1.49890338D+01, 1.53219296D+01, 1.59039007D+01, He2+ + E 1.65536958D+01, 1.70962222D+01, 1.75285968D+01, 1.78935593D+01, He2+ + F 1.81379011D+01, 1.82281222D+01, 1.82843577D+01/ He2+ + DATA TK_C2p/ 070820 + 1 1.000000000000, 1.003400066234, 1.008625201431, 1.022025010401, C2+ + 2 1.056299858713, 1.144474971844, 1.250175023943, 1.368799857013, C2+ + 3 1.449374917188, 1.530275185264, 1.604850019497, 1.681874873765, C2+ + 4 1.868774861679, 2.064249711306, 2.185100381898, 2.306175108342, C2+ + 5 2.426724917702, 2.540924805450, 2.675200150221, 2.960449966324, C2+ + 6 3.171449839389, 3.380375045578, 3.629374984651, 3.888299978839, C2+ + 7 3.981499858535, 4.076250064833, 4.161150089776, 4.233174968111, C2+ + 8 4.299650130338, 4.362450172092, 4.487200136783, 4.541874639592, C2+ + 9 4.598625089917, 4.675875054018, 4.747850357655, 4.856599889185, C2+ + A 4.947650209447, 5.011025053353, 5.072075138093, 5.189749631905, C2+ + B 5.483774861628, 5.681175111300, 5.835349968946, 5.937849936679, C2+ + C 5.975575280858, 6.000000000000, 13*0.0D+00/ C2+ + DATA K_C2p/ 070820 + 1 1.07629674D-04, 5.83552569D-02, 1.47118966D-01, 3.70714853D-01, C2+ + 2 9.17221999D-01, 2.17175143D+00, 3.43429905D+00, 4.60536288D+00, C2+ + 3 5.28398122D+00, 5.88836047D+00, 6.38734127D+00, 6.85186774D+00, C2+ + 4 7.79914709D+00, 8.57373567D+00, 8.96906363D+00, 9.31628897D+00, C2+ + 5 9.62354983D+00, 9.88603194D+00, 1.01642020D+01, 1.06540601D+01, C2+ + 6 1.09338553D+01, 1.11548031D+01, 1.13707267D+01, 1.15731198D+01, C2+ + 7 1.16443974D+01, 1.17185630D+01, 1.17937393D+01, 1.18774294D+01, C2+ + 8 1.19871962D+01, 1.21308320D+01, 1.25241719D+01, 1.27268837D+01, C2+ + 9 1.29506121D+01, 1.32775963D+01, 1.36062972D+01, 1.41288472D+01, C2+ + A 1.45597500D+01, 1.48435880D+01, 1.51007178D+01, 1.55488778D+01, C2+ + B 1.64348444D+01, 1.68988990D+01, 1.72162822D+01, 1.74120833D+01, C2+ + C 1.74817448D+01, 1.75262430D+01, 13*0.0D+00/ C2+ + DATA TK_N2p/ 070820 + 1 1.000000000000, 1.003450067519, 1.008850203395, 1.022600022221, N2+ + 2 1.057774903160, 1.148200056976, 1.258550180628, 1.378275072086, N2+ + 3 1.467875137476, 1.558699911297, 1.640774883857, 1.726549946246, N2+ + 4 1.817875144038, 1.910299841890, 2.112625165588, 2.283325131769, N2+ + 5 2.453300197045, 2.617500297200, 2.761300006831, 3.219300106777, N2+ + 6 3.344225119341, 3.464124962962, 3.554600227496, 3.644675376380, N2+ + 7 3.838624861505, 3.912800342019, 3.990774944193, 4.084300160930, N2+ + 8 4.174575103207, 4.257274745274, 4.335599944180, 4.385250179050, N2+ + 9 4.433575110263, 4.479124699572, 4.534324955895, 4.582250396637, N2+ + A 4.641750042936, 4.707025350303, 4.759875198087, 4.818299994340, N2+ + B 4.930850174185, 4.984349756762, 5.041774677421, 5.158750045943, N2+ + C 5.274474715574, 5.567300079925, 5.701575148801, 5.833300314355, N2+ + D 5.934800367440, 5.974575282276, 6.000000000000, 8*0.0D+00/ N2+ + DATA K_N2p/ 070820 + 1 -6.59150455D-05, 6.23796677D-02, 1.59211066D-01, 4.00890039D-01, N2+ + 2 9.88625947D-01, 2.31960542D+00, 3.65564021D+00, 4.83382299D+00, N2+ + 3 5.57564845D+00, 6.23214020D+00, 6.75769898D+00, 7.24969899D+00, N2+ + 4 7.71886032D+00, 8.14411430D+00, 8.93019296D+00, 9.46977061D+00, N2+ + 5 9.92354495D+00, 1.03038093D+01, 1.06014246D+01, 1.13578500D+01, N2+ + 6 1.15106525D+01, 1.16320469D+01, 1.17047042D+01, 1.17602936D+01, N2+ + 7 1.18401547D+01, 1.18666756D+01, 1.18969712D+01, 1.19364904D+01, N2+ + 8 1.19758577D+01, 1.20181587D+01, 1.20836844D+01, 1.21517615D+01, N2+ + 9 1.22444878D+01, 1.23561445D+01, 1.25181037D+01, 1.26765293D+01, N2+ + A 1.28902784D+01, 1.31438309D+01, 1.33637235D+01, 1.36207204D+01, N2+ + B 1.41378087D+01, 1.43819542D+01, 1.46357710D+01, 1.51146518D+01, N2+ + C 1.55326718D+01, 1.63789220D+01, 1.66929996D+01, 1.69710672D+01, N2+ + D 1.71700953D+01, 1.72451906D+01, 1.72924467D+01, 8*0.0D+00/ N2+ + DATA TK_O2p/ 070820 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, O2+ + 2 1.054024794544, 1.138599840225, 1.240099753948, 1.354150006717, O2+ + 3 1.431374850369, 1.509050202805, 1.580249921682, 1.657549776422, O2+ + 4 1.733425102884, 1.813425025433, 1.971249828658, 2.114724803382, O2+ + 5 2.271400217200, 2.411575186170, 2.558900185188, 2.678099898421, O2+ + 6 2.789575047214, 3.046599813459, 3.289400069436, 3.519000243532, O2+ + 7 3.668649788303, 3.796749788313, 3.897874964956, 4.015250297065, O2+ + 8 4.095000251347, 4.140925182739, 4.188949763261, 4.234274780725, O2+ + 9 4.277300118517, 4.353274848477, 4.408550101894, 4.463324805022, O2+ + A 4.541699671533, 4.579799962698, 4.620625007876, 4.679100113146, O2+ + B 4.743675101542, 4.797299688110, 4.865774935901, 4.945924903177, O2+ + C 5.032250222334, 5.096550007574, 5.159149978169, 5.281274997458, O2+ + D 5.435150413499, 5.573225102701, 5.750074977372, 5.878299754698, O2+ + E 5.953550165786, 5.981749917844, 6.000000000000, 4*0.0D+00/ O2+ + DATA K_O2p/ 070820 + 1 1.54007494D-05, 6.46464872D-02, 1.62449140D-01, 4.09564445D-01, O2+ + 2 1.01085376D+00, 2.37998349D+00, 3.73665666D+00, 4.96446474D+00, O2+ + 3 5.65360412D+00, 6.25270170D+00, 6.73228231D+00, 7.18972789D+00, O2+ + 4 7.58491801D+00, 7.95323591D+00, 8.56388019D+00, 9.01674765D+00, O2+ + 5 9.43134343D+00, 9.75213932D+00, 1.00539366D+01, 1.02784852D+01, O2+ + 6 1.04748002D+01, 1.08742354D+01, 1.11764267D+01, 1.13998019D+01, O2+ + 7 1.15196566D+01, 1.16107770D+01, 1.16746936D+01, 1.17277576D+01, O2+ + 8 1.17398195D+01, 1.17372186D+01, 1.17299235D+01, 1.17231703D+01, O2+ + 9 1.17223238D+01, 1.17540763D+01, 1.18215764D+01, 1.19346544D+01, O2+ + A 1.21673510D+01, 1.23015531D+01, 1.24550802D+01, 1.26884436D+01, O2+ + B 1.29648851D+01, 1.32120853D+01, 1.35500011D+01, 1.39619442D+01, O2+ + C 1.43971737D+01, 1.47022915D+01, 1.49791871D+01, 1.54607699D+01, O2+ + D 1.59704953D+01, 1.63563684D+01, 1.67802968D+01, 1.70526134D+01, O2+ + E 1.72022879D+01, 1.72567648D+01, 1.72915926D+01, 4*0.0D+00/ O2+ + DATA TK_Ne2p/ 070820 + 1 1.000000000000, 1.003050057242, 1.007450189924, 1.018974958741, Ne2+ + 2 1.048475142168, 1.124274994200, 1.214075126481, 1.316800100597, Ne2+ + 3 1.452649862369, 1.584200024020, 1.728074984804, 1.873149943977, Ne2+ + 4 1.962750106579, 2.054375165757, 2.218574952034, 2.427374809284, Ne2+ + 5 2.627224636120, 2.770800341075, 2.913025285083, 3.142925006574, Ne2+ + 6 3.502724616838, 3.763349979194, 4.026549955528, 4.132399722138, Ne2+ + 7 4.231974965995, 4.271850154821, 4.311025236036, 4.346924952456, Ne2+ + 8 4.378999907809, 4.440674713569, 4.467699786801, 4.495074897983, Ne2+ + 9 4.528325014641, 4.583475280038, 4.621375174420, 4.664949966178, Ne2+ + A 4.721175069482, 4.777475135419, 4.814849606101, 4.852324989479, Ne2+ + B 4.939799606443, 4.976725100670, 5.017724960160, 5.079325034055, Ne2+ + C 5.139100137124, 5.252624595526, 5.372150352029, 5.492850248960, Ne2+ + D 5.652000032738, 5.835674916394, 5.934075217759, 5.974300223455, Ne2+ + E 6.000000000000, 6*0.0D+00/ Ne2+ + DATA K_Ne2p/ 070820 + 1 4.23256688D-06, 5.30351740D-02, 1.28936437D-01, 3.24449815D-01, Ne2+ + 2 8.03933355D-01, 1.90933885D+00, 3.01547287D+00, 4.06037571D+00, Ne2+ + 3 5.16083537D+00, 5.99622110D+00, 6.72062323D+00, 7.30594632D+00, Ne2+ + 4 7.61307251D+00, 7.89347618D+00, 8.32782253D+00, 8.78005931D+00, Ne2+ + 5 9.13138565D+00, 9.34581406D+00, 9.53256893D+00, 9.78841130D+00, Ne2+ + 6 1.01002623D+01, 1.02813795D+01, 1.04425988D+01, 1.05046972D+01, Ne2+ + 7 1.05646327D+01, 1.05905458D+01, 1.06191537D+01, 1.06511932D+01, Ne2+ + 8 1.06888096D+01, 1.08073278D+01, 1.08880136D+01, 1.09909583D+01, Ne2+ + 9 1.11428768D+01, 1.14409211D+01, 1.16621875D+01, 1.19209288D+01, Ne2+ + A 1.22572046D+01, 1.26054713D+01, 1.28505434D+01, 1.31101070D+01, Ne2+ + B 1.37528788D+01, 1.40261507D+01, 1.43220918D+01, 1.47435147D+01, Ne2+ + C 1.51208956D+01, 1.57514348D+01, 1.63078369D+01, 1.67801583D+01, Ne2+ + D 1.72992548D+01, 1.77940228D+01, 1.80262336D+01, 1.81160255D+01, Ne2+ + E 1.81720196D+01, 6*0.0D+00/ Ne2+ + DATA TK_P2p/ 070820 + 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021775005972, P2+ + 2 1.055649837937, 1.142649926103, 1.244599868036, 1.359250124393, P2+ + 3 1.457224971389, 1.565175043436, 1.666699998142, 1.769074953265, P2+ + 4 1.840250153314, 1.912624922685, 2.063924762631, 2.214850122817, P2+ + 5 2.351575117965, 2.506699821796, 2.678524990111, 2.937549977591, P2+ + 6 3.233749854676, 3.391650067491, 3.512249856601, 3.615224829340, P2+ + 7 3.684500322258, 3.749850012882, 3.885300187651, 3.966699856976, P2+ + 8 4.051724892945, 4.130774997175, 4.216849842551, 4.266725062721, P2+ + 9 4.316224840743, 4.398199911713, 4.481799940202, 4.537400365262, P2+ + A 4.594125081193, 4.704050085591, 4.756549860438, 4.811450177173, P2+ + B 4.892049989736, 4.970500172713, 5.115174808550, 5.311375178700, P2+ + C 5.492175239407, 5.644575360417, 5.822900149152, 5.929325157077, P2+ + D 5.972474842731, 6.000000000000, 9*0.0D+00/ P2+ + DATA K_P2p/ 070820 + 1 3.37283927D-06, 5.57281493D-02, 1.41039253D-01, 3.55305559D-01, P2+ + 2 8.76961686D-01, 2.06111859D+00, 3.20799294D+00, 4.25160371D+00, P2+ + 3 4.98149688D+00, 5.65180594D+00, 6.18402128D+00, 6.65007464D+00, P2+ + 4 6.94342784D+00, 7.22204627D+00, 7.75370200D+00, 8.22625488D+00, P2+ + 5 8.60984502D+00, 8.99478441D+00, 9.35632029D+00, 9.77621732D+00, P2+ + 6 1.01049364D+01, 1.02355431D+01, 1.03270508D+01, 1.04078738D+01, P2+ + 7 1.04662918D+01, 1.05243803D+01, 1.06446693D+01, 1.07071622D+01, P2+ + 8 1.07617655D+01, 1.08149822D+01, 1.09088438D+01, 1.09965662D+01, P2+ + 9 1.11134060D+01, 1.13679023D+01, 1.16898684D+01, 1.19316746D+01, P2+ + A 1.21965429D+01, 1.27385331D+01, 1.29979389D+01, 1.32621276D+01, P2+ + B 1.36297271D+01, 1.39600462D+01, 1.44971195D+01, 1.50973418D+01, P2+ + C 1.55537466D+01, 1.58886206D+01, 1.62409523D+01, 1.64367589D+01, P2+ + D 1.65137759D+01, 1.65622835D+01, 9*0.0D+00/ P2+ + DATA TK_S2p/ 070820 + 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020624985599, S2+ + 2 1.052699763808, 1.135125213454, 1.233725102245, 1.345024776590, S2+ + 3 1.420425087836, 1.496549918535, 1.642399929415, 1.800425109588, S2+ + 4 1.961375081768, 2.079050087501, 2.198949969697, 2.312724972690, S2+ + 5 2.426774909362, 2.608524903103, 2.801299972672, 3.040124960660, S2+ + 6 3.286650197984, 3.438824783520, 3.620750060033, 3.739699813738, S2+ + 7 3.857575065745, 3.947575194932, 4.033450122207, 4.113525029186, S2+ + 8 4.185450351476, 4.248375295321, 4.307099949496, 4.371550209176, S2+ + 9 4.436850118584, 4.491800153433, 4.552499772688, 4.621575218832, S2+ + A 4.721874956475, 4.768650162932, 4.818949876051, 4.896475211138, S2+ + B 4.973149991913, 5.125749863762, 5.312949918547, 5.492025206589, S2+ + C 5.640750222372, 5.818624938758, 5.928049888218, 5.971974928484, S2+ + D 6.000000000000, 10*0.0D+00/ S2+ + DATA K_S2p/ 070820 + 1 -1.83110037D-05, 6.12084099D-02, 1.52494299D-01, 3.84400459D-01, S2+ + 2 9.49934899D-01, 2.24050886D+00, 3.52245815D+00, 4.69531257D+00, S2+ + 3 5.35725191D+00, 5.93686113D+00, 6.84862132D+00, 7.61529655D+00, S2+ + 4 8.23065897D+00, 8.60539847D+00, 8.93893862D+00, 9.21941449D+00, S2+ + 5 9.47031676D+00, 9.81351604D+00, 1.01091719D+01, 1.03960451D+01, S2+ + 6 1.06261342D+01, 1.07472246D+01, 1.08866173D+01, 1.09837121D+01, S2+ + 7 1.10874790D+01, 1.11690652D+01, 1.12458549D+01, 1.13181744D+01, S2+ + 8 1.13930772D+01, 1.14807084D+01, 1.15946441D+01, 1.17638494D+01, S2+ + 9 1.19799206D+01, 1.21904453D+01, 1.24486485D+01, 1.27705552D+01, S2+ + A 1.32708817D+01, 1.35064459D+01, 1.37546080D+01, 1.41188610D+01, S2+ + B 1.44520044D+01, 1.50323888D+01, 1.56164931D+01, 1.60788284D+01, S2+ + C 1.64129157D+01, 1.67714919D+01, 1.69761158D+01, 1.70556089D+01, S2+ + D 1.71056381D+01, 10*0.0D+00/ S2+ + DATA TK_H2m/ 070820 + 1 1.000000000000, 1.003525069446, 1.009025204922, 1.023100039249, H2- + 2 1.059024930851, 1.151400131302, 1.264049855727, 1.388499822092, H2- + 3 1.473999875076, 1.559374925157, 1.645574995030, 1.734200119938, H2- + 4 1.830124917139, 1.913874945108, 2.097124911746, 2.212874685749, H2- + 5 2.353474792964, 2.484624731491, 2.674975178052, 2.861549973073, H2- + 6 3.038025289555, 3.211824733834, 3.507574721109, 3.615524889349, H2- + 7 3.716624882218, 3.962474607799, 4.049275032737, 4.134050035998, H2- + 8 4.202725305700, 4.270150425297, 4.359724697384, 4.400474716054, H2- + 9 4.441349857104, 4.521425212931, 4.590924996416, 4.670050077934, H2- + A 4.747475410138, 4.822175171682, 4.896350233074, 5.081100161996, H2- + B 5.278549980054, 5.504475000944, 5.817125048801, 5.927299805258, H2- + C 6.000000000000, 14*0.0D+00/ H2- + DATA K_H2m/ 070820 + 1 -2.61176324D-06, 5.40229595D-02, 1.37583517D-01, 3.47445986D-01, H2- + 2 8.58264867D-01, 2.02459227D+00, 3.20786246D+00, 4.27726138D+00, H2- + 3 4.89855581D+00, 5.44458239D+00, 5.93258960D+00, 6.37823978D+00, H2- + 4 6.80629744D+00, 7.14032566D+00, 7.76063327D+00, 8.08430700D+00, H2- + 5 8.42232094D+00, 8.70011181D+00, 9.06421849D+00, 9.39229154D+00, H2- + 6 9.68338983D+00, 9.94975054D+00, 1.03272173D+01, 1.04315927D+01, H2- + 7 1.05108993D+01, 1.06531164D+01, 1.06987064D+01, 1.07461772D+01, H2- + 8 1.07907072D+01, 1.08483764D+01, 1.09757197D+01, 1.10645276D+01, H2- + 9 1.11760169D+01, 1.14478239D+01, 1.17135733D+01, 1.20175747D+01, H2- + A 1.22996798D+01, 1.25520131D+01, 1.27830695D+01, 1.32857720D+01, H2- + B 1.37375633D+01, 1.41854788D+01, 1.47358665D+01, 1.49183518D+01, H2- + C 1.50365827D+01, 14*0.0D+00/ H2- + DATA TK_C2m/ 070820 + 1 1.000000000000, 1.003550070088, 1.009150206014, 1.023375048615, C2- + 2 1.059799948020, 1.153125168449, 1.264099856899, 1.394949969312, C2- + 3 1.475749910615, 1.556374851180, 1.641399901379, 1.730850041849, C2- + 4 1.907524780800, 2.087199663971, 2.219200082415, 2.362825128770, C2- + 5 2.492075220453, 2.624500082465, 2.780149757279, 3.004324967863, C2- + 6 3.189499650381, 3.350075376581, 3.489999756686, 3.610249708845, C2- + 7 3.693649935786, 3.785825021348, 3.868025227748, 3.959225179019, C2- + 8 4.053374951514, 4.136524975469, 4.212774681484, 4.298274816108, C2- + 9 4.340300088603, 4.380974958697, 4.467224790237, 4.541449717164, C2- + A 4.626449755403, 4.706875319070, 4.852499959973, 5.084925046272, C2- + B 5.498850199039, 5.698075129784, 5.847499859363, 5.942225050942, C2- + C 6.000000000000, 14*0.0D+00/ C2- + DATA K_C2m/ 070820 + 1 1.00415703D-04, 6.60225308D-02, 1.69071805D-01, 4.25789772D-01, C2- + 2 1.05156637D+00, 2.46893285D+00, 3.86288182D+00, 5.18631783D+00, C2- + 3 5.86500294D+00, 6.45550466D+00, 6.99842062D+00, 7.49490299D+00, C2- + 4 8.29754753D+00, 8.93541973D+00, 9.32351077D+00, 9.69041060D+00, C2- + 5 9.98397675D+00, 1.02574678D+01, 1.05494301D+01, 1.09145299D+01, C2- + 6 1.11644091D+01, 1.13470464D+01, 1.14908365D+01, 1.16132063D+01, C2- + 7 1.16983836D+01, 1.17871479D+01, 1.18546764D+01, 1.19125992D+01, C2- + 8 1.19577097D+01, 1.19958266D+01, 1.20446483D+01, 1.21414843D+01, C2- + 9 1.22136170D+01, 1.23001749D+01, 1.25278563D+01, 1.27497734D+01, C2- + A 1.30076040D+01, 1.32425864D+01, 1.36351670D+01, 1.41828333D+01, C2- + B 1.49937096D+01, 1.53366150D+01, 1.55820270D+01, 1.57339672D+01, C2- + C 1.58255713D+01, 14*0.0D+00/ C2- + DATA TK_LiH/ 070820 + 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, LiH + 2 1.052274796699, 1.134025209300, 1.232050073171, 1.342500200025, LiH + 3 1.418475034436, 1.494499880394, 1.640474875446, 1.797775140210, LiH + 4 1.959175026025, 2.111650013997, 2.282975189986, 2.432974979127, LiH + 5 2.576275093550, 2.886624960980, 3.029999745273, 3.192325070075, LiH + 6 3.410024835226, 3.488924935977, 3.574024967406, 3.735949853045, LiH + 7 3.816724941811, 3.896450210142, 3.939799635673, 3.985449749496, LiH + 8 4.034000028867, 4.095550162090, 4.138600042474, 4.186425189198, LiH + 9 4.255600034005, 4.335424973714, 4.399174748648, 4.439074734538, LiH + A 4.474250212716, 4.570024691852, 4.633975000248, 4.698250098173, LiH + B 4.772849968722, 4.848174979224, 5.005325048590, 5.210075043878, LiH + C 5.324849837394, 5.437624986214, 5.595900117118, 5.786675197661, LiH + D 5.914500038703, 5.966674876855, 6.000000000000, 8*0.0D+00/ LiH + DATA K_LiH/ 070820 + 1 -2.13028129D-05, 5.23044099D-02, 1.30533337D-01, 3.28371351D-01, LiH + 2 8.12282282D-01, 1.91866762D+00, 3.02474228D+00, 4.04049716D+00, LiH + 3 4.62543374D+00, 5.13501614D+00, 5.94403907D+00, 6.62860644D+00, LiH + 4 7.18955165D+00, 7.62779082D+00, 8.04681672D+00, 8.36895368D+00, LiH + 5 8.64759302D+00, 9.16184321D+00, 9.35427847D+00, 9.53628339D+00, LiH + 6 9.72093911D+00, 9.77045980D+00, 9.81465742D+00, 9.88976129D+00, LiH + 7 9.93675694D+00, 1.00027476D+01, 1.00517362D+01, 1.01156055D+01, LiH + 8 1.01969332D+01, 1.03148755D+01, 1.04029451D+01, 1.05033456D+01, LiH + 9 1.06541170D+01, 1.08523907D+01, 1.10508838D+01, 1.11987013D+01, LiH + A 1.13428460D+01, 1.17739534D+01, 1.20669523D+01, 1.23495912D+01, LiH + B 1.26555461D+01, 1.29386895D+01, 1.34538588D+01, 1.40090936D+01, LiH + C 1.42825914D+01, 1.45347991D+01, 1.48698696D+01, 1.52512095D+01, LiH + D 1.54942841D+01, 1.55907892D+01, 1.56516440D+01, 8*0.0D+00/ LiH + DATA TK_BeH/ 070820 + 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020124976742, BeH + 2 1.051424938481, 1.131825156753, 1.228024957857, 1.336225067952, BeH + 3 1.411074872914, 1.486775183269, 1.631175139395, 1.784224820612, BeH + 4 1.943300137072, 2.099050184748, 2.264075141106, 2.422124741820, BeH + 5 2.584350153029, 2.696374988669, 2.798324839792, 3.060100422519, BeH + 6 3.324724842027, 3.462574643011, 3.582950393832, 3.666099771449, BeH + 7 3.754124924289, 3.852100015492, 3.951000030563, 4.033275151906, BeH + 8 4.115399860213, 4.163050285263, 4.211549780725, 4.269875423639, BeH + 9 4.332875410576, 4.384725163738, 4.427374791151, 4.464375030922, BeH + A 4.516300123933, 4.563249887905, 4.634600135135, 4.709025206866, BeH + B 4.776499926409, 4.842699777992, 4.988075089020, 5.095575173777, BeH + C 5.210699929434, 5.328850117787, 5.453850124950, 5.574374920653, BeH + D 5.694299811920, 5.894750392552, 5.958175352778, 6.000000000000, BeH + E 7*0.0D+00/ BeH + DATA K_BeH/ 070820 + 1 -1.84414896D-05, 5.09403000D-02, 1.26145531D-01, 3.17302528D-01, BeH + 2 7.85054655D-01, 1.85636698D+00, 2.92804645D+00, 3.91404274D+00, BeH + 3 4.48687440D+00, 4.99193512D+00, 5.78986012D+00, 6.45695152D+00, BeH + 4 7.01300609D+00, 7.46273893D+00, 7.86845163D+00, 8.20963454D+00, BeH + 5 8.52626514D+00, 8.72973067D+00, 8.90499696D+00, 9.30518698D+00, BeH + 6 9.62153460D+00, 9.74887479D+00, 9.83786798D+00, 9.88609869D+00, BeH + 7 9.92617077D+00, 9.96393333D+00, 1.00082604D+01, 1.00637295D+01, BeH + 8 1.01539717D+01, 1.02310498D+01, 1.03328436D+01, 1.04892569D+01, BeH + 9 1.07025615D+01, 1.09153806D+01, 1.11156996D+01, 1.13052037D+01, BeH + A 1.15871273D+01, 1.18475949D+01, 1.22337266D+01, 1.26073139D+01, BeH + B 1.29139801D+01, 1.31851504D+01, 1.36898312D+01, 1.39989375D+01, BeH + C 1.42861277D+01, 1.45470192D+01, 1.47974599D+01, 1.50226165D+01, BeH + D 1.52367209D+01, 1.55819925D+01, 1.56890651D+01, 1.57592045D+01, BeH + E 7*0.0D+00/ BeH + DATA TK_BH/ 070820 + 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020599985156, BH + 2 1.052649762648, 1.135000234610, 1.232975092185, 1.344149920008, BH + 3 1.419650069795, 1.495524902450, 1.641774911892, 1.796800116372, BH + 4 1.957049957692, 2.113375036229, 2.278949920508, 2.440749740871, BH + 5 2.607475077804, 2.713574854108, 2.813824792128, 3.104749573671, BH + 6 3.377799648471, 3.513675056744, 3.647649992352, 3.724250219778, BH + 7 3.802724814311, 3.895300411940, 3.982525058549, 4.065824744785, BH + 8 4.150274682688, 4.197325197679, 4.244100058211, 4.327350304538, BH + 9 4.387524809920, 4.427049844569, 4.462649659801, 4.554050103313, BH + A 4.621525207729, 4.690199634694, 4.769225282788, 4.849400249237, BH + B 5.011050049237, 5.129550027046, 5.256824817751, 5.380000122156, BH + C 5.506874803327, 5.703525180255, 5.855149556867, 5.944924705384, BH + D 6.000000000000, 10*0.0D+00/ BH + DATA K_BH/ 070820 + 1 3.42198070D-05, 5.65330709D-02, 1.40808444D-01, 3.54688910D-01, BH + 2 8.78173729D-01, 2.07951732D+00, 3.27685863D+00, 4.38822883D+00, BH + 3 5.02134958D+00, 5.57593468D+00, 6.45876056D+00, 7.19130346D+00, BH + 4 7.79263643D+00, 8.27215916D+00, 8.69995165D+00, 9.06279531D+00, BH + 5 9.39728020D+00, 9.59463253D+00, 9.77148719D+00, 1.02261130D+01, BH + 6 1.05549554D+01, 1.06797880D+01, 1.07748225D+01, 1.08146656D+01, BH + 7 1.08442058D+01, 1.08676755D+01, 1.08874063D+01, 1.09209683D+01, BH + 8 1.09996087D+01, 1.10764331D+01, 1.11817764D+01, 1.14442893D+01, BH + 9 1.16943197D+01, 1.18848048D+01, 1.20711994D+01, 1.25844396D+01, BH + A 1.29631301D+01, 1.33270443D+01, 1.37097602D+01, 1.40577450D+01, BH + B 1.46518561D+01, 1.50151119D+01, 1.53551019D+01, 1.56470776D+01, BH + C 1.59196054D+01, 1.63024578D+01, 1.65756719D+01, 1.67313786D+01, BH + D 1.68251948D+01, 10*0.0D+00/ BH + DATA TK_CH/ 070820 + 1 1.000000000000, 1.003400066234, 1.008625201431, 1.022050010844, CH + 2 1.056374861110, 1.144124963072, 1.252475065149, 1.373349973423, CH + 3 1.533899836197, 1.695725202191, 1.865574798485, 2.026174870434, CH + 4 2.178950083624, 2.342199778313, 2.504224945134, 2.681800004125, CH + 5 2.812949938790, 2.946700058740, 3.236975084621, 3.344925274195, CH + 6 3.459075195645, 3.608824854221, 3.762324827551, 3.831050151331, CH + 7 3.904024895972, 4.002499571355, 4.091474906182, 4.170250045607, CH + 8 4.247800392721, 4.291099757399, 4.335899893551, 4.378699843505, CH + 9 4.420899914204, 4.461474800790, 4.501549747839, 4.567275059337, CH + A 4.640925181994, 4.715175132430, 4.795724961504, 4.878624826950, CH + B 5.029299855701, 5.153949909993, 5.280074745284, 5.418999858689, CH + C 5.543249705087, 5.736124893218, 5.899449723981, 5.960774913304, CH + D 6.000000000000, 10*0.0D+00/ CH + DATA K_CH/ 070820 + 1 -2.79597612D-05, 5.09390858D-02, 1.28673922D-01, 3.25207266D-01, CH + 2 8.07611176D-01, 1.92176339D+00, 3.09569894D+00, 4.18938606D+00, CH + 3 5.35803389D+00, 6.27791750D+00, 7.03474826D+00, 7.60721562D+00, CH + 4 8.05916501D+00, 8.47103644D+00, 8.82856197D+00, 9.17977281D+00, CH + 5 9.41914085D+00, 9.64780023D+00, 1.00775413D+01, 1.02063788D+01, CH + 6 1.03207989D+01, 1.04373416D+01, 1.05200884D+01, 1.05453563D+01, CH + 7 1.05648691D+01, 1.05830369D+01, 1.05996962D+01, 1.06283417D+01, CH + 8 1.06946592D+01, 1.07632011D+01, 1.08691252D+01, 1.10099062D+01, CH + 9 1.11878263D+01, 1.13911562D+01, 1.16148565D+01, 1.20062176D+01, CH + A 1.24440241D+01, 1.28567605D+01, 1.32589057D+01, 1.36215039D+01, CH + B 1.41629216D+01, 1.45207854D+01, 1.48245984D+01, 1.51137418D+01, CH + C 1.53462357D+01, 1.56782716D+01, 1.59436999D+01, 1.60410966D+01, CH + D 1.61029153D+01, 10*0.0D+00/ CH + DATA TK_NH/ 070820 + 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019874972602, NH + 2 1.050775046902, 1.130350128435, 1.222474825403, 1.330724949353, NH + 3 1.401025114942, 1.473374863333, 1.615524801426, 1.762599822545, NH + 4 1.918275026588, 2.085999874786, 2.259850202146, 2.450950001765, NH + 5 2.648899797160, 2.834125173178, 3.001824694785, 3.206300196672, NH + 6 3.453775125182, 3.710349978976, 3.812749964153, 3.915174933963, NH + 7 4.023624867192, 4.111249930410, 4.188724801591, 4.229924538497, NH + 8 4.265750218768, 4.317625098873, 4.357450049574, 4.399999610669, NH + 9 4.442775055690, 4.483474923645, 4.522075092957, 4.592199793842, NH + A 4.632324713419, 4.670849941957, 4.750124981784, 4.824599862353, NH + B 4.898699823437, 5.065499691539, 5.172924756935, 5.293649786707, NH + C 5.404049886921, 5.518575160445, 5.708150344193, 5.857350041574, NH + D 5.945724847885, 6.000000000000, 9*0.0D+00/ NH + DATA K_NH/ 070820 + 1 -5.04150184D-05, 5.28752412D-02, 1.30379345D-01, 3.28240101D-01, NH + 2 8.12961769D-01, 1.92962503D+00, 3.01652912D+00, 4.06301272D+00, NH + 3 4.63407886D+00, 5.14857439D+00, 5.98596085D+00, 6.66900267D+00, NH + 4 7.24783741D+00, 7.75583496D+00, 8.19586985D+00, 8.61189511D+00, NH + 5 8.99408797D+00, 9.32204607D+00, 9.59885599D+00, 9.90420050D+00, NH + 6 1.02084951D+01, 1.04327096D+01, 1.04944143D+01, 1.05422370D+01, NH + 7 1.05842240D+01, 1.06195763D+01, 1.06615071D+01, 1.06940392D+01, NH + 8 1.07331283D+01, 1.08182143D+01, 1.09163005D+01, 1.10609762D+01, NH + 9 1.12505497D+01, 1.14676289D+01, 1.16981003D+01, 1.21475486D+01, NH + A 1.24076041D+01, 1.26521409D+01, 1.31271613D+01, 1.35312488D+01, NH + B 1.38917849D+01, 1.45694937D+01, 1.49267636D+01, 1.52731937D+01, NH + C 1.55513153D+01, 1.58107619D+01, 1.61945753D+01, 1.64695568D+01, NH + D 1.66247003D+01, 1.67177641D+01, 9*0.0D+00/ NH + DATA TK_OH/ 070820 + 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021324998000, OH + 2 1.054499805562, 1.139499863731, 1.241174778081, 1.358200106144, OH + 3 1.507375160917, 1.684649921842, 1.841900185933, 2.001149807673, OH + 4 2.149224748488, 2.297199716511, 2.491525104348, 2.693075017012, OH + 5 2.843099856908, 2.983699872370, 3.261125037516, 3.479549612553, OH + 6 3.702650308940, 3.838599856359, 3.951275086163, 4.047974750653, OH + 7 4.140200307548, 4.180375240394, 4.219025050153, 4.259100031684, OH + 8 4.296974729176, 4.334550122761, 4.375324934610, 4.414175104774, OH + 9 4.452300297833, 4.491125007226, 4.528824929609, 4.594200096655, OH + A 4.666574694160, 4.737600179368, 4.808200030712, 4.877274612947, OH + B 5.057049952040, 5.170325009855, 5.287575376390, 5.398774822319, OH + C 5.513074920717, 5.703950107763, 5.855349600932, 5.944949701223, OH + D 6.000000000000, 10*0.0D+00/ OH + DATA K_OH/ 070820 + 1 -5.55171928D-05, 5.21032867D-02, 1.31273591D-01, 3.31176110D-01, OH + 2 8.20214080D-01, 1.94190607D+00, 3.07290240D+00, 4.14662834D+00, OH + 3 5.23984063D+00, 6.23859404D+00, 6.93074607D+00, 7.50680842D+00, OH + 4 7.96515564D+00, 8.36897547D+00, 8.83631645D+00, 9.26346764D+00, OH + 5 9.55281446D+00, 9.80591530D+00, 1.02499802D+01, 1.05335558D+01, OH + 6 1.07567045D+01, 1.08599428D+01, 1.09249285D+01, 1.09668595D+01, OH + 7 1.10011648D+01, 1.10178364D+01, 1.10379740D+01, 1.10672118D+01, OH + 8 1.11082699D+01, 1.11688405D+01, 1.12653386D+01, 1.13932525D+01, OH + 9 1.15541910D+01, 1.17497053D+01, 1.19618537D+01, 1.23545901D+01, OH + A 1.27869359D+01, 1.31823847D+01, 1.35383497D+01, 1.38509792D+01, OH + B 1.45254007D+01, 1.48711404D+01, 1.51830116D+01, 1.54463500D+01, OH + C 1.56924457D+01, 1.60642814D+01, 1.63355902D+01, 1.64893907D+01, OH + D 1.65819522D+01, 10*0.0D+00/ OH + DATA TK_HF/ 070820 + 1 1.000000000000, 1.003250062380, 1.008125197066, 1.020724987371, HF + 2 1.052899768447, 1.135950073826, 1.231000043672, 1.345549794115, HF + 3 1.417300000685, 1.492149819144, 1.636275028123, 1.789824967484, HF + 4 1.952074841093, 2.119674934425, 2.293649787097, 2.460799898639, HF + 5 2.639775292338, 2.824074959462, 2.989749807487, 3.278849930884, HF + 6 3.387874879999, 3.500274943540, 3.720125230512, 3.855499659323, HF + 7 3.968274885307, 4.062649990594, 4.154424823767, 4.234424755172, HF + 8 4.312075064027, 4.357074974023, 4.403724949330, 4.448899984751, HF + 9 4.493000220384, 4.536400144282, 4.590125123522, 4.639225175607, HF + A 4.675025202534, 4.712149684099, 4.787975302072, 4.856424851296, HF + B 4.923374845812, 5.081550260168, 5.195899894716, 5.313999741546, HF + C 5.426224977355, 5.542174597948, 5.724900380576, 5.876924683025, HF + D 5.952575321834, 6.000000000000, 9*0.0D+00/ HF + DATA K_HF/ 070820 + 1 4.64717759D-05, 5.86043066D-02, 1.45717442D-01, 3.66940351D-01, HF + 2 9.07037336D-01, 2.15018409D+00, 3.34132539D+00, 4.50785891D+00, HF + 3 5.11629902D+00, 5.66888958D+00, 6.54440838D+00, 7.27259172D+00, HF + 4 7.88173666D+00, 8.39351219D+00, 8.84369058D+00, 9.22834596D+00, HF + 5 9.60640319D+00, 9.96788841D+00, 1.02717763D+01, 1.07467368D+01, HF + 6 1.09014892D+01, 1.10443449D+01, 1.12725359D+01, 1.13776604D+01, HF + 7 1.14421558D+01, 1.14804954D+01, 1.15096051D+01, 1.15390832D+01, HF + 8 1.15937296D+01, 1.16530658D+01, 1.17495873D+01, 1.18857995D+01, HF + 9 1.20621847D+01, 1.22734220D+01, 1.25713715D+01, 1.28600320D+01, HF + A 1.30708254D+01, 1.32844308D+01, 1.36938241D+01, 1.40263881D+01, HF + B 1.43177063D+01, 1.48911861D+01, 1.52274360D+01, 1.55256293D+01, HF + C 1.57756934D+01, 1.60099424D+01, 1.63461728D+01, 1.66064342D+01, HF + D 1.67316217D+01, 1.68089873D+01, 9*0.0D+00/ HF + DATA TK_NaH/ 070820 + 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019399965286, NaH + 2 1.049550166139, 1.127050043503, 1.219674853336, 1.324924838431, NaH + 3 1.396350002955, 1.468250074431, 1.606650046743, 1.754375098313, NaH + 4 1.905100205425, 2.031925143077, 2.167074621454, 2.285674995114, NaH + 5 2.406600069213, 2.597349877287, 2.845300204581, 3.138500019518, NaH + 6 3.328600167691, 3.426574936482, 3.522924971808, 3.611374942174, NaH + 7 3.698400090422, 3.772325051956, 3.823949973567, 3.870750048119, NaH + 8 3.907850209532, 3.943200010938, 3.992525312423, 4.046249859958, NaH + 9 4.099525292209, 4.149449715174, 4.188574827144, 4.230674676028, NaH + A 4.278624971102, 4.340350080848, 4.377349610310, 4.420424991508, NaH + B 4.475650264369, 4.547299709766, 4.602449966965, 4.664874978616, NaH + C 4.729849552294, 4.796749783581, 4.926199995591, 5.026499937170, NaH + D 5.129950117091, 5.241150012099, 5.345250230172, 5.541949634622, NaH + E 5.725075390842, 5.894875418305, 5.958925227007, 6.000000000000, NaH + F 3*0.0D+00/ NaH + DATA K_NaH/ 070820 + 1 -1.54399171D-05, 4.97272203D-02, 1.21754072D-01, 3.06023632D-01, NaH + 2 7.57797676D-01, 1.79815246D+00, 2.84543274D+00, 3.82550183D+00, NaH + 3 4.38724966D+00, 4.88309082D+00, 5.67866980D+00, 6.35188136D+00, NaH + 4 6.90471679D+00, 7.29428002D+00, 7.65401818D+00, 7.93443886D+00, NaH + 5 8.19435636D+00, 8.56090792D+00, 8.96061349D+00, 9.31617382D+00, NaH + 6 9.48217599D+00, 9.54779119D+00, 9.59795186D+00, 9.63255026D+00, NaH + 7 9.66245061D+00, 9.69949132D+00, 9.74778315D+00, 9.82145649D+00, NaH + 8 9.90573239D+00, 1.00071777D+01, 1.01750837D+01, 1.03753989D+01, NaH + 9 1.05747956D+01, 1.07536766D+01, 1.08869586D+01, 1.10248410D+01, NaH + A 1.11792024D+01, 1.13861070D+01, 1.15218577D+01, 1.16957201D+01, NaH + B 1.19433847D+01, 1.22909476D+01, 1.25620463D+01, 1.28590866D+01, NaH + C 1.31498961D+01, 1.34272402D+01, 1.39045492D+01, 1.42309171D+01, NaH + D 1.45393572D+01, 1.48487156D+01, 1.51228607D+01, 1.56057015D+01, NaH + E 1.60149150D+01, 1.63623673D+01, 1.64864893D+01, 1.65643262D+01, NaH + F 3*0.0D+00/ NaH + DATA TK_MgH/ 070820 + 1 1.000000000000, 1.007550192046, 1.019224962591, 1.049125156662, MgH + 2 1.126000026113, 1.217475208972, 1.321350189320, 1.464250134954, MgH + 3 1.602399951602, 1.748674967951, 1.900375089365, 2.044599999295, MgH + 4 2.199549866925, 2.340900006345, 2.484199796136, 2.683775151494, MgH + 5 2.929875266480, 3.242000195489, 3.369574965250, 3.489299873433, MgH + 6 3.565874755039, 3.643150060723, 3.740224814940, 3.832175391975, MgH + 7 3.875324934620, 3.913475225442, 3.998100319090, 4.040374905009, MgH + 8 4.082650429017, 4.157875205994, 4.191499894577, 4.227999872920, MgH + 9 4.288600182508, 4.357199999206, 4.421374836899, 4.474850337835, MgH + A 4.543949857574, 4.596350030998, 4.656875124350, 4.727200007648, MgH + B 4.799074990011, 4.950574929978, 5.055025311221, 5.180125293109, MgH + C 5.299575089331, 5.424125007352, 5.538275245751, 5.652225080682, MgH + D 5.856374826761, 5.944099842698, 6.000000000000, 8*0.0D+00/ MgH + DATA K_MgH/ 070820 + 1 1.41780420D-05, 1.11565459D-01, 2.80655914D-01, 6.95581785D-01, MgH + 2 1.65301422D+00, 2.61590698D+00, 3.52068353D+00, 4.51201775D+00, MgH + 3 5.26246699D+00, 5.89655516D+00, 6.42928242D+00, 6.85177800D+00, MgH + 4 7.24110696D+00, 7.55457292D+00, 7.84290891D+00, 8.20542960D+00, MgH + 5 8.58820987D+00, 8.95545838D+00, 9.06608318D+00, 9.14625103D+00, MgH + 6 9.18344111D+00, 9.20972396D+00, 9.23199756D+00, 9.25544898D+00, MgH + 7 9.27378187D+00, 9.29812662D+00, 9.40056290D+00, 9.48812009D+00, MgH + 8 9.60344413D+00, 9.86478736D+00, 9.99644651D+00, 1.01449467D+01, MgH + 9 1.04009859D+01, 1.07109874D+01, 1.10327344D+01, 1.13255252D+01, MgH + A 1.17212589D+01, 1.20192508D+01, 1.23484424D+01, 1.27022203D+01, MgH + B 1.30290112D+01, 1.36117477D+01, 1.39448061D+01, 1.42891332D+01, MgH + C 1.45773236D+01, 1.48481606D+01, 1.50775694D+01, 1.52936192D+01, MgH + D 1.56579441D+01, 1.58078821D+01, 1.59018050D+01, 8*0.0D+00/ MgH + DATA TK_AlH/ 070820 + 1 1.000000000000, 1.003225061738, 1.008100196847, 1.020649986042, AlH + 2 1.052774765548, 1.135375171143, 1.231525058422, 1.340575172450, AlH + 3 1.431199845939, 1.521124999707, 1.619024871142, 1.712200103064, AlH + 4 1.786049862150, 1.860975151768, 2.007049778818, 2.332475464652, AlH + 5 2.449999803002, 2.574524900183, 2.756224905490, 2.960474962179, AlH + 6 3.111149901033, 3.249600070874, 3.454525007016, 3.580950132587, AlH + 7 3.693100030078, 3.772724984642, 3.853374810355, 3.915499881774, AlH + 8 3.972374865215, 4.013249974075, 4.055850162482, 4.120650010444, AlH + 9 4.178149915450, 4.231624887927, 4.288175255751, 4.352025054051, AlH + A 4.401925037756, 4.437949934609, 4.474025165796, 4.517649950800, AlH + B 4.568075009394, 4.633099811406, 4.698800012203, 4.772924956029, AlH + C 4.847949929630, 4.998825193322, 5.108774858081, 5.223450042632, AlH + D 5.358549889901, 5.481649883888, 5.646650170321, 5.800675078408, AlH + E 5.921249872578, 5.969475156777, 6.000000000000, 4*0.0D+00/ AlH + DATA K_AlH/ 070820 + 1 -2.00540594D-05, 5.26352421D-02, 1.31551220D-01, 3.31038050D-01, AlH + 2 8.18507676D-01, 1.93307517D+00, 3.01616688D+00, 4.02118564D+00, AlH + 3 4.71354335D+00, 5.30001848D+00, 5.84996656D+00, 6.30800154D+00, AlH + 4 6.63595123D+00, 6.94287992D+00, 7.47927780D+00, 8.44128572D+00, AlH + 5 8.72743562D+00, 9.00390704D+00, 9.36466635D+00, 9.71092962D+00, AlH + 6 9.92449841D+00, 1.00899343D+01, 1.02841302D+01, 1.03742188D+01, AlH + 7 1.04337653D+01, 1.04658322D+01, 1.04963100D+01, 1.05274661D+01, AlH + 8 1.05721996D+01, 1.06200066D+01, 1.06879580D+01, 1.08302995D+01, AlH + 9 1.09926085D+01, 1.11674700D+01, 1.13738306D+01, 1.16372276D+01, AlH + A 1.18715176D+01, 1.20571843D+01, 1.22549600D+01, 1.25046763D+01, AlH + B 1.27983189D+01, 1.31696822D+01, 1.35244010D+01, 1.38930027D+01, AlH + C 1.42310920D+01, 1.48155357D+01, 1.51753999D+01, 1.55049476D+01, AlH + D 1.58470941D+01, 1.61260684D+01, 1.64644652D+01, 1.67541565D+01, AlH + E 1.69683914D+01, 1.70516847D+01, 1.71038021D+01, 4*0.0D+00/ AlH + DATA TK_SiH/ 070820 + 1 1.000000000000, 1.008100196847, 1.020674986485, 1.052849767287, SiH + 2 1.135175204992, 1.236000143010, 1.357625096151, 1.438775028652, SiH + 3 1.519324951094, 1.612875126041, 1.699149960907, 1.823575070548, SiH + 4 1.935074951633, 2.045400015034, 2.156350040316, 2.334950035914, SiH + 5 2.625449925796, 2.812999930409, 3.056100114398, 3.210050014404, SiH + 6 3.344525185707, 3.461624770288, 3.566974992497, 3.717224775300, SiH + 7 3.799024981961, 3.877724623182, 3.958750260095, 4.016975024902, SiH + 8 4.084550120311, 4.139550245709, 4.201350095614, 4.244125054043, SiH + 9 4.286425144804, 4.390425284413, 4.425850041807, 4.460649940244, SiH + A 4.505425038828, 4.554875279290, 4.606024762505, 4.656325008845, SiH + B 4.733899838685, 4.804300161566, 4.963824899372, 5.071575030337, SiH + C 5.191249851063, 5.310225367091, 5.430400220286, 5.646075268250, SiH + D 5.881949792864, 5.952775289824, 6.000000000000, 8*0.0D+00/ SiH + DATA K_SiH/ 070820 + 1 -4.55551640D-05, 1.13772080D-01, 2.86922753D-01, 7.11075403D-01, SiH + 2 1.68334245D+00, 2.68454391D+00, 3.67284104D+00, 4.22971927D+00, SiH + 3 4.72067562D+00, 5.23045929D+00, 5.65494371D+00, 6.20597117D+00, SiH + 4 6.65021499D+00, 7.05172899D+00, 7.42185515D+00, 7.95337747D+00, SiH + 5 8.67393354D+00, 9.06324984D+00, 9.48648445D+00, 9.70601369D+00, SiH + 6 9.86978557D+00, 9.99448581D+00, 1.00940158D+01, 1.02129625D+01, SiH + 7 1.02630571D+01, 1.03004762D+01, 1.03327039D+01, 1.03604304D+01, SiH + 8 1.04143622D+01, 1.04911728D+01, 1.06252369D+01, 1.07482165D+01, SiH + 9 1.08916653D+01, 1.13286280D+01, 1.15038535D+01, 1.16867010D+01, SiH + A 1.19321027D+01, 1.22068438D+01, 1.24845940D+01, 1.27439892D+01, SiH + B 1.31093452D+01, 1.34027315D+01, 1.39495495D+01, 1.42475107D+01, SiH + C 1.45322824D+01, 1.47822215D+01, 1.50121855D+01, 1.53902666D+01, SiH + D 1.57756594D+01, 1.58880820D+01, 1.59624518D+01, 8*0.0D+00/ SiH + DATA TK_PH/ 070820 + 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019674969522, PH + 2 1.050250134473, 1.128850089166, 1.222349824124, 1.328949906651, PH + 3 1.401450123414, 1.474749889169, 1.614174920931, 1.760550147069, PH + 4 1.915449972354, 2.073625040171, 2.237200118171, 2.393875215706, PH + 5 2.571374995118, 2.709250173069, 2.841574892601, 3.089975133994, PH + 6 3.227424978907, 3.360599767968, 3.497875347719, 3.627174625516, PH + 7 3.728549788561, 3.848174989185, 3.931375076614, 4.020750348251, PH + 8 4.103924727534, 4.182399901912, 4.234474746655, 4.287575359152, PH + 9 4.340075123501, 4.393225081612, 4.453200224465, 4.502724633847, PH + A 4.553299943333, 4.627674630254, 4.709725095628, 4.784574914490, PH + B 4.857450073218, 5.021000293921, 5.144500357345, 5.273999789807, PH + C 5.397749993762, 5.524424723245, 5.711899725282, 5.856899942430, PH + D 5.945649831852, 6.000000000000, 9*0.0D+00/ PH + DATA K_PH/ 070820 + 1 1.81876671D-05, 5.07762209D-02, 1.24882258D-01, 3.14082084D-01, PH + 2 7.77176032D-01, 1.84133921D+00, 2.90452909D+00, 3.90004161D+00, PH + 3 4.47039004D+00, 4.97482466D+00, 5.77299117D+00, 6.43761930D+00, PH + 4 7.00300059D+00, 7.47737734D+00, 7.89198735D+00, 8.23891066D+00, PH + 5 8.59126304D+00, 8.84354772D+00, 9.07086525D+00, 9.45275049D+00, PH + 6 9.63275302D+00, 9.78284121D+00, 9.91309195D+00, 1.00184157D+01, PH + 7 1.00940014D+01, 1.01766481D+01, 1.02288704D+01, 1.02824732D+01, PH + 8 1.03409051D+01, 1.04267469D+01, 1.05172350D+01, 1.06500798D+01, PH + 9 1.08296970D+01, 1.10632446D+01, 1.13827971D+01, 1.16778857D+01, PH + A 1.19920222D+01, 1.24494070D+01, 1.29204260D+01, 1.33083804D+01, PH + B 1.36469824D+01, 1.42832748D+01, 1.46738292D+01, 1.50233590D+01, PH + C 1.53157131D+01, 1.55847998D+01, 1.59448626D+01, 1.62024548D+01, PH + D 1.63539266D+01, 1.64448799D+01, 9*0.0D+00/ PH + DATA TK_HS/ 070820 + 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020074975856, HS + 2 1.051299959331, 1.131525150993, 1.226374923741, 1.336150066855, HS + 3 1.478074964571, 1.615249795842, 1.766774910478, 1.921875120607, HS + 4 2.079425026880, 2.234724721912, 2.389325197072, 2.535399938332, HS + 5 2.670774948433, 2.804025084284, 3.031024961884, 3.227449974625, HS + 6 3.422299703687, 3.522150103803, 3.629700056093, 3.781525062846, HS + 7 3.887549812205, 3.979049711705, 4.071475021901, 4.154874749489, HS + 8 4.235199700273, 4.278574979563, 4.324024962647, 4.368975053608, HS + 9 4.411025070516, 4.456225191170, 4.512274847188, 4.561900110743, HS + A 4.635050213320, 4.711824739701, 4.787800330668, 4.862600185883, HS + B 5.041799673275, 5.144825424814, 5.252524573503, 5.380250079540, HS + C 5.496025091137, 5.656274998473, 5.806725020971, 5.923549879485, HS + D 5.970375202893, 6.000000000000, 9*0.0D+00/ HS + DATA K_HS/ 070820 + 1 2.22602280D-05, 5.23896579D-02, 1.29301322D-01, 3.25630721D-01, HS + 2 8.07098660D-01, 1.91705866D+00, 3.02512326D+00, 4.08124893D+00, HS + 3 5.16486367D+00, 5.98422613D+00, 6.69991201D+00, 7.28502812D+00, HS + 4 7.77344705D+00, 8.18608453D+00, 8.55536340D+00, 8.88065989D+00, HS + 5 9.16663557D+00, 9.43401250D+00, 9.85028678D+00, 1.01578957D+01, HS + 6 1.04080421D+01, 1.05164687D+01, 1.06198301D+01, 1.07403498D+01, HS + 7 1.08020287D+01, 1.08392527D+01, 1.08690854D+01, 1.09063843D+01, HS + 8 1.09829777D+01, 1.10575062D+01, 1.11720343D+01, 1.13284532D+01, HS + 9 1.15147170D+01, 1.17527489D+01, 1.20857510D+01, 1.23968703D+01, HS + A 1.28526869D+01, 1.33023384D+01, 1.37069298D+01, 1.40648571D+01, HS + B 1.47798961D+01, 1.51183338D+01, 1.54296982D+01, 1.57557560D+01, HS + C 1.60206611D+01, 1.63524415D+01, 1.66376301D+01, 1.68465994D+01, HS + D 1.69279789D+01, 1.69788626D+01, 9*0.0D+00/ HS + DATA TK_HCl/ 070820 + 1 1.000000000000, 1.003350064949, 1.008475200121, 1.021625003315, HCl + 2 1.055274825951, 1.141699907766, 1.245849897074, 1.362650156567, HCl + 3 1.442750121947, 1.522800047355, 1.674575188370, 1.834725053712, HCl + 4 1.998774973198, 2.144025246181, 2.308575121567, 2.476775082049, HCl + 5 2.647100098299, 2.771950148637, 2.889950339154, 3.161725207173, HCl + 6 3.318025014797, 3.465475062142, 3.693549952930, 3.928449989112, HCl + 7 4.019725414227, 4.109874677473, 4.186200226647, 4.224875348441, HCl + 8 4.261774921915, 4.297399656174, 4.336099859799, 4.374075145428, HCl + 9 4.410825028375, 4.484999664040, 4.549825165661, 4.620750035634, HCl + A 4.691224852902, 4.763925106124, 4.835924884822, 5.002099654107, HCl + B 5.130774989423, 5.263600043589, 5.396175264771, 5.539400054477, HCl + C 5.729824587740, 5.906600078107, 6.000000000000, 12*0.0D+00/ HCl + DATA K_HCl/ 070820 + 1 -3.01349842D-05, 5.88396944D-02, 1.48092240D-01, 3.72729933D-01, HCl + 2 9.20027876D-01, 2.16145601D+00, 3.39267148D+00, 4.50202488D+00, HCl + 3 5.13168304D+00, 5.67504962D+00, 6.51930072D+00, 7.21392589D+00, HCl + 4 7.78044505D+00, 8.19672353D+00, 8.60136293D+00, 8.96593911D+00, HCl + 5 9.30542065D+00, 9.54351861D+00, 9.76192866D+00, 1.02266594D+01, HCl + 6 1.04558844D+01, 1.06408061D+01, 1.08664109D+01, 1.10187407D+01, HCl + 7 1.10533740D+01, 1.10771614D+01, 1.10979549D+01, 1.11152749D+01, HCl + 8 1.11421915D+01, 1.11837474D+01, 1.12530744D+01, 1.13504812D+01, HCl + 9 1.14731273D+01, 1.17878099D+01, 1.20990619D+01, 1.24372741D+01, HCl + A 1.27489944D+01, 1.30374198D+01, 1.32902962D+01, 1.37703669D+01, HCl + B 1.40696292D+01, 1.43362099D+01, 1.45752941D+01, 1.48155331D+01, HCl + C 1.51192752D+01, 1.53932528D+01, 1.55363659D+01, 12*0.0D+00/ HCl + DATA TK_KH/ 070820 + 1 1.000000000000, 1.007325185711, 1.018649953735, 1.047650123772, KH + 2 1.122174946824, 1.210775044036, 1.311649977979, 1.447375238994, KH + 3 1.578724885435, 1.720299796664, 1.863824969440, 1.984550123489, KH + 4 2.115799926887, 2.234949684132, 2.362625160538, 2.521700166849, KH + 5 2.722049935518, 2.895500368727, 3.092424763633, 3.231749904645, KH + 6 3.373025324180, 3.474825344833, 3.558750146864, 3.643975231488, KH + 7 3.704500009575, 3.775024624595, 3.827475332427, 3.868200198083, KH + 8 3.905674880316, 3.962449612233, 4.009075037633, 4.065099590220, KH + 9 4.119299988514, 4.181350077421, 4.239299905584, 4.333450311774, KH + A 4.370299937349, 4.411425154798, 4.446550015320, 4.479499638032, KH + B 4.555525214586, 4.611174918047, 4.669124894927, 4.736224913265, KH + C 4.804250150792, 4.946374997980, 5.035925055181, 5.133925002112, KH + D 5.373850202256, 5.580325007197, 5.771550183991, 5.909999857789, KH + E 5.964900130551, 6.000000000000, 5*0.0D+00/ KH + DATA K_KH/ 070820 + 1 2.48850181D-05, 1.09538898D-01, 2.75613079D-01, 6.83619454D-01, KH + 2 1.62768324D+00, 2.58097645D+00, 3.48360096D+00, 4.45835311D+00, KH + 3 5.20392567D+00, 5.84830973D+00, 6.37897266D+00, 6.75540062D+00, KH + 4 7.11112458D+00, 7.39758534D+00, 7.67492669D+00, 7.98497779D+00, KH + 5 8.32208022D+00, 8.56458623D+00, 8.78642847D+00, 8.91180747D+00, KH + 6 9.01312993D+00, 9.06941909D+00, 9.10675923D+00, 9.14400869D+00, KH + 7 9.18092010D+00, 9.25570477D+00, 9.34934187D+00, 9.44997181D+00, KH + 8 9.56342783D+00, 9.76472950D+00, 9.94573952D+00, 1.01692010D+01, KH + 9 1.03832617D+01, 1.06210975D+01, 1.08376253D+01, 1.11994825D+01, KH + A 1.13548810D+01, 1.15429802D+01, 1.17164015D+01, 1.18882083D+01, KH + B 1.23029928D+01, 1.26068278D+01, 1.29117307D+01, 1.32436721D+01, KH + C 1.35552344D+01, 1.41320941D+01, 1.44526400D+01, 1.47728654D+01, KH + D 1.54503781D+01, 1.59406603D+01, 1.63398134D+01, 1.66048442D+01, KH + E 1.67056072D+01, 1.67689259D+01, 5*0.0D+00/ KH + DATA TK_CaH/ 070820 + 1 1.000000000000, 1.007500191610, 1.019074960281, 1.048750148300, CaH + 2 1.124925007962, 1.216025166112, 1.319550153750, 1.458124989593, CaH + 3 1.591375189283, 1.735300144420, 1.886874906185, 2.048749921764, CaH + 4 2.228624764677, 2.388750074033, 2.543024654622, 2.812425026243, CaH + 5 2.957750414416, 3.102025029916, 3.323999968769, 3.413600198698, CaH + 6 3.503749843691, 3.595650157335, 3.696475025955, 3.769300311951, CaH + 7 3.851625095567, 3.907450258352, 3.967099784536, 4.048424848297, CaH + 8 4.095050243233, 4.146025281369, 4.188724801591, 4.233524908488, CaH + 9 4.281925156548, 4.344325130075, 4.383424894561, 4.426649910315, CaH + A 4.478549793934, 4.550350142341, 4.607975010607, 4.670974920711, CaH + B 4.737200129720, 4.805175282263, 4.935175401180, 5.049075001678, CaH + C 5.175975008074, 5.298199807917, 5.426050008343, 5.656249993073, CaH + D 5.855799700076, 5.943999859342, 6.000000000000, 8*0.0D+00/ CaH + DATA K_CaH/ 070820 + 1 -2.29999598D-05, 1.08645963D-01, 2.73084005D-01, 6.77219533D-01, CaH + 2 1.60950281D+00, 2.55341358D+00, 3.44221315D+00, 4.39440287D+00, CaH + 3 5.11746866D+00, 5.74431502D+00, 6.27980925D+00, 6.75216270D+00, CaH + 4 7.19429258D+00, 7.53778124D+00, 7.83642968D+00, 8.28997055D+00, CaH + 5 8.49555650D+00, 8.67159826D+00, 8.89202702D+00, 8.96571303D+00, CaH + 6 9.03312028D+00, 9.09986126D+00, 9.18448779D+00, 9.26700072D+00, CaH + 7 9.40209601D+00, 9.53104803D+00, 9.70652465D+00, 9.99236898D+00, CaH + 8 1.01665447D+01, 1.03562087D+01, 1.05116331D+01, 1.06714265D+01, CaH + 9 1.08436860D+01, 1.10764205D+01, 1.12355812D+01, 1.14275444D+01, CaH + A 1.16789265D+01, 1.20480118D+01, 1.23441528D+01, 1.26538779D+01, CaH + B 1.29564698D+01, 1.32404119D+01, 1.37133842D+01, 1.40648223D+01, CaH + C 1.44040765D+01, 1.46923737D+01, 1.49647800D+01, 1.54050206D+01, CaH + D 1.57536022D+01, 1.59013306D+01, 1.59936034D+01, 8*0.0D+00/ CaH + DATA TK_TiH/ 070820 + 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, TiH + 2 1.051924855080, 1.132800177500, 1.228349967356, 1.342250196444, TiH + 3 1.467500200522, 1.606550045345, 1.768724947493, 1.932524884699, TiH + 4 2.050100181049, 2.165324889853, 2.285750010887, 2.397000114829, TiH + 5 2.562100072046, 2.741725145956, 2.895750327551, 3.076100049975, TiH + 6 3.246200140563, 3.452625306369, 3.529424829019, 3.602799921094, TiH + 7 3.751724704591, 3.860274723106, 3.961174838352, 4.085150021690, TiH + 8 4.172049732911, 4.216724864932, 4.260200181627, 4.324099950443, TiH + 9 4.384275070562, 4.424450065421, 4.464400036300, 4.519700408910, TiH + A 4.579200057719, 4.643625153729, 4.705850105649, 4.779674787970, TiH + B 4.855249596898, 5.013174952526, 5.119549963617, 5.231074768095, TiH + C 5.364999772776, 5.490574889350, 5.654599789666, 5.804950296310, TiH + D 5.922949753078, 5.970125245770, 6.000000000000, 8*0.0D+00/ TiH + DATA K_TiH/ 070820 + 1 -3.79176136D-05, 5.01841066D-02, 1.24539233D-01, 3.13672974D-01, TiH + 2 7.77503445D-01, 1.84421953D+00, 2.91198300D+00, 3.96210091D+00, TiH + 3 4.89348932D+00, 5.71325212D+00, 6.45446261D+00, 7.03683874D+00, TiH + 4 7.38532747D+00, 7.68937152D+00, 7.97974225D+00, 8.22890666D+00, TiH + 5 8.56651168D+00, 8.88047078D+00, 9.09280732D+00, 9.26881828D+00, TiH + 6 9.37209887D+00, 9.44867544D+00, 9.47381338D+00, 9.50133471D+00, TiH + 7 9.58679734D+00, 9.69315314D+00, 9.83582605D+00, 1.00687716D+01, TiH + 8 1.02637568D+01, 1.03734678D+01, 1.04882036D+01, 1.06786646D+01, TiH + 9 1.08940779D+01, 1.10619714D+01, 1.12471089D+01, 1.15250824D+01, TiH + A 1.18362962D+01, 1.21691806D+01, 1.24754611D+01, 1.28129715D+01, TiH + B 1.31280457D+01, 1.36962577D+01, 1.40220270D+01, 1.43253503D+01, TiH + C 1.46495339D+01, 1.49234559D+01, 1.52495476D+01, 1.55259737D+01, TiH + D 1.57321844D+01, 1.58125677D+01, 1.58629506D+01, 8*0.0D+00/ TiH + DATA TK_CrH/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, CrH + 2 1.050525088603, 1.129550108978, 1.224199876752, 1.331199958811, CrH + 3 1.402900152656, 1.475749910615, 1.614199916987, 1.762724824981, CrH + 4 1.916699991979, 2.066049816660, 2.226675091575, 2.377499580731, CrH + 5 2.526574947480, 2.714700096839, 2.922924750180, 3.035274898097, CrH + 6 3.151549950933, 3.251299785651, 3.394100265634, 3.488924935977, CrH + 7 3.607400054893, 3.707875380063, 3.845475190194, 3.895875311041, CrH + 8 3.953100237356, 4.020700356540, 4.089950154162, 4.180725181891, CrH + 9 4.223975155299, 4.265325286788, 4.324949812123, 4.384025018797, CrH + A 4.424124996819, 4.464074966379, 4.519000252482, 4.578500168578, CrH + B 4.641325114572, 4.701675171019, 4.773774812174, 4.847399847795, CrH + C 5.002374608811, 5.110799823425, 5.224175198219, 5.361600003334, CrH + D 5.485024669357, 5.649799640091, 5.800600091150, 5.921349855433, CrH + E 5.969525167295, 6.000000000000, 5*0.0D+00/ CrH + DATA K_CrH/ 070820 + 1 -4.89633055D-06, 4.93368659D-02, 1.21768331D-01, 3.06847952D-01, CrH + 2 7.59620625D-01, 1.79991215D+00, 2.84601242D+00, 3.81705940D+00, CrH + 3 4.36605159D+00, 4.85504892D+00, 5.63019051D+00, 6.29064108D+00, CrH + 4 6.84191275D+00, 7.28487056D+00, 7.69056945D+00, 8.02458917D+00, CrH + 5 8.32290653D+00, 8.66413289D+00, 8.99551580D+00, 9.15126514D+00, CrH + 6 9.29476059D+00, 9.40508415D+00, 9.55015675D+00, 9.64354189D+00, CrH + 7 9.75716520D+00, 9.84862879D+00, 9.98853659D+00, 1.00557101D+01, CrH + 8 1.01477486D+01, 1.02786975D+01, 1.04341036D+01, 1.06607813D+01, CrH + 9 1.07763708D+01, 1.08929334D+01, 1.10778976D+01, 1.12920687D+01, CrH + A 1.14594799D+01, 1.16432361D+01, 1.19157723D+01, 1.22215778D+01, CrH + B 1.25395033D+01, 1.28300617D+01, 1.31524613D+01, 1.34529123D+01, CrH + C 1.39999620D+01, 1.43262349D+01, 1.46292162D+01, 1.49563300D+01, CrH + D 1.52218861D+01, 1.55463039D+01, 1.58216301D+01, 1.60314848D+01, CrH + E 1.61131604D+01, 1.61643101D+01, 5*0.0D+00/ CrH + DATA TK_MnH/ 070820 + 1 1.000000000000, 1.007525191828, 1.019124961051, 1.048900151645, MnH + 2 1.125325014933, 1.216800189020, 1.320575173988, 1.459525016941, MnH + 3 1.592425205344, 1.735350145567, 1.888024810048, 2.058300067163, MnH + 4 2.243225178564, 2.409324962477, 2.569999700812, 2.709900071663, MnH + 5 2.898424879102, 3.035775004467, 3.177674795286, 3.413200262118, MnH + 6 3.541474706158, 3.613575007300, 3.686750132815, 3.821474999976, MnH + 7 3.877299607276, 3.938799801078, 4.032400261509, 4.106024758636, MnH + 8 4.174600108610, 4.222974940696, 4.264050134957, 4.329450015284, MnH + 9 4.373400261286, 4.415799836491, 4.457425452164, 4.520525379049, MnH + A 4.587324650456, 4.636849920206, 4.685775303385, 4.760525134618, MnH + B 4.825974998483, 4.985899835197, 5.081500249260, 5.185725293905, MnH + C 5.311425170509, 5.432149942606, 5.644525349720, 5.807599914110, MnH + D 5.928024882946, 5.971799958498, 6.000000000000, 8*0.0D+00/ MnH + DATA K_MnH/ 070820 + 1 -3.10235780D-05, 1.15247555D-01, 2.89447253D-01, 7.17892456D-01, MnH + 2 1.70496563D+00, 2.70310766D+00, 3.63906294D+00, 4.63886676D+00, MnH + 3 5.39141812D+00, 6.03904869D+00, 6.59747857D+00, 7.10639307D+00, MnH + 4 7.56668545D+00, 7.92497149D+00, 8.23683804D+00, 8.48513824D+00, MnH + 5 8.78352580D+00, 8.97152528D+00, 9.13849931D+00, 9.35599342D+00, MnH + 6 9.44376695D+00, 9.48509121D+00, 9.52559438D+00, 9.62830536D+00, MnH + 7 9.69714206D+00, 9.79924363D+00, 1.00106579D+01, 1.02181327D+01, MnH + 8 1.04347334D+01, 1.05979393D+01, 1.07437029D+01, 1.09957323D+01, MnH + 9 1.11853426D+01, 1.13875465D+01, 1.16040231D+01, 1.19561145D+01, MnH + A 1.23385067D+01, 1.26155503D+01, 1.28778141D+01, 1.32513571D+01, MnH + B 1.35502201D+01, 1.41790923D+01, 1.44973598D+01, 1.48057262D+01, MnH + C 1.51352600D+01, 1.54181975D+01, 1.58594362D+01, 1.61647835D+01, MnH + D 1.63776431D+01, 1.64529663D+01, 1.65009916D+01, 8*0.0D+00/ MnH + DATA TK_FeH/ 070820 + 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, FeH + 2 1.051674896780, 1.132550171010, 1.228649976124, 1.338750125407, FeH + 3 1.411824888608, 1.487075190441, 1.629925109863, 1.784824832418, FeH + 4 1.939150031430, 2.103899727734, 2.248000327680, 2.376199802857, FeH + 5 2.511499983746, 2.669574991784, 2.853249823364, 3.003774851544, FeH + 6 3.153325020336, 3.282025174845, 3.455099953629, 3.613874960359, FeH + 7 3.688549834463, 3.764900310159, 3.885375174473, 4.000299948563, FeH + 8 4.072850174682, 4.200749966408, 4.276724995018, 4.327375309863, FeH + 9 4.375424918595, 4.419624984948, 4.459775087769, 4.525574753201, FeH + A 4.580224977585, 4.641550076647, 4.701875212378, 4.775774770991, FeH + B 4.850250339337, 5.021725164390, 5.210374988945, 5.463899931302, FeH + C 5.629049903060, 5.814449679983, 5.925625081786, 5.971075082839, FeH + D 6.000000000000, 10*0.0D+00/ FeH + DATA K_FeH/ 070820 + 1 -1.29298594D-05, 5.27088731D-02, 1.30962943D-01, 3.30218462D-01, FeH + 2 8.18309212D-01, 1.94426977D+00, 3.07347305D+00, 4.13947684D+00, FeH + 3 4.73679384D+00, 5.27545975D+00, 6.12410595D+00, 6.84475778D+00, FeH + 4 7.40815319D+00, 7.88212276D+00, 8.21905560D+00, 8.47790518D+00, FeH + 5 8.72285701D+00, 8.97903175D+00, 9.22978628D+00, 9.38689363D+00, FeH + 6 9.49413575D+00, 9.55152087D+00, 9.59836148D+00, 9.63684551D+00, FeH + 7 9.66097200D+00, 9.69479248D+00, 9.78096904D+00, 9.92140359D+00, FeH + 8 1.00474008D+01, 1.03407519D+01, 1.05575255D+01, 1.07256946D+01, FeH + 9 1.09095293D+01, 1.11029793D+01, 1.12980570D+01, 1.16458577D+01, FeH + A 1.19453443D+01, 1.22766113D+01, 1.25880106D+01, 1.29439532D+01, FeH + B 1.32730431D+01, 1.39284627D+01, 1.45172629D+01, 1.51548597D+01, FeH + C 1.55057692D+01, 1.58604509D+01, 1.60592187D+01, 1.61382053D+01, FeH + D 1.61878834D+01, 10*0.0D+00/ FeH + DATA TK_CoH/ 070820 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020249978956, CoH + 2 1.051749884270, 1.132650173606, 1.229700006811, 1.339675154123, CoH + 3 1.413699925405, 1.488275070964, 1.629175096849, 1.776350122242, CoH + 4 1.930874845691, 2.096350041815, 2.279824773410, 2.446149924649, CoH + 5 2.602175008705, 2.778374996299, 2.990174804142, 3.292599566413, CoH + 6 3.483399933914, 3.652300125670, 3.738100075045, 3.815624715596, CoH + 7 4.006199905811, 4.117950214725, 4.201800192520, 4.272275087202, CoH + 8 4.328375192358, 4.378424784559, 4.421499816555, 4.459825079402, CoH + 9 4.523024934437, 4.573799997594, 4.628474802891, 4.684475318515, CoH + A 4.758299869320, 4.832500480206, 4.999200131624, 5.097849919046, CoH + B 5.212124668503, 5.325324881232, 5.443749886673, 5.668349715560, CoH + C 5.871125123373, 5.949499899033, 6.000000000000, 12*0.0D+00/ CoH + DATA K_CoH/ 070820 + 1 4.80295762D-06, 5.79095420D-02, 1.43134019D-01, 3.59874781D-01, CoH + 2 8.89963836D-01, 2.10168799D+00, 3.31309583D+00, 4.42989366D+00, CoH + 3 5.05842254D+00, 5.60958686D+00, 6.47052100D+00, 7.17836161D+00, CoH + 4 7.77156654D+00, 8.28765590D+00, 8.76238989D+00, 9.13642870D+00, CoH + 5 9.46076192D+00, 9.81141148D+00, 1.02110995D+01, 1.07232638D+01, CoH + 6 1.10106252D+01, 1.12427047D+01, 1.13550388D+01, 1.14565589D+01, CoH + 7 1.17328914D+01, 1.19341037D+01, 1.21114862D+01, 1.22839349D+01, CoH + 8 1.24454562D+01, 1.26162604D+01, 1.27871006D+01, 1.29567085D+01, CoH + 9 1.32618308D+01, 1.35162798D+01, 1.37865545D+01, 1.40510139D+01, CoH + A 1.43737113D+01, 1.46664911D+01, 1.52212678D+01, 1.54960340D+01, CoH + B 1.57779722D+01, 1.60284833D+01, 1.62682305D+01, 1.66812889D+01, CoH + C 1.70253593D+01, 1.71537191D+01, 1.72354091D+01, 12*0.0D+00/ CoH + DATA TK_NiH/ 070820 + 1 1.000000000000, 1.003275063022, 1.008225197939, 1.021024992685, NiH + 2 1.053724787585, 1.137699816719, 1.232650087825, 1.352274968208, NiH + 3 1.497024925989, 1.654575191636, 1.812099994248, 1.976649931440, NiH + 4 2.122400391438, 2.265300296782, 2.411950266111, 2.605299610872, NiH + 5 2.787500384878, 2.949549884997, 3.317750058916, 3.461199839628, NiH + 6 3.578900114448, 3.661400149993, 3.746225141560, 3.865524896465, NiH + 7 4.005824966537, 4.110249711926, 4.177599800210, 4.239924804962, NiH + 8 4.369899889818, 4.414275088265, 4.456275202045, 4.521500199088, NiH + 9 4.573899980680, 4.630774992460, 4.688499844283, 4.765050330485, NiH + A 4.842374757680, 5.015825195590, 5.113200073212, 5.227275015462, NiH + B 5.337999733641, 5.455350002667, 5.672774713502, 5.860999867154, NiH + C 5.946149938738, 6.000000000000, 13*0.0D+00/ NiH + DATA K_NiH/ 070820 + 1 -2.82655699D-05, 5.21540500D-02, 1.30388764D-01, 3.29225342D-01, NiH + 2 8.15335132D-01, 1.93260555D+00, 3.00034641D+00, 4.10562653D+00, NiH + 3 5.16345937D+00, 6.05552795D+00, 6.75506949D+00, 7.34713001D+00, NiH + 4 7.79353378D+00, 8.18213641D+00, 8.54157218D+00, 8.96305536D+00, NiH + 5 9.31198502D+00, 9.58807005D+00, 1.01039412D+01, 1.02614385D+01, NiH + 6 1.03706689D+01, 1.04353710D+01, 1.04916693D+01, 1.05603574D+01, NiH + 7 1.06612247D+01, 1.07887394D+01, 1.09068168D+01, 1.10446421D+01, NiH + 8 1.14464578D+01, 1.16302450D+01, 1.18265011D+01, 1.21617565D+01, NiH + 9 1.24421416D+01, 1.27425511D+01, 1.30337592D+01, 1.33909532D+01, NiH + A 1.37160599D+01, 1.43281870D+01, 1.46145181D+01, 1.49109952D+01, NiH + B 1.51680751D+01, 1.54160386D+01, 1.58300898D+01, 1.61582146D+01, NiH + C 1.63006674D+01, 1.63893080D+01, 13*0.0D+00/ NiH + DATA TK_CuH/ 070820 + 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020199978070, CuH + 2 1.051624905120, 1.132375167312, 1.228949984891, 1.337825096691, CuH + 3 1.412749907456, 1.488675004055, 1.633325194699, 1.786774880301, CuH + 4 1.943200135818, 2.083450305035, 2.230074563766, 2.369999887941, CuH + 5 2.522525026363, 2.643175076788, 2.755075107121, 3.058200036595, CuH + 6 3.177799821833, 3.292974646532, 3.413550206626, 3.576000022163, CuH + 7 3.686425188772, 3.791349747976, 3.865174821986, 3.936475190814, CuH + 8 3.993850083398, 4.060900264365, 4.111349952258, 4.170649976119, CuH + 9 4.260650107423, 4.335599944180, 4.391775051603, 4.430700189082, CuH + A 4.469250119514, 4.517749973147, 4.571825074120, 4.642549927063, CuH + B 4.715949994343, 4.783025167947, 4.849550282300, 4.995925074096, CuH + C 5.105224583897, 5.219850245256, 5.330550038816, 5.446750071385, CuH + D 5.669549974734, 5.879950090012, 5.952600317832, 6.000000000000, CuH + E 7*0.0D+00/ CuH + DATA K_CuH/ 070820 + 1 -2.70655421D-05, 5.26462183D-02, 1.30788133D-01, 3.29142680D-01, CuH + 2 8.14305175D-01, 1.92519102D+00, 3.03503694D+00, 4.05707765D+00, CuH + 3 4.64689014D+00, 5.16737491D+00, 5.98713120D+00, 6.67112265D+00, CuH + 4 7.22951935D+00, 7.64586390D+00, 8.02049414D+00, 8.33630681D+00, CuH + 5 8.64722547D+00, 8.87449727D+00, 9.07247836D+00, 9.54020033D+00, CuH + 6 9.69255809D+00, 9.82125902D+00, 9.93914839D+00, 1.00817867D+01, CuH + 7 1.01762595D+01, 1.02615114D+01, 1.03134879D+01, 1.03569394D+01, CuH + 8 1.03924019D+01, 1.04470024D+01, 1.05072769D+01, 1.06075392D+01, CuH + 9 1.08262136D+01, 1.10715618D+01, 1.12984761D+01, 1.14783120D+01, CuH + A 1.16720356D+01, 1.19304248D+01, 1.22250742D+01, 1.26006289D+01, CuH + B 1.29627578D+01, 1.32634859D+01, 1.35332590D+01, 1.40390952D+01, CuH + C 1.43540221D+01, 1.46422184D+01, 1.48905306D+01, 1.51282640D+01, CuH + D 1.55408524D+01, 1.58988354D+01, 1.60179892D+01, 1.60948151D+01, CuH + E 7*0.0D+00/ CuH + DATA TK_ZnH/ 070820 + 1 1.000000000000, 1.007400188239, 1.018849956815, 1.048175135479, ZnH + 2 1.123499977791, 1.212950115128, 1.315175070924, 1.454824918373, ZnH + 3 1.589000136500, 1.730600035685, 1.879150103251, 2.033525097038, ZnH + 4 2.196024919386, 2.349900367050, 2.503349766030, 2.693799891194, ZnH + 5 2.949199942913, 3.140825205101, 3.281149988673, 3.397924953528, ZnH + 6 3.504725059478, 3.611074879953, 3.719600167124, 3.834075199345, ZnH + 7 3.919925084943, 3.997675390465, 4.079100080430, 4.114524859111, ZnH + 8 4.150974827037, 4.189549661047, 4.238350058531, 4.274374731241, ZnH + 9 4.319774745116, 4.381574858108, 4.419725005142, 4.458850242562, ZnH + A 4.516600072270, 4.562974934837, 4.612850146004, 4.662200311498, ZnH + B 4.743125194186, 4.819324807807, 4.993425137373, 5.095225233440, ZnH + C 5.204275060629, 5.338824902456, 5.465350107183, 5.625799859516, ZnH + D 5.800475112386, 5.920824945441, 5.969175093674, 6.000000000000, ZnH + E 7*0.0D+00/ ZnH + DATA K_ZnH/ 070820 + 1 9.98303506D-07, 1.10659016D-01, 2.78553283D-01, 6.90849177D-01, ZnH + 2 1.64303705D+00, 2.60160636D+00, 3.51063574D+00, 4.50285151D+00, ZnH + 3 5.25248129D+00, 5.88624590D+00, 6.42562181D+00, 6.88925511D+00, ZnH + 4 7.30253606D+00, 7.64454544D+00, 7.95176436D+00, 8.29644003D+00, ZnH + 5 8.69258713D+00, 8.93083746D+00, 9.07019567D+00, 9.16157586D+00, ZnH + 6 9.22381581D+00, 9.26655399D+00, 9.29751861D+00, 9.33032054D+00, ZnH + 7 9.36551001D+00, 9.41708126D+00, 9.51864210D+00, 9.58949438D+00, ZnH + 8 9.68417639D+00, 9.80883298D+00, 9.99790370D+00, 1.01552733D+01, ZnH + 9 1.03710883D+01, 1.06951445D+01, 1.09131855D+01, 1.11495964D+01, ZnH + A 1.15138554D+01, 1.18096692D+01, 1.21216800D+01, 1.24181303D+01, ZnH + B 1.28701513D+01, 1.32547788D+01, 1.39982396D+01, 1.43607735D+01, ZnH + C 1.47030364D+01, 1.50734656D+01, 1.53815940D+01, 1.57310478D+01, ZnH + D 1.60740791D+01, 1.62943355D+01, 1.63799878D+01, 1.64338667D+01, ZnH + E 7*0.0D+00/ ZnH + DATA TK_GaH/ 070820 + 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019899972987, GaH + 2 1.050875030222, 1.130450130354, 1.225799914146, 1.333750017366, GaH + 3 1.407774787089, 1.482150077212, 1.624975006354, 1.776475125050, GaH + 4 1.926699907002, 2.084150190068, 2.274349730358, 2.425875059480, GaH + 5 2.560050404430, 2.651499937405, 2.741975199806, 2.856599886396, GaH + 6 2.986599991482, 3.163600188062, 3.337874704633, 3.501349761636, GaH + 7 3.627574588977, 3.727874895820, 3.795225048904, 3.862575185117, GaH + 8 3.922374682344, 3.992050219557, 4.038400233806, 4.086249834649, GaH + 9 4.131749832153, 4.184100231550, 4.234899674256, 4.290349882744, GaH + A 4.347474861266, 4.409224986748, 4.469950269772, 4.516025171291, GaH + B 4.563299879372, 4.624250113535, 4.691774969989, 4.769300298422, GaH + C 4.847774891057, 5.004374972157, 5.119499971739, 5.246475195177, GaH + D 5.369025036239, 5.494949879644, 5.694699745556, 5.851200173767, GaH + E 5.943324971690, 6.000000000000, 5*0.0D+00/ GaH + DATA K_GaH/ 070820 + 1 1.88582549D-05, 5.14223301D-02, 1.26680122D-01, 3.19110127D-01, GaH + 2 7.90153851D-01, 1.87076322D+00, 2.95573729D+00, 3.96178665D+00, GaH + 3 4.54152925D+00, 5.05001235D+00, 5.85968697D+00, 6.53716454D+00, GaH + 4 7.07780772D+00, 7.54592309D+00, 8.02071331D+00, 8.35679024D+00, GaH + 5 8.64266859D+00, 8.83649450D+00, 9.02715075D+00, 9.26243391D+00, GaH + 6 9.51172094D+00, 9.80698768D+00, 1.00415706D+01, 1.02105685D+01, GaH + 7 1.03015169D+01, 1.03403805D+01, 1.03483896D+01, 1.03464952D+01, GaH + 8 1.03453471D+01, 1.03621648D+01, 1.03952503D+01, 1.04544191D+01, GaH + 9 1.05355249D+01, 1.06555618D+01, 1.07942169D+01, 1.09673806D+01, GaH + A 1.11726883D+01, 1.14331548D+01, 1.17290005D+01, 1.19718018D+01, GaH + B 1.22272211D+01, 1.25525175D+01, 1.28948908D+01, 1.32561610D+01, GaH + C 1.35856728D+01, 1.41462753D+01, 1.44919356D+01, 1.48244789D+01, GaH + D 1.51091229D+01, 1.53742848D+01, 1.57555503D+01, 1.60316418D+01, GaH + E 1.61878082D+01, 1.62820695D+01, 5*0.0D+00/ GaH + DATA TK_GeH/ 070820 + 1 1.000000000000, 1.007150179812, 1.018149946034, 1.046375101339, GeH + 2 1.118949861877, 1.203324891263, 1.301949862387, 1.438125021261, GeH + 3 1.574474902887, 1.718999954890, 1.860275140796, 2.080299997184, GeH + 4 2.268475137689, 2.405674867523, 2.549800140791, 2.715525074427, GeH + 5 2.871850275683, 3.016375103756, 3.107250030154, 3.196925112637, GeH + 6 3.376624735807, 3.524874629800, 3.684900411748, 3.760900070646, GeH + 7 3.838774892381, 3.907400247703, 3.970825129941, 4.067575090204, GeH + 8 4.109424750077, 4.145975289842, 4.182274922806, 4.229749568899, GeH + 9 4.279074894953, 4.393775199227, 4.430350249025, 4.463549853429, GeH + A 4.552074845759, 4.603774741447, 4.655249783084, 4.735849830013, GeH + B 4.809750360321, 4.979624600127, 5.082525463076, 5.200749976539, GeH + C 5.316399869849, 5.437075081698, 5.664300074886, 5.872000300801, GeH + D 5.949774853892, 6.000000000000, 9*0.0D+00/ GeH + DATA K_GeH/ 070820 + 1 7.80944470D-06, 1.00428359D-01, 2.52170620D-01, 6.26811674D-01, GeH + 2 1.50018304D+00, 2.37275115D+00, 3.23070239D+00, 4.18770840D+00, GeH + 3 4.94483592D+00, 5.58670429D+00, 6.09803660D+00, 6.73954692D+00, GeH + 4 7.20231441D+00, 7.52662724D+00, 7.87534578D+00, 8.28811641D+00, GeH + 5 8.67277906D+00, 9.00324181D+00, 9.19144411D+00, 9.36012803D+00, GeH + 6 9.64777291D+00, 9.83868395D+00, 9.99605861D+00, 1.00501411D+01, GeH + 7 1.00923541D+01, 1.01227546D+01, 1.01528783D+01, 1.02339996D+01, GeH + 8 1.02974359D+01, 1.03729022D+01, 1.04676981D+01, 1.06198712D+01, GeH + 9 1.08071272D+01, 1.13423805D+01, 1.15418713D+01, 1.17329332D+01, GeH + A 1.22649835D+01, 1.25722406D+01, 1.28646046D+01, 1.32857060D+01, GeH + B 1.36297531D+01, 1.42841205D+01, 1.46068792D+01, 1.49280876D+01, GeH + C 1.52043431D+01, 1.54637580D+01, 1.58995786D+01, 1.62611907D+01, GeH + D 1.63909250D+01, 1.64734839D+01, 9*0.0D+00/ GeH + DATA TK_AsH/ 070820 + 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, AsH + 2 1.051199976011, 1.131275146193, 1.226774930416, 1.335550058079, AsH + 3 1.409249829071, 1.482950097052, 1.623499962830, 1.771950032859, AsH + 4 1.928649799640, 2.085275002153, 2.250499920378, 2.411850244793, AsH + 5 2.579250054311, 2.689549659986, 2.792549553804, 3.072425203186, AsH + 6 3.284624922417, 3.444574760105, 3.636624940701, 3.714650096277, AsH + 7 3.789400077767, 3.933049999598, 4.041524700118, 4.142399928819, AsH + 8 4.223350021172, 4.305125282277, 4.344225109106, 4.384150044679, AsH + 9 4.427849845976, 4.466149971488, 4.517074990470, 4.563149904971, AsH + A 4.631949780929, 4.701600155509, 4.780424823404, 4.860499767559, AsH + B 5.020525378786, 5.134950233659, 5.263975122664, 5.392449934645, AsH + C 5.520125433920, 5.712924713693, 5.869300009079, 5.949974821062, AsH + D 6.000000000000, 10*0.0D+00/ AsH + DATA K_AsH/ 070820 + 1 2.62754709D-05, 5.07446711D-02, 1.25793591D-01, 3.16797751D-01, AsH + 2 7.84326074D-01, 1.85591499D+00, 2.92622471D+00, 3.92414458D+00, AsH + 3 4.49233310D+00, 4.98902938D+00, 5.77698645D+00, 6.43682306D+00, AsH + 4 6.99672049D+00, 7.45793208D+00, 7.87053423D+00, 8.22283433D+00, AsH + 5 8.55194326D+00, 8.75376337D+00, 8.93283947D+00, 9.36838761D+00, AsH + 6 9.63954344D+00, 9.81306916D+00, 1.00091676D+01, 1.00929659D+01, AsH + 7 1.01773991D+01, 1.03477992D+01, 1.04793909D+01, 1.06112635D+01, AsH + 8 1.07426422D+01, 1.09284770D+01, 1.10467568D+01, 1.11919116D+01, AsH + 9 1.13798546D+01, 1.15667015D+01, 1.18375901D+01, 1.20932921D+01, AsH + A 1.24727238D+01, 1.28359464D+01, 1.32101749D+01, 1.35479495D+01, AsH + B 1.41092037D+01, 1.44372235D+01, 1.47551441D+01, 1.50332108D+01, AsH + C 1.52835489D+01, 1.56299821D+01, 1.58934314D+01, 1.60253206D+01, AsH + D 1.61060561D+01, 10*0.0D+00/ AsH + DATA TK_SeH/ 070820 + 1 1.000000000000, 1.003200061096, 1.008000195974, 1.020399981613, SeH + 2 1.052099825889, 1.133650199565, 1.230000015578, 1.340500171375, SeH + 3 1.413324918320, 1.488075104419, 1.631825155012, 1.785074837739, SeH + 4 1.941675098094, 2.083750255763, 2.234974679934, 2.386774926654, SeH + 5 2.543799813790, 2.653974896354, 2.758449891493, 2.979899558202, SeH + 6 3.164749991495, 3.349025185369, 3.590525071749, 3.711374813768, SeH + 7 3.845525181757, 3.931325085586, 4.019200302820, 4.096574995747, SeH + 8 4.172499654738, 4.290124920348, 4.341274937377, 4.395125439566, SeH + 9 4.454375028811, 4.508249862835, 4.561675146309, 4.639950327435, SeH + A 4.723975171323, 4.792099607566, 4.857400062393, 5.002499588222, SeH + B 5.111775033908, 5.226925070817, 5.338274789913, 5.453100251642, SeH + C 5.567575111344, 5.680400244470, 5.820024710593, 5.908675077956, SeH + D 6.000000000000, 10*0.0D+00/ SeH + DATA K_SeH/ 070820 + 1 -2.10568621D-05, 5.04641707D-02, 1.25585940D-01, 3.16360206D-01, SeH + 2 7.83260062D-01, 1.85853780D+00, 2.92735836D+00, 3.93421681D+00, SeH + 3 4.49348056D+00, 4.99634772D+00, 5.79979876D+00, 6.47631488D+00, SeH + 4 7.03134103D+00, 7.45042750D+00, 7.83389157D+00, 8.17257124D+00, SeH + 5 8.48843741D+00, 8.69428018D+00, 8.87903488D+00, 9.23548685D+00, SeH + 6 9.49241706D+00, 9.71286457D+00, 9.96164269D+00, 1.00763322D+01, SeH + 7 1.01993039D+01, 1.02759357D+01, 1.03541107D+01, 1.04275801D+01, SeH + 8 1.05164983D+01, 1.07456721D+01, 1.09049338D+01, 1.11215121D+01, SeH + 9 1.14137241D+01, 1.17133222D+01, 1.20229771D+01, 1.24670325D+01, SeH + A 1.29035942D+01, 1.32193108D+01, 1.34901607D+01, 1.39955994D+01, SeH + B 1.43074318D+01, 1.45906928D+01, 1.48332426D+01, 1.50609117D+01, SeH + C 1.52721231D+01, 1.54695556D+01, 1.57037257D+01, 1.58482509D+01, SeH + D 1.59946598D+01, 10*0.0D+00/ SeH + DATA TK_HBr/ 070820 + 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021775005972, HBr + 2 1.055649837937, 1.142699927356, 1.247449930147, 1.365074784735, HBr + 3 1.445325187898, 1.525675114384, 1.677899774105, 1.840025148866, HBr + 4 2.008874992692, 2.163750167007, 2.327350304269, 2.484324777123, HBr + 5 2.644525365928, 2.843174872630, 3.090300092707, 3.274974628733, HBr + 6 3.458475299581, 3.668774813389, 3.799074992512, 3.904824765169, HBr + 7 3.993825087720, 4.081575262004, 4.158050176338, 4.232825027733, HBr + 8 4.271950138910, 4.313149884833, 4.355899737294, 4.395875309846, HBr + 9 4.537150310017, 4.604249660738, 4.676075019073, 4.748125312198, HBr + A 4.819574762312, 4.990199817938, 5.095000271794, 5.208925221486, HBr + B 5.323450074283, 5.442975019955, 5.567150046720, 5.697475223689, HBr + C 5.893350104119, 6.000000000000, 13*0.0D+00/ HBr + DATA K_HBr/ 070820 + 1 -2.58102559D-05, 5.81105002D-02, 1.47105264D-01, 3.70578919D-01, HBr + 2 9.14373840D-01, 2.14787713D+00, 3.36903779D+00, 4.47039495D+00, HBr + 3 5.09223817D+00, 5.63000602D+00, 6.46522114D+00, 7.15868019D+00, HBr + 4 7.73237563D+00, 8.16686026D+00, 8.56024622D+00, 8.89367916D+00, HBr + 5 9.20307663D+00, 9.55548137D+00, 9.94923013D+00, 1.02072469D+01, HBr + 6 1.04314871D+01, 1.06452512D+01, 1.07492953D+01, 1.08132408D+01, HBr + 7 1.08517268D+01, 1.08794991D+01, 1.09049204D+01, 1.09523143D+01, HBr + 8 1.09981275D+01, 1.10703268D+01, 1.11758185D+01, 1.13030112D+01, HBr + 9 1.18998139D+01, 1.22020986D+01, 1.25049250D+01, 1.27787750D+01, HBr + A 1.30203320D+01, 1.34959433D+01, 1.37356755D+01, 1.39665269D+01, HBr + B 1.41775537D+01, 1.43832462D+01, 1.45870062D+01, 1.47941346D+01, HBr + C 1.50980519D+01, 1.52613492D+01, 13*0.0D+00/ HBr + DATA TK_RbH/ 070820 + 1 1.000000000000, 1.007425189082, 1.018874957200, 1.048250137151, RbH + 2 1.123699982026, 1.213500120679, 1.316225090097, 1.454974922236, RbH + 3 1.589375148407, 1.734000115537, 1.880325139374, 1.997649948584, RbH + 4 2.124775034528, 2.239474871456, 2.358424918939, 2.510400177373, RbH + 5 2.705550046576, 2.873500249970, 3.074549884057, 3.207900378717, RbH + 6 3.338349807362, 3.450699942687, 3.536125088820, 3.624100143808, RbH + 7 3.686325205989, 3.755100094903, 3.805025288360, 3.847799911036, RbH + 8 3.886175033907, 3.947600191153, 3.997450409150, 4.052074832662, RbH + 9 4.105949743279, 4.167199600353, 4.226250167525, 4.282450270582, RbH + A 4.332050375954, 4.371100111318, 4.411400149531, 4.446224945824, RbH + B 4.479349662648, 4.550575103656, 4.607100002888, 4.665999790441, RbH + C 4.732550080920, 4.800225150447, 4.933275054454, 5.037725351410, RbH + D 5.149349718328, 5.282000149813, 5.407500261095, 5.590575052757, RbH + E 5.786950254647, 5.914275076904, 5.966574893280, 6.000000000000, RbH + F 3*0.0D+00/ RbH + DATA K_RbH/ 070820 + 1 7.23887831D-06, 1.15354866D-01, 2.89769897D-01, 7.18776046D-01, RbH + 2 1.70916444D+00, 2.70743705D+00, 3.65337892D+00, 4.67295687D+00, RbH + 3 5.44827102D+00, 6.11315723D+00, 6.65679586D+00, 7.02422987D+00, RbH + 4 7.37140631D+00, 7.64992120D+00, 7.91149474D+00, 8.21163244D+00, RbH + 5 8.54384234D+00, 8.78154401D+00, 9.01039301D+00, 9.13167951D+00, RbH + 6 9.22798103D+00, 9.29299693D+00, 9.33308775D+00, 9.37427343D+00, RbH + 7 9.41489518D+00, 9.49090034D+00, 9.58064200D+00, 9.68647337D+00, RbH + 8 9.80362038D+00, 1.00246881D+01, 1.02214149D+01, 1.04418876D+01, RbH + 9 1.06563903D+01, 1.08921628D+01, 1.11120812D+01, 1.13207274D+01, RbH + A 1.15130855D+01, 1.16761251D+01, 1.18589266D+01, 1.20293160D+01, RbH + B 1.22005110D+01, 1.25854691D+01, 1.28916440D+01, 1.31988826D+01, RbH + C 1.35242834D+01, 1.38289685D+01, 1.43547650D+01, 1.47092586D+01, RbH + D 1.50429644D+01, 1.53921826D+01, 1.56864971D+01, 1.60704562D+01, RbH + E 1.64411813D+01, 1.66661063D+01, 1.67558707D+01, 1.68125607D+01, RbH + F 3*0.0D+00/ RbH + DATA TK_SrH/ 070820 + 1 1.000000000000, 1.007400188239, 1.018849956815, 1.048150134921, SrH + 2 1.123424976203, 1.213075116390, 1.315550077771, 1.451724843123, SrH + 3 1.582549967944, 1.724149884737, 1.873474950864, 2.031650083597, SrH + 4 2.206025141259, 2.358149966653, 2.505799971076, 2.786450158857, SrH + 5 2.928925071089, 3.082850390201, 3.298374845418, 3.385800084686, SrH + 6 3.474500273356, 3.553474990215, 3.629625039606, 3.731299834657, SrH + 7 3.836024875048, 3.900524730040, 3.963724878493, 4.045599970393, SrH + 8 4.091874835989, 4.139200170833, 4.195574825620, 4.250449938691, SrH + 9 4.329400023520, 4.363649987396, 4.403699953738, 4.440749729517, SrH + A 4.474925353475, 4.564524670311, 4.619075030330, 4.675000206902, SrH + B 4.744025042587, 4.814049742254, 4.957325436200, 5.059825393533, SrH + C 5.169174890325, 5.299325038165, 5.423274825776, 5.601025218445, SrH + D 5.791624691145, 5.916199753259, 5.967349765985, 6.000000000000, SrH + E 7*0.0D+00/ SrH + DATA K_SrH/ 070820 + 1 2.72188114D-05, 1.06278932D-01, 2.67514080D-01, 6.63266181D-01, SrH + 2 1.57825837D+00, 2.50311943D+00, 3.38133043D+00, 4.31827832D+00, SrH + 3 5.03191464D+00, 5.65376539D+00, 6.18672394D+00, 6.65372161D+00, SrH + 4 7.08799892D+00, 7.41900716D+00, 7.70898039D+00, 8.18467620D+00, SrH + 5 8.38548243D+00, 8.57062162D+00, 8.77793172D+00, 8.84630198D+00, SrH + 6 8.90827915D+00, 8.96108450D+00, 9.01746036D+00, 9.12164266D+00, SrH + 7 9.29527701D+00, 9.44824840D+00, 9.63277799D+00, 9.90810911D+00, SrH + 8 1.00720854D+01, 1.02404069D+01, 1.04387902D+01, 1.06308555D+01, SrH + 9 1.09196492D+01, 1.10568477D+01, 1.12310807D+01, 1.14064248D+01, SrH + A 1.15788169D+01, 1.20567746D+01, 1.23475036D+01, 1.26338710D+01, SrH + B 1.29645896D+01, 1.32722644D+01, 1.38200614D+01, 1.41549150D+01, SrH + C 1.44707569D+01, 1.48032265D+01, 1.50864739D+01, 1.54517757D+01, SrH + D 1.58067521D+01, 1.60248044D+01, 1.61119489D+01, 1.61669588D+01, SrH + E 7*0.0D+00/ SrH + DATA TK_AgH/ 070820 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019849972217, AgH + 2 1.050700059412, 1.130050122675, 1.224724892532, 1.331849971755, AgH + 3 1.405050187960, 1.478999988504, 1.620449897858, 1.771325012237, AgH + 4 1.927374798159, 2.079125075376, 2.239724832589, 2.387749860054, AgH + 5 2.537575378934, 2.644125280257, 2.742450302122, 2.998625233853, AgH + 6 3.296874765075, 3.439474673940, 3.584375150875, 3.649249740037, AgH + 7 3.718049841751, 3.803975077034, 3.885350178865, 3.965775024495, AgH + 8 4.020875327529, 4.071800090060, 4.112925131232, 4.148999788152, AgH + 9 4.205274984635, 4.250349956773, 4.294474953974, 4.350200338972, AgH + A 4.397849970249, 4.433800158290, 4.469725221475, 4.515475266007, AgH + B 4.566274852704, 4.626799701099, 4.688074915730, 4.762099865934, AgH + C 4.836749741618, 4.997175341737, 5.106274810054, 5.219900256082, AgH + D 5.356199789625, 5.479224663781, 5.644850419246, 5.798199800613, AgH + E 5.920300035449, 5.969100077898, 6.000000000000, 4*0.0D+00/ AgH + DATA K_AgH/ 070820 + 1 -4.26898307D-05, 5.15462178D-02, 1.26670844D-01, 3.19406832D-01, AgH + 2 7.90323759D-01, 1.87223233D+00, 2.95467930D+00, 3.95907258D+00, AgH + 3 4.53657960D+00, 5.04632355D+00, 5.85562260D+00, 6.53701342D+00, AgH + 4 7.10168264D+00, 7.55469571D+00, 7.96202948D+00, 8.29129156D+00, AgH + 5 8.59244718D+00, 8.79118241D+00, 8.96408661D+00, 9.36227185D+00, AgH + 6 9.71629626D+00, 9.84289750D+00, 9.94162399D+00, 9.97473550D+00, AgH + 7 1.00021065D+01, 1.00275280D+01, 1.00499261D+01, 1.00849326D+01, AgH + 8 1.01285260D+01, 1.01928415D+01, 1.02661397D+01, 1.03471131D+01, AgH + 9 1.05019039D+01, 1.06467377D+01, 1.08040006D+01, 1.10257271D+01, AgH + A 1.12392289D+01, 1.14156463D+01, 1.16033732D+01, 1.18535875D+01, AgH + B 1.21365423D+01, 1.24675259D+01, 1.27858035D+01, 1.31412874D+01, AgH + C 1.34665999D+01, 1.40653214D+01, 1.44087951D+01, 1.47246545D+01, AgH + D 1.50602906D+01, 1.53326588D+01, 1.56661474D+01, 1.59506607D+01, AgH + E 1.61653409D+01, 1.62488622D+01, 1.63011723D+01, 4*0.0D+00/ AgH + DATA TK_CdH/ 070820 + 1 1.000000000000, 1.007600192483, 1.019374964901, 1.049525165582, CdH + 2 1.127000042675, 1.219074951646, 1.323725023325, 1.466825186681, CdH + 3 1.605300027865, 1.753625085943, 1.905250178854, 2.036750228323, CdH + 4 2.179600221643, 2.316774950255, 2.455299988351, 2.659249981761, CdH + 5 2.885075207699, 3.083625269702, 3.291099785186, 3.508199850516, CdH + 6 3.645175413716, 3.748350269878, 3.834350153573, 3.920949933633, CdH + 7 3.964400030093, 4.002899655960, 4.089300013003, 4.128849878194, CdH + 8 4.168399744606, 4.223249999712, 4.278774945719, 4.386974891809, CdH + 9 4.425800050026, 4.462499627529, 4.516625067964, 4.561950102839, CdH + A 4.615674917366, 4.670799950456, 4.747075324193, 4.824549871450, CdH + B 4.986524970775, 5.102224997198, 5.230549659360, 5.355824709585, CdH + C 5.484324772915, 5.688449843104, 5.849725306993, 5.942700075716, CdH + D 6.000000000000, 10*0.0D+00/ CdH + DATA K_CdH/ 070820 + 1 -1.02238634D-05, 1.12048037D-01, 2.82211463D-01, 6.99551673D-01, CdH + 2 1.66129200D+00, 2.62630985D+00, 3.53288956D+00, 4.51965093D+00, CdH + 3 5.26738258D+00, 5.90580647D+00, 6.43423879D+00, 6.81958234D+00, CdH + 4 7.18280794D+00, 7.49192642D+00, 7.77501242D+00, 8.14992354D+00, CdH + 5 8.50747444D+00, 8.76731174D+00, 8.98709261D+00, 9.16924821D+00, CdH + 6 9.26135758D+00, 9.31811589D+00, 9.35733638D+00, 9.39396530D+00, CdH + 7 9.41552913D+00, 9.44027709D+00, 9.53715745D+00, 9.61134986D+00, CdH + 8 9.70830672D+00, 9.87837781D+00, 1.00852911D+01, 1.05739182D+01, CdH + 9 1.07776183D+01, 1.09822922D+01, 1.12979071D+01, 1.15656550D+01, CdH + A 1.18764953D+01, 1.21802963D+01, 1.25682251D+01, 1.29220893D+01, CdH + B 1.35455466D+01, 1.39137363D+01, 1.42666917D+01, 1.45694294D+01, CdH + C 1.48485935D+01, 1.52470763D+01, 1.55358512D+01, 1.56952006D+01, CdH + D 1.57913993D+01, 10*0.0D+00/ CdH + DATA TK_InH/ 070820 + 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, InH + 2 1.052224805039, 1.133950207353, 1.230925041565, 1.341100179970, InH + 3 1.417024994621, 1.493574854831, 1.639174848985, 1.790649987489, InH + 4 1.957399964366, 2.153450005633, 2.357525075094, 2.518275100067, InH + 5 2.675950025902, 2.929100107082, 3.031450051698, 3.145725345180, InH + 6 3.299600104477, 3.433400075119, 3.533625085650, 3.633549915863, InH + 7 3.690624733817, 3.748600227045, 3.807324910599, 3.860899856362, InH + 8 3.969650192619, 4.036275125384, 4.098174994492, 4.169374954493, InH + 9 4.230199570078, 4.290149916169, 4.345700155562, 4.380749996419, InH + A 4.417099621860, 4.472424860766, 4.562000094936, 4.623575233377, InH + B 4.691099826291, 4.768475126454, 4.847299865149, 5.010125201531, InH + C 5.122525427880, 5.247975334324, 5.370600006041, 5.494924884041, InH + D 5.694799728965, 5.850350307324, 5.943050017462, 6.000000000000, InH + E 7*0.0D+00/ InH + DATA K_InH/ 070820 + 1 1.13887613D-05, 5.15761481D-02, 1.28670916D-01, 3.23659366D-01, InH + 2 7.99990074D-01, 1.89111920D+00, 2.97251468D+00, 3.97585293D+00, InH + 3 4.55518604D+00, 5.06370975D+00, 5.86384466D+00, 6.52104282D+00, InH + 4 7.09956423D+00, 7.64833388D+00, 8.12147190D+00, 8.44765203D+00, InH + 5 8.73798403D+00, 9.15729531D+00, 9.31719278D+00, 9.49131808D+00, InH + 6 9.71269255D+00, 9.88267390D+00, 9.98755028D+00, 1.00603573D+01, InH + 7 1.00812918D+01, 1.00844440D+01, 1.00706475D+01, 1.00487804D+01, InH + 8 1.00170261D+01, 1.00385313D+01, 1.01020956D+01, 1.02249751D+01, InH + 9 1.03628501D+01, 1.05239868D+01, 1.06997092D+01, 1.08271103D+01, InH + A 1.09742612D+01, 1.12252910D+01, 1.16721557D+01, 1.19813682D+01, InH + B 1.23045239D+01, 1.26456872D+01, 1.29594833D+01, 1.35118689D+01, InH + C 1.38329210D+01, 1.41483462D+01, 1.44239705D+01, 1.46791731D+01, InH + D 1.50539763D+01, 1.53252487D+01, 1.54810704D+01, 1.55751178D+01, InH + E 7*0.0D+00/ InH + DATA TK_SnH/ 070820 + 1 1.000000000000, 1.007550192046, 1.019199962206, 1.049050154990, SnH + 2 1.125750021972, 1.216350175719, 1.320825178934, 1.457649980314, SnH + 3 1.588175110305, 1.722274847522, 1.866999828051, 2.022575014219, SnH + 4 2.183950183744, 2.364374882572, 2.572225177052, 2.860099663845, SnH + 5 2.956725291627, 3.054750246782, 3.253049699364, 3.344625207829, SnH + 6 3.437150062859, 3.657475241118, 3.813274876166, 3.879675048325, SnH + 7 3.946950092481, 4.014275186358, 4.090100147472, 4.164700012804, SnH + 8 4.269775403220, 4.333825247338, 4.387149862668, 4.428099899812, SnH + 9 4.466399929337, 4.516300123933, 4.571900090048, 4.643075037761, SnH + A 4.715575061159, 4.781850118974, 4.846749960593, 4.992250239450, SnH + B 5.103449793160, 5.218649985442, 5.328600159765, 5.443399946865, SnH + C 5.665374887763, 5.868250179822, 5.948400079595, 6.000000000000, SnH + D 11*0.0D+00/ SnH + DATA K_SnH/ 070820 + 1 -5.87876411D-05, 1.04990513D-01, 2.63996292D-01, 6.54937235D-01, SnH + 2 1.55960925D+00, 2.46771848D+00, 3.33822626D+00, 4.25452086D+00, SnH + 3 4.94969492D+00, 5.52972237D+00, 6.04387390D+00, 6.50348922D+00, SnH + 4 6.90853003D+00, 7.30212789D+00, 7.70481919D+00, 8.22797358D+00, SnH + 5 8.41045841D+00, 8.60270282D+00, 8.99911827D+00, 9.17527227D+00, SnH + 6 9.34369034D+00, 9.69802412D+00, 9.90675333D+00, 9.98630563D+00, SnH + 7 1.00648400D+01, 1.01487342D+01, 1.02650877D+01, 1.04202039D+01, SnH + 8 1.07235292D+01, 1.09596261D+01, 1.11901846D+01, 1.13892233D+01, SnH + 9 1.15903137D+01, 1.18664067D+01, 1.21794573D+01, 1.25679741D+01, SnH + A 1.29346537D+01, 1.32393823D+01, 1.35099611D+01, 1.40291799D+01, SnH + B 1.43608666D+01, 1.46606192D+01, 1.49156797D+01, 1.51581349D+01, SnH + C 1.55802214D+01, 1.59322839D+01, 1.60657265D+01, 1.61503739D+01, SnH + D 11*0.0D+00/ SnH + DATA TK_SbH/ 070820 + 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020574984713, SbH + 2 1.052574760908, 1.134825230067, 1.232775089502, 1.343400047288, SbH + 3 1.419225057006, 1.495274898527, 1.642174923107, 1.801974859154, SbH + 4 1.965650156594, 2.091124960129, 2.216074971871, 2.336449796544, SbH + 5 2.460549938508, 2.616074990200, 2.860224690502, 3.062549990907, SbH + 6 3.227774918283, 3.365374829760, 3.578075256200, 3.711149850033, SbH + 7 3.863200081929, 3.927724832783, 3.994225018580, 4.064449667595, SbH + 8 4.129500019585, 4.243575145745, 4.310275358900, 4.366325053161, SbH + 9 4.410975059981, 4.451675162857, 4.511624956494, 4.559850378664, SbH + A 4.622625402043, 4.685425362427, 4.760575126088, 4.836649758976, SbH + B 4.999550074038, 5.117550288479, 5.245074895269, 5.371825279483, SbH + C 5.499950028665, 5.697650203133, 5.855924727616, 5.944849717867, SbH + D 6.000000000000, 10*0.0D+00/ SbH + DATA K_SbH/ 070820 + 1 5.37903386D-05, 5.11960742D-02, 1.27455932D-01, 3.20479114D-01, SbH + 2 7.92370158D-01, 1.87196738D+00, 2.94457843D+00, 3.93308866D+00, SbH + 3 4.50099280D+00, 4.99746932D+00, 5.79117287D+00, 6.46932196D+00, SbH + 4 7.02426290D+00, 7.38184501D+00, 7.69454123D+00, 7.96261180D+00, SbH + 5 8.20905607D+00, 8.47868938D+00, 8.82482369D+00, 9.05264767D+00, SbH + 6 9.20769325D+00, 9.32240209D+00, 9.49857130D+00, 9.62384614D+00, SbH + 7 9.77943920D+00, 9.84484916D+00, 9.91083025D+00, 9.98241843D+00, SbH + 8 1.00584610D+01, 1.02494439D+01, 1.04166045D+01, 1.05997268D+01, SbH + 9 1.07763431D+01, 1.09592531D+01, 1.12554837D+01, 1.15037478D+01, SbH + A 1.18224862D+01, 1.21237562D+01, 1.24530600D+01, 1.27507876D+01, SbH + B 1.32847679D+01, 1.36044940D+01, 1.39062746D+01, 1.41745113D+01, SbH + C 1.44232495D+01, 1.47777427D+01, 1.50448455D+01, 1.51905229D+01, SbH + D 1.52796476D+01, 10*0.0D+00/ SbH + DATA TK_TeH/ 070820 + 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, TeH + 2 1.051924855080, 1.133175187234, 1.229675006080, 1.339300142482, TeH + 3 1.412724906984, 1.487875137874, 1.632375168227, 1.787574900679, TeH + 4 1.945125162431, 2.079175067294, 2.225750258704, 2.368950058141, TeH + 5 2.510100230180, 2.704000099932, 2.930300245069, 3.105124559774, TeH + 6 3.285599982926, 3.447400197078, 3.575149833557, 3.692525128655, TeH + 7 3.820199727682, 3.905849917587, 3.996375179000, 4.076350086603, TeH + 8 4.154149869159, 4.254625052016, 4.306924978983, 4.357899994522, TeH + 9 4.404124878800, 4.446474999283, 4.510275183516, 4.559875384066, TeH + A 4.617025204016, 4.676549936078, 4.753574818713, 4.830450041787, TeH + B 5.009975216927, 5.110424742470, 5.221225062636, 5.332325407141, TeH + C 5.448450070311, 5.667749585972, 5.855299589916, 5.944099842698, TeH + D 6.000000000000, 10*0.0D+00/ TeH + DATA K_TeH/ 070820 + 1 -5.09308052D-05, 4.99012346D-02, 1.23833002D-01, 3.11759098D-01, TeH + 2 7.71773487D-01, 1.82886273D+00, 2.88234525D+00, 3.86384231D+00, TeH + 3 4.41744718D+00, 4.91317600D+00, 5.70449551D+00, 6.37521302D+00, TeH + 4 6.92200690D+00, 7.31173620D+00, 7.68110279D+00, 8.00049112D+00, TeH + 5 8.28600089D+00, 8.64061383D+00, 8.99895427D+00, 9.22866259D+00, TeH + 6 9.42119256D+00, 9.56364697D+00, 9.66594481D+00, 9.75838624D+00, TeH + 7 9.86034967D+00, 9.92994965D+00, 1.00059313D+01, 1.00803367D+01, TeH + 8 1.01713432D+01, 1.03495643D+01, 1.04858420D+01, 1.06561679D+01, TeH + 9 1.08452941D+01, 1.10454771D+01, 1.13815974D+01, 1.16555350D+01, TeH + A 1.19679780D+01, 1.22779232D+01, 1.26461199D+01, 1.29745286D+01, TeH + B 1.36093863D+01, 1.39020932D+01, 1.41876993D+01, 1.44445555D+01, TeH + C 1.46896084D+01, 1.51077918D+01, 1.54355980D+01, 1.55845238D+01, TeH + D 1.56767058D+01, 10*0.0D+00/ TeH + DATA TK_HI/ 070820 + 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021249996671, HI + 2 1.054274800343, 1.139249857202, 1.240899771908, 1.355125027376, HI + 3 1.434649924584, 1.514974852384, 1.589675157932, 1.669225051362, HI + 4 1.834550049146, 2.001774703147, 2.141025164804, 2.286425152840, HI + 5 2.433350058296, 2.591374929297, 2.709200180870, 2.819624764674, HI + 6 3.059375300033, 3.224500285664, 3.382674747441, 3.492525314465, HI + 7 3.599075182597, 3.850950209357, 3.937525011968, 4.025149664944, HI + 8 4.105224594827, 4.182599906844, 4.225500292170, 4.269800408324, HI + 9 4.319299823272, 4.378249747048, 4.416949646625, 4.453600157859, HI + A 4.533225153053, 4.599450277170, 4.667499539273, 4.743300164709, HI + B 4.820474791263, 4.976275175510, 5.081675287437, 5.198175120233, HI + C 5.315499679001, 5.437899937312, 5.560975255411, 5.692425094587, HI + D 5.891950022578, 6.000000000000, 9*0.0D+00/ HI + DATA K_HI/ 070820 + 1 1.53011463D-05, 5.63342370D-02, 1.41337477D-01, 3.55892001D-01, HI + 2 8.78432423D-01, 2.06943075D+00, 3.24846286D+00, 4.31978017D+00, HI + 3 4.93952935D+00, 5.48050397D+00, 5.91958223D+00, 6.33052163D+00, HI + 4 7.03773029D+00, 7.60527819D+00, 7.99905495D+00, 8.35623917D+00, HI + 5 8.67689113D+00, 8.98959057D+00, 9.20644560D+00, 9.39868029D+00, HI + 6 9.77545441D+00, 9.99613606D+00, 1.01764595D+01, 1.02857767D+01, HI + 7 1.03808009D+01, 1.05557161D+01, 1.05947539D+01, 1.06254349D+01, HI + 8 1.06562512D+01, 1.07126029D+01, 1.07684708D+01, 1.08518780D+01, HI + 9 1.09783623D+01, 1.11724995D+01, 1.13226036D+01, 1.14779981D+01, HI + A 1.18404004D+01, 1.21426945D+01, 1.24350029D+01, 1.27297946D+01, HI + B 1.29955751D+01, 1.34418158D+01, 1.36917700D+01, 1.39349182D+01, HI + C 1.41558930D+01, 1.43698123D+01, 1.45740205D+01, 1.47846017D+01, HI + D 1.50956775D+01, 1.52616080D+01, 9*0.0D+00/ HI + DATA TK_CsH/ 070820 + 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021349998443, CsH + 2 1.054549806722, 1.139824872219, 1.242349804460, 1.357200085566, CsH + 3 1.432449877579, 1.508075177662, 1.653125153483, 1.819575182800, CsH + 4 1.987825122154, 2.108374922652, 2.236950067894, 2.358299940627, CsH + 5 2.471350045188, 2.759400101044, 3.168549758330, 3.276549950491, CsH + 6 3.384800179971, 3.479449629806, 3.629424995642, 3.704974932711, CsH + 7 3.821725053367, 3.972024924992, 4.054050099668, 4.130150102959, CsH + 8 4.184725366844, 4.240249846096, 4.328875109998, 4.364199893993, CsH + 9 4.404824755373, 4.441874968742, 4.479249679059, 4.528025065660, CsH + A 4.581400220739, 4.653624971980, 4.727949878216, 4.806175110045, CsH + B 4.883699938105, 5.079100071399, 5.269200282877, 5.496200128747, CsH + C 5.645900298055, 5.815824768711, 5.926724900185, 6.000000000000, CsH + D 11*0.0D+00/ CsH + DATA K_CsH/ 070820 + 1 3.29660452D-06, 5.11591522D-02, 1.28760701D-01, 3.24821943D-01, CsH + 2 8.02261393D-01, 1.88980283D+00, 2.97362938D+00, 3.95752963D+00, CsH + 3 4.49692982D+00, 4.97067025D+00, 5.72606902D+00, 6.40754701D+00, CsH + 4 6.95685349D+00, 7.28975837D+00, 7.60415469D+00, 7.87080684D+00, CsH + 5 8.09688765D+00, 8.58100117D+00, 9.05565214D+00, 9.14646229D+00, CsH + 6 9.22642483D+00, 9.29081122D+00, 9.39950102D+00, 9.46547403D+00, CsH + 7 9.58018427D+00, 9.73590730D+00, 9.82707603D+00, 9.91698707D+00, CsH + 8 9.98597789D+00, 1.00634949D+01, 1.02213348D+01, 1.03045058D+01, CsH + 9 1.04193747D+01, 1.05427185D+01, 1.06830654D+01, 1.08835007D+01, CsH + A 1.11138976D+01, 1.14252102D+01, 1.17302695D+01, 1.20275533D+01, CsH + B 1.22973169D+01, 1.28818721D+01, 1.33518696D+01, 1.38304262D+01, CsH + C 1.41138320D+01, 1.44151111D+01, 1.46033206D+01, 1.47249056D+01, CsH + D 11*0.0D+00/ CsH + DATA TK_BaH/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019749970677, BaH + 2 1.050475096943, 1.129450106148, 1.223824865482, 1.330574946366, BaH + 3 1.402500144343, 1.475224898891, 1.614374889376, 1.763374837647, BaH + 4 1.915824978241, 2.054550203021, 2.206400223068, 2.339074966415, BaH + 5 2.470300205858, 2.602324983509, 2.778724937799, 2.908000170940, BaH + 6 3.056250089247, 3.153949911575, 3.246575224500, 3.412400351371, BaH + 7 3.470950092822, 3.528300023173, 3.650399709400, 3.738674981138, BaH + 8 3.831675285022, 3.910649987121, 3.987375180480, 4.084475132496, BaH + 9 4.166199765313, 4.217774784595, 4.268100061198, 4.327300293888, BaH + A 4.389650280241, 4.429400179761, 4.468599979989, 4.518575157508, BaH + B 4.575724949003, 4.635050213320, 4.692525120046, 4.763424997904, BaH + C 4.835849897840, 4.991750136642, 5.090000158125, 5.195249756523, BaH + D 5.320899892595, 5.436450189426, 5.610049680751, 5.797849724299, BaH + E 5.918424739822, 5.968299909623, 6.000000000000, 4*0.0D+00/ BaH + DATA K_BaH/ 070820 + 1 2.61877631D-06, 4.69941876D-02, 1.15980292D-01, 2.91919105D-01, BaH + 2 7.23052748D-01, 1.71476562D+00, 2.71149181D+00, 3.63933682D+00, BaH + 3 4.16771217D+00, 4.63672931D+00, 5.38670037D+00, 6.02632926D+00, BaH + 4 6.55590713D+00, 6.95955034D+00, 7.34048809D+00, 7.63543844D+00, BaH + 5 7.90076258D+00, 8.14476512D+00, 8.43462025D+00, 8.61924730D+00, BaH + 6 8.80194901D+00, 8.90657743D+00, 8.99645951D+00, 9.15277884D+00, BaH + 7 9.21451441D+00, 9.28047438D+00, 9.42977865D+00, 9.53543660D+00, BaH + 8 9.65457362D+00, 9.78150696D+00, 9.93682480D+00, 1.01690916D+01, BaH + 9 1.03796220D+01, 1.05162468D+01, 1.06548493D+01, 1.08329980D+01, BaH + A 1.10523904D+01, 1.12140608D+01, 1.13892222D+01, 1.16287471D+01, BaH + B 1.19119596D+01, 1.22022607D+01, 1.24709992D+01, 1.27798527D+01, BaH + C 1.30681409D+01, 1.36042061D+01, 1.38931827D+01, 1.41703896D+01, BaH + D 1.44672645D+01, 1.47153778D+01, 1.50558428D+01, 1.53941692D+01, BaH + E 1.56002348D+01, 1.56835668D+01, 1.57360386D+01, 4*0.0D+00/ BaH + DATA TK_YbH/ 070820 + 1 1.000000000000, 1.007425189082, 1.018874957200, 1.048225136594, YbH + 2 1.123624980438, 1.213100116642, 1.315450075945, 1.454024897774, YbH + 3 1.587900101573, 1.731050046780, 1.876975034852, 2.001499749138, YbH + 4 2.137924888068, 2.271025280477, 2.404499805144, 2.595675159843, YbH + 5 2.794699999643, 2.957600439316, 3.112875127045, 3.319549770139, YbH + 6 3.493375170500, 3.573625035974, 3.648024933216, 3.706400215510, YbH + 7 3.764125144676, 3.799975182432, 3.836099862584, 3.877549585028, YbH + 8 3.914200100230, 4.003074692974, 4.057974979131, 4.112575190759, YbH + 9 4.173899957319, 4.232625061803, 4.278025072633, 4.330124952204, YbH + A 4.365824941830, 4.407000169711, 4.442800051513, 4.476650103222, YbH + B 4.554175129976, 4.610899858168, 4.669925070018, 4.737575183606, YbH + C 4.806849993798, 4.943050026893, 5.049775155674, 5.174250022223, YbH + D 5.293749808849, 5.417999643802, 5.651424910215, 5.854924537190, YbH + E 5.943624921758, 6.000000000000, 5*0.0D+00/ YbH + DATA K_YbH/ 070820 + 1 1.10515758D-05, 1.07291856D-01, 2.69533355D-01, 6.68399526D-01, YbH + 2 1.59029698D+00, 2.51866139D+00, 3.40091113D+00, 4.35777508D+00, YbH + 3 5.08714810D+00, 5.71288025D+00, 6.23210983D+00, 6.60630257D+00, YbH + 4 6.96297097D+00, 7.27117230D+00, 7.55087061D+00, 7.91125510D+00, YbH + 5 8.23808571D+00, 8.46538972D+00, 8.64748724D+00, 8.84007929D+00, YbH + 6 8.95755988D+00, 8.99717081D+00, 9.03037919D+00, 9.06331563D+00, YbH + 7 9.11550538D+00, 9.16451813D+00, 9.23044374D+00, 9.32796592D+00, YbH + 8 9.43238353D+00, 9.73553042D+00, 9.93993996D+00, 1.01447480D+01, YbH + 9 1.03709108D+01, 1.05835529D+01, 1.07490455D+01, 1.09478275D+01, YbH + A 1.10945188D+01, 1.12781712D+01, 1.14511647D+01, 1.16246089D+01, YbH + B 1.20417350D+01, 1.23470596D+01, 1.26519801D+01, 1.29781739D+01, YbH + C 1.32839559D+01, 1.38067096D+01, 1.41548383D+01, 1.45079708D+01, YbH + D 1.48060827D+01, 1.50844520D+01, 1.55479635D+01, 1.59117182D+01, YbH + E 1.60626832D+01, 1.61568362D+01, 5*0.0D+00/ YbH + DATA TK_PtH/ 070820 + 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020849989585, PtH + 2 1.053249776566, 1.136524976510, 1.236450153657, 1.350349923632, PtH + 3 1.427024842873, 1.505050125252, 1.652975149536, 1.807749913984, PtH + 4 1.956649950065, 2.102250006189, 2.339199993144, 2.455800097471, PtH + 5 2.581775292786, 2.681725016801, 2.782575255160, 2.908400102988, PtH + 6 3.050150156462, 3.240549890332, 3.424800162580, 3.516625065349, PtH + 7 3.613225062064, 3.753674828291, 3.859824693431, 3.950024833434, PtH + 8 4.041199758022, 4.149749666522, 4.227574946753, 4.338574843520, PtH + 9 4.382849775502, 4.427274807587, 4.473800118876, 4.533275144091, PtH + A 4.582900379312, 4.659849887852, 4.739574844517, 4.815049591759, PtH + B 4.890875193716, 5.065124610515, 5.261424996939, 5.495324940698, PtH + C 5.646550187352, 5.816024811802, 5.926724900185, 5.971475014237, PtH + D 6.000000000000, 10*0.0D+00/ PtH + DATA K_PtH/ 070820 + 1 5.74807309D-05, 5.10642450D-02, 1.27739654D-01, 3.21719207D-01, PtH + 2 7.96434909D-01, 1.88939559D+00, 2.99332342D+00, 4.02711812D+00, PtH + 3 4.61302067D+00, 5.13398737D+00, 5.95311558D+00, 6.63006098D+00, PtH + 4 7.15658606D+00, 7.58696171D+00, 8.17080201D+00, 8.42895959D+00, PtH + 5 8.70228426D+00, 8.91965376D+00, 9.13876410D+00, 9.40554585D+00, PtH + 6 9.68577588D+00, 1.00120682D+01, 1.02698465D+01, 1.03797935D+01, PtH + 7 1.04837891D+01, 1.06103709D+01, 1.06786932D+01, 1.07175540D+01, PtH + 8 1.07514733D+01, 1.08143267D+01, 1.08944169D+01, 1.10993031D+01, PtH + 9 1.12252632D+01, 1.13817266D+01, 1.15750442D+01, 1.18529601D+01, PtH + A 1.20973000D+01, 1.24747544D+01, 1.28451881D+01, 1.31685966D+01, PtH + B 1.34657180D+01, 1.40538926D+01, 1.45935229D+01, 1.51237909D+01, PtH + C 1.54244473D+01, 1.57357865D+01, 1.59287110D+01, 1.60048900D+01, PtH + D 1.60529781D+01, 10*0.0D+00/ PtH + DATA TK_AuH/ 070820 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, AuH + 2 1.051824871760, 1.132900180096, 1.229975014848, 1.339325143258, AuH + 3 1.413524922099, 1.488500033328, 1.631600149606, 1.785724854013, AuH + 4 1.942200116514, 2.078525172370, 2.221275038306, 2.365949977054, AuH + 5 2.531325009038, 2.661075082362, 2.786825239579, 3.044925075654, AuH + 6 3.196850096691, 3.331950328682, 3.468624956523, 3.587749676571, AuH + 7 3.675800049228, 3.836299829348, 3.916899656959, 3.999775037787, AuH + 8 4.077500336958, 4.168449755370, 4.248950197922, 4.313249867976, AuH + 9 4.358424909044, 4.406900147451, 4.462499627529, 4.522774972568, AuH + A 4.579624990412, 4.660224910106, 4.745324948185, 4.813974755019, AuH + B 4.880999953375, 5.031500062654, 5.237650159656, 5.460874908081, AuH + C 5.657450252272, 5.813224878256, 5.930225262800, 6.000000000000, AuH + D 11*0.0D+00/ AuH + DATA K_AuH/ 070820 + 1 -4.86374802D-05, 5.27732028D-02, 1.30522114D-01, 3.28677949D-01, AuH + 2 8.13254848D-01, 1.92256757D+00, 3.03153859D+00, 4.05131016D+00, AuH + 3 4.63187659D+00, 5.14362872D+00, 5.95300494D+00, 6.63934225D+00, AuH + 4 7.19719531D+00, 7.60232023D+00, 7.96878578D+00, 8.29659820D+00, AuH + 5 8.63319494D+00, 8.87659343D+00, 9.09845329D+00, 9.50789613D+00, AuH + 6 9.71362117D+00, 9.87380240D+00, 1.00208815D+01, 1.01454936D+01, AuH + 7 1.02375336D+01, 1.03947760D+01, 1.04625019D+01, 1.05260412D+01, AuH + 8 1.05892294D+01, 1.06879252D+01, 1.08195544D+01, 1.09703529D+01, AuH + 9 1.11082714D+01, 1.12898743D+01, 1.15388999D+01, 1.18436880D+01, AuH + A 1.21446818D+01, 1.25636706D+01, 1.29732880D+01, 1.32729862D+01, AuH + B 1.35392334D+01, 1.40535594D+01, 1.46165141D+01, 1.51100152D+01, AuH + C 1.54866953D+01, 1.57620820D+01, 1.59599986D+01, 1.60753113D+01, AuH + D 11*0.0D+00/ AuH + DATA TK_HgH/ 070820 + 1 1.000000000000, 1.007650192919, 1.019499966826, 1.049850172829, HgH + 2 1.127700056617, 1.216075167590, 1.327299864359, 1.454224902924, HgH + 3 1.589925165870, 1.729575012925, 1.875700001497, 2.018825212636, HgH + 4 2.175425109072, 2.320524822557, 2.463249782344, 2.603574778826, HgH + 5 2.878524791869, 3.063774789033, 3.271600195073, 3.395250417097, HgH + 6 3.510450149886, 3.669699999024, 3.762874877769, 3.850275323147, HgH + 7 3.922124726430, 3.991625127769, 4.049450070710, 4.108124959821, HgH + 8 4.153974898045, 4.199474895196, 4.272350075269, 4.324874824327, HgH + 9 4.378299757766, 4.425325128099, 4.550450125148, 4.603199839147, HgH + A 4.660524971077, 4.734649704110, 4.809700349688, 4.974750334091, HgH + B 5.095075259009, 5.225675268511, 5.349550290270, 5.477399983271, HgH + C 5.683650133627, 5.846025103985, 5.941399876756, 6.000000000000, HgH + D 11*0.0D+00/ HgH + DATA K_HgH/ 070820 + 1 -6.36962503D-06, 1.12923501D-01, 2.84351871D-01, 7.04782766D-01, HgH + 2 1.67134651D+00, 2.60065645D+00, 3.56498720D+00, 4.44762527D+00, HgH + 3 5.19833625D+00, 5.81792131D+00, 6.34594176D+00, 6.77727425D+00, HgH + 4 7.17999027D+00, 7.50706419D+00, 7.79714005D+00, 8.05708336D+00, HgH + 5 8.49369949D+00, 8.73063301D+00, 8.94580786D+00, 9.05178542D+00, HgH + 6 9.13702503D+00, 9.23389134D+00, 9.28069898D+00, 9.32086753D+00, HgH + 7 9.35430534D+00, 9.39230051D+00, 9.43723820D+00, 9.51325569D+00, HgH + 8 9.61094154D+00, 9.75211206D+00, 1.00660722D+01, 1.03412893D+01, HgH + 9 1.06509503D+01, 1.09444691D+01, 1.17757989D+01, 1.21198506D+01, HgH + A 1.24741722D+01, 1.28950494D+01, 1.32771674D+01, 1.39799282D+01, HgH + B 1.43973770D+01, 1.47841321D+01, 1.51034676D+01, 1.53973629D+01, HgH + C 1.58183032D+01, 1.61185626D+01, 1.62861558D+01, 1.63866332D+01, HgH + D 11*0.0D+00/ HgH + DATA TK_TlH/ 070820 + 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020874990028, TlH + 2 1.053349778886, 1.136874917274, 1.236325150700, 1.348324877791, TlH + 3 1.425625076309, 1.503550090594, 1.654900200188, 1.822450249626, TlH + 4 1.991474808090, 2.102549955052, 2.216799847684, 2.432649910513, TlH + 5 2.637374828796, 2.811375194625, 2.993900078389, 3.196349990389, TlH + 6 3.380625006312, 3.471849942245, 3.554725253860, 3.660674997280, TlH + 7 3.738550001553, 3.799400061094, 3.854874574287, 3.979399652979, TlH + 8 4.044900050496, 4.106549866136, 4.173399849254, 4.237475189996, TlH + 9 4.292074594450, 4.342299778395, 4.380475042522, 4.421274853173, TlH + A 4.473450045890, 4.559950400272, 4.620700024531, 4.686975100956, TlH + B 4.765350280616, 4.845150238250, 5.013099936746, 5.123925181073, TlH + C 5.246650232666, 5.365699918425, 5.489574837018, 5.690749737950, TlH + D 5.844925257243, 5.941224839807, 6.000000000000, 8*0.0D+00/ TlH + DATA K_TlH/ 070820 + 1 -1.35038148D-05, 5.22402514D-02, 1.30745412D-01, 3.29499122D-01, TlH + 2 8.14501676D-01, 1.92278088D+00, 3.02048488D+00, 4.02624902D+00, TlH + 3 4.60645239D+00, 5.11473017D+00, 5.92767181D+00, 6.62871457D+00, TlH + 4 7.19008744D+00, 7.50261185D+00, 7.78968126D+00, 8.26329399D+00, TlH + 5 8.65247964D+00, 8.94213640D+00, 9.20147602D+00, 9.43470456D+00, TlH + 6 9.60561870D+00, 9.68005929D+00, 9.74034918D+00, 9.79274570D+00, TlH + 7 9.79667940D+00, 9.77407334D+00, 9.73856268D+00, 9.66773425D+00, TlH + 8 9.67698581D+00, 9.73119167D+00, 9.83506363D+00, 9.96739175D+00, TlH + 9 1.01016469D+01, 1.02460329D+01, 1.03728108D+01, 1.05265807D+01, TlH + A 1.07486532D+01, 1.11539295D+01, 1.14417480D+01, 1.17421831D+01, TlH + B 1.20705861D+01, 1.23732512D+01, 1.29182933D+01, 1.32238169D+01, TlH + C 1.35250884D+01, 1.37891200D+01, 1.40417781D+01, 1.44181663D+01, TlH + D 1.46870829D+01, 1.48490560D+01, 1.49461422D+01, 8*0.0D+00/ TlH + DATA TK_PbH/ 070820 + 1 1.000000000000, 1.007525191828, 1.019149961436, 1.048950152760, PbH + 2 1.125450017003, 1.216400177197, 1.320375170031, 1.457899985198, PbH + 3 1.590400174370, 1.731375054793, 1.879925128927, 2.033450109507, PbH + 4 2.198000132420, 2.350425315967, 2.500874845315, 2.696975122077, PbH + 5 2.908925013800, 3.048174798437, 3.183925194620, 3.308550100427, PbH + 6 3.484699709001, 3.596699980227, 3.679900275454, 3.760000224180, PbH + 7 3.831650279674, 3.904074887797, 3.977624950805, 4.048899951366, PbH + 8 4.095300202661, 4.138074930161, 4.247650418129, 4.355549666780, PbH + 9 4.403549980187, 4.449899817814, 4.522300051427, 4.582450438025, PbH + A 4.633599919315, 4.687799961960, 4.760775091970, 4.834600114955, PbH + B 5.002949680367, 5.113924951816, 5.237575172608, 5.357099981720, PbH + C 5.481024749041, 5.685500342775, 5.842924811023, 5.940424670899, PbH + D 6.000000000000, 10*0.0D+00/ PbH + DATA K_PbH/ 070820 + 1 8.13299596D-06, 1.04314262D-01, 2.62376619D-01, 6.51154763D-01, PbH + 2 1.54991646D+00, 2.45749376D+00, 3.31988742D+00, 4.23648585D+00, PbH + 3 4.93740117D+00, 5.53945274D+00, 6.05752737D+00, 6.50344201D+00, PbH + 4 6.91057453D+00, 7.24204427D+00, 7.53866609D+00, 7.88962226D+00, PbH + 5 8.22195709D+00, 8.40935786D+00, 8.56775457D+00, 8.69625412D+00, PbH + 6 8.87339262D+00, 8.99882230D+00, 9.09816188D+00, 9.19419635D+00, PbH + 7 9.27860583D+00, 9.36472530D+00, 9.46026371D+00, 9.57216477D+00, PbH + 8 9.66136582D+00, 9.75774879D+00, 1.00704863D+01, 1.04776999D+01, PbH + 9 1.06986360D+01, 1.09362319D+01, 1.13406137D+01, 1.16858828D+01, PbH + A 1.19725984D+01, 1.22622941D+01, 1.26240709D+01, 1.29559626D+01, PbH + B 1.35984825D+01, 1.39517845D+01, 1.42961875D+01, 1.45913260D+01, PbH + C 1.48677734D+01, 1.52771690D+01, 1.55650870D+01, 1.57351350D+01, PbH + D 1.58366091D+01, 10*0.0D+00/ PbH + DATA TK_BiH/ 070820 + 1 1.000000000000, 1.003150059811, 1.007850194665, 1.019999974527, BiH + 2 1.051099992691, 1.131075142354, 1.226399924158, 1.334500036967, BiH + 3 1.408849817686, 1.483550109866, 1.627225061109, 1.779950218162, BiH + 4 1.937725018193, 2.092549751849, 2.263850091266, 2.426299988591, BiH + 5 2.584000207855, 2.736925057312, 2.933025007028, 3.305875157491, BiH + 6 3.412350340505, 3.526474934360, 3.648224901676, 3.763349979194, BiH + 7 3.855949753560, 3.948650032440, 4.043549755696, 4.142874993123, BiH + 8 4.234299776466, 4.330450023746, 4.366150014195, 4.404499812679, BiH + 9 4.461724758531, 4.526049852332, 4.584350128969, 4.666499706719, BiH + A 4.751499756483, 4.820274746507, 4.888775081494, 5.042424569612, BiH + B 5.147500049530, 5.257249747698, 5.379625042843, 5.492800257753, BiH + C 5.645175421530, 5.814524667844, 5.926100003368, 5.971250052826, BiH + D 6.000000000000, 10*0.0D+00/ BiH + DATA K_BiH/ 070820 + 1 -1.34263737D-05, 4.95846712D-02, 1.22979351D-01, 3.09413355D-01, BiH + 2 7.65757017D-01, 1.81374304D+00, 2.86105362D+00, 3.83491569D+00, BiH + 3 4.39828028D+00, 4.89268802D+00, 5.68196671D+00, 6.34481435D+00, BiH + 4 6.89492911D+00, 7.34165413D+00, 7.76168053D+00, 8.11031123D+00, BiH + 5 8.41596703D+00, 8.68667971D+00, 8.99428271D+00, 9.42663266D+00, BiH + 6 9.50654261D+00, 9.57035886D+00, 9.61760710D+00, 9.65031565D+00, BiH + 7 9.67717498D+00, 9.71527475D+00, 9.77871653D+00, 9.88837358D+00, BiH + 8 1.00463669D+01, 1.02989952D+01, 1.04234159D+01, 1.05784083D+01, BiH + 9 1.08485395D+01, 1.11920063D+01, 1.15179278D+01, 1.19687712D+01, BiH + A 1.24024495D+01, 1.27229252D+01, 1.30151029D+01, 1.35830587D+01, BiH + B 1.39137172D+01, 1.42200255D+01, 1.45246824D+01, 1.47797063D+01, BiH + C 1.50928495D+01, 1.54116860D+01, 1.56097748D+01, 1.56878461D+01, BiH + D 1.57370175D+01, 10*0.0D+00/ BiH + DATA TK_HeHp/ 070820 + 1 1.000000000000, 1.003450067519, 1.008850203395, 1.022600022221, HeH+ + 2 1.057799903714, 1.148000052503, 1.259450203074, 1.382475179314, HeH+ + 3 1.547050141060, 1.629800107694, 1.716500189472, 1.870299889564, HeH+ + 4 2.031875132263, 2.190974798434, 2.359224780134, 2.526449921783, HeH+ + 5 2.696925110960, 2.871025105010, 3.052674814694, 3.227399983188, HeH+ + 6 3.373325276986, 3.484174799831, 3.596425026612, 3.751199790597, HeH+ + 7 3.820249738360, 3.900649756323, 3.981274812601, 4.069099852720, HeH+ + 8 4.203425188842, 4.295025064130, 4.375874846529, 4.413925146048, HeH+ + 9 4.451075033280, 4.502024667441, 4.549125018237, 4.577175257746, HeH+ + A 4.603149847643, 4.654199871032, 4.703125238386, 4.770500361059, HeH+ + B 4.832575467162, 4.984274770238, 5.071049917194, 5.167449553344, HeH+ + C 5.346250064372, 5.532650237396, 5.827725290153, 5.931575043115, HeH+ + D 6.000000000000, 10*0.0D+00/ HeH+ + DATA K_HeHp/ 070820 + 1 4.12283589D-06, 5.43033205D-02, 1.38561962D-01, 3.49178039D-01, HeH+ + 2 8.63678369D-01, 2.03584464D+00, 3.23872765D+00, 4.31302519D+00, HeH+ + 3 5.42493719D+00, 5.87368692D+00, 6.28223830D+00, 6.88682252D+00, HeH+ + 4 7.40135013D+00, 7.82465412D+00, 8.21058003D+00, 8.55103669D+00, HeH+ + 5 8.86777043D+00, 9.16805848D+00, 9.45643422D+00, 9.70051139D+00, HeH+ + 6 9.86961860D+00, 9.97070114D+00, 1.00458817D+01, 1.01172576D+01, HeH+ + 7 1.01464534D+01, 1.01849818D+01, 1.02318347D+01, 1.02940285D+01, HeH+ + 8 1.04107256D+01, 1.05003240D+01, 1.05800400D+01, 1.06180290D+01, HeH+ + 9 1.06587253D+01, 1.07316960D+01, 1.08335541D+01, 1.09147159D+01, HeH+ + A 1.10028431D+01, 1.12015884D+01, 1.14048558D+01, 1.16774230D+01, HeH+ + B 1.19091014D+01, 1.23947390D+01, 1.26321985D+01, 1.28713116D+01, HeH+ + C 1.32657422D+01, 1.36315125D+01, 1.41544964D+01, 1.43281553D+01, HeH+ + D 1.44405103D+01, 10*0.0D+00/ HeH+ + DATA TK_BeHp/ 070820 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, BeH+ + 2 1.050575080262, 1.129625111101, 1.223949869239, 1.330774950348, BeH+ + 3 1.403475164606, 1.476774933504, 1.616399819194, 1.763299836185, BeH+ + 4 1.921100102031, 2.088799885774, 2.266675071181, 2.441449885946, BeH+ + 5 2.619474963011, 2.733399914433, 2.837574638582, 3.105424626181, BeH+ + 6 3.436125226756, 3.546499825509, 3.692400111655, 3.787975314586, BeH+ + 7 3.891175157640, 4.012949911944, 4.126074812915, 4.200074821050, BeH+ + 8 4.271525206529, 4.330875117301, 4.378074709538, 4.426849877442, BeH+ + 9 4.475100353000, 4.519875448017, 4.581800303515, 4.636974899851, BeH+ + A 4.718349902110, 4.804175134631, 4.875649893309, 4.945099729372, BeH+ + B 5.088599850186, 5.303224922921, 5.519775408877, 5.604849583058, BeH+ + C 5.694299811920, 5.896800159218, 5.958425310854, 6.000000000000, BeH+ + D 11*0.0D+00/ BeH+ + DATA K_BeHp/ 070820 + 1 -5.62479245D-05, 5.28340619D-02, 1.29852537D-01, 3.26630061D-01, BeH+ + 2 8.08220263D-01, 1.91270831D+00, 3.01681092D+00, 4.04109847D+00, BeH+ + 3 4.62732456D+00, 5.14376847D+00, 5.96078627D+00, 6.64074709D+00, BeH+ + 4 7.22517947D+00, 7.73080336D+00, 8.17858424D+00, 8.55890752D+00, BeH+ + 5 8.90545886D+00, 9.11110291D+00, 9.28902998D+00, 9.69458636D+00, BeH+ + 6 1.00696524D+01, 1.01618277D+01, 1.02539803D+01, 1.02929738D+01, BeH+ + 7 1.03193215D+01, 1.03465953D+01, 1.03897806D+01, 1.04370532D+01, BeH+ + 8 1.05084775D+01, 1.06028236D+01, 1.07138614D+01, 1.08719061D+01, BeH+ + 9 1.10744010D+01, 1.12991246D+01, 1.16519413D+01, 1.19875864D+01, BeH+ + A 1.24834254D+01, 1.29755147D+01, 1.33494862D+01, 1.36800484D+01, BeH+ + B 1.42698122D+01, 1.49696127D+01, 1.55366265D+01, 1.57395700D+01, BeH+ + C 1.59474806D+01, 1.64069940D+01, 1.65437104D+01, 1.66348355D+01, BeH+ + D 11*0.0D+00/ BeH+ + DATA TK_CHp/ 070820 + 1 1.000000000000, 1.003325064307, 1.008400199466, 1.021475000657, CH+ + 2 1.054874814261, 1.141149897745, 1.240999774153, 1.355275031583, CH+ + 3 1.433149892673, 1.514999852629, 1.599574881781, 1.685924948265, CH+ + 4 1.867899845720, 2.062924920553, 2.249025160859, 2.437150037885, CH+ + 5 2.633549932346, 2.806874990703, 2.996650245042, 3.201225071803, CH+ + 6 3.347099934510, 3.485049667429, 3.589650084576, 3.688199890870, CH+ + 7 3.944449787405, 4.053124896642, 4.155749891062, 4.239899808987, CH+ + 8 4.325149835936, 4.363724974660, 4.407150203100, 4.450174838914, CH+ + 9 4.495524995654, 4.545599996744, 4.595975095050, 4.672549672413, CH+ + A 4.729599595179, 4.811875107910, 4.884725158993, 4.952850278874, CH+ + B 5.021200258188, 5.099650296598, 5.176924847976, 5.361174908206, CH+ + C 5.541649683521, 5.681300089821, 5.844575179154, 5.938074899475, CH+ + D 5.975800244732, 6.000000000000, 9*0.0D+00/ CH+ + DATA K_CHp/ 070820 + 1 3.73426487D-05, 5.68250432D-02, 1.42744387D-01, 3.59988711D-01, CH+ + 2 8.89014406D-01, 2.09875220D+00, 3.25952064D+00, 4.34122994D+00, CH+ + 3 4.96160833D+00, 5.53377197D+00, 6.05488235D+00, 6.52611416D+00, CH+ + 4 7.35804253D+00, 8.06294396D+00, 8.60625035D+00, 9.06644393D+00, CH+ + 5 9.48234044D+00, 9.81164665D+00, 1.01384228D+01, 1.04451378D+01, CH+ + 6 1.06256184D+01, 1.07511551D+01, 1.08055808D+01, 1.08223695D+01, CH+ + 7 1.07628689D+01, 1.07257728D+01, 1.07024853D+01, 1.07056038D+01, CH+ + 8 1.07564746D+01, 1.08067013D+01, 1.08899363D+01, 1.10016444D+01, CH+ + 9 1.11478799D+01, 1.13359881D+01, 1.15456086D+01, 1.18923750D+01, CH+ + A 1.21675348D+01, 1.25778927D+01, 1.29386407D+01, 1.32608370D+01, CH+ + B 1.35623824D+01, 1.38786682D+01, 1.41598861D+01, 1.47278770D+01, CH+ + C 1.51814458D+01, 1.54860880D+01, 1.58080994D+01, 1.59806157D+01, CH+ + D 1.60483132D+01, 1.60912311D+01, 9*0.0D+00/ CH+ + DATA TK_NHp/ 070820 + 1 1.000000000000, 1.003400066234, 1.008675201867, 1.022150012615, NH+ + 2 1.056599868301, 1.145149988382, 1.253725093395, 1.370574898075, NH+ + 3 1.462750106346, 1.557049872465, 1.637624824290, 1.725949928702, NH+ + 4 1.817800142328, 1.905075209853, 2.102949887699, 2.284524932169, NH+ + 5 2.481849917284, 2.617125216410, 2.755300067672, 2.865299838767, NH+ + 6 2.968925037952, 3.199824828776, 3.366400050549, 3.542699574493, NH+ + 7 3.667999657856, 3.798899955584, 3.884650163399, 3.971799963420, NH+ + 8 4.076225059390, 4.166874653965, 4.247625422364, 4.317475113975, NH+ + 9 4.376949674369, 4.434425291696, 4.529924742539, 4.575224842539, NH+ + A 4.621675241038, 4.767449931530, 4.831600287729, 4.902975070948, NH+ + B 4.973049970527, 5.052124826319, 5.126774689103, 5.201125059684, NH+ + C 5.365349845600, 5.539475041725, 5.681800003904, 5.848775115870, NH+ + D 5.939074734120, 5.976200180508, 6.000000000000, 8*0.0D+00/ NH+ + DATA K_NHp/ 070820 + 1 3.06115180D-05, 4.83373190D-02, 1.22671206D-01, 3.09260458D-01, NH+ + 2 7.65669562D-01, 1.81696109D+00, 2.90813924D+00, 3.89492085D+00, NH+ + 3 4.56652717D+00, 5.17496598D+00, 5.64180076D+00, 6.10546092D+00, NH+ + 4 6.54083446D+00, 6.91465043D+00, 7.63193318D+00, 8.15066915D+00, NH+ + 5 8.60094244D+00, 8.86465608D+00, 9.11048625D+00, 9.29397247D+00, NH+ + 6 9.45793059D+00, 9.78737580D+00, 9.98855757D+00, 1.01668451D+01, NH+ + 7 1.02730982D+01, 1.03651280D+01, 1.04135981D+01, 1.04539070D+01, NH+ + 8 1.04954051D+01, 1.05337967D+01, 1.05822537D+01, 1.06532507D+01, NH+ + 9 1.07533666D+01, 1.08961140D+01, 1.12233136D+01, 1.14033288D+01, NH+ + A 1.15963700D+01, 1.22385083D+01, 1.25363075D+01, 1.28705208D+01, NH+ + B 1.31908119D+01, 1.35317498D+01, 1.38280902D+01, 1.40976036D+01, NH+ + C 1.46117167D+01, 1.50624812D+01, 1.53811036D+01, 1.57164828D+01, NH+ + D 1.58854709D+01, 1.59529812D+01, 1.59957277D+01, 8*0.0D+00/ NH+ + DATA TK_OHp/ 070820 + 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020199978070, OH+ + 2 1.051574913460, 1.132400167792, 1.226424924576, 1.336375070146, OH+ + 3 1.407674784243, 1.480225020952, 1.623074950289, 1.771875030384, OH+ + 4 1.928999806225, 2.099300238931, 2.274849648945, 2.463449823628, OH+ + 5 2.658125163054, 2.838249785815, 3.002274619526, 3.227200017440, OH+ + 6 3.464775097135, 3.579400028538, 3.719250093653, 3.806475050206, OH+ + 7 3.897475030279, 4.124400086359, 4.198924989793, 4.276374919844, OH+ + 8 4.346749981471, 4.382574718561, 4.418949848636, 4.470575180979, OH+ + 9 4.542274566584, 4.594225101809, 4.650049632718, 4.730074543464, OH+ + A 4.805825170321, 4.869150042642, 4.943349977879, 5.017950010839, OH+ + B 5.121550226417, 5.219100082872, 5.398024947765, 5.549825136962, OH+ + C 5.687125068679, 5.847499859363, 5.938799779592, 5.976100196564, OH+ + D 6.000000000000, 10*0.0D+00/ OH+ + DATA K_OHp/ 070820 + 1 -6.93195943D-06, 5.46684666D-02, 1.35800611D-01, 3.41848950D-01, OH+ + 2 8.45630968D-01, 2.00424978D+00, 3.13334490D+00, 4.21079765D+00, OH+ + 3 4.79612339D+00, 5.31677763D+00, 6.16498595D+00, 6.85976771D+00, OH+ + 4 7.44548568D+00, 7.96120669D+00, 8.40457006D+00, 8.81450954D+00, OH+ + 5 9.19043866D+00, 9.50950492D+00, 9.77948825D+00, 1.01090344D+01, OH+ + 6 1.03893882D+01, 1.04960975D+01, 1.05966202D+01, 1.06400449D+01, OH+ + 7 1.06701774D+01, 1.07320795D+01, 1.07732466D+01, 1.08449910D+01, OH+ + 8 1.09553870D+01, 1.10354947D+01, 1.11357648D+01, 1.13091281D+01, OH+ + 9 1.15941579D+01, 1.18177131D+01, 1.20647588D+01, 1.24299451D+01, OH+ + A 1.27960009D+01, 1.31187284D+01, 1.35042119D+01, 1.38810844D+01, OH+ + B 1.43617483D+01, 1.47597680D+01, 1.53656946D+01, 1.57841612D+01, OH+ + C 1.61106182D+01, 1.64489817D+01, 1.66267536D+01, 1.66969617D+01, OH+ + D 1.67412975D+01, 10*0.0D+00/ OH+ + DATA TK_HFp/ 070820 + 1 1.000000000000, 1.003400066234, 1.008650201649, 1.022125012172, HF+ + 2 1.056549866703, 1.144874981870, 1.248024950002, 1.373049967155, HF+ + 3 1.518774938598, 1.674075177773, 1.832875005444, 2.006824816673, HF+ + 4 2.171049886425, 2.337524634969, 2.498600217289, 2.670350021624, HF+ + 5 2.902400142866, 3.205249977982, 3.515650223163, 3.765175302424, HF+ + 6 3.871900286027, 3.981999960612, 4.091299936892, 4.194874723272, HF+ + 7 4.272949974564, 4.351375155530, 4.446324967208, 4.487750157478, HF+ + 8 4.530399818299, 4.571525010409, 4.611099901716, 4.681525048394, HF+ + 9 4.761724929906, 4.840025170797, 4.916449729221, 4.994050033670, HF+ + A 5.153225022767, 5.337124693446, 5.519850424404, 5.662425378258, HF+ + B 5.831275198037, 5.933375073239, 6.000000000000, 16*0.0D+00/ HF+ + DATA K_HFp/ 070820 + 1 -4.71388330D-05, 5.06068240D-02, 1.28169560D-01, 3.23706694D-01, HF+ + 2 8.01026617D-01, 1.89330316D+00, 2.96336550D+00, 4.02130985D+00, HF+ + 3 4.99670504D+00, 5.80765825D+00, 6.46102172D+00, 7.03450745D+00, HF+ + 4 7.48427125D+00, 7.88292466D+00, 8.23441610D+00, 8.58355629D+00, HF+ + 5 9.02004237D+00, 9.52065877D+00, 9.92504169D+00, 1.01536964D+01, HF+ + 6 1.02223189D+01, 1.02764776D+01, 1.03202229D+01, 1.03627022D+01, HF+ + 7 1.04033811D+01, 1.04635290D+01, 1.05985062D+01, 1.06939464D+01, HF+ + 8 1.08201814D+01, 1.09663603D+01, 1.11239590D+01, 1.14250539D+01, HF+ + 9 1.17693922D+01, 1.20870282D+01, 1.23729654D+01, 1.26387025D+01, HF+ + A 1.31156633D+01, 1.35785383D+01, 1.39741555D+01, 1.42527230D+01, HF+ + B 1.45593930D+01, 1.47360000D+01, 1.48485018D+01, 16*0.0D+00/ HF+ + DATA TK_NeHp/ 070820 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020249978956, NeH+ + 2 1.051724888440, 1.132875179447, 1.225974917066, 1.337050080020, NeH+ + 3 1.408949820532, 1.482750092780, 1.628675088173, 1.779725211726, NeH+ + 4 1.938850028643, 2.110099698252, 2.290799815993, 2.479124680174, NeH+ + 5 2.686400181032, 2.821399986552, 2.954275049384, 3.148524860406, NeH+ + 6 3.450299857493, 3.558550105524, 3.667924642805, 3.787325354642, NeH+ + 7 3.951225076054, 4.072825179123, 4.176075016266, 4.249400121697, NeH+ + 8 4.317950045398, 4.375449914592, 4.426599918534, 4.459850075218, NeH+ + 9 4.493900067978, 4.532925206823, 4.572875154044, 4.605799712193, NeH+ + A 4.641275123000, 4.680350246965, 4.720125238993, 4.797824722854, NeH+ + B 4.896775158491, 5.096025097068, 5.291749657432, 5.508599924040, NeH+ + C 5.656174976873, 5.823325080491, 5.929550204523, 5.972574854486, NeH+ + D 6.000000000000, 10*0.0D+00/ NeH+ + DATA K_NeHp/ 070820 + 1 -5.06053020D-05, 5.07850705D-02, 1.25637999D-01, 3.16174868D-01, NeH+ + 2 7.82844568D-01, 1.85853511D+00, 2.89577102D+00, 3.90831314D+00, NeH+ + 3 4.45777157D+00, 4.95100149D+00, 5.75808809D+00, 6.41664373D+00, NeH+ + 4 6.97357243D+00, 7.46453494D+00, 7.90015901D+00, 8.29450303D+00, NeH+ + 5 8.68282830D+00, 8.91744166D+00, 9.13511304D+00, 9.42322959D+00, NeH+ + 6 9.77267145D+00, 9.86222647D+00, 9.93089976D+00, 9.98376257D+00, NeH+ + 7 1.00425978D+01, 1.00990089D+01, 1.01646222D+01, 1.02229008D+01, NeH+ + 8 1.02903001D+01, 1.03684528D+01, 1.04761566D+01, 1.05783511D+01, NeH+ + 9 1.07154004D+01, 1.09105671D+01, 1.11404948D+01, 1.13416407D+01, NeH+ + A 1.15610315D+01, 1.17987923D+01, 1.20320669D+01, 1.24551946D+01, NeH+ + B 1.29301155D+01, 1.37043199D+01, 1.42949332D+01, 1.48248558D+01, NeH+ + C 1.51370666D+01, 1.54594157D+01, 1.56518299D+01, 1.57276214D+01, NeH+ + D 1.57753715D+01, 10*0.0D+00/ NeH+ + DATA TK_MgHp/ 070820 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, MgH+ + 2 1.051799875930, 1.132900180096, 1.229725007541, 1.338925130840, MgH+ + 3 1.413999931073, 1.490199785835, 1.635975078529, 1.791149998880, MgH+ + 4 1.951099823240, 2.106824916227, 2.274824653015, 2.426000038630, MgH+ + 5 2.576250088214, 2.737150106392, 3.000374937285, 3.284050018068, MgH+ + 6 3.422574685907, 3.563299856186, 3.677599774065, 3.784474928285, MgH+ + 7 3.918399755207, 4.036600193246, 4.117825235671, 4.195549820305, MgH+ + 8 4.237900130979, 4.274449718435, 4.320049718149, 4.359999652610, MgH+ + 9 4.401574960104, 4.442675072401, 4.482500089622, 4.520450392892, MgH+ + A 4.589850112152, 4.668199692478, 4.746100114703, 4.819324807807, MgH+ + B 4.891275124276, 5.063849769633, 5.156350022644, 5.254149931375, MgH+ + C 5.365249824793, 5.468499950496, 5.635125215265, 5.797974751554, MgH+ + D 5.920100069738, 5.968975051605, 6.000000000000, 8*0.0D+00/ MgH+ + DATA K_MgHp/ 070820 + 1 -1.80304295D-05, 5.22096856D-02, 1.29085736D-01, 3.25025854D-01, MgH+ + 2 8.03873360D-01, 1.90159885D+00, 2.99652833D+00, 4.00545701D+00, MgH+ + 3 4.58728442D+00, 5.10167798D+00, 5.91508685D+00, 6.59578240D+00, MgH+ + 4 7.15701490D+00, 7.60802610D+00, 8.02174179D+00, 8.34909123D+00, MgH+ + 5 8.64435647D+00, 8.93345367D+00, 9.34260527D+00, 9.68283264D+00, MgH+ + 6 9.81162268D+00, 9.91751187D+00, 9.98346109D+00, 1.00295788D+01, MgH+ + 7 1.00745975D+01, 1.01134465D+01, 1.01436133D+01, 1.01803009D+01, MgH+ + 8 1.02091145D+01, 1.02443246D+01, 1.03101405D+01, 1.03962263D+01, MgH+ + 9 1.05209070D+01, 1.06811367D+01, 1.08674862D+01, 1.10662511D+01, MgH+ + A 1.14569382D+01, 1.18997268D+01, 1.23130078D+01, 1.26676491D+01, MgH+ + B 1.29836644D+01, 1.36279452D+01, 1.39206788D+01, 1.42003960D+01, MgH+ + C 1.44893133D+01, 1.47365148D+01, 1.51026666D+01, 1.54306908D+01, MgH+ + D 1.56617328D+01, 1.57512202D+01, 1.58072389D+01, 8*0.0D+00/ MgH+ + DATA TK_AlHp/ 070820 + 1 1.000000000000, 1.007525191828, 1.019174961821, 1.048975153318, AlH+ + 2 1.125600019488, 1.216900191976, 1.320525172999, 1.461750078970, AlH+ + 3 1.597074826767, 1.741399813394, 1.894224961332, 2.059500322306, AlH+ + 4 2.236099896954, 2.396400215533, 2.557999999175, 2.728774752808, AlH+ + 5 2.967949826725, 3.358649884004, 3.477499966247, 3.595925110950, AlH+ + 6 3.711349817797, 3.852974873306, 3.960474962495, 4.059275251386, AlH+ + 7 4.136050057471, 4.217099797790, 4.276724995018, 4.336649766979, AlH+ + 8 4.371675236359, 4.407125197535, 4.449524880416, 4.487175131411, AlH+ + 9 4.539375083205, 4.585199985237, 4.650399709400, 4.716724856256, AlH+ + A 4.796199879052, 4.875799867429, 5.052499759462, 5.147050123621, AlH+ + B 5.253824859800, 5.359399746458, 5.470200218530, 5.679800269184, AlH+ + C 5.855024529327, 5.944299809410, 6.000000000000, 12*0.0D+00/ AlH+ + DATA K_AlHp/ 070820 + 1 2.20071054D-05, 1.12306708D-01, 2.82708683D-01, 7.00356241D-01, AlH+ + 2 1.66424030D+00, 2.63495523D+00, 3.54659748D+00, 4.53719311D+00, AlH+ + 3 5.28257345D+00, 5.91841384D+00, 6.46311466D+00, 6.94763465D+00, AlH+ + 4 7.38301810D+00, 7.72801735D+00, 8.04211527D+00, 8.34458000D+00, AlH+ + 5 8.71354790D+00, 9.15341016D+00, 9.24619792D+00, 9.31975210D+00, AlH+ + 6 9.37662867D+00, 9.43944812D+00, 9.49432322D+00, 9.56061986D+00, AlH+ + 7 9.62998326D+00, 9.73030973D+00, 9.83412922D+00, 9.98334093D+00, AlH+ + 8 1.01007519D+01, 1.02472621D+01, 1.04605328D+01, 1.06812148D+01, AlH+ + 9 1.10221625D+01, 1.13385963D+01, 1.17890184D+01, 1.22245166D+01, AlH+ + A 1.26996170D+01, 1.31205317D+01, 1.38817741D+01, 1.42115444D+01, AlH+ + B 1.45360908D+01, 1.48185712D+01, 1.50839984D+01, 1.55255387D+01, AlH+ + C 1.58546141D+01, 1.60129486D+01, 1.61093026D+01, 12*0.0D+00/ AlH+ + DATA TK_SiHp/ 070820 + 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019624968752, SiH+ + 2 1.050175146983, 1.128500079260, 1.217625189229, 1.328949906651, SiH+ + 3 1.455299929420, 1.586450073053, 1.732925091882, 1.910574851709, SiH+ + 4 2.032375240408, 2.156850148801, 2.282500268994, 2.407125183685, SiH+ + 5 2.711274834774, 2.888199969546, 3.009875196495, 3.141575073684, SiH+ + 6 3.408175159181, 3.579974929742, 3.754775062953, 3.824974800156, SiH+ + 7 3.899499700899, 4.008549923519, 4.115849952338, 4.202325305576, SiH+ + 8 4.245224956339, 4.286125081379, 4.331450243876, 4.378399779200, SiH+ + 9 4.423649896554, 4.468099872662, 4.546374865916, 4.622850362096, SiH+ + A 4.704275048424, 4.785024850341, 4.868875087366, 4.954375039390, SiH+ + B 5.107425057750, 5.305400243001, 5.496925284559, 5.645375387468, SiH+ + C 5.820424791915, 5.929050099088, 5.972349864170, 6.000000000000, SiH+ + D 11*0.0D+00/ SiH+ + DATA K_SiHp/ 070820 + 1 -1.93932901D-05, 5.16214326D-02, 1.26608007D-01, 3.18706892D-01, SiH+ + 2 7.89508649D-01, 1.86873993D+00, 2.90464914D+00, 3.96675924D+00, SiH+ + 3 4.92932407D+00, 5.72260365D+00, 6.42701754D+00, 7.10368952D+00, SiH+ + 4 7.49538595D+00, 7.86078103D+00, 8.20754043D+00, 8.53374917D+00, SiH+ + 5 9.24903756D+00, 9.60689348D+00, 9.82529309D+00, 1.00343990D+01, SiH+ + 6 1.03716445D+01, 1.05325983D+01, 1.06495290D+01, 1.06802329D+01, SiH+ + 7 1.07021222D+01, 1.07205027D+01, 1.07402767D+01, 1.07771453D+01, SiH+ + 8 1.08105803D+01, 1.08579420D+01, 1.09355801D+01, 1.10531741D+01, SiH+ + 9 1.12091405D+01, 1.14039873D+01, 1.18286109D+01, 1.22994814D+01, SiH+ + A 1.28097930D+01, 1.32920273D+01, 1.37516435D+01, 1.41730534D+01, SiH+ + B 1.48170913D+01, 1.54825753D+01, 1.60002606D+01, 1.63438502D+01, SiH+ + C 1.67050507D+01, 1.69119965D+01, 1.69916457D+01, 1.70417701D+01, SiH+ + D 11*0.0D+00/ SiH+ + DATA TK_PHp/ 070820 + 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021299997557, PH+ + 2 1.054424803823, 1.138674842184, 1.245299885706, 1.372099943697, PH+ + 3 1.532299838159, 1.714675160465, 1.815175067060, 1.916224984521, PH+ + 4 2.013575032943, 2.124225125953, 2.240649922665, 2.350325333184, PH+ + 5 2.566149829396, 2.741700140571, 2.893425129185, 3.019075255999, PH+ + 6 3.143300090372, 3.277075060901, 3.406925156855, 3.527600143980, PH+ + 7 3.673749911717, 3.790299926925, 3.970875121401, 4.069524786536, PH+ + 8 4.121450181796, 4.172299689482, 4.216649878360, 4.256674848700, PH+ + 9 4.341624883090, 4.377249626325, 4.414275088265, 4.455274984550, PH+ + A 4.491575104697, 4.566449888865, 4.640250295768, 4.717574734399, PH+ + B 4.796024909429, 4.877699619073, 4.960150021798, 5.116100002721, PH+ + C 5.209950065233, 5.322650209648, 5.428825033636, 5.536100073658, PH+ + D 5.679800269184, 5.817800078706, 5.928224925120, 5.972174894183, PH+ + E 6.000000000000, 6*0.0D+00/ PH+ + DATA K_PHp/ 070820 + 1 -2.21189332D-05, 4.67322218D-02, 1.17696823D-01, 2.96522619D-01, PH+ + 2 7.34052087D-01, 1.72912009D+00, 2.78083762D+00, 3.78966933D+00, PH+ + 3 4.78125593D+00, 5.64645801D+00, 6.04739729D+00, 6.41769103D+00, PH+ + 4 6.75303536D+00, 7.11502142D+00, 7.47760105D+00, 7.80339956D+00, PH+ + 5 8.39718674D+00, 8.82866333D+00, 9.16183510D+00, 9.40828567D+00, PH+ + 6 9.62469373D+00, 9.82807395D+00, 9.99911652D+00, 1.01392512D+01, PH+ + 7 1.02908236D+01, 1.03992671D+01, 1.05365025D+01, 1.05897233D+01, PH+ + 8 1.06124758D+01, 1.06337652D+01, 1.06546316D+01, 1.06790185D+01, PH+ + 9 1.07712017D+01, 1.08369139D+01, 1.09277368D+01, 1.10567143D+01, PH+ + A 1.11944835D+01, 1.15337673D+01, 1.19112918D+01, 1.23178512D+01, PH+ + B 1.27155206D+01, 1.30980571D+01, 1.34462826D+01, 1.40069740D+01, PH+ + C 1.42929596D+01, 1.45972034D+01, 1.48534250D+01, 1.50895007D+01, PH+ + D 1.53791269D+01, 1.56365642D+01, 1.58320600D+01, 1.59078392D+01, PH+ + E 1.59553023D+01, 6*0.0D+00/ PH+ + DATA TK_SHp/ 070820 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, SH+ + 2 1.050575080262, 1.129625111101, 1.224274879007, 1.331574966279, SH+ + 3 1.403175158371, 1.475549906148, 1.611850173484, 1.757125164364, SH+ + 4 1.913599940175, 2.085649936274, 2.266875038366, 2.443649906129, SH+ + 5 2.624775036688, 2.736349931885, 2.839800123905, 3.096749978389, SH+ + 6 3.219300106777, 3.363500014732, 3.464425024888, 3.560100388733, SH+ + 7 3.736224909818, 3.859074817535, 3.991275052179, 4.051449940310, SH+ + 8 4.113425046194, 4.174250032965, 4.235124684129, 4.288000285910, SH+ + 9 4.365574886165, 4.420175032195, 4.476775083079, 4.560950260910, SH+ + A 4.651724999694, 4.724950380037, 4.804900290853, 4.879875107863, SH+ + B 4.955800111549, 5.039375076104, 5.118600117926, 5.316374864547, SH+ + C 5.428900049601, 5.539450045976, 5.720250245335, 5.858074976787, SH+ + D 5.946249960115, 6.000000000000, 9*0.0D+00/ SH+ + DATA K_SHp/ 070820 + 1 -4.78509162D-05, 5.26765180D-02, 1.29451672D-01, 3.25599777D-01, SH+ + 2 8.05619462D-01, 1.90656224D+00, 3.01101436D+00, 4.03641897D+00, SH+ + 3 4.61237929D+00, 5.12211721D+00, 5.92230039D+00, 6.59947119D+00, SH+ + 4 7.18382449D+00, 7.70545865D+00, 8.16212928D+00, 8.54644653D+00, SH+ + 5 8.89856095D+00, 9.10015331D+00, 9.27784858D+00, 9.67562916D+00, SH+ + 6 9.83944421D+00, 1.00095249D+01, 1.01151830D+01, 1.02074376D+01, SH+ + 7 1.03698574D+01, 1.04899733D+01, 1.06311695D+01, 1.06982761D+01, SH+ + 8 1.07684729D+01, 1.08393120D+01, 1.09161789D+01, 1.09951723D+01, SH+ + 9 1.11552786D+01, 1.13171695D+01, 1.15349581D+01, 1.19397564D+01, SH+ + A 1.24449161D+01, 1.28698832D+01, 1.33212269D+01, 1.37150404D+01, SH+ + B 1.40773361D+01, 1.44330696D+01, 1.47321333D+01, 1.53495609D+01, SH+ + C 1.56400443D+01, 1.58956331D+01, 1.62687943D+01, 1.65275395D+01, SH+ + D 1.66849281D+01, 1.67784230D+01, 9*0.0D+00/ SH+ + DATA TK_HClp/ 070820 + 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019899972987, HCl+ + 2 1.050825038562, 1.130350128435, 1.224624889526, 1.333600013446, HCl+ + 3 1.476574929038, 1.614049940653, 1.759825234604, 1.909374818456, HCl+ + 4 2.065749752718, 2.252599614726, 2.429075100239, 2.603774746214, HCl+ + 5 2.728399812396, 2.845025250972, 3.094075077330, 3.300475109529, HCl+ + 6 3.483649890661, 3.647550008122, 3.824449888976, 3.951375106381, HCl+ + 7 4.054275149053, 4.153125038347, 4.238050106830, 4.316674939106, HCl+ + 8 4.371225138501, 4.425125160972, 4.474575280489, 4.541624685223, HCl+ + 9 4.593374926570, 4.640175308409, 4.750149977688, 4.810725295328, HCl+ + A 4.874975009785, 4.948075137088, 5.022175083991, 5.159674889215, HCl+ + B 5.332125365639, 5.504675043398, 5.655849906673, 5.832775403548, HCl+ + C 5.933225042271, 5.973975153939, 6.000000000000, 12*0.0D+00/ HCl+ + DATA K_HClp/ 070820 + 1 -6.26362057D-05, 4.97640397D-02, 1.22751094D-01, 3.09579182D-01, HCl+ + 2 7.67466392D-01, 1.82621548D+00, 2.88934590D+00, 3.90500371D+00, HCl+ + 3 4.96512490D+00, 5.76385127D+00, 6.43816134D+00, 6.99624257D+00, HCl+ + 4 7.47679676D+00, 7.95660376D+00, 8.35025069D+00, 8.71021376D+00, HCl+ + 5 8.95790015D+00, 9.18372940D+00, 9.63151121D+00, 9.94422701D+00, HCl+ + 6 1.01686119D+01, 1.03296271D+01, 1.04614987D+01, 1.05247841D+01, HCl+ + 7 1.05607144D+01, 1.05941536D+01, 1.06374809D+01, 1.07140656D+01, HCl+ + 8 1.08072716D+01, 1.09449205D+01, 1.11145463D+01, 1.14052513D+01, HCl+ + 9 1.16696904D+01, 1.19324873D+01, 1.25981851D+01, 1.29662151D+01, HCl+ + A 1.33401043D+01, 1.37359643D+01, 1.41019232D+01, 1.46914917D+01, HCl+ + B 1.52948497D+01, 1.57876768D+01, 1.61558473D+01, 1.65349343D+01, HCl+ + C 1.67322846D+01, 1.68094707D+01, 1.68580031D+01, 12*0.0D+00/ HCl+ + DATA TK_ZnHp/ 070820 + 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019699969907, ZnH+ + 2 1.050325121963, 1.129050094827, 1.222599828664, 1.329349917419, ZnH+ + 3 1.401950133380, 1.475374902240, 1.615224795334, 1.762399837339, ZnH+ + 4 1.920400085252, 2.091874840772, 2.271675170797, 2.433450079408, ZnH+ + 5 2.601550113686, 2.781375023398, 3.036375132112, 3.275799792763, ZnH+ + 6 3.414500056002, 3.660649992014, 3.765975169452, 3.876024818599, ZnH+ + 7 4.100250353717, 4.174150011352, 4.213449830833, 4.251199803071, ZnH+ + 8 4.356299817883, 4.402800112430, 4.448125114126, 4.494300000242, ZnH+ + 9 4.551050021989, 4.606174796047, 4.646250234604, 4.687674982974, ZnH+ + A 4.770575348568, 4.842849809706, 4.914075116060, 5.079624984262, ZnH+ + B 5.172974766946, 5.273099930460, 5.391550079900, 5.498850199039, ZnH+ + C 5.648674828634, 5.817750087188, 5.927449780494, 5.971749967073, ZnH+ + D 6.000000000000, 10*0.0D+00/ ZnH+ + DATA K_ZnHp/ 070820 + 1 -4.76894220D-05, 5.15643176D-02, 1.26916882D-01, 3.19695571D-01, ZnH+ + 2 7.91294364D-01, 1.87476046D+00, 2.95581888D+00, 3.96844668D+00, ZnH+ + 3 4.54819156D+00, 5.06077119D+00, 5.87193140D+00, 6.54757762D+00, ZnH+ + 4 7.12838391D+00, 7.64104651D+00, 8.08941290D+00, 8.44012918D+00, ZnH+ + 5 8.76817319D+00, 9.08700452D+00, 9.47842339D+00, 9.76849353D+00, ZnH+ + 6 9.90039714D+00, 1.00610248D+01, 1.00958657D+01, 1.01170073D+01, ZnH+ + 7 1.01774998D+01, 1.02220780D+01, 1.02560560D+01, 1.02989884D+01, ZnH+ + 8 1.05105184D+01, 1.06691924D+01, 1.08697900D+01, 1.11161775D+01, ZnH+ + 9 1.14600094D+01, 1.18147420D+01, 1.20740507D+01, 1.23369666D+01, ZnH+ + A 1.28342707D+01, 1.32290322D+01, 1.35816329D+01, 1.42766049D+01, ZnH+ + B 1.46050550D+01, 1.49176403D+01, 1.52451335D+01, 1.55107777D+01, ZnH+ + C 1.58445398D+01, 1.61834908D+01, 1.63880549D+01, 1.64680073D+01, ZnH+ + D 1.65183002D+01, 10*0.0D+00/ ZnH+ + DATA TK_HBrp/ 070820 + 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020099976299, HBr+ + 2 1.051374946821, 1.131750155313, 1.226599927496, 1.336100066124, HBr+ + 3 1.480625032643, 1.620024890506, 1.766574905840, 1.922525136043, HBr+ + 4 2.092799804557, 2.271075272040, 2.447425202139, 2.624800032527, HBr+ + 5 2.775724770896, 2.981774919295, 3.152850102995, 3.305650196346, HBr+ + 6 3.507224751204, 3.650799797036, 3.786975276873, 3.867100231622, HBr+ + 7 3.948500055113, 4.052899847257, 4.146700166982, 4.226100192454, HBr+ + 8 4.301724914099, 4.350800245300, 4.399624673387, 4.450774968491, HBr+ + 9 4.499175146854, 4.566474894031, 4.658700067817, 4.750824867086, HBr+ + A 4.841174968634, 4.919825034868, 4.998400263247, 5.146350238872, HBr+ + B 5.325599939802, 5.499125156446, 5.648274895671, 5.825024815040, HBr+ + C 5.930275254664, 5.972849913307, 6.000000000000, 12*0.0D+00/ HBr+ + DATA K_HBrp/ 070820 + 1 -4.15139705D-05, 5.00763842D-02, 1.23682826D-01, 3.11947316D-01, HBr+ + 2 7.73336101D-01, 1.83663596D+00, 2.89523569D+00, 3.90153401D+00, HBr+ + 3 4.95414355D+00, 5.74688555D+00, 6.40956887D+00, 6.97698007D+00, HBr+ + 4 7.48303571D+00, 7.92629283D+00, 8.30633497D+00, 8.64935327D+00, HBr+ + 5 8.91902274D+00, 9.25844414D+00, 9.51453603D+00, 9.72373067D+00, HBr+ + 6 9.96975481D+00, 1.01211271D+01, 1.02410623D+01, 1.02974580D+01, HBr+ + 7 1.03430032D+01, 1.03885201D+01, 1.04275123D+01, 1.04721301D+01, HBr+ + 8 1.05445657D+01, 1.06220795D+01, 1.07343139D+01, 1.08953159D+01, HBr+ + 9 1.10871538D+01, 1.14052598D+01, 1.19023793D+01, 1.24230613D+01, HBr+ + A 1.29178349D+01, 1.33181282D+01, 1.36839957D+01, 1.42823815D+01, HBr+ + B 1.48745455D+01, 1.53460647D+01, 1.56953773D+01, 1.60631260D+01, HBr+ + C 1.62649880D+01, 1.63438272D+01, 1.63933642D+01, 12*0.0D+00/ HBr+ + DATA TK_CdHp/ 070820 + 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019699969907, CdH+ + 2 1.050350117793, 1.129150097657, 1.223024841437, 1.329399918765, CdH+ + 3 1.402025134875, 1.475649908381, 1.616324817671, 1.765874889605, CdH+ + 4 1.923150147427, 2.091149956151, 2.269900432729, 2.431175093239, CdH+ + 5 2.589800115690, 2.763900111933, 2.999025165823, 3.269800417427, CdH+ + 6 3.412650349321, 3.549300047424, 3.657850191510, 3.767224961683, CdH+ + 7 3.879675048325, 4.006949784358, 4.097974950386, 4.173699914093, CdH+ + 8 4.213249786582, 4.251349775947, 4.353174865434, 4.398174915894, CdH+ + 9 4.442225043168, 4.487525196871, 4.543749811773, 4.596150065159, CdH+ + A 4.634925205276, 4.675000206902, 4.754550023767, 4.825499896710, CdH+ + B 4.895300417337, 5.063274862696, 5.160224882397, 5.270250406669, CdH+ + C 5.385875084066, 5.502349608062, 5.649749648471, 5.812949922767, CdH+ + D 5.925750061150, 5.971100078552, 6.000000000000, 8*0.0D+00/ CdH+ + DATA K_CdHp/ 070820 + 1 2.64758858D-05, 5.10104738D-02, 1.25448221D-01, 3.15897732D-01, CdH+ + 2 7.82237637D-01, 1.85405654D+00, 2.92632912D+00, 3.92429973D+00, CdH+ + 3 4.49833733D+00, 5.00717605D+00, 5.81478128D+00, 6.49335874D+00, CdH+ + 4 7.06490960D+00, 7.56352115D+00, 8.00764173D+00, 8.35648864D+00, CdH+ + 5 8.66613387D+00, 8.97519791D+00, 9.33793812D+00, 9.66486739D+00, CdH+ + 6 9.79686479D+00, 9.89498048D+00, 9.94997846D+00, 9.98418038D+00, CdH+ + 7 1.00039585D+01, 1.00259087D+01, 1.00548926D+01, 1.00968999D+01, CdH+ + 8 1.01296575D+01, 1.01722120D+01, 1.03785711D+01, 1.05349117D+01, CdH+ + 9 1.07344975D+01, 1.09831815D+01, 1.13345697D+01, 1.16815052D+01, CdH+ + A 1.19386624D+01, 1.21984468D+01, 1.26834423D+01, 1.30748298D+01, CdH+ + B 1.34217391D+01, 1.41219634D+01, 1.44566487D+01, 1.47900921D+01, CdH+ + C 1.50991971D+01, 1.53779201D+01, 1.56958042D+01, 1.60152476D+01, CdH+ + D 1.62217491D+01, 1.63022249D+01, 1.63528524D+01, 8*0.0D+00/ CdH+ + DATA TK_HgHp/ 070820 + 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019399965286, HgH+ + 2 1.049575166697, 1.127125044746, 1.219199931165, 1.324499903914, HgH+ + 3 1.395149973787, 1.467050191295, 1.603449980545, 1.747499950897, HgH+ + 4 1.902150125014, 2.068075023941, 2.243900064837, 2.411600191499, HgH+ + 5 2.581925323829, 2.696725066491, 2.799850171850, 3.068574937063, HgH+ + 6 3.407550271985, 3.525424701948, 3.672474638707, 3.763399989870, HgH+ + 7 3.863824978740, 3.971250057355, 4.081650277522, 4.158500100080, HgH+ + 8 4.237100109273, 4.348850134182, 4.396725162830, 4.443649909472, HgH+ + 9 4.490849947660, 4.548574902405, 4.605724695422, 4.646625171889, HgH+ + A 4.689149735011, 4.775399690602, 4.848875133517, 4.922199700610, HgH+ + B 5.086124841991, 5.270075436415, 5.386399993708, 5.497025306051, HgH+ + C 5.648599841203, 5.819674760642, 5.928124904033, 5.971999924197, HgH+ + D 6.000000000000, 10*0.0D+00/ HgH+ + DATA K_HgHp/ 070820 + 1 1.71650399D-05, 5.08915606D-02, 1.24554354D-01, 3.12994227D-01, HgH+ + 2 7.75271360D-01, 1.83902535D+00, 2.90256830D+00, 3.90395023D+00, HgH+ + 3 4.47132953D+00, 4.97763783D+00, 5.77863319D+00, 6.45088066D+00, HgH+ + 4 7.03024688D+00, 7.53692973D+00, 7.98498452D+00, 8.35463765D+00, HgH+ + 5 8.69086496D+00, 8.90070132D+00, 9.07865611D+00, 9.48852830D+00, HgH+ + 6 9.87332716D+00, 9.97126587D+00, 1.00650755D+01, 1.01053363D+01, HgH+ + 7 1.01355231D+01, 1.01612372D+01, 1.02006832D+01, 1.02501644D+01, HgH+ + 8 1.03357795D+01, 1.05757792D+01, 1.07465618D+01, 1.09611274D+01, HgH+ + 9 1.12194901D+01, 1.15767782D+01, 1.19526910D+01, 1.22239292D+01, HgH+ + A 1.25014015D+01, 1.30355409D+01, 1.34516624D+01, 1.38290501D+01, HgH+ + B 1.45470305D+01, 1.51867736D+01, 1.55246868D+01, 1.58105540D+01, HgH+ + C 1.61598232D+01, 1.65114709D+01, 1.67176302D+01, 1.67981693D+01, HgH+ + D 1.68488180D+01, 10*0.0D+00/ HgH+ + DATA TK_CHm/ 070820 + 1 1.000000000000, 1.003375065592, 1.008550200776, 1.021825006858, CH- + 2 1.055799842731, 1.143074936755, 1.248149954484, 1.365124785692, CH- + 3 1.444150157943, 1.523775070026, 1.598399855427, 1.678224783930, CH- + 4 1.842300193841, 2.009450113790, 2.160274917637, 2.319674761953, CH- + 5 2.483549895004, 2.650199658706, 2.756324887957, 2.863949944739, CH- + 6 3.150574732362, 3.258274857725, 3.361149890685, 3.614749823450, CH- + 7 3.768525141461, 3.864149925082, 3.961674749678, 4.058024989602, CH- + 8 4.133674955969, 4.212374641702, 4.270625349723, 4.325349878536, CH- + 9 4.363325042589, 4.401274893545, 4.443949859341, 4.480549673380, CH- + A 4.570899877677, 4.640125316837, 4.710349992048, 4.796799774901, CH- + B 4.885025214138, 5.056050129414, 5.257524711850, 5.373425274002, CH- + C 5.491275042500, 5.610924859666, 5.738075104137, 5.906049958885, CH- + D 6.000000000000, 10*0.0D+00/ CH- + DATA K_CHm/ 070820 + 1 4.09946838D-05, 5.63569027D-02, 1.41943139D-01, 3.57354411D-01, CH- + 2 8.82546068D-01, 2.07494809D+00, 3.25617312D+00, 4.31232751D+00, CH- + 3 4.90396146D+00, 5.42011669D+00, 5.84309994D+00, 6.24126755D+00, CH- + 4 6.92127878D+00, 7.47374228D+00, 7.88841920D+00, 8.26677257D+00, CH- + 5 8.61105379D+00, 8.92907501D+00, 9.11918112D+00, 9.30352962D+00, CH- + 6 9.74636427D+00, 9.88916009D+00, 1.00115532D+01, 1.02662905D+01, CH- + 7 1.04018406D+01, 1.04789567D+01, 1.05519038D+01, 1.06220305D+01, CH- + 8 1.06798370D+01, 1.07488069D+01, 1.08135182D+01, 1.08953438D+01, CH- + 9 1.09702642D+01, 1.10635548D+01, 1.11913417D+01, 1.13180169D+01, CH- + A 1.16713205D+01, 1.19510828D+01, 1.22229108D+01, 1.25302512D+01, CH- + B 1.28101405D+01, 1.32656357D+01, 1.36932608D+01, 1.39052993D+01, CH- + C 1.41055961D+01, 1.42989725D+01, 1.44978547D+01, 1.47549079D+01, CH- + D 1.48971602D+01, 10*0.0D+00/ CH- + DATA TK_OHm/ 070820 + 1 1.000000000000, 1.003600071372, 1.009250206887, 1.023675058832, OH- + 2 1.060474963231, 1.155550110386, 1.266849927409, 1.394449961029, OH- + 3 1.481425056023, 1.570500180641, 1.658074788311, 1.752000051346, OH- + 4 1.840025148866, 1.935174954292, 2.028325018801, 2.123150304647, OH- + 5 2.265275300883, 2.405499829365, 2.579724972697, 2.753974901631, OH- + 6 2.882449705724, 2.999500085037, 3.258574920804, 3.380525022018, OH- + 7 3.491400071414, 3.683800165652, 3.834625107800, 3.943999867877, OH- + 8 4.040449891647, 4.136824923679, 4.222924929966, 4.308850163898, OH- + 9 4.342174797783, 4.378624827429, 4.415599869511, 4.450674946895, OH- + A 4.519425347456, 4.581550251780, 4.649474706560, 4.716599878528, OH- + B 4.792499538307, 4.870800075345, 5.023449873879, 5.130799984941, OH- + C 5.246225141622, 5.366375058873, 5.483749865661, 5.653674943662, OH- + D 5.810500346723, 5.929350162349, 6.000000000000, 8*0.0D+00/ OH- + DATA K_OHm/ 070820 + 1 8.64210911D-05, 6.47502944D-02, 1.65279810D-01, 4.16764648D-01, OH- + 2 1.02595680D+00, 2.40490873D+00, 3.71661719D+00, 4.90380889D+00, OH- + 3 5.56184290D+00, 6.13596960D+00, 6.62067875D+00, 7.06996605D+00, OH- + 4 7.43805032D+00, 7.79040261D+00, 8.09914999D+00, 8.38428775D+00, OH- + 5 8.76849128D+00, 9.10786443D+00, 9.48750623D+00, 9.83190007D+00, OH- + 6 1.00683842D+01, 1.02724951D+01, 1.06797484D+01, 1.08446485D+01, OH- + 7 1.09773801D+01, 1.11666345D+01, 1.12713868D+01, 1.13132475D+01, OH- + 8 1.13235372D+01, 1.13165798D+01, 1.13106212D+01, 1.13316101D+01, OH- + 9 1.13559356D+01, 1.13976879D+01, 1.14582918D+01, 1.15326705D+01, OH- + A 1.17164508D+01, 1.19061685D+01, 1.21168881D+01, 1.23151866D+01, OH- + B 1.25203548D+01, 1.27091004D+01, 1.30169874D+01, 1.31963895D+01, OH- + C 1.33667014D+01, 1.35294549D+01, 1.36820701D+01, 1.39017104D+01, OH- + D 1.41084887D+01, 1.42689698D+01, 1.43659153D+01, 8*0.0D+00/ OH- + DATA TK_SiHm/ 070820 + 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021775005972, SiH- + 2 1.055624837138, 1.142649926103, 1.247674937454, 1.365574794308, SiH- + 3 1.445550193506, 1.525600112620, 1.678074779395, 1.842750159030, SiH- + 4 2.010325174034, 2.133824983501, 2.263149936209, 2.393225080041, SiH- + 5 2.541499711022, 2.664949970742, 2.785249900548, 3.014100139850, SiH- + 6 3.170649969216, 3.306025131588, 3.438449846739, 3.559525307054, SiH- + 7 3.647749976582, 3.724600295832, 3.855549669794, 3.955800105152, SiH- + 8 4.056974969644, 4.134025030663, 4.213224781050, 4.270925301992, SiH- + 9 4.324699852805, 4.362900114764, 4.400999832532, 4.443549926183, SiH- + A 4.480074571988, 4.569599753629, 4.637674851007, 4.706925329481, SiH- + B 4.791249754741, 4.876624725092, 5.047049730273, 5.146250255337, SiH- + C 5.250424919457, 5.371150128811, 5.478074865425, 5.672024733643, SiH- + D 5.892925016559, 6.000000000000, 9*0.0D+00/ SiH- + DATA K_SiHm/ 070820 + 1 -4.56267032D-05, 5.38691936D-02, 1.36407647D-01, 3.43701647D-01, SiH- + 2 8.47980789D-01, 1.99379552D+00, 3.13362098D+00, 4.16368355D+00, SiH- + 3 4.74359925D+00, 5.24652260D+00, 6.03515003D+00, 6.70214138D+00, SiH- + 4 7.24498575D+00, 7.58336814D+00, 7.89715674D+00, 8.18152474D+00, SiH- + 5 8.47753075D+00, 8.70644500D+00, 8.91607228D+00, 9.27396538D+00, SiH- + 6 9.48121937D+00, 9.63542539D+00, 9.77170742D+00, 9.89311383D+00, SiH- + 7 9.98179232D+00, 1.00576265D+01, 1.01777093D+01, 1.02601160D+01, SiH- + 8 1.03390269D+01, 1.04008288D+01, 1.04724821D+01, 1.05377372D+01, SiH- + 9 1.06185402D+01, 1.06937508D+01, 1.07870900D+01, 1.09138740D+01, SiH- + A 1.10394892D+01, 1.13866601D+01, 1.16589926D+01, 1.19240236D+01, SiH- + B 1.22202320D+01, 1.24882404D+01, 1.29394478D+01, 1.31624247D+01, SiH- + C 1.33745045D+01, 1.36001668D+01, 1.37875978D+01, 1.41090428D+01, SiH- + D 1.44588116D+01, 1.46248862D+01, 9*0.0D+00/ SiH- + DATA TK_HSm/ 070820 + 1 1.000000000000, 1.003350064949, 1.008500200339, 1.021725005086, HS- + 2 1.055549834740, 1.142349919610, 1.247649936558, 1.365549793829, HS- + 3 1.445475191637, 1.525175102625, 1.675600092890, 1.839675138836, HS- + 4 2.010175199691, 2.162725353401, 2.325274875819, 2.464575055851, HS- + 5 2.612425184659, 2.739799807058, 2.855999753650, 3.128574810489, HS- + 6 3.281600084419, 3.448325078256, 3.572400207129, 3.763099925812, HS- + 7 3.829000091176, 3.901374908766, 4.003299740565, 4.107099978755, HS- + 8 4.192150028993, 4.236700023168, 4.275249678216, 4.361049875245, HS- + 9 4.402125082128, 4.442875038980, 4.522649991633, 4.593324916262, HS- + A 4.673199814216, 4.751899690941, 4.829999945548, 4.908725052710, HS- + B 5.096425028882, 5.285725001887, 5.511549948211, 5.821950101956, HS- + C 5.929150120175, 6.000000000000, 13*0.0D+00/ HS- + DATA K_HSm/ 070820 + 1 -2.73814678D-05, 5.84219358D-02, 1.47465745D-01, 3.71733845D-01, HS- + 2 9.17704637D-01, 2.15452660D+00, 3.38809163D+00, 4.49606688D+00, HS- + 3 5.11751702D+00, 5.65313036D+00, 6.48325990D+00, 7.18871774D+00, HS- + 4 7.76947284D+00, 8.19984458D+00, 8.59810434D+00, 8.90800985D+00, HS- + 5 9.21631358D+00, 9.46857979D+00, 9.68805727D+00, 1.01508131D+01, HS- + 6 1.03688413D+01, 1.05678570D+01, 1.06899106D+01, 1.08317783D+01, HS- + 7 1.08660221D+01, 1.08942719D+01, 1.09204774D+01, 1.09412473D+01, HS- + 8 1.09665700D+01, 1.09886970D+01, 1.10167627D+01, 1.11290736D+01, HS- + 9 1.12166714D+01, 1.13277556D+01, 1.16021822D+01, 1.18788343D+01, HS- + A 1.21950594D+01, 1.24919126D+01, 1.27654138D+01, 1.30190572D+01, HS- + B 1.35451009D+01, 1.39897137D+01, 1.44465276D+01, 1.49990484D+01, HS- + C 1.51778350D+01, 1.52937414D+01, 13*0.0D+00/ HS- + DATA TK_CN/ 070820 + 1 1.000000000000, 1.003375065592, 1.008550200776, 1.021875007743, CN + 2 1.055899845927, 1.143149938635, 1.245849897074, 1.368849858007, CN + 3 1.521825020413, 1.686774967158, 1.852624942033, 2.023549852216, CN + 4 2.175700064895, 2.335724911799, 2.488600001503, 2.638975121680, CN + 5 2.820574818290, 3.054100111429, 3.412175302473, 3.516850028930, CN + 6 3.629700056093, 3.785825021348, 3.908650073603, 4.018975255073, CN + 7 4.091049980763, 4.164475049958, 4.238275070606, 4.286100076093, CN + 8 4.334125195789, 4.379900100721, 4.425400115772, 4.468074867296, CN + 9 4.508975014847, 4.581850313862, 4.664650015928, 4.748500250212, CN + A 4.821324981472, 4.894725408563, 5.056750005252, 5.166799660560, CN + B 5.288175270876, 5.399349726143, 5.513975127665, 5.704749971308, CN + C 5.855924727616, 5.945174730311, 6.000000000000, 12*0.0D+00/ CN + DATA K_CN/ 070820 + 1 -4.35168054D-05, 6.09513054D-02, 1.53690779D-01, 3.88212218D-01, CN + 2 9.60261826D-01, 2.26807906D+00, 3.55886330D+00, 4.82212134D+00, CN + 3 6.06082554D+00, 7.08712459D+00, 7.88393348D+00, 8.53015682D+00, CN + 4 8.99987466D+00, 9.41852602D+00, 9.76729481D+00, 1.00754552D+01, CN + 5 1.04118250D+01, 1.07879532D+01, 1.12275724D+01, 1.13243052D+01, CN + 6 1.14133561D+01, 1.15183402D+01, 1.15978984D+01, 1.16727664D+01, CN + 7 1.17221783D+01, 1.17737705D+01, 1.18385031D+01, 1.19005001D+01, CN + 8 1.19911136D+01, 1.21120316D+01, 1.22681797D+01, 1.24437960D+01, CN + 9 1.26319212D+01, 1.29917419D+01, 1.34019152D+01, 1.37913082D+01, CN + A 1.41002227D+01, 1.43834197D+01, 1.49198159D+01, 1.52277206D+01, CN + B 1.55277658D+01, 1.57749572D+01, 1.60091189D+01, 1.63659597D+01, CN + C 1.66289576D+01, 1.67786103D+01, 1.68689447D+01, 12*0.0D+00/ CN + DATA TK_CO/ 070820 + 1 1.000000000000, 1.003550070088, 1.009100205577, 1.023250044358, CO + 2 1.059424939712, 1.152300153203, 1.262399835279, 1.391099887759, CO + 3 1.471849829556, 1.553424793174, 1.643324950437, 1.739149921332, CO + 4 1.821450226305, 1.910924864206, 1.995349902342, 2.081675287107, CO + 5 2.234524755494, 2.399574678606, 2.547349694821, 2.695024688502, CO + 6 2.850625275378, 3.068000034933, 3.254775055600, 3.438849779305, CO + 7 3.626249776434, 3.777450158095, 3.904299851009, 4.017149997292, CO + 8 4.101275176415, 4.139400213619, 4.177549789733, 4.214174991246, CO + 9 4.248125337669, 4.323100113172, 4.357625039296, 4.393225081612, CO + A 4.430650197645, 4.464850133114, 4.542349552895, 4.611424972483, CO + B 4.689349701389, 4.762349823286, 4.845450186189, 4.930225283852, CO + C 5.099225207454, 5.295524997221, 5.529124875607, 5.822400193443, CO + D 5.929525199251, 6.000000000000, 9*0.0D+00/ CO + DATA K_CO/ 070820 + 1 -1.38074308D-04, 6.76218783D-02, 1.72601233D-01, 4.35110677D-01, CO + 2 1.07407600D+00, 2.52441013D+00, 3.94646388D+00, 5.28640833D+00, CO + 3 5.98500861D+00, 6.59943003D+00, 7.18700295D+00, 7.72772476D+00, CO + 4 8.13447214D+00, 8.52768787D+00, 8.86054301D+00, 9.16953624D+00, CO + 5 9.65448086D+00, 1.01081854D+01, 1.04666739D+01, 1.07892938D+01, CO + 6 1.10962667D+01, 1.14689322D+01, 1.17344043D+01, 1.19503007D+01, CO + 7 1.21360086D+01, 1.22731910D+01, 1.23852918D+01, 1.24796158D+01, CO + 8 1.25370480D+01, 1.25562014D+01, 1.25704226D+01, 1.25805290D+01, CO + 9 1.25893592D+01, 1.26283911D+01, 1.26674117D+01, 1.27285776D+01, CO + A 1.28185310D+01, 1.29232630D+01, 1.32224737D+01, 1.35268501D+01, CO + B 1.38733311D+01, 1.41813481D+01, 1.45036421D+01, 1.48003569D+01, CO + C 1.53074653D+01, 1.57905349D+01, 1.62711375D+01, 1.67944189D+01, CO + D 1.69729490D+01, 1.70880208D+01, 9*0.0D+00/ CO + DATA TK_CF/ 070820 + 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021349998443, CF + 2 1.054549806722, 1.139674868302, 1.239574824259, 1.358950119179, CF + 3 1.504950123316, 1.662724925522, 1.825974837580, 1.994799890332, CF + 4 2.115574878811, 2.246450186644, 2.356374833867, 2.472349892170, CF + 5 2.621550209726, 2.788775177398, 2.994949903668, 3.230999744816, CF + 6 3.435125386655, 3.556675028204, 3.685950270555, 3.801299968950, CF + 7 3.941875002736, 4.028674956564, 4.118000206347, 4.202150267890, CF + 8 4.285274901674, 4.336649766979, 4.390850211121, 4.442100016587, CF + 9 4.493850076445, 4.549300055093, 4.603149847643, 4.654699783251, CF + A 4.726400146954, 4.803900075374, 4.873250308652, 4.940399660316, CF + B 5.106574874670, 5.282125176081, 5.503874873582, 5.655449820273, CF + C 5.825874990256, 5.930350242459, 5.972874918654, 6.000000000000, CF + D 11*0.0D+00/ CF + DATA K_CF/ 070820 + 1 -3.56314295D-05, 5.69683130D-02, 1.43492115D-01, 3.62373681D-01, CF + 2 8.97167689D-01, 2.12436640D+00, 3.33951490D+00, 4.53523031D+00, CF + 3 5.70133115D+00, 6.68311620D+00, 7.47463147D+00, 8.12133596D+00, CF + 4 8.50741383D+00, 8.87498483D+00, 9.15418217D+00, 9.42691145D+00, CF + 5 9.74987645D+00, 1.00738468D+01, 1.04119048D+01, 1.07163861D+01, CF + 6 1.09203685D+01, 1.10225198D+01, 1.11197317D+01, 1.11972509D+01, CF + 7 1.12762068D+01, 1.13137074D+01, 1.13450201D+01, 1.13799755D+01, CF + 8 1.14483206D+01, 1.15248921D+01, 1.16460510D+01, 1.18056766D+01, CF + 9 1.20148281D+01, 1.22884848D+01, 1.25889778D+01, 1.28907679D+01, CF + A 1.33068144D+01, 1.37295088D+01, 1.40760325D+01, 1.43824984D+01, CF + B 1.50320405D+01, 1.55858172D+01, 1.61524388D+01, 1.64826070D+01, CF + C 1.68173759D+01, 1.70089759D+01, 1.70846717D+01, 1.71323538D+01, CF + D 11*0.0D+00/ CF + DATA TK_SiC/ 070820 + 1 1.000000000000, 1.003425066876, 1.008725202304, 1.022300015272, SiC + 2 1.056999881087, 1.146525019356, 1.245974899658, 1.367299827334, SiC + 3 1.468325061822, 1.571525195335, 1.680424845788, 1.795725086985, SiC + 4 1.971799843426, 2.155399834195, 2.414774994770, 2.719325137006, SiC + 5 3.042274602361, 3.165099931982, 3.288625192882, 3.471824946428, SiC + 6 3.762349823286, 3.851200167212, 3.940974810667, 4.021225269507, SiC + 7 4.099200220537, 4.143200063774, 4.189724631235, 4.240074808850, SiC + 8 4.294399937623, 4.367250259122, 4.455174962801, 4.525174669722, SiC + 9 4.603424800917, 4.687824957757, 4.773624837561, 4.949224941294, SiC + A 5.069749734183, 5.201900231515, 5.334825073299, 5.469550161383, SiC + B 5.680075300316, 5.843474933734, 5.940449676178, 6.000000000000, SiC + C 15*0.0D+00/ SiC + DATA K_SiC/ 070820 + 1 -6.48840532D-05, 5.45598438D-02, 1.38381468D-01, 3.49253900D-01, SiC + 2 8.64323849D-01, 2.04989983D+00, 3.16252162D+00, 4.29074769D+00, SiC + 3 5.08214055D+00, 5.78471888D+00, 6.43521566D+00, 7.04240091D+00, SiC + 4 7.84184041D+00, 8.54571035D+00, 9.35773807D+00, 1.00815056D+01, SiC + 5 1.06179141D+01, 1.07716362D+01, 1.09031207D+01, 1.10606365D+01, SiC + 6 1.12546644D+01, 1.13120280D+01, 1.13757017D+01, 1.14489492D+01, SiC + 7 1.15603586D+01, 1.16545681D+01, 1.17863961D+01, 1.19682972D+01, SiC + 8 1.22067182D+01, 1.25811646D+01, 1.30807252D+01, 1.34821707D+01, SiC + 9 1.39079194D+01, 1.43257311D+01, 1.47036490D+01, 1.53486427D+01, SiC + A 1.57134774D+01, 1.60610784D+01, 1.63700372D+01, 1.66530034D+01, SiC + B 1.70534723D+01, 1.73408375D+01, 1.75047499D+01, 1.76035090D+01, SiC + C 15*0.0D+00/ SiC + DATA TK_CP/ 070820 + 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021249996671, CP + 2 1.054324801503, 1.139074852631, 1.238549999247, 1.358000102668, CP + 3 1.505725135606, 1.666349990798, 1.830274922098, 1.997449944304, CP + 4 2.143075055596, 2.290624844580, 2.440674725327, 2.570574823885, CP + 5 2.818075027792, 3.057599902073, 3.191549901333, 3.324574868249, CP + 6 3.405324811382, 3.487125096160, 3.676874861443, 3.753174721627, CP + 7 3.834025207667, 3.920974929225, 4.007449703389, 4.083350315283, CP + 8 4.157650244123, 4.205199968620, 4.252999681884, 4.299150016072, CP + 9 4.344550177258, 4.388800092113, 4.431725013534, 4.505225070948, CP + A 4.588474825880, 4.672824732407, 4.750549912146, 4.826300068117, CP + B 5.018175061519, 5.214400012461, 5.470125230993, 5.635150210880, CP + C 5.818549951480, 5.927074842403, 5.971649984224, 6.000000000000, CP + D 11*0.0D+00/ CP + DATA K_CP/ 070820 + 1 1.06242097D-04, 5.83385284D-02, 1.46287781D-01, 3.68594446D-01, CP + 2 9.12833664D-01, 2.16074418D+00, 3.39627418D+00, 4.61690331D+00, CP + 3 5.81706239D+00, 6.82839427D+00, 7.62913560D+00, 8.27336421D+00, CP + 4 8.73327211D+00, 9.13038832D+00, 9.48235987D+00, 9.75424084D+00, CP + 5 1.01981575D+01, 1.05375681D+01, 1.06907861D+01, 1.08161350D+01, CP + 6 1.08778238D+01, 1.09293542D+01, 1.10234112D+01, 1.10617584D+01, CP + 7 1.11078141D+01, 1.11637833D+01, 1.12245939D+01, 1.12851854D+01, CP + 8 1.13658725D+01, 1.14423185D+01, 1.15505543D+01, 1.16922487D+01, CP + 9 1.18690858D+01, 1.20731500D+01, 1.22934205D+01, 1.26968714D+01, CP + A 1.31557842D+01, 1.35943645D+01, 1.39655770D+01, 1.42961658D+01, CP + B 1.50115394D+01, 1.56004553D+01, 1.62192336D+01, 1.65591118D+01, CP + C 1.69019357D+01, 1.70927587D+01, 1.71691739D+01, 1.72172624D+01, CP + D 11*0.0D+00/ CP + DATA TK_CS/ 070820 + 1 1.000000000000, 1.003475068161, 1.008875203613, 1.022675024775, CS + 2 1.057974907591, 1.148450062567, 1.255550129392, 1.381850159020, CS + 3 1.533649830426, 1.696400218645, 1.867999847544, 2.048349833266, CS + 4 2.169174891611, 2.302374804257, 2.415124934386, 2.526274885808, CS + 5 2.818249998085, 2.949674864313, 3.096899953532, 3.326000022938, CS + 6 3.525524724083, 3.633549915863, 3.741100010149, 3.835674933211, CS + 7 3.954475016253, 4.028000069244, 4.067750062952, 4.105624676732, CS + 8 4.163400227469, 4.220500173583, 4.281049966493, 4.336824737445, CS + 9 4.388650058914, 4.468975060484, 4.541824648718, 4.612425190225, CS + A 4.685250391948, 4.780199776735, 4.877399591380, 5.071800078827, CS + B 5.286350138398, 5.508399883362, 5.660224898589, 5.829225056323, CS + C 5.931325083797, 6.000000000000, 13*0.0D+00/ CS + DATA K_CS/ 070820 + 1 -6.17515552D-05, 6.45614794D-02, 1.64103566D-01, 4.13746220D-01, CS + 2 1.02258825D+00, 2.40721549D+00, 3.77082917D+00, 5.07462801D+00, CS + 3 6.30626562D+00, 7.32240843D+00, 8.14696887D+00, 8.82321542D+00, CS + 4 9.20111500D+00, 9.57081489D+00, 9.85678882D+00, 1.01202142D+01, CS + 5 1.07278538D+01, 1.09560131D+01, 1.11765294D+01, 1.14541563D+01, CS + 6 1.16495552D+01, 1.17463730D+01, 1.18381897D+01, 1.19071676D+01, CS + 7 1.19437899D+01, 1.19167164D+01, 1.18856587D+01, 1.18491723D+01, CS + 8 1.17929322D+01, 1.17587546D+01, 1.17760609D+01, 1.18617998D+01, CS + 9 1.20053044D+01, 1.23225301D+01, 1.26628273D+01, 1.30022866D+01, CS + A 1.33412080D+01, 1.37511507D+01, 1.41286824D+01, 1.47668275D+01, CS + B 1.53312233D+01, 1.58137280D+01, 1.61058715D+01, 1.64079467D+01, CS + C 1.65821432D+01, 1.66966692D+01, 13*0.0D+00/ CS + DATA TK_CCl/ 070820 + 1 1.000000000000, 1.003225061738, 1.008050196411, 1.020524983828, CCl + 2 1.052474763338, 1.134375218385, 1.229650005349, 1.345149780763, CCl + 3 1.488749991510, 1.646975013541, 1.806199871695, 1.951799836058, CCl + 4 2.066549923229, 2.212449611807, 2.375074995082, 2.480199568422, CCl + 5 2.593474948609, 2.692400095508, 2.784324960419, 3.035374919371, CCl + 6 3.211349808916, 3.409849856866, 3.635425140775, 3.879274961116, CCl + 7 3.967774773557, 4.055200273900, 4.131074946399, 4.170724963090, CCl + 8 4.205074941928, 4.294750013924, 4.335499961056, 4.376599730421, CCl + 9 4.417549565916, 4.456775310793, 4.492075212998, 4.527575142189, CCl + A 4.569274808136, 4.608674890170, 4.686675151563, 4.762224844610, CCl + B 4.837099680865, 5.022000115257, 5.129450004535, 5.237925112167, CCl + C 5.366074996452, 5.480899722071, 5.635200202111, 5.806500058290, CCl + D 5.923174800481, 5.970100250058, 6.000000000000, 8*0.0D+00/ CCl + DATA K_CCl/ 070820 + 1 9.36274801D-05, 5.66954393D-02, 1.40711456D-01, 3.54314082D-01, CCl + 2 8.78472820D-01, 2.08522847D+00, 3.27671777D+00, 4.47298402D+00, CCl + 3 5.66219406D+00, 6.68069499D+00, 7.47610437D+00, 8.05435789D+00, CCl + 4 8.43323115D+00, 8.83800688D+00, 9.21319236D+00, 9.42795805D+00, CCl + 5 9.64523404D+00, 9.82687416D+00, 9.98946587D+00, 1.03928362D+01, CCl + 6 1.06280496D+01, 1.08430835D+01, 1.10368178D+01, 1.12089348D+01, CCl + 7 1.12648017D+01, 1.13197081D+01, 1.13747954D+01, 1.14124447D+01, CCl + 8 1.14549495D+01, 1.16474303D+01, 1.17931962D+01, 1.19834133D+01, CCl + 9 1.22115066D+01, 1.24564872D+01, 1.26900330D+01, 1.29299270D+01, CCl + A 1.32106390D+01, 1.34695060D+01, 1.39524700D+01, 1.43764623D+01, CCl + B 1.47541938D+01, 1.55308234D+01, 1.59007895D+01, 1.62286400D+01, CCl + C 1.65700350D+01, 1.68434490D+01, 1.71750103D+01, 1.75085337D+01, CCl + D 1.77208786D+01, 1.78036760D+01, 1.78557618D+01, 8*0.0D+00/ CCl + DATA TK_CSe/ 070820 + 1 1.000000000000, 1.003450067519, 1.008775202740, 1.022400017044, CSe + 2 1.057249889077, 1.146575020483, 1.252325062462, 1.377100051677, CSe + 3 1.526950144369, 1.689750062792, 1.856725047653, 2.027900092912, CSe + 4 2.167249594614, 2.312774963849, 2.443174987676, 2.570374781077, CSe + 5 2.758699946638, 3.031650093964, 3.276825008325, 3.440574711204, CSe + 6 3.551749908163, 3.662125302706, 3.770175434782, 3.895700341749, CSe + 7 3.972024924992, 4.053024874693, 4.130150102959, 4.203100243097, CSe + 8 4.243675129072, 4.285174880532, 4.326875203363, 4.366475086560, CSe + 9 4.449124947190, 4.520075462108, 4.598400038848, 4.675500119539, CSe + A 4.762099865934, 4.850050373058, 5.027625124676, 5.240774927883, CSe + B 5.372075335287, 5.490374845593, 5.641100161202, 5.805150282206, CSe + C 5.922924747811, 6.000000000000, 13*0.0D+00/ CSe + DATA K_CSe/ 070820 + 1 1.15538043D-04, 6.39652087D-02, 1.61662816D-01, 4.07043279D-01, CSe + 2 1.00583352D+00, 2.36980655D+00, 3.71644898D+00, 5.00809846D+00, CSe + 3 6.23097372D+00, 7.25489580D+00, 8.06533203D+00, 8.71749071D+00, CSe + 4 9.15342477D+00, 9.54324074D+00, 9.84945889D+00, 1.01158634D+01, CSe + 5 1.04582255D+01, 1.08648853D+01, 1.11697718D+01, 1.13493863D+01, CSe + 6 1.14632922D+01, 1.15721227D+01, 1.16733593D+01, 1.17751601D+01, CSe + 7 1.18224597D+01, 1.18600447D+01, 1.18946342D+01, 1.19513749D+01, CSe + 8 1.20063752D+01, 1.20880991D+01, 1.22001525D+01, 1.23344125D+01, CSe + 9 1.26839080D+01, 1.30232533D+01, 1.34002945D+01, 1.37517319D+01, CSe + A 1.41127109D+01, 1.44417698D+01, 1.50067314D+01, 1.55553802D+01, CSe + B 1.58455734D+01, 1.60853633D+01, 1.63691740D+01, 1.66584622D+01, CSe + C 1.68572582D+01, 1.69843553D+01, 13*0.0D+00/ CSe + DATA TK_CBr/ 070820 + 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020824989142, CBr + 2 1.053199775406, 1.136250023053, 1.233150094532, 1.349399902010, CBr + 3 1.491124801635, 1.646225003625, 1.806849891228, 1.969149937819, CBr + 4 2.084150190068, 2.206750299424, 2.313649809125, 2.423574905854, CBr + 5 2.541824657649, 2.713049740833, 2.858674877307, 3.010000223148, CBr + 6 3.184425305633, 3.355024533569, 3.620399985170, 3.846425029901, CBr + 7 3.934525334408, 4.021075294374, 4.094200083336, 4.132099772914, CBr + 8 4.166349740569, 4.263625043762, 4.306325080081, 4.350000370196, CBr + 9 4.391900030046, 4.431849992126, 4.468049861930, 4.504349971873, CBr + A 4.546149903898, 4.586124839509, 4.666299740208, 4.740849951642, CBr + B 4.812824950739, 4.989949784924, 5.113575010421, 5.237425169709, CBr + C 5.355874720257, 5.477999878576, 5.682299917988, 5.844025056444, CBr + D 5.940724734240, 6.000000000000, 9*0.0D+00/ CBr + DATA K_CBr/ 070820 + 1 -4.97172198D-05, 5.44108896D-02, 1.35871820D-01, 3.43056283D-01, CBr + 2 8.50012737D-01, 2.01768615D+00, 3.17354973D+00, 4.32287043D+00, CBr + 3 5.44864602D+00, 6.41532742D+00, 7.19914409D+00, 7.82816145D+00, CBr + 4 8.20095441D+00, 8.54846158D+00, 8.81858047D+00, 9.07069797D+00, CBr + 5 9.31704523D+00, 9.63165964D+00, 9.86146552D+00, 1.00667520D+01, CBr + 6 1.02700081D+01, 1.04463452D+01, 1.06989525D+01, 1.09072090D+01, CBr + 7 1.09879595D+01, 1.10681572D+01, 1.11409632D+01, 1.11845318D+01, CBr + 8 1.12310605D+01, 1.14396300D+01, 1.15880045D+01, 1.17832269D+01, CBr + 9 1.20076644D+01, 1.22465286D+01, 1.24752788D+01, 1.27091423D+01, CBr + A 1.29768001D+01, 1.32259376D+01, 1.36939846D+01, 1.40854280D+01, CBr + B 1.44239249D+01, 1.51171924D+01, 1.55103175D+01, 1.58507154D+01, CBr + C 1.61390693D+01, 1.64080347D+01, 1.68127481D+01, 1.71058209D+01, CBr + D 1.72731215D+01, 1.73733972D+01, 9*0.0D+00/ CBr + DATA TK_RhC/ 070820 + 1 1.000000000000, 1.003450067519, 1.008800202958, 1.022475018373, RhC + 2 1.057449895470, 1.147075031746, 1.253675092260, 1.379550091943, RhC + 3 1.531899906723, 1.695400194269, 1.857625070584, 2.031575067376, RhC + 4 2.197650192370, 2.361099880946, 2.502349615423, 2.647275067518, RhC + 5 2.889000138510, 3.018425118035, 3.171524827218, 3.319349802226, RhC + 6 3.469450133667, 3.660925049940, 3.754099918956, 3.851600099781, RhC + 7 3.928024897471, 4.004900078984, 4.075474896115, 4.142899998558, RhC + 8 4.259175046928, 4.312275031264, 4.364249885502, 4.415499886021, RhC + 9 4.478849744702, 4.537775342750, 4.625974829101, 4.713824910097, RhC + A 4.796974744524, 4.879400001116, 5.064124725125, 5.261824927988, RhC + B 5.467799809905, 5.634975231635, 5.825549923262, 5.929800257240, RhC + C 6.000000000000, 14*0.0D+00/ RhC + DATA K_RhC/ 070820 + 1 -9.16263971D-05, 6.40822932D-02, 1.62733886D-01, 4.10235475D-01, RhC + 2 1.01402477D+00, 2.38837626D+00, 3.74993634D+00, 5.05439727D+00, RhC + 3 6.29503409D+00, 7.31834355D+00, 8.10425830D+00, 8.76690204D+00, RhC + 4 9.27790258D+00, 9.70002343D+00, 1.00171810D+01, 1.03054742D+01, RhC + 5 1.07210322D+01, 1.09219043D+01, 1.11503544D+01, 1.13643176D+01, RhC + 6 1.15705521D+01, 1.18028696D+01, 1.18993988D+01, 1.19891889D+01, RhC + 7 1.20540181D+01, 1.21185291D+01, 1.21823885D+01, 1.22541996D+01, RhC + 8 1.24328979D+01, 1.25531609D+01, 1.27003284D+01, 1.28717718D+01, RhC + 9 1.31092252D+01, 1.33421509D+01, 1.36899185D+01, 1.40191308D+01, RhC + A 1.43089336D+01, 1.45748340D+01, 1.51017208D+01, 1.55806475D+01, RhC + B 1.60120352D+01, 1.63269415D+01, 1.66603683D+01, 1.68347804D+01, RhC + C 1.69498795D+01, 14*0.0D+00/ RhC + DATA TK_IrC/ 070820 + 1 1.000000000000, 1.003450067519, 1.008775202740, 1.022400017044, IrC + 2 1.057249889077, 1.146550019919, 1.252775071837, 1.377850065467, IrC + 3 1.528425185090, 1.689225044237, 1.847224847649, 2.024449702674, IrC + 4 2.209250177410, 2.383049819485, 2.532500270553, 2.711599778368, IrC + 5 2.859974646949, 2.998750212594, 3.176649906680, 3.317225042288, IrC + 6 3.468774988731, 3.600050372565, 3.731199813388, 3.840575047705, IrC + 7 3.909499929178, 3.978099871105, 4.054050099668, 4.126674716756, IrC + 8 4.184650350608, 4.250849866360, 4.305625198029, 4.359949660750, IrC + 9 4.413525212085, 4.480499662707, 4.541324739979, 4.634600135135, IrC + A 4.724500283708, 4.874775044437, 5.067225064250, 5.414250096329, IrC + B 5.649224736457, 5.826675155165, 5.934300264212, 6.000000000000, IrC + C 15*0.0D+00/ IrC + DATA K_IrC/ 070820 + 1 7.24630486D-05, 6.16443776D-02, 1.55862362D-01, 3.92533702D-01, IrC + 2 9.70265170D-01, 2.28711050D+00, 3.59492255D+00, 4.84831559D+00, IrC + 3 6.03975270D+00, 7.02408052D+00, 7.77872284D+00, 8.44648101D+00, IrC + 4 9.00336255D+00, 9.43849958D+00, 9.76241155D+00, 1.00983943D+01, IrC + 5 1.03368318D+01, 1.05329276D+01, 1.07624458D+01, 1.09410058D+01, IrC + 6 1.11416530D+01, 1.13237857D+01, 1.15053910D+01, 1.16459173D+01, IrC + 7 1.17266945D+01, 1.18023593D+01, 1.18851287D+01, 1.19708035D+01, IrC + 8 1.20513007D+01, 1.21675152D+01, 1.22924727D+01, 1.24472109D+01, IrC + 9 1.26280718D+01, 1.28817704D+01, 1.31240357D+01, 1.34923104D+01, IrC + A 1.38275455D+01, 1.43326040D+01, 1.48875176D+01, 1.56948525D+01, IrC + B 1.61474080D+01, 1.64590787D+01, 1.66397797D+01, 1.67477898D+01, IrC + C 15*0.0D+00/ IrC + DATA TK_PtC/ 070820 + 1 1.000000000000, 1.003475068161, 1.008875203613, 1.022675024775, PtC + 2 1.057949907037, 1.148350060330, 1.256025135494, 1.383550197158, PtC + 3 1.539574960508, 1.708725009891, 1.880700148560, 2.047974750299, PtC + 4 2.192750083858, 2.344000043189, 2.454524999485, 2.564599654906, PtC + 5 2.706075154137, 2.860074658513, 3.013625041464, 3.183925194620, PtC + 6 3.425075192620, 3.552524789845, 3.708000359788, 3.773424872166, PtC + 7 3.842249765618, 3.938899784537, 4.034874880371, 4.125424917087, PtC + 8 4.207850401259, 4.250000020062, 4.293724790473, 4.336224838703, PtC + 9 4.377424598299, 4.463274794265, 4.535850022744, 4.617800252580, PtC + A 4.698650035649, 4.794049878715, 4.892950012122, 5.086374799490, PtC + B 5.439174710582, 5.654874743883, 5.822650189541, 5.933200037109, PtC + C 6.000000000000, 14*0.0D+00/ PtC + DATA K_PtC/ 070820 + 1 8.73032691D-05, 6.57094250D-02, 1.66787855D-01, 4.20271059D-01, PtC + 2 1.03797684D+00, 2.44222987D+00, 3.83228299D+00, 5.16394811D+00, PtC + 3 6.43753285D+00, 7.49007542D+00, 8.30899391D+00, 8.93465485D+00, PtC + 4 9.38050452D+00, 9.78160130D+00, 1.00480283D+01, 1.03002816D+01, PtC + 5 1.06106376D+01, 1.09258559D+01, 1.12057453D+01, 1.14692396D+01, PtC + 6 1.17671985D+01, 1.18961015D+01, 1.20205939D+01, 1.20579343D+01, PtC + 7 1.20863212D+01, 1.21101592D+01, 1.21258816D+01, 1.21519317D+01, PtC + 8 1.22081649D+01, 1.22580718D+01, 1.23303616D+01, 1.24232612D+01, PtC + 9 1.25347271D+01, 1.28218113D+01, 1.30970533D+01, 1.34143536D+01, PtC + A 1.37173401D+01, 1.40526690D+01, 1.43727219D+01, 1.49242152D+01, PtC + B 1.57350217D+01, 1.61481412D+01, 1.64434610D+01, 1.66296378D+01, PtC + C 1.67397038D+01, 14*0.0D+00/ PtC + DATA TK_CNp/ 070820 + 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021550001986, CN+ + 2 1.055049818759, 1.141424902755, 1.243449835065, 1.359625130910, CN+ + 3 1.438875029790, 1.520074968648, 1.595524795860, 1.673800171945, CN+ + 4 1.846449834586, 2.031325013303, 2.203125246835, 2.377599602565, CN+ + 5 2.557749947505, 2.708025364181, 2.849600296319, 3.186100241110, CN+ + 6 3.320824873851, 3.450174830869, 3.544049864043, 3.638575024166, CN+ + 7 3.812400022086, 3.883474905021, 3.958725264363, 4.057749932010, CN+ + 8 4.152175074492, 4.238724998157, 4.315924775167, 4.375699874555, CN+ + 9 4.431650026379, 4.575324863832, 4.659025016957, 4.728649758140, CN+ + A 4.848550061881, 4.903350008046, 4.964700076527, 5.030149775230, CN+ + B 5.097049922342, 5.229399649710, 5.395200433423, 5.549149994759, CN+ + C 5.732199998443, 5.863924945554, 5.948350087802, 5.979774573892, CN+ + D 6.000000000000, 10*0.0D+00/ CN+ + DATA K_CNp/ 070820 + 1 -7.73818369D-05, 6.18744994D-02, 1.56048868D-01, 3.93795896D-01, CN+ + 2 9.71691938D-01, 2.28860262D+00, 3.57402005D+00, 4.75993096D+00, CN+ + 3 5.43738385D+00, 6.04443070D+00, 6.54338214D+00, 7.00540899D+00, CN+ + 4 7.86216212D+00, 8.58755892D+00, 9.13187952D+00, 9.59372217D+00, CN+ + 5 1.00033529D+01, 1.03074432D+01, 1.05678906D+01, 1.10815887D+01, CN+ + 6 1.12412636D+01, 1.13640157D+01, 1.14305454D+01, 1.14776082D+01, CN+ + 7 1.15264168D+01, 1.15410256D+01, 1.15576056D+01, 1.15827860D+01, CN+ + 8 1.16109673D+01, 1.16482200D+01, 1.17109800D+01, 1.17979310D+01, CN+ + 9 1.19211183D+01, 1.24152560D+01, 1.27878752D+01, 1.31314878D+01, CN+ + A 1.37626270D+01, 1.40506956D+01, 1.43623297D+01, 1.46766901D+01, CN+ + B 1.49759160D+01, 1.55017806D+01, 1.60520011D+01, 1.64792742D+01, CN+ + C 1.69129664D+01, 1.71897643D+01, 1.73557834D+01, 1.74157100D+01, CN+ + D 1.74537982D+01, 10*0.0D+00/ CN+ + DATA TK_COp/ 070820 + 1 1.000000000000, 1.003425066876, 1.008725202304, 1.022325015715, CO+ + 2 1.057049882685, 1.146675022735, 1.251825053504, 1.370924908546, CO+ + 3 1.455349930510, 1.540849988669, 1.622699939223, 1.708750010670, CO+ + 4 1.800000178255, 1.898500051289, 1.990549785925, 2.083550288611, CO+ + 5 2.239924801496, 2.408825045484, 2.546299858095, 2.679000092588, CO+ + 6 2.844875228987, 2.987175112681, 3.128799859436, 3.319449786182, CO+ + 7 3.525074624478, 3.624150134728, 3.725375318650, 3.871350172245, CO+ + 8 4.008574928953, 4.107400040183, 4.155424820773, 4.202450332494, CO+ + 9 4.249500104757, 4.290674828428, 4.373050321361, 4.422999759350, CO+ + A 4.472574863424, 4.556725005745, 4.602524953839, 4.645000443651, CO+ + B 4.741650120282, 4.827225266306, 4.912675349133, 4.984799675903, CO+ + C 5.058850174919, 5.140700221178, 5.225025371313, 5.368275162491, CO+ + D 5.533400108943, 5.671074892343, 5.834050186936, 5.933875176468, CO+ + E 5.974225207412, 6.000000000000, 5*0.0D+00/ CO+ + DATA K_COp/ 070820 + 1 -1.04784001D-04, 6.25459515D-02, 1.58598841D-01, 4.00219425D-01, CO+ + 2 9.86761294D-01, 2.31910071D+00, 3.60362300D+00, 4.77768778D+00, CO+ + 3 5.47144627D+00, 6.08297927D+00, 6.59866074D+00, 7.08021180D+00, CO+ + 4 7.53447116D+00, 7.97092024D+00, 8.33694875D+00, 8.67257415D+00, CO+ + 5 9.17338231D+00, 9.64219638D+00, 9.97982142D+00, 1.02755240D+01, CO+ + 6 1.06094857D+01, 1.08654203D+01, 1.10908192D+01, 1.13478344D+01, CO+ + 7 1.15711811D+01, 1.16615573D+01, 1.17422613D+01, 1.18314800D+01, CO+ + 8 1.18741517D+01, 1.18770290D+01, 1.18719072D+01, 1.18654973D+01, CO+ + 9 1.18615885D+01, 1.18648892D+01, 1.19136138D+01, 1.19865743D+01, CO+ + A 1.20983693D+01, 1.23689896D+01, 1.25490973D+01, 1.27317231D+01, CO+ + B 1.31903342D+01, 1.36252245D+01, 1.40573295D+01, 1.44035043D+01, CO+ + C 1.47332505D+01, 1.50649281D+01, 1.53720869D+01, 1.58244880D+01, CO+ + D 1.62620120D+01, 1.65777591D+01, 1.69116587D+01, 1.71004505D+01, CO+ + E 1.71740253D+01, 1.72202821D+01, 5*0.0D+00/ CO+ + DATA TK_CNm/ 070820 + 1 1.000000000000, 1.003350064949, 1.008475200121, 1.021625003315, CN- + 2 1.055249825152, 1.141674907311, 1.245499889840, 1.362575168480, CN- + 3 1.442400112602, 1.522225032245, 1.595624797854, 1.674250181482, CN- + 4 1.835175061876, 2.000849857845, 2.137449808250, 2.281350027492, CN- + 5 2.420050084664, 2.571074930906, 2.696324977552, 2.808350068618, CN- + 6 2.968224886302, 3.105374615113, 3.242475295454, 3.365149781294, CN- + 7 3.559400281217, 3.676649900747, 3.816224838986, 3.939474689430, CN- + 8 4.067825051273, 4.164700012804, 4.210100025069, 4.254625052016, CN- + 9 4.337524628646, 4.410624986234, 4.488550017414, 4.540274931626, CN- + A 4.596974924245, 4.676075019073, 4.752324621302, 4.882774738768, CN- + B 5.001649728227, 5.130849975979, 5.378999910654, 5.730524663223, CN- + C 5.892925016559, 5.958200348586, 6.000000000000, 12*0.0D+00/ CN- + DATA K_CNm/ 070820 + 1 9.95657902D-05, 6.48271758D-02, 1.62956451D-01, 4.09914728D-01, CN- + 2 1.01105257D+00, 2.37513742D+00, 3.72299240D+00, 4.94165569D+00, CN- + 3 5.62739715D+00, 6.21810089D+00, 6.69114043D+00, 7.13548677D+00, CN- + 4 7.88611670D+00, 8.49469523D+00, 8.90879173D+00, 9.28424269D+00, CN- + 5 9.60332242D+00, 9.91632281D+00, 1.01552948D+01, 1.03553278D+01, CN- + 6 1.06175849D+01, 1.08183564D+01, 1.09956204D+01, 1.11364806D+01, CN- + 7 1.13418001D+01, 1.14700210D+01, 1.16402030D+01, 1.18104660D+01, CN- + 8 1.20034091D+01, 1.21520242D+01, 1.22218436D+01, 1.22921232D+01, CN- + 9 1.24395703D+01, 1.26069169D+01, 1.28344555D+01, 1.30062679D+01, CN- + A 1.32027022D+01, 1.34755361D+01, 1.37270040D+01, 1.41225084D+01, CN- + B 1.44473230D+01, 1.47687084D+01, 1.53144818D+01, 1.59737916D+01, CN- + C 1.62495243D+01, 1.63570497D+01, 1.64251112D+01, 12*0.0D+00/ CN- + DATA TK_CSm/ 070820 + 1 1.000000000000, 1.003575070730, 1.009200206450, 1.023550054575, CS- + 2 1.060249958124, 1.154175185885, 1.267799949223, 1.398100046173, CS- + 3 1.547575151439, 1.714700161041, 1.902950148441, 2.096899949508, CS- + 4 2.204450014208, 2.320099731951, 2.414849981959, 2.514100140938, CS- + 5 2.636699946332, 2.778200025549, 2.934075222032, 3.121125119382, CS- + 6 3.299099998738, 3.595875119383, 3.738624989304, 3.865674928385, CS- + 7 3.962224652136, 4.049675119532, 4.131024954862, 4.211799738597, CS- + 8 4.299275044639, 4.342374766762, 4.384250065385, 4.471924947310, CS- + 9 4.549475091949, 4.640950177780, 4.723275021477, 4.835349984631, CS- + A 4.973275018645, 5.105074551589, 5.353874720814, 5.702225293760, CS- + B 5.887749869281, 5.956025151940, 6.000000000000, 16*0.0D+00/ CS- + DATA K_CSm/ 070820 + 1 -4.41042762D-05, 6.06927785D-02, 1.55404877D-01, 3.92419937D-01, CS- + 2 9.69770017D-01, 2.27804699D+00, 3.58855473D+00, 4.80258757D+00, CS- + 3 5.90311747D+00, 6.85662963D+00, 7.67912586D+00, 8.33580546D+00, CS- + 4 8.64267555D+00, 8.94099572D+00, 9.16713168D+00, 9.39010905D+00, CS- + 5 9.64793417D+00, 9.92023763D+00, 1.01852400D+01, 1.04529029D+01, CS- + 6 1.06610034D+01, 1.09335213D+01, 1.10449193D+01, 1.11377225D+01, CS- + 7 1.12040046D+01, 1.12604222D+01, 1.13119980D+01, 1.13720858D+01, CS- + 8 1.14718742D+01, 1.15432942D+01, 1.16285498D+01, 1.18482726D+01, CS- + 9 1.20673444D+01, 1.23290483D+01, 1.25562503D+01, 1.28476825D+01, CS- + A 1.31792983D+01, 1.34721645D+01, 1.39722817D+01, 1.45874835D+01, CS- + B 1.48902765D+01, 1.49990829D+01, 1.50685921D+01, 16*0.0D+00/ CS- + DATA TK_BN/ 070820 + 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, BN + 2 1.051649900950, 1.132425168272, 1.228424969548, 1.338200108333, BN + 3 1.411024871867, 1.485150144421, 1.626425041687, 1.777025137407, BN + 4 1.932599886667, 2.081725297650, 2.237925112429, 2.379099930072, BN + 5 2.519025255142, 2.718975062137, 2.936300189948, 3.116275043332, BN + 6 3.301749896032, 3.552374805171, 3.660950055206, 3.773324888234, BN + 7 3.872550401719, 3.960774909291, 4.040474887193, 4.114049939897, BN + 8 4.170250045607, 4.224275219680, 4.298999981793, 4.371475192866, BN + 9 4.416424733303, 4.458200351336, 4.559025200395, 4.633349865361, BN + A 4.711699761087, 4.785324914504, 4.858299947908, 5.027325108422, BN + B 5.237825129436, 5.368700090948, 5.492425294104, 5.652425123298, BN + C 5.824624870470, 5.929700236153, 5.972649870528, 6.000000000000, BN + D 11*0.0D+00/ BN + DATA K_BN/ 070820 + 1 1.78491598D-05, 5.46845237D-02, 1.35817336D-01, 3.42359572D-01, BN + 2 8.47637125D-01, 2.01124589D+00, 3.17604377D+00, 4.27124733D+00, BN + 3 4.88372142D+00, 5.42954709D+00, 6.29362714D+00, 7.01954543D+00, BN + 4 7.61765879D+00, 8.08812119D+00, 8.50470007D+00, 8.83338058D+00, BN + 5 9.12653044D+00, 9.50098716D+00, 9.85011938D+00, 1.00906733D+01, BN + 6 1.02947382D+01, 1.05112035D+01, 1.05887577D+01, 1.06638655D+01, BN + 7 1.07310146D+01, 1.07967275D+01, 1.08691371D+01, 1.09621722D+01, BN + 8 1.10641347D+01, 1.11968667D+01, 1.14425211D+01, 1.17479625D+01, BN + 9 1.19682296D+01, 1.21907253D+01, 1.27671476D+01, 1.31928212D+01, BN + A 1.36172809D+01, 1.39854147D+01, 1.43197021D+01, 1.49873375D+01, BN + B 1.56517465D+01, 1.59958459D+01, 1.62856224D+01, 1.66225622D+01, BN + C 1.69520398D+01, 1.71415386D+01, 1.72171109D+01, 1.72647460D+01, BN + D 11*0.0D+00/ BN + DATA TK_NO/ 070820 + 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, NO + 2 1.051974846739, 1.133150186585, 1.230800038054, 1.341125180328, NO + 3 1.412849909346, 1.484400128021, 1.616274816656, 1.767099918016, NO + 4 1.934749943080, 2.080925128967, 2.230024552802, 2.372775367897, NO + 5 2.526174865251, 2.645625357733, 2.756174914256, 3.054350163488, NO + 6 3.217674757374, 3.401724998617, 3.598425043389, 3.776474943595, NO + 7 3.878149715841, 3.970750142750, 4.058275041959, 4.132649737224, NO + 8 4.206125166142, 4.278450000715, 4.325574926462, 4.371575214612, NO + 9 4.414675022227, 4.457850409906, 4.499175146854, 4.538275261642, NO + A 4.574599862285, 4.610949869055, 4.653724954424, 4.694474785779, NO + B 4.775724760272, 4.845700142805, 4.914350070277, 5.075324882088, NO + C 5.173399852039, 5.285975056492, 5.400999831213, 5.517524943067, NO + D 5.661900263792, 5.818000044779, 5.927799835500, 5.971874945635, NO + E 6.000000000000, 6*0.0D+00/ NO + DATA K_NO/ 070820 + 1 -4.11980532D-05, 6.06062339D-02, 1.50336241D-01, 3.78251988D-01, NO + 2 9.35971748D-01, 2.20857043D+00, 3.48277411D+00, 4.65169773D+00, NO + 3 5.28725253D+00, 5.84064862D+00, 6.68785587D+00, 7.44366042D+00, NO + 4 8.09389823D+00, 8.55113994D+00, 8.94871269D+00, 9.28476892D+00, NO + 5 9.61106568D+00, 9.84570646D+00, 1.00494194D+01, 1.05292575D+01, NO + 6 1.07438839D+01, 1.09459838D+01, 1.11236448D+01, 1.12677303D+01, NO + 7 1.13539999D+01, 1.14379314D+01, 1.15168390D+01, 1.15767729D+01, NO + 8 1.16285546D+01, 1.16871574D+01, 1.17467094D+01, 1.18371719D+01, NO + 9 1.19613394D+01, 1.21276153D+01, 1.23220175D+01, 1.25294662D+01, NO + A 1.27345547D+01, 1.29448342D+01, 1.31916645D+01, 1.34210793D+01, NO + B 1.38507237D+01, 1.41860014D+01, 1.44837766D+01, 1.50769352D+01, NO + C 1.53803065D+01, 1.56879476D+01, 1.59678801D+01, 1.62247957D+01, NO + D 1.65158777D+01, 1.68066532D+01, 1.70006348D+01, 1.70766087D+01, NO + E 1.71245987D+01, 6*0.0D+00/ NO + DATA TK_NF/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, NF + 2 1.050525088603, 1.129525108271, 1.223899867736, 1.330699948855, NF + 3 1.401350121420, 1.472899854407, 1.609950138490, 1.762649823520, NF + 4 1.917425003362, 2.064774628397, 2.211449792700, 2.350750260010, NF + 5 2.476050197850, 2.701100045872, 2.900599740443, 3.075599941146, NF + 6 3.260700106618, 3.403225042332, 3.543099660286, 3.663175262314, NF + 7 3.789899994673, 3.920175070299, 4.032350250548, 4.122525402482, NF + 8 4.200449901804, 4.279499823036, 4.393950236650, 4.442825047335, NF + 9 4.492775258486, 4.539899998041, 4.602699924104, 4.658450106940, NF + A 4.699174953588, 4.740374851511, 4.824649853256, 4.956125180737, NF + B 5.113025102514, 5.287350356816, 5.398249910132, 5.505375050575, NF + C 5.657350230672, 5.829450021249, 5.931550047183, 5.973350020254, NF + D 6.000000000000, 10*0.0D+00/ NF + DATA K_NF/ 070820 + 1 -4.97622946D-05, 5.65324696D-02, 1.39585882D-01, 3.51769452D-01, NF + 2 8.70596777D-01, 2.06061178D+00, 3.25121214D+00, 4.35363765D+00, NF + 3 4.96701478D+00, 5.51060914D+00, 6.37540242D+00, 7.13111992D+00, NF + 4 7.73816366D+00, 8.21220441D+00, 8.61538360D+00, 8.95582908D+00, NF + 5 9.23692717D+00, 9.68914284D+00, 1.00268813D+01, 1.02710979D+01, NF + 6 1.04811002D+01, 1.06137733D+01, 1.07221743D+01, 1.07989614D+01, NF + 7 1.08661099D+01, 1.09268526D+01, 1.09803651D+01, 1.10300851D+01, NF + 8 1.10840507D+01, 1.11631593D+01, 1.13894462D+01, 1.15577613D+01, NF + 9 1.17859049D+01, 1.20500391D+01, 1.24545002D+01, 1.28359294D+01, NF + A 1.31142031D+01, 1.33887110D+01, 1.39154099D+01, 1.46293862D+01, NF + B 1.53247095D+01, 1.59423310D+01, 1.62719649D+01, 1.65551115D+01, NF + C 1.69115537D+01, 1.72690071D+01, 1.74645353D+01, 1.75418387D+01, NF + D 1.75903986D+01, 10*0.0D+00/ NF + DATA TK_AlN/ 070820 + 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020574984713, AlN + 2 1.052574760908, 1.134875231365, 1.230600032435, 1.339400145586, AlN + 3 1.432099868720, 1.524425085139, 1.623949976108, 1.717350201666, AlN + 4 1.789049944474, 1.861200155295, 2.007174757788, 2.184300255387, AlN + 5 2.332650443500, 2.549875156094, 2.715625057829, 3.176499932897, AlN + 6 3.433100012958, 3.543049649562, 3.655699874976, 3.745224926699, AlN + 7 3.832525457334, 3.921274876322, 4.020300422851, 4.068100008448, AlN + 8 4.111499985031, 4.178049894497, 4.232550074580, 4.290099924526, AlN + 9 4.343574972801, 4.395900305522, 4.435175386445, 4.474350233569, AlN + A 4.524499709462, 4.580400013799, 4.644725385667, 4.708625270430, AlN + B 4.778050051562, 4.849100183111, 4.994849900931, 5.194424797417, AlN + C 5.316424875150, 5.436575167880, 5.646275234188, 5.812999914674, AlN + D 5.929775251969, 5.972499838444, 6.000000000000, 8*0.0D+00/ AlN + DATA K_AlN/ 070820 + 1 -4.79451814D-05, 5.21400412D-02, 1.29959733D-01, 3.26933531D-01, AlN + 2 8.08491615D-01, 1.91078547D+00, 2.98245294D+00, 3.98012213D+00, AlN + 3 4.68392266D+00, 5.28031945D+00, 5.83289330D+00, 6.28676651D+00, AlN + 4 6.60224872D+00, 6.89609172D+00, 7.43015095D+00, 7.98668030D+00, AlN + 5 8.38700013D+00, 8.87780059D+00, 9.18181632D+00, 9.76928053D+00, AlN + 6 9.98458170D+00, 1.00612904D+01, 1.01334678D+01, 1.01896090D+01, AlN + 7 1.02494767D+01, 1.03288612D+01, 1.04721275D+01, 1.05745759D+01, AlN + 8 1.06890829D+01, 1.09002058D+01, 1.10980194D+01, 1.13263180D+01, AlN + 9 1.15573736D+01, 1.18047459D+01, 1.20051541D+01, 1.22159798D+01, AlN + A 1.24962467D+01, 1.28123321D+01, 1.31676983D+01, 1.35024533D+01, AlN + B 1.38405536D+01, 1.41580454D+01, 1.47262315D+01, 1.53577130D+01, AlN + C 1.56815320D+01, 1.59666073D+01, 1.64063055D+01, 1.67199622D+01, AlN + D 1.69268829D+01, 1.70005728D+01, 1.70475127D+01, 8*0.0D+00/ AlN + DATA TK_SiN/ 070820 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, SiN + 2 1.054024794544, 1.138899848061, 1.232150075980, 1.346724833336, SiN + 3 1.438700027800, 1.536199871667, 1.635200208744, 1.737525190722, SiN + 4 1.823225129232, 1.911849897234, 2.074024976616, 2.295150054448, SiN + 5 2.475625265734, 2.700774975506, 2.854124677885, 3.053074897988, SiN + 6 3.232099979232, 3.473124970952, 3.600175352228, 3.754024902956, SiN + 7 3.848700098592, 3.938699817618, 4.020500389696, 4.105774707446, SiN + 8 4.147250073777, 4.187749967688, 4.289425040331, 4.376474750440, SiN + 9 4.419349929413, 4.461099864178, 4.568474942308, 4.626999670068, SiN + A 4.687599995582, 4.768825199410, 4.850900229743, 5.016999994886, SiN + B 5.242700280388, 5.469525156362, 5.629750054156, 5.813924764957, SiN + C 5.926224982731, 5.971275048538, 6.000000000000, 12*0.0D+00/ SiN + DATA K_SiN/ 070820 + 1 3.98013935D-06, 5.51906732D-02, 1.38711506D-01, 3.49795718D-01, SiN + 2 8.63769192D-01, 2.04030752D+00, 3.12074799D+00, 4.20853887D+00, SiN + 3 4.93486268D+00, 5.59771182D+00, 6.18486771D+00, 6.72143322D+00, SiN + 4 7.12664447D+00, 7.51068703D+00, 8.13760474D+00, 8.86170975D+00, SiN + 5 9.35786338D+00, 9.87253345D+00, 1.01608494D+01, 1.04662466D+01, SiN + 6 1.06858558D+01, 1.09261166D+01, 1.10382056D+01, 1.11686232D+01, SiN + 7 1.12495503D+01, 1.13307233D+01, 1.14173095D+01, 1.15467256D+01, SiN + 8 1.16360458D+01, 1.17443862D+01, 1.21047826D+01, 1.24971803D+01, SiN + 9 1.27159575D+01, 1.29428797D+01, 1.35589555D+01, 1.38920963D+01, SiN + A 1.42223188D+01, 1.46340120D+01, 1.50120946D+01, 1.56708711D+01, SiN + B 1.63850256D+01, 1.69557551D+01, 1.72996820D+01, 1.76552097D+01, SiN + C 1.78573833D+01, 1.79361355D+01, 1.79857461D+01, 12*0.0D+00/ SiN + DATA TK_PN/ 070820 + 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020124976742, PN + 2 1.051424938481, 1.131875157713, 1.227724949090, 1.336850077094, PN + 3 1.410299856696, 1.484125122147, 1.625375016196, 1.775050093035, PN + 4 1.930624839791, 2.073150115642, 2.223550070208, 2.354999533732, PN + 5 2.493525133109, 2.669700018288, 2.873375269993, 3.025499731572, PN + 6 3.183575116910, 3.325474902721, 3.461974713184, 3.713449837393, PN + 7 3.798174802593, 3.879800075578, 3.966899820756, 4.038275254273, PN + 8 4.090000165020, 4.138550031778, 4.259675148551, 4.305675189604, PN + 9 4.352499979893, 4.403425002227, 4.448824997271, 4.550825060673, PN + A 4.618875065193, 4.688249886310, 4.772774981415, 4.858324943653, PN + B 5.029774779424, 5.237325148576, 5.455650064361, 5.622100339319, PN + C 5.813899769004, 5.925875040513, 5.971150069976, 6.000000000000, PN + D 11*0.0D+00/ PN + DATA K_PN/ 070820 + 1 8.60934651D-05, 6.05521534D-02, 1.49779917D-01, 3.76534851D-01, PN + 2 9.31123242D-01, 2.20045086D+00, 3.46201827D+00, 4.63140107D+00, PN + 3 5.28937101D+00, 5.86483680D+00, 6.77306614D+00, 7.52572715D+00, PN + 4 8.14552476D+00, 8.61025640D+00, 9.02492501D+00, 9.34129404D+00, PN + 5 9.64032978D+00, 9.97972219D+00, 1.03179686D+01, 1.05319418D+01, PN + 6 1.07211330D+01, 1.08661326D+01, 1.09896936D+01, 1.12200585D+01, PN + 7 1.13145894D+01, 1.14186275D+01, 1.15429361D+01, 1.16531451D+01, PN + 8 1.17379237D+01, 1.18237149D+01, 1.20992145D+01, 1.22427970D+01, PN + 9 1.24172279D+01, 1.26395460D+01, 1.28629531D+01, 1.34157855D+01, PN + A 1.37903117D+01, 1.41555672D+01, 1.45672911D+01, 1.49446172D+01, PN + B 1.55942560D+01, 1.62311749D+01, 1.67757322D+01, 1.71315030D+01, PN + C 1.74991512D+01, 1.76992562D+01, 1.77778828D+01, 1.78273972D+01, PN + D 11*0.0D+00/ PN + DATA TK_NS/ 070820 + 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020474982942, NS + 2 1.052299792529, 1.134150212544, 1.231800066147, 1.341975192505, NS + 3 1.417275000134, 1.493274846540, 1.640874886661, 1.798000144057, NS + 4 1.952574850967, 2.098725114309, 2.253274760079, 2.388975122179, NS + 5 2.513249963917, 2.668124684335, 2.903774946603, 3.113974950742, NS + 6 3.333575273432, 3.542049608234, 3.711649769444, 3.803725024489, NS + 7 3.888274973285, 3.988700001273, 4.057874958188, 4.129800084842, NS + 8 4.200799977175, 4.257274745274, 4.308450080402, 4.358874835777, NS + 9 4.407475275444, 4.457975388988, 4.521625176016, 4.575424885125, NS + A 4.618675100055, 4.662575360032, 4.751474760579, 4.892399928976, NS + B 5.054950304532, 5.253974892835, 5.376849701228, 5.492925235770, NS + C 5.647699992038, 5.818949883627, 5.927749824957, 5.971874945635, NS + D 6.000000000000, 10*0.0D+00/ NS + DATA K_NS/ 070820 + 1 -1.50012615D-05, 5.94137728D-02, 1.48257325D-01, 3.73358926D-01, NS + 2 9.22653378D-01, 2.17859841D+00, 3.42530143D+00, 4.56835507D+00, NS + 3 5.22032994D+00, 5.79141244D+00, 6.70147754D+00, 7.45358002D+00, NS + 4 8.03928377D+00, 8.49186639D+00, 8.89202722D+00, 9.19484826D+00, NS + 5 9.44282876D+00, 9.72010981D+00, 1.00795286D+01, 1.03391958D+01, NS + 6 1.05585215D+01, 1.07334494D+01, 1.08682446D+01, 1.09452983D+01, NS + 7 1.10209189D+01, 1.11151212D+01, 1.11795046D+01, 1.12453682D+01, NS + 8 1.13184717D+01, 1.13984275D+01, 1.15035729D+01, 1.16492387D+01, NS + 9 1.18332604D+01, 1.20654616D+01, 1.23993802D+01, 1.26980032D+01, NS + A 1.29384732D+01, 1.31772358D+01, 1.36326617D+01, 1.42631836D+01, NS + B 1.48625719D+01, 1.54548460D+01, 1.57643583D+01, 1.60281360D+01, NS + C 1.63475943D+01, 1.66703480D+01, 1.68635057D+01, 1.69398159D+01, NS + D 1.69879276D+01, 10*0.0D+00/ NS + DATA TK_NCl/ 070820 + 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019424965671, NCl + 2 1.049625167812, 1.127225046402, 1.219424894299, 1.324299934730, NCl + 3 1.394574963099, 1.466400177966, 1.603149972199, 1.749324977386, NCl + 4 1.902225126520, 2.054250139141, 2.211774733910, 2.357225019405, NCl + 5 2.511250027752, 2.739249896895, 3.026374920174, 3.378499793563, NCl + 6 3.641275123165, 3.753849865624, 3.866350072024, 3.973500061342, NCl + 7 4.063074914330, 4.139575251057, 4.179325161645, 4.215325115595, NCl + 8 4.312749952262, 4.356199797736, 4.400574738241, 4.443124997203, NCl + 9 4.482875025785, 4.520525379049, 4.557799935694, 4.600450322100, NCl + A 4.641200135641, 4.723175000070, 4.798449856432, 4.872850377955, NCl + B 5.050500116031, 5.149899619862, 5.255100102086, 5.377524598688, NCl + C 5.490299829184, 5.645300400242, 5.818250002371, 5.927374792876, NCl + D 5.971724971361, 6.000000000000, 9*0.0D+00/ NCl + DATA K_NCl/ 070820 + 1 5.92570243D-05, 5.52991719D-02, 1.35280428D-01, 3.40298388D-01, NCl + 2 8.42466129D-01, 1.99694470D+00, 3.15017280D+00, 4.22809733D+00, NCl + 3 4.83706408D+00, 5.38181009D+00, 6.24329492D+00, 6.96938971D+00, NCl + 4 7.57459333D+00, 8.06562618D+00, 8.49251881D+00, 8.83336410D+00, NCl + 5 9.15157331D+00, 9.55605605D+00, 9.96515074D+00, 1.03300113D+01, NCl + 6 1.05193843D+01, 1.05821334D+01, 1.06375561D+01, 1.06898013D+01, NCl + 7 1.07402376D+01, 1.07962513D+01, 1.08350522D+01, 1.08804297D+01, NCl + 8 1.10959176D+01, 1.12592971D+01, 1.14770383D+01, 1.17290706D+01, NCl + 9 1.19929698D+01, 1.22584102D+01, 1.25276720D+01, 1.28353633D+01, NCl + A 1.31229398D+01, 1.36687864D+01, 1.41239339D+01, 1.45297922D+01, NCl + B 1.53423754D+01, 1.57176081D+01, 1.60661003D+01, 1.64212579D+01, NCl + C 1.67108349D+01, 1.70647902D+01, 1.74166417D+01, 1.76220596D+01, NCl + D 1.77027240D+01, 1.77534146D+01, 9*0.0D+00/ NCl + DATA TK_TiN/ 070820 + 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020199978070, TiN + 2 1.051649900950, 1.132325166352, 1.229049987814, 1.338325112213, TiN + 3 1.414024931546, 1.488275070964, 1.623699968731, 1.792150021663, TiN + 4 1.942850131429, 2.034449943257, 2.129349952134, 2.216674869096, TiN + 5 2.299650121698, 2.607099997298, 2.768375111614, 2.943449958082, TiN + 6 3.161150081854, 3.362725152035, 3.518475131598, 3.679425171906, TiN + 7 3.755575018673, 3.833900228473, 3.919825063321, 3.998200302296, TiN + 8 4.148674840858, 4.205775091404, 4.257049784059, 4.331275205353, TiN + 9 4.390100340460, 4.433125014210, 4.472499847784, 4.578925101271, TiN + A 4.637424826572, 4.695524804904, 4.766425101917, 4.838424820024, TiN + B 4.980799712026, 5.202400342374, 5.424525092800, 5.651624952832, TiN + C 5.822075127369, 5.932724939042, 5.973625079076, 6.000000000000, TiN + D 11*0.0D+00/ TiN + DATA K_TiN/ 070820 + 1 -9.66896314D-05, 5.87001971D-02, 1.45923398D-01, 3.67311637D-01, TiN + 2 9.09102969D-01, 2.14660677D+00, 3.38369786D+00, 4.52138049D+00, TiN + 3 5.17939919D+00, 5.74024794D+00, 6.59052250D+00, 7.42021477D+00, TiN + 4 8.02255259D+00, 8.34691238D+00, 8.65962828D+00, 8.93075962D+00, TiN + 5 9.17541660D+00, 9.96681439D+00, 1.02995431D+01, 1.05963210D+01, TiN + 6 1.08874309D+01, 1.11107135D+01, 1.12861109D+01, 1.15089892D+01, TiN + 7 1.16415281D+01, 1.18019092D+01, 1.20087400D+01, 1.22250352D+01, TiN + 8 1.26945173D+01, 1.28828968D+01, 1.30560893D+01, 1.33211623D+01, TiN + 9 1.35537805D+01, 1.37405267D+01, 1.39230019D+01, 1.44459241D+01, TiN + A 1.47323884D+01, 1.50059770D+01, 1.53203228D+01, 1.56161975D+01, TiN + B 1.61362600D+01, 1.68036140D+01, 1.73447714D+01, 1.78110822D+01, TiN + C 1.81245590D+01, 1.83169999D+01, 1.83864558D+01, 1.84308321D+01, TiN + D 11*0.0D+00/ TiN + DATA TK_AsN/ 070820 + 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020474982942, AsN + 2 1.052299792529, 1.134125211895, 1.232025072468, 1.342450199309, AsN + 3 1.417224999031, 1.492324822133, 1.636250032323, 1.791250001159, AsN + 4 1.949074964447, 2.087274650795, 2.238275058016, 2.370024893185, AsN + 5 2.496125114153, 2.810700302871, 2.969350130025, 3.148124930086, AsN + 6 3.298774930008, 3.441374886191, 3.707825388173, 3.790599875797, AsN + 7 3.869824922626, 4.039175106907, 4.108574887217, 4.181025131745, AsN + 8 4.235324727181, 4.296324840827, 4.341674875335, 4.393025038843, AsN + 9 4.433700136945, 4.474750316982, 4.523524858174, 4.580299993106, AsN + A 4.649949629840, 4.720175230921, 4.804425188500, 4.890175315236, AsN + B 5.064674636108, 5.240974972798, 5.441749940314, 5.616400074930, AsN + C 5.817000021869, 5.926274974477, 5.971325039963, 6.000000000000, AsN + D 11*0.0D+00/ AsN + DATA K_AsN/ 070820 + 1 8.15273861D-05, 6.08214480D-02, 1.51623434D-01, 3.81677967D-01, AsN + 2 9.43000402D-01, 2.22572845D+00, 3.50175354D+00, 4.67000455D+00, AsN + 3 5.32992171D+00, 5.90552306D+00, 6.81318144D+00, 7.57413000D+00, AsN + 4 8.18627357D+00, 8.62704124D+00, 9.03645258D+00, 9.34860013D+00, AsN + 5 9.61681567D+00, 1.01732467D+01, 1.03952879D+01, 1.06036050D+01, AsN + 6 1.07507014D+01, 1.08734871D+01, 1.11095950D+01, 1.12004585D+01, AsN + 7 1.12991763D+01, 1.15405389D+01, 1.16463030D+01, 1.17638335D+01, AsN + 8 1.18637890D+01, 1.19998534D+01, 1.21253160D+01, 1.22988035D+01, AsN + 9 1.24609595D+01, 1.26442346D+01, 1.28806969D+01, 1.31690019D+01, AsN + A 1.35233223D+01, 1.38668006D+01, 1.42510474D+01, 1.46085291D+01, AsN + B 1.52399133D+01, 1.57700728D+01, 1.62750112D+01, 1.66527714D+01, AsN + C 1.70392151D+01, 1.72350102D+01, 1.73134690D+01, 1.73628176D+01, AsN + D 11*0.0D+00/ AsN + DATA TK_SeN/ 070820 + 1 1.000000000000, 1.003200061096, 1.008000195974, 1.020424982056, SeN + 2 1.052174813379, 1.133825204108, 1.230900040863, 1.340475171017, SeN + 3 1.414624942882, 1.489499866055, 1.632075161019, 1.785724854013, SeN + 4 1.955624930520, 2.135225200967, 2.299525095266, 2.427874862674, SeN + 5 2.572700202755, 2.715100144969, 3.037050275712, 3.187574983527, SeN + 6 3.371100122558, 3.500099973152, 3.613674991653, 3.854574621500, SeN + 7 3.940449698627, 4.029149877270, 4.110999875789, 4.187425022760, SeN + 8 4.242175255808, 4.295874918124, 4.347799918690, 4.399499694293, SeN + 9 4.455825104172, 4.511025057393, 4.564949597780, 4.644575354039, SeN + A 4.730074543464, 4.804550215435, 4.877199625886, 5.050775067002, SeN + B 5.246450189822, 5.372700396392, 5.491925184711, 5.648749816064, SeN + C 5.821124934229, 5.928449972566, 5.972149898471, 6.000000000000, SeN + D 11*0.0D+00/ SeN + DATA K_SeN/ 070820 + 1 4.77973695D-05, 5.69486157D-02, 1.41577183D-01, 3.56709653D-01, SeN + 2 8.81645654D-01, 2.08273526D+00, 3.27288151D+00, 4.36718612D+00, SeN + 3 4.98700366D+00, 5.53192525D+00, 6.38919881D+00, 7.11303944D+00, SeN + 4 7.74419086D+00, 8.27970796D+00, 8.68868822D+00, 8.96706297D+00, SeN + 5 9.24022742D+00, 9.46484156D+00, 9.84120103D+00, 9.98279552D+00, SeN + 6 1.01416822D+01, 1.02461613D+01, 1.03339250D+01, 1.05005265D+01, SeN + 7 1.05492853D+01, 1.05964383D+01, 1.06472989D+01, 1.07199007D+01, SeN + 8 1.08023785D+01, 1.09207398D+01, 1.10786865D+01, 1.12811817D+01, SeN + 9 1.15479610D+01, 1.18426114D+01, 1.21456966D+01, 1.25920676D+01, SeN + A 1.30438770D+01, 1.34046578D+01, 1.37261346D+01, 1.43848581D+01, SeN + B 1.49811059D+01, 1.53057072D+01, 1.55805255D+01, 1.59071514D+01, SeN + C 1.62337423D+01, 1.64249805D+01, 1.65008054D+01, 1.65485955D+01, SeN + D 11*0.0D+00/ SeN + DATA TK_ZrN/ 070820 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019849972217, ZrN + 2 1.050700059412, 1.130000121715, 1.224874897040, 1.332924995805, ZrN + 3 1.404350182791, 1.476574929038, 1.614049940653, 1.760775109399, ZrN + 4 1.907199833433, 2.051374960825, 2.207150386688, 2.334450124519, ZrN + 5 2.458150353490, 2.556700024237, 2.650099637268, 2.857049985956, ZrN + 6 2.950024815945, 3.043299733373, 3.275874808536, 3.510100206914, ZrN + 7 3.796424843849, 3.872600393286, 3.946875076964, 4.128024698737, ZrN + 8 4.188224886769, 4.245249961692, 4.326375096862, 4.380824983845, ZrN + 9 4.426149992498, 4.467074815528, 4.531600083841, 4.582900379312, ZrN + A 4.635700107473, 4.689424688780, 4.754424997478, 4.820074701752, ZrN + B 4.959750089408, 5.063999745356, 5.173724917109, 5.304250147452, ZrN + C 5.423724921905, 5.600075380675, 5.789125099551, 5.915299903674, ZrN + D 5.966974827580, 6.000000000000, 9*0.0D+00/ ZrN + DATA K_ZrN/ 070820 + 1 1.08132253D-05, 5.80935644D-02, 1.42669422D-01, 3.59623577D-01, ZrN + 2 8.89514242D-01, 2.10482591D+00, 3.32113568D+00, 4.45209341D+00, ZrN + 3 5.07938203D+00, 5.63352912D+00, 6.50831451D+00, 7.24313456D+00, ZrN + 4 7.82932294D+00, 8.30421286D+00, 8.73879875D+00, 9.05537690D+00, ZrN + 5 9.34419170D+00, 9.56623554D+00, 9.77119791D+00, 1.02000168D+01, ZrN + 6 1.03767914D+01, 1.05428170D+01, 1.09209899D+01, 1.12952176D+01, ZrN + 7 1.18278681D+01, 1.20008797D+01, 1.21853223D+01, 1.26849193D+01, ZrN + 8 1.28595319D+01, 1.30287995D+01, 1.32862559D+01, 1.34806852D+01, ZrN + 9 1.36605418D+01, 1.38365116D+01, 1.41318371D+01, 1.43719554D+01, ZrN + A 1.46149937D+01, 1.48523568D+01, 1.51220892D+01, 1.53738371D+01, ZrN + B 1.58451737D+01, 1.61491280D+01, 1.64346944D+01, 1.67391277D+01, ZrN + C 1.69924492D+01, 1.73346595D+01, 1.76726943D+01, 1.78870509D+01, ZrN + D 1.79729019D+01, 1.80272694D+01, 9*0.0D+00/ ZrN + DATA TK_NOp/ 070820 + 1 1.000000000000, 1.003325064307, 1.008400199466, 1.021450000214, NO+ + 2 1.054799812521, 1.140524886356, 1.243524837215, 1.359550129607, NO+ + 3 1.437325008405, 1.515049853769, 1.661974902975, 1.817250128130, NO+ + 4 1.981700052094, 2.152600147241, 2.330124954313, 2.503149725092, NO+ + 5 2.676199984462, 2.784999846733, 2.884050021252, 3.114349890639, NO+ + 6 3.280224791863, 3.451250059830, 3.568299971658, 3.675975018658, NO+ + 7 3.853324818223, 3.917824630881, 3.983974818463, 4.046399834473, NO+ + 8 4.105274605065, 4.168449755370, 4.234099810536, 4.285549959814, NO+ + 9 4.333650277408, 4.376674718410, 4.425850041807, 4.474150191862, NO+ + A 4.544975092305, 4.605499645109, 4.680200272315, 4.754374986962, NO+ + B 4.802249815104, 4.848575067392, 4.957675443585, 5.008149838435, NO+ + C 5.063724789864, 5.127674604959, 5.193249989595, 5.326700174083, NO+ + D 5.462149692545, 5.595700149222, 5.759175059869, 5.875149963642, NO+ + E 5.952775289824, 5.981449852135, 6.000000000000, 4*0.0D+00/ NO+ + DATA K_NOp/ 070820 + 1 -1.48780808D-04, 6.49809789D-02, 1.63498583D-01, 4.12006502D-01, NO+ + 2 1.01676732D+00, 2.39031466D+00, 3.74936809D+00, 4.97850845D+00, NO+ + 3 5.66006169D+00, 6.24863613D+00, 7.16025672D+00, 7.90930255D+00, NO+ + 4 8.53450133D+00, 9.05833504D+00, 9.51072003D+00, 9.89130158D+00, NO+ + 5 1.02317401D+01, 1.04302685D+01, 1.06014287D+01, 1.09599406D+01, NO+ + 6 1.11791881D+01, 1.13707350D+01, 1.14840716D+01, 1.15792069D+01, NO+ + 7 1.17351312D+01, 1.17988268D+01, 1.18703637D+01, 1.19416271D+01, NO+ + 8 1.20065605D+01, 1.20642964D+01, 1.21030865D+01, 1.21210950D+01, NO+ + 9 1.21378934D+01, 1.21626336D+01, 1.22114150D+01, 1.22847021D+01, NO+ + A 1.24331287D+01, 1.25884883D+01, 1.28078738D+01, 1.30590717D+01, NO+ + B 1.32423511D+01, 1.34351253D+01, 1.39256326D+01, 1.41551187D+01, NO+ + C 1.44005615D+01, 1.46685558D+01, 1.49246800D+01, 1.53875368D+01, NO+ + D 1.57877926D+01, 1.61294184D+01, 1.64957591D+01, 1.67306992D+01, NO+ + E 1.68791817D+01, 1.69325087D+01, 1.69666024D+01, 4*0.0D+00/ NO+ + DATA TK_NSp/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, NS+ + 2 1.050525088603, 1.129525108271, 1.223774863979, 1.331124957318, NS+ + 3 1.402300140356, 1.474499884471, 1.611375164918, 1.756400145346, NS+ + 4 1.908874808279, 2.059825391408, 2.220250207931, 2.363075089061, NS+ + 5 2.510175216978, 2.691124824056, 2.907625234646, 3.067650094506, NS+ + 6 3.234474732992, 3.393400113538, 3.541249744477, 3.662625359587, NS+ + 7 3.812674976723, 3.940324671951, 4.076525124700, 4.142499911604, NS+ + 8 4.210549949238, 4.290724820072, 4.363100080799, 4.417799616402, NS+ + 9 4.473500056317, 4.532350249805, 4.589900122562, 4.693824897201, NS+ + A 4.753749855517, 4.814799614611, 4.898974775811, 4.977699936799, NS+ + B 5.128324751283, 5.312350018977, 5.489624828375, 5.640525261696, NS+ + C 5.820274761419, 5.928549993653, 5.972149898471, 6.000000000000, NS+ + D 11*0.0D+00/ NS+ + DATA K_NSp/ 070820 + 1 -6.65485104D-05, 6.24167457D-02, 1.54125415D-01, 3.88385401D-01, NS+ + 2 9.60962030D-01, 2.27280670D+00, 3.58109807D+00, 4.79653061D+00, NS+ + 3 5.47168549D+00, 6.06883848D+00, 7.00482414D+00, 7.78225711D+00, NS+ + 4 8.42910896D+00, 8.94741169D+00, 9.40493152D+00, 9.75512150D+00, NS+ + 5 1.00752928D+01, 1.04248904D+01, 1.07828639D+01, 1.10044890D+01, NS+ + 6 1.11991591D+01, 1.13550553D+01, 1.14807871D+01, 1.15791232D+01, NS+ + 7 1.17159900D+01, 1.18659370D+01, 1.20691651D+01, 1.21824314D+01, NS+ + 8 1.23101409D+01, 1.24840031D+01, 1.26826298D+01, 1.28734895D+01, NS+ + 9 1.31100149D+01, 1.34036676D+01, 1.37260723D+01, 1.43599559D+01, NS+ + A 1.47321368D+01, 1.51008828D+01, 1.55780832D+01, 1.59847437D+01, NS+ + B 1.66563083D+01, 1.73172958D+01, 1.78325926D+01, 1.82055973D+01, NS+ + C 1.85955577D+01, 1.88099451D+01, 1.88929021D+01, 1.89450095D+01, NS+ + D 11*0.0D+00/ NS+ + DATA TK_LiO/ 070820 + 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019649969137, LiO + 2 1.050200142813, 1.128650083505, 1.222074821311, 1.328499894538, LiO + 3 1.402700148499, 1.476099918431, 1.611325164016, 1.776925135160, LiO + 4 1.922050124802, 2.024999611288, 2.132374713366, 2.231799942019, LiO + 5 2.330249981458, 2.527825082580, 2.694974687282, 2.919124890908, LiO + 6 3.118250164456, 3.376899688815, 3.472699877482, 3.569849711700, LiO + 7 3.665224905159, 3.757749761184, 3.823450058157, 3.899049774022, LiO + 8 3.947325170064, 3.995700034488, 4.044324924933, 4.119150013649, LiO + 9 4.158425112789, 4.198550054291, 4.243025237447, 4.285249896388, LiO + A 4.358649872410, 4.390550262857, 4.424049980988, 4.464300014786, LiO + B 4.499675064028, 4.586674752860, 4.647250067366, 4.708400306185, LiO + C 4.776950022875, 4.846749960593, 4.980749700933, 5.196124942553, LiO + D 5.313924754189, 5.433025003050, 5.598325036242, 5.794224909280, LiO + E 5.917224581953, 5.967749793933, 6.000000000000, 4*0.0D+00/ LiO + DATA K_LiO/ 070820 + 1 -1.64009527D-05, 5.18207385D-02, 1.27096074D-01, 3.20353663D-01, LiO + 2 7.93109617D-01, 1.87899336D+00, 2.96578426D+00, 3.98273609D+00, LiO + 3 4.57896821D+00, 5.09388642D+00, 5.88572736D+00, 6.64967916D+00, LiO + 4 7.19205517D+00, 7.52725503D+00, 7.84431182D+00, 8.11378601D+00, LiO + 5 8.36067898D+00, 8.79988955D+00, 9.11241919D+00, 9.44702487D+00, LiO + 6 9.66835291D+00, 9.86778567D+00, 9.92260522D+00, 9.97142610D+00, LiO + 7 1.00172360D+01, 1.00681010D+01, 1.01172096D+01, 1.02030767D+01, LiO + 8 1.02836444D+01, 1.03891947D+01, 1.05199067D+01, 1.07577947D+01, LiO + 9 1.08934440D+01, 1.10358607D+01, 1.11967012D+01, 1.13529995D+01, LiO + A 1.16426428D+01, 1.17806246D+01, 1.19359232D+01, 1.21369415D+01, LiO + B 1.23247708D+01, 1.28091150D+01, 1.31440254D+01, 1.34667513D+01, LiO + C 1.38039940D+01, 1.41191348D+01, 1.46498612D+01, 1.53417620D+01, LiO + D 1.56618287D+01, 1.59581325D+01, 1.63376253D+01, 1.67518909D+01, LiO + E 1.69955634D+01, 1.70923767D+01, 1.71532413D+01, 4*0.0D+00/ LiO + DATA TK_BeO/ 070820 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020299979842, BeO + 2 1.051874863420, 1.133025183340, 1.230275023304, 1.339925161884, BeO + 3 1.417099996275, 1.495224897742, 1.648200042184, 1.804224816630, BeO + 4 1.965275144780, 2.141425103906, 2.347824908670, 2.564524667487, BeO + 5 2.761749928405, 2.909624894884, 3.084925067575, 3.201650166723, BeO + 6 3.314374693777, 3.408750055401, 3.496550214919, 3.591549899969, BeO + 7 3.681799993095, 3.757599730318, 3.829899943174, 3.997300377036, BeO + 8 4.053750033822, 4.106999958279, 4.188674810109, 4.250075006501, BeO + 9 4.302499781013, 4.357124984096, 4.402400143141, 4.442500101645, BeO + A 4.481599897510, 4.532800229227, 4.589500039283, 4.660199905025, BeO + B 4.730599661762, 4.804700247757, 4.880450053794, 5.020800329653, BeO + C 5.217299768958, 5.337899713179, 5.459125192083, 5.667524537377, BeO + D 5.848825125929, 5.941849971767, 6.000000000000, 8*0.0D+00/ BeO + DATA K_BeO/ 070820 + 1 8.91372697D-05, 5.72183804D-02, 1.41305586D-01, 3.56034027D-01, BeO + 2 8.80383464D-01, 2.08012162D+00, 3.27866444D+00, 4.37898539D+00, BeO + 3 5.02526082D+00, 5.59168417D+00, 6.49908102D+00, 7.22278155D+00, BeO + 4 7.82712054D+00, 8.37963826D+00, 8.92986078D+00, 9.42545592D+00, BeO + 5 9.81532497D+00, 1.00689169D+01, 1.03251035D+01, 1.04687631D+01, BeO + 6 1.05829034D+01, 1.06513091D+01, 1.06843455D+01, 1.06846211D+01, BeO + 7 1.06602759D+01, 1.06347168D+01, 1.06179139D+01, 1.06548893D+01, BeO + 8 1.07023039D+01, 1.07694369D+01, 1.09254039D+01, 1.10902239D+01, BeO + 9 1.12638262D+01, 1.14778892D+01, 1.16827620D+01, 1.18851764D+01, BeO + A 1.20991392D+01, 1.23962774D+01, 1.27335649D+01, 1.31450142D+01, BeO + B 1.35295115D+01, 1.39002882D+01, 1.42429985D+01, 1.47912426D+01, BeO + C 1.54106318D+01, 1.57289184D+01, 1.60154247D+01, 1.64548946D+01, BeO + D 1.68032167D+01, 1.69739482D+01, 1.70784843D+01, 8*0.0D+00/ BeO + DATA TK_BO/ 070820 + 1 1.000000000000, 1.003325064307, 1.008375199248, 1.021374998886, BO + 2 1.054624808462, 1.140124879068, 1.241699789868, 1.357200085566, BO + 3 1.438575026378, 1.520049967908, 1.669325053474, 1.757525174850, BO + 4 1.843725007847, 1.999274984138, 2.130200059210, 2.264300190946, BO + 5 2.398624839901, 2.544925044840, 2.652900082518, 2.755000120271, BO + 6 2.998025335898, 3.163150264980, 3.334950053438, 3.604474625844, BO + 7 3.712399648560, 3.834100195184, 3.911925267421, 4.000049991427, BO + 8 4.072875170240, 4.173449860061, 4.246550240092, 4.302874859362, BO + 9 4.369324991633, 4.419299919316, 4.456525256419, 4.493600118780, BO + A 4.540099963568, 4.591299936836, 4.662500372469, 4.736499974317, BO + B 4.808675131721, 4.880949962504, 5.048724924680, 5.259575151440, BO + C 5.503524799287, 5.657100176673, 5.822250162947, 5.929200130718, BO + D 6.000000000000, 10*0.0D+00/ BO + DATA K_BO/ 070820 + 1 -2.24461174D-04, 6.19403233D-02, 1.55550557D-01, 3.92164858D-01, BO + 2 9.69847937D-01, 2.29027427D+00, 3.59528266D+00, 4.79922924D+00, BO + 3 5.50337836D+00, 6.11115410D+00, 7.02444560D+00, 7.46920157D+00, BO + 4 7.85193339D+00, 8.44429027D+00, 8.87068567D+00, 9.25713220D+00, BO + 5 9.60404778D+00, 9.94501713D+00, 1.01759496D+01, 1.03796193D+01, BO + 6 1.08061817D+01, 1.10467690D+01, 1.12562642D+01, 1.15149951D+01, BO + 7 1.15995355D+01, 1.16823640D+01, 1.17272830D+01, 1.17718328D+01, BO + 8 1.18114553D+01, 1.19038968D+01, 1.20262963D+01, 1.21598837D+01, BO + 9 1.23642331D+01, 1.25538092D+01, 1.27148124D+01, 1.28893673D+01, BO + A 1.31220435D+01, 1.33858436D+01, 1.37480955D+01, 1.41040672D+01, BO + B 1.44247789D+01, 1.47190827D+01, 1.53096404D+01, 1.59088522D+01, BO + C 1.64699456D+01, 1.67767245D+01, 1.70813756D+01, 1.72691082D+01, BO + D 1.73903720D+01, 10*0.0D+00/ BO + DATA TK_FO/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019749970677, FO + 2 1.050475096943, 1.129425105441, 1.223574857968, 1.330124937405, FO + 3 1.401475123912, 1.473874872728, 1.614949798654, 1.768824949142, FO + 4 1.922700139231, 2.041774669382, 2.172499651174, 2.291449709812, FO + 5 2.409199983229, 2.639325196343, 2.821850078332, 3.047749709439, FO + 6 3.212524632346, 3.402600148362, 3.522475050452, 3.688749802230, FO + 7 3.800600086742, 3.924350051539, 4.140525251599, 4.219450140443, FO + 8 4.260750090934, 4.299900187470, 4.403874922881, 4.450524914501, FO + 9 4.496675245258, 4.544800052229, 4.606374840770, 4.654874752527, FO + A 4.694249824348, 4.735024646859, 4.816699960933, 4.884800175155, FO + B 4.951775181735, 5.112575177863, 5.285574969124, 5.395800329637, FO + C 5.500749889157, 5.651950022084, 5.824549882587, 5.929825262512, FO + D 5.972674875875, 6.000000000000, 9*0.0D+00/ FO + DATA K_FO/ 070820 + 1 -1.16004974D-05, 5.62988576D-02, 1.38954013D-01, 3.49690174D-01, FO + 2 8.65681236D-01, 2.04961955D+00, 3.23258182D+00, 4.32869989D+00, FO + 3 4.94592603D+00, 5.49336735D+00, 6.37674744D+00, 7.13366807D+00, FO + 4 7.74340385D+00, 8.14665880D+00, 8.54161352D+00, 8.86913686D+00, FO + 5 9.16985303D+00, 9.69535063D+00, 1.00474865D+01, 1.03989129D+01, FO + 6 1.06017637D+01, 1.07895971D+01, 1.08861228D+01, 1.09916924D+01, FO + 7 1.10431843D+01, 1.10877059D+01, 1.11776926D+01, 1.12301895D+01, FO + 8 1.12676815D+01, 1.13143129D+01, 1.15376909D+01, 1.17115694D+01, FO + 9 1.19385930D+01, 1.22285879D+01, 1.26541110D+01, 1.30081155D+01, FO + A 1.32952746D+01, 1.35856438D+01, 1.41320727D+01, 1.45454731D+01, FO + B 1.49144297D+01, 1.56654135D+01, 1.63057824D+01, 1.66471548D+01, FO + C 1.69359420D+01, 1.73045326D+01, 1.76754410D+01, 1.78828576D+01, FO + D 1.79641004D+01, 1.80150696D+01, 9*0.0D+00/ FO + DATA TK_NaO/ 070820 + 1 1.000000000000, 1.003050057242, 1.007500191610, 1.019074960281, NaO + 2 1.048750148300, 1.124900007433, 1.215575152811, 1.318775138488, NaO + 3 1.456999966483, 1.593300071739, 1.743074851849, 1.891874908146, NaO + 4 1.984275116814, 2.077500338066, 2.252424605461, 2.444924687241, NaO + 5 2.636175037748, 2.846799951540, 3.043374749170, 3.279299857752, NaO + 6 3.497475405677, 3.593274903885, 3.639750274853, 3.685850287772, NaO + 7 3.729074705138, 3.768725185458, 3.850750243073, 3.894200294587, NaO + 8 3.938099916861, 4.002799634809, 4.036625198466, 4.072275189677, NaO + 9 4.120249924767, 4.168149690789, 4.209675096239, 4.252924664801, NaO + A 4.299325056065, 4.358874835777, 4.397175084997, 4.438774787890, NaO + B 4.497225364634, 4.564724636179, 4.615949975758, 4.675200171957, NaO + C 4.735924846663, 4.798699909864, 4.919599988972, 5.026199874896, NaO + D 5.133624934342, 5.242725276028, 5.344675200463, 5.549024968425, NaO + E 5.727599963919, 5.895425376804, 5.959150189276, 6.000000000000, NaO + F 3*0.0D+00/ NaO + DATA K_NaO/ 070820 + 1 -4.19919111D-05, 5.04464275D-02, 1.23528879D-01, 3.10469358D-01, NaO + 2 7.69649316D-01, 1.82693126D+00, 2.89016255D+00, 3.88961000D+00, NaO + 3 4.95541999D+00, 5.77757665D+00, 6.49406653D+00, 7.07174973D+00, NaO + 4 7.38307494D+00, 7.66935113D+00, 8.14504569D+00, 8.58533417D+00, NaO + 5 8.93970756D+00, 9.24075410D+00, 9.44959499D+00, 9.63494167D+00, NaO + 6 9.77109785D+00, 9.82765137D+00, 9.85644372D+00, 9.88771159D+00, NaO + 7 9.92206965D+00, 9.96166168D+00, 1.00932055D+01, 1.02056650D+01, NaO + 8 1.03543387D+01, 1.06235037D+01, 1.07771134D+01, 1.09414563D+01, NaO + 9 1.11597769D+01, 1.13697544D+01, 1.15441851D+01, 1.17196799D+01, NaO + A 1.19049259D+01, 1.21488084D+01, 1.23162490D+01, 1.25117288D+01, NaO + B 1.28100711D+01, 1.31754006D+01, 1.34537850D+01, 1.37655071D+01, NaO + C 1.40670228D+01, 1.43569752D+01, 1.48556211D+01, 1.52407830D+01, NaO + D 1.55908938D+01, 1.59184381D+01, 1.62051040D+01, 1.67322783D+01, NaO + E 1.71453429D+01, 1.74980276D+01, 1.76242681D+01, 1.77032503D+01, NaO + F 3*0.0D+00/ NaO + DATA TK_MgO/ 070820 + 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020149977184, MgO + 2 1.051474930141, 1.132075161552, 1.227949955666, 1.336450071243, MgO + 3 1.413549922571, 1.492424823841, 1.568325126950, 1.648925064660, MgO + 4 1.810874964351, 1.972649864765, 2.098425049289, 2.223900148417, MgO + 5 2.353324818463, 2.492700275623, 2.595625168278, 2.691124824056, MgO + 6 2.866975180774, 2.946775074254, 3.029049903881, 3.200199842877, MgO + 7 3.272125107963, 3.350725267728, 3.437599990036, 3.628124709878, MgO + 8 3.724500274103, 3.822725180814, 3.903200030863, 3.974050180954, MgO + 9 4.025224680511, 4.075474896115, 4.160399930717, 4.198075135988, MgO + A 4.238999953883, 4.304875277223, 4.375399922599, 4.411075081051, MgO + B 4.447425202424, 4.500799874784, 4.570424776801, 4.627474596369, MgO + C 4.690699741137, 4.758399890194, 4.827200260950, 4.965100121722, MgO + D 5.067300080455, 5.176924847976, 5.304225141976, 5.425850043757, MgO + E 5.602200017791, 5.793549768398, 5.916774657161, 5.967599762382, MgO + F 6.000000000000, 2*0.0D+00/ MgO + DATA K_MgO/ 070820 + 1 4.29487145D-05, 5.58352481D-02, 1.38171098D-01, 3.47861385D-01, MgO + 2 8.60225596D-01, 2.03506615D+00, 3.20265104D+00, 4.28160009D+00, MgO + 3 4.92239003D+00, 5.48975588D+00, 5.96544040D+00, 6.40798371D+00, MgO + 4 7.14679165D+00, 7.74292933D+00, 8.14034411D+00, 8.49459504D+00, MgO + 5 8.82336526D+00, 9.13893876D+00, 9.34616611D+00, 9.51712186D+00, MgO + 6 9.76137034D+00, 9.83094669D+00, 9.87131659D+00, 9.87382054D+00, MgO + 7 9.85714285D+00, 9.83617101D+00, 9.81474128D+00, 9.78865633D+00, MgO + 8 9.79346534D+00, 9.82134580D+00, 9.87518731D+00, 9.96603213D+00, MgO + 9 1.00715360D+01, 1.02139876D+01, 1.05264549D+01, 1.06813357D+01, MgO + A 1.08538085D+01, 1.11366795D+01, 1.14550846D+01, 1.16282182D+01, MgO + B 1.18151348D+01, 1.21068521D+01, 1.25035104D+01, 1.28257698D+01, MgO + C 1.31670131D+01, 1.35068586D+01, 1.38231567D+01, 1.43749745D+01, MgO + D 1.47239570D+01, 1.50535037D+01, 1.53911482D+01, 1.56797945D+01, MgO + E 1.60563991D+01, 1.64263343D+01, 1.66496016D+01, 1.67390391D+01, MgO + F 1.67953510D+01, 2*0.0D+00/ MgO + DATA TK_AlO/ 070820 + 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020799988699, AlO + 2 1.053149774246, 1.135500149987, 1.243199827897, 1.363600005671, AlO + 3 1.446825225286, 1.535099862431, 1.612150178895, 1.690250075472, AlO + 4 1.801449943978, 1.912449918657, 2.015475260979, 2.124100146731, AlO + 5 2.381874811390, 2.648274900188, 2.884200052576, 3.059675367294, AlO + 6 3.250999835618, 3.338424823583, 3.430325240616, 3.531250000169, AlO + 7 3.689999600776, 3.768475130462, 3.848475051703, 3.925550099959, AlO + 8 3.992325278949, 4.040374905009, 4.088824909849, 4.166824662213, AlO + 9 4.202425327110, 4.242850266624, 4.302474785306, 4.364999758135, AlO + A 4.398949786278, 4.434575323714, 4.491475083037, 4.548224828693, AlO + B 4.601200188924, 4.672574677867, 4.750674891664, 4.819699739564, AlO + C 4.887824876664, 5.039999971822, 5.250774860175, 5.373875198036, AlO + D 5.493525130251, 5.649099757406, 5.820174741089, 5.928099898761, AlO + E 5.972024919909, 6.000000000000, 5*0.0D+00/ AlO + DATA K_AlO/ 070820 + 1 7.28646460D-05, 5.77288051D-02, 1.43906620D-01, 3.62318915D-01, AlO + 2 8.95217182D-01, 2.10061430D+00, 3.40028431D+00, 4.56064718D+00, AlO + 3 5.22188221D+00, 5.82501685D+00, 6.28572236D+00, 6.70363306D+00, AlO + 4 7.23368917D+00, 7.70551520D+00, 8.10337028D+00, 8.48728223D+00, AlO + 5 9.27132301D+00, 9.91363325D+00, 1.03490406D+01, 1.05993974D+01, AlO + 6 1.08018390D+01, 1.08655110D+01, 1.09111043D+01, 1.09383186D+01, AlO + 7 1.09480396D+01, 1.09457577D+01, 1.09449608D+01, 1.09552279D+01, AlO + 8 1.09863598D+01, 1.10299944D+01, 1.10962505D+01, 1.12481293D+01, AlO + 9 1.13322283D+01, 1.14361565D+01, 1.16048697D+01, 1.18076184D+01, AlO + A 1.19330851D+01, 1.20784092D+01, 1.23382190D+01, 1.26215497D+01, AlO + B 1.28945356D+01, 1.32570325D+01, 1.36316306D+01, 1.39379472D+01, AlO + C 1.42168539D+01, 1.47629019D+01, 1.53779866D+01, 1.56813463D+01, AlO + D 1.59476736D+01, 1.62627804D+01, 1.65804651D+01, 1.67699196D+01, AlO + E 1.68451626D+01, 1.68925976D+01, 5*0.0D+00/ AlO + DATA TK_SiO/ 070820 + 1 1.000000000000, 1.003450067519, 1.008775202740, 1.022450017930, SiO + 2 1.057349892274, 1.146400016540, 1.260575125387, 1.391299893611, SiO + 3 1.480625032643, 1.571725198202, 1.662074906573, 1.754475099963, SiO + 4 1.887074870908, 2.014675269251, 2.128874850647, 2.247550400918, SiO + 5 2.504825067948, 2.749875009073, 2.924099998669, 3.055025294649, SiO + 6 3.168949845604, 3.429950282917, 3.570174724502, 3.703575159258, SiO + 7 3.811125226526, 3.913550212489, 3.967299748315, 4.021550215630, SiO + 8 4.068549938370, 4.148749828695, 4.203925105372, 4.259075026603, SiO + 9 4.317525115327, 4.379825084645, 4.446850079470, 4.543374725896, SiO + A 4.591849849451, 4.655024735832, 4.721175069482, 4.808675131721, SiO + B 4.897550022603, 5.074874834897, 5.288300248894, 5.513024909220, SiO + C 5.663750172580, 5.813124894442, 5.926100003368, 5.971375031388, SiO + D 6.000000000000, 10*0.0D+00/ SiO + DATA K_SiO/ 070820 + 1 1.25012257D-04, 6.18267547D-02, 1.56178447D-01, 3.93689484D-01, SiO + 2 9.69865653D-01, 2.26429485D+00, 3.61683503D+00, 4.84313648D+00, SiO + 3 5.53453106D+00, 6.14875422D+00, 6.68765690D+00, 7.18208187D+00, SiO + 4 7.81471762D+00, 8.35835573D+00, 8.80124314D+00, 9.22208354D+00, SiO + 5 1.00054904D+01, 1.05992311D+01, 1.09363458D+01, 1.11473380D+01, SiO + 6 1.13053672D+01, 1.16012691D+01, 1.17364364D+01, 1.18560665D+01, SiO + 7 1.19434860D+01, 1.20033580D+01, 1.20158606D+01, 1.20119992D+01, SiO + 8 1.19993535D+01, 1.19863697D+01, 1.20072882D+01, 1.20631143D+01, SiO + 9 1.21618015D+01, 1.23141321D+01, 1.25368825D+01, 1.29466571D+01, SiO + A 1.31718594D+01, 1.34651553D+01, 1.37599586D+01, 1.41205792D+01, SiO + B 1.44504496D+01, 1.50121824D+01, 1.55612319D+01, 1.60428251D+01, SiO + C 1.63306562D+01, 1.65975718D+01, 1.67907354D+01, 1.68665067D+01, SiO + D 1.69139968D+01, 10*0.0D+00/ SiO + DATA TK_PO/ 070820 + 1 1.000000000000, 1.003225061738, 1.008100196847, 1.020699986928, PO + 2 1.052874767867, 1.135650124600, 1.234275109623, 1.345574794949, PO + 3 1.421850113011, 1.499274975139, 1.651150115950, 1.810274949707, PO + 4 1.968650021775, 2.099650314788, 2.238575011376, 2.375549913920, PO + 5 2.504199940017, 2.831275203168, 3.030599872069, 3.265800205267, PO + 6 3.368050202079, 3.468950026307, 3.645775311081, 3.779349853259, PO + 7 3.905524848370, 3.986725034953, 4.065224616869, 4.139000128047, PO + 8 4.210150016644, 4.262499802365, 4.316299857137, 4.369899889818, PO + 9 4.421774771800, 4.477000046821, 4.534025009665, 4.588274784240, PO + A 4.668674796438, 4.754224955416, 4.825449885997, 4.893500134963, PO + B 5.060000432772, 5.253324749686, 5.489149910489, 5.645175421530, PO + C 5.819274828495, 5.927824840772, 5.971899941347, 6.000000000000, PO + D 11*0.0D+00/ PO + DATA K_PO/ 070820 + 1 -6.00600824D-05, 5.78182313D-02, 1.44558198D-01, 3.64662974D-01, PO + 2 9.01007305D-01, 2.12663770D+00, 3.34030476D+00, 4.45232103D+00, PO + 3 5.08789405D+00, 5.64738576D+00, 6.54686822D+00, 7.28313394D+00, PO + 4 7.87607317D+00, 8.29530200D+00, 8.68921897D+00, 9.03759998D+00, PO + 5 9.33441172D+00, 9.96641350D+00, 1.02645812D+01, 1.05408198D+01, PO + 6 1.06405936D+01, 1.07312518D+01, 1.08877253D+01, 1.10203690D+01, PO + 7 1.11593310D+01, 1.12477209D+01, 1.13255969D+01, 1.13944758D+01, PO + 8 1.14733088D+01, 1.15549571D+01, 1.16726707D+01, 1.18323823D+01, PO + 9 1.20306952D+01, 1.22852511D+01, 1.25813155D+01, 1.28769183D+01, PO + A 1.33105870D+01, 1.37420847D+01, 1.40704855D+01, 1.43579098D+01, PO + B 1.49652359D+01, 1.55369317D+01, 1.61033086D+01, 1.64260243D+01, PO + C 1.67542989D+01, 1.69469280D+01, 1.70231146D+01, 1.70711589D+01, PO + D 11*0.0D+00/ PO + DATA TK_SO/ 070820 + 1 1.000000000000, 1.003275063022, 1.008200197720, 1.020924990914, SO + 2 1.053474781785, 1.137174866501, 1.237075168446, 1.349424902573, SO + 3 1.426749888726, 1.504675116888, 1.658424796237, 1.824224961564, SO + 4 1.988749973555, 2.108924839806, 2.235324741096, 2.344050053772, SO + 5 2.452675297841, 2.692550108121, 2.878949882152, 3.137099868472, SO + 6 3.373025324180, 3.525524724083, 3.705700072088, 3.821374978620, SO + 7 3.926050019013, 4.015800210289, 4.100200362366, 4.143150052905, SO + 8 4.184175247785, 4.269375321543, 4.309800362202, 4.351875077469, SO + 9 4.394700397033, 4.435650310485, 4.478049875988, 4.521400217545, SO + A 4.586049851325, 4.660750016806, 4.736024868864, 4.820024690563, SO + B 4.905799896632, 5.068100019805, 5.268875215324, 5.393025040278, SO + C 5.507824766410, 5.656375020073, 5.816950011097, 5.927249813512, SO + D 5.971674979936, 6.000000000000, 9*0.0D+00/ SO + DATA K_SO/ 070820 + 1 6.72389247D-05, 6.05122417D-02, 1.50619005D-01, 3.79137532D-01, SO + 2 9.36575674D-01, 2.20766478D+00, 3.46499123D+00, 4.60956054D+00, SO + 3 5.26477427D+00, 5.83626304D+00, 6.75786668D+00, 7.52893387D+00, SO + 4 8.14397058D+00, 8.53100225D+00, 8.89962003D+00, 9.19368548D+00, SO + 5 9.47049358D+00, 1.00225576D+01, 1.03847412D+01, 1.07806876D+01, SO + 6 1.10441957D+01, 1.11697735D+01, 1.12828764D+01, 1.13426006D+01, SO + 7 1.13887908D+01, 1.14179899D+01, 1.14341481D+01, 1.14408898D+01, SO + 8 1.14507801D+01, 1.15079131D+01, 1.15672175D+01, 1.16604586D+01, SO + 9 1.17926046D+01, 1.19541152D+01, 1.21529461D+01, 1.23807554D+01, SO + A 1.27441093D+01, 1.31659516D+01, 1.35683997D+01, 1.39783692D+01, SO + B 1.43527284D+01, 1.49527778D+01, 1.55450055D+01, 1.58526545D+01, SO + C 1.61089262D+01, 1.64110063D+01, 1.67109114D+01, 1.69055696D+01, SO + D 1.69819648D+01, 1.70301563D+01, 9*0.0D+00/ SO + DATA TK_ClO/ 070820 + 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, ClO + 2 1.052249800869, 1.134150212544, 1.231000043672, 1.340450170659, ClO + 3 1.418975049482, 1.499024969266, 1.576174837381, 1.660199839100, ClO + 4 1.736625174803, 1.818500158289, 1.970249801806, 2.141775050620, ClO + 5 2.393875215706, 2.548849946951, 2.706300200234, 2.917474551802, ClO + 6 3.159174973428, 3.432324916957, 3.545000067801, 3.655649864662, ClO + 7 3.793324728656, 3.912050294901, 4.005550011070, 4.097599867687, ClO + 8 4.138024919464, 4.176599928947, 4.216199958931, 4.252924664801, ClO + 9 4.293824812273, 4.336649766979, 4.378774859581, 4.419775015239, ClO + A 4.459900066851, 4.498225304224, 4.566899981850, 4.642374937590, ClO + B 4.717849793909, 4.799500080844, 4.883249841130, 5.035775023393, ClO + C 5.146975135969, 5.267474933613, 5.385075221754, 5.505724992884, ClO + D 5.701900221280, 5.857500074623, 5.945599821164, 6.000000000000, ClO + E 7*0.0D+00/ ClO + DATA K_ClO/ 070820 + 1 -4.80467445D-05, 5.92845032D-02, 1.47984243D-01, 3.72276282D-01, ClO + 2 9.20296072D-01, 2.17505827D+00, 3.41055641D+00, 4.54690270D+00, ClO + 3 5.22576164D+00, 5.82250522D+00, 6.32185473D+00, 6.79583548D+00, ClO + 4 7.17484608D+00, 7.53591951D+00, 8.10935239D+00, 8.64393705D+00, ClO + 5 9.26459730D+00, 9.57154579D+00, 9.84017890D+00, 1.01455317D+01, ClO + 6 1.04283984D+01, 1.06740366D+01, 1.07553952D+01, 1.08243905D+01, ClO + 7 1.08928098D+01, 1.09319908D+01, 1.09490441D+01, 1.09594335D+01, ClO + 8 1.09659357D+01, 1.09769124D+01, 1.09976963D+01, 1.10315604D+01, ClO + 9 1.10946688D+01, 1.12001442D+01, 1.13511204D+01, 1.15440921D+01, ClO + A 1.17712283D+01, 1.20143616D+01, 1.24824844D+01, 1.29975916D+01, ClO + B 1.34781213D+01, 1.39434673D+01, 1.43607934D+01, 1.49861666D+01, ClO + C 1.53567841D+01, 1.57000360D+01, 1.59924288D+01, 1.62609503D+01, ClO + D 1.66513277D+01, 1.69339874D+01, 1.70868249D+01, 1.71791827D+01, ClO + E 7*0.0D+00/ ClO + DATA TK_KO/ 070820 + 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019649969137, KO + 2 1.050175146983, 1.128775087043, 1.221374814150, 1.326899857840, KO + 3 1.400700108464, 1.476574929038, 1.551574931472, 1.631000135190, KO + 4 1.784599827991, 1.926374959408, 2.059325285098, 2.220575154147, KO + 5 2.352974877959, 2.541699678177, 2.690199627120, 2.861950058378, KO + 6 3.031124983017, 3.252724632247, 3.348525080870, 3.446575020666, KO + 7 3.542724579855, 3.634750160639, 3.679825259104, 3.718875014934, KO + 8 3.800800053087, 3.849850338247, 3.897100096082, 3.956450245974, KO + 9 4.003674819882, 4.058150015781, 4.113475037690, 4.181849993845, KO + A 4.246300186553, 4.295749939596, 4.352874916305, 4.393025038843, KO + B 4.436875114586, 4.504600023877, 4.572350185614, 4.627174642915, KO + C 4.684025219426, 4.748275287404, 4.813249878408, 4.947725196678, KO + D 5.129975122719, 5.369100023614, 5.580124965813, 5.770650331812, KO + E 5.909649915946, 5.964750098411, 6.000000000000, 4*0.0D+00/ KO + DATA K_KO/ 070820 + 1 4.75750096D-05, 5.59895962D-02, 1.37220533D-01, 3.45739016D-01, KO + 2 8.55235605D-01, 2.02739959D+00, 3.18668940D+00, 4.27116026D+00, KO + 3 4.90813091D+00, 5.47747265D+00, 5.96866905D+00, 6.42415981D+00, KO + 4 7.15767468D+00, 7.70779009D+00, 8.14150204D+00, 8.57338793D+00, KO + 5 8.85337750D+00, 9.15304994D+00, 9.32947615D+00, 9.49251218D+00, KO + 6 9.62610256D+00, 9.77677176D+00, 9.83658363D+00, 9.89650240D+00, KO + 7 9.95725986D+00, 1.00246146D+01, 1.00659129D+01, 1.01101464D+01, KO + 8 1.02469003D+01, 1.03692299D+01, 1.05183186D+01, 1.07393981D+01, KO + 9 1.09299589D+01, 1.11529863D+01, 1.13740943D+01, 1.16337986D+01, KO + A 1.18662664D+01, 1.20422914D+01, 1.22540395D+01, 1.24154725D+01, KO + B 1.26084973D+01, 1.29404037D+01, 1.32970294D+01, 1.35872846D+01, KO + C 1.38792587D+01, 1.41918958D+01, 1.44871214D+01, 1.50349682D+01, KO + D 1.56668655D+01, 1.63542119D+01, 1.68623822D+01, 1.72640606D+01, KO + E 1.75322494D+01, 1.76340446D+01, 1.76980166D+01, 4*0.0D+00/ KO + DATA TK_CaO/ 070820 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, CaO + 2 1.050600076092, 1.129700113224, 1.224149875250, 1.330999954829, CaO + 3 1.404125178115, 1.478124965865, 1.624349987912, 1.781624938192, CaO + 4 1.938725027482, 2.053224920885, 2.170774931041, 2.276049851216, CaO + 5 2.380275080349, 2.526049839555, 2.683375068147, 2.972424867632, CaO + 6 3.073225100491, 3.175750063980, 3.275549740188, 3.358949828469, CaO + 7 3.423524889431, 3.488574994351, 3.575074816915, 3.662525377273, CaO + 8 3.782600250602, 3.835849904129, 3.888099934403, 3.931949973441, CaO + 9 3.970600168369, 4.034649918555, 4.081550256831, 4.127849660671, CaO + A 4.177074849944, 4.221924935021, 4.266300130741, 4.358074966029, CaO + B 4.393600161804, 4.432524886140, 4.467349769161, 4.500424938256, CaO + C 4.573225094847, 4.630500041967, 4.689849617333, 4.757599723201, CaO + D 4.826475105612, 4.963424818386, 5.169124880020, 5.297374685700, CaO + E 5.419950062831, 5.599325249520, 5.793974857101, 5.917149594488, CaO + F 5.967749793933, 6.000000000000, 1*0.0D+00/ CaO + DATA K_CaO/ 070820 + 1 1.04525359D-05, 5.53726964D-02, 1.35990068D-01, 3.41960371D-01, CaO + 2 8.46453554D-01, 2.00341226D+00, 3.16094011D+00, 4.23321901D+00, CaO + 3 4.84959331D+00, 5.39353757D+00, 6.28003203D+00, 7.02664924D+00, CaO + 4 7.62799226D+00, 8.00410691D+00, 8.35029445D+00, 8.63210826D+00, CaO + 5 8.88745928D+00, 9.20643183D+00, 9.50136971D+00, 9.92177980D+00, CaO + 6 1.00373334D+01, 1.01402860D+01, 1.02230352D+01, 1.02716112D+01, CaO + 7 1.02907346D+01, 1.02913051D+01, 1.02682647D+01, 1.02383548D+01, CaO + 8 1.02495239D+01, 1.02967029D+01, 1.03796782D+01, 1.04805940D+01, CaO + 9 1.05921903D+01, 1.08132568D+01, 1.09921129D+01, 1.11736188D+01, CaO + A 1.13661601D+01, 1.15391016D+01, 1.17087412D+01, 1.20721828D+01, CaO + B 1.22260909D+01, 1.24076545D+01, 1.25818617D+01, 1.27560547D+01, CaO + C 1.31559306D+01, 1.34706195D+01, 1.37844791D+01, 1.41203290D+01, CaO + D 1.44346918D+01, 1.49827377D+01, 1.56499090D+01, 1.59963060D+01, CaO + E 1.62914657D+01, 1.66770772D+01, 1.70521565D+01, 1.72734473D+01, CaO + F 1.73616339D+01, 1.74171337D+01, 1*0.0D+00/ CaO + DATA TK_ScO/ 070820 + 1 1.000000000000, 1.003400066234, 1.008675201867, 1.022200013501, ScO + 2 1.056724872297, 1.145700000772, 1.251575049025, 1.370249888353, ScO + 3 1.463200114928, 1.557074873254, 1.645349992055, 1.734525127089, ScO + 4 1.818875166840, 1.902425130537, 1.979449992733, 2.057224941263, ScO + 5 2.191674948422, 2.323325103499, 2.604474632073, 2.801549928088, ScO + 6 3.018625160486, 3.207025347673, 3.365324818990, 3.501899668569, ScO + 7 3.646650161406, 3.722349864201, 3.799675119125, 3.897225074148, ScO + 8 4.022575045412, 4.117700256616, 4.204674980168, 4.279274861110, ScO + 9 4.358599880551, 4.421774771800, 4.461599779661, 4.500025005960, ScO + A 4.548874965586, 4.604424631003, 4.680675192041, 4.756199918689, ScO + B 4.849000161069, 4.944799740981, 5.113025102514, 5.304775262457, ScO + C 5.491450080787, 5.646550187352, 5.827850270667, 5.931050128548, ScO + D 5.973149977475, 6.000000000000, 9*0.0D+00/ ScO + DATA K_ScO/ 070820 + 1 8.76196546D-05, 6.28119424D-02, 1.59231276D-01, 4.01595101D-01, ScO + 2 9.89889474D-01, 2.32452766D+00, 3.62627481D+00, 4.79420735D+00, ScO + 3 5.54078703D+00, 6.17696506D+00, 6.68920814D+00, 7.14060957D+00, ScO + 4 7.52087465D+00, 7.86399528D+00, 8.15787613D+00, 8.43727474D+00, ScO + 5 8.88585143D+00, 9.28626002D+00, 1.00124760D+01, 1.04138144D+01, ScO + 6 1.07598725D+01, 1.09930407D+01, 1.11527566D+01, 1.12756887D+01, ScO + 7 1.14148155D+01, 1.15023276D+01, 1.16058356D+01, 1.17542714D+01, ScO + 8 1.19646518D+01, 1.21329822D+01, 1.22920694D+01, 1.24392027D+01, ScO + 9 1.26280439D+01, 1.28234831D+01, 1.29718525D+01, 1.31316017D+01, ScO + A 1.33515284D+01, 1.36126644D+01, 1.39695948D+01, 1.43061023D+01, ScO + B 1.46872757D+01, 1.50424652D+01, 1.55826958D+01, 1.60955288D+01, ScO + C 1.65191518D+01, 1.68318454D+01, 1.71667856D+01, 1.73470259D+01, ScO + D 1.74188914D+01, 1.74642873D+01, 9*0.0D+00/ ScO + DATA TK_TiO/ 070820 + 1 1.000000000000, 1.003275063022, 1.008200197720, 1.020924990914, TiO + 2 1.053499782365, 1.136824925737, 1.235525131770, 1.351874958946, TiO + 3 1.484500130156, 1.639299850977, 1.798575153889, 1.953724883041, TiO + 4 2.053625006058, 2.156725121680, 2.259200059782, 2.356499861152, TiO + 5 2.609099802089, 2.777450132079, 2.955700074342, 3.117625269184, TiO + 6 3.250574906405, 3.422799734110, 3.550775068830, 3.644025241838, TiO + 7 3.735774816918, 3.928149924424, 4.061150225794, 4.116575100761, TiO + 8 4.173099784416, 4.223750107013, 4.272475055381, 4.352050050148, TiO + 9 4.385525133258, 4.420824926410, 4.461649771209, 4.500050001728, TiO + A 4.551100013392, 4.608224967594, 4.684225263466, 4.761000053586, TiO + B 4.844550169137, 4.928875071732, 5.120525004293, 5.297799726051, TiO + C 5.479749571726, 5.640750222372, 5.827825274564, 5.931025132616, TiO + D 5.973149977475, 6.000000000000, 9*0.0D+00/ TiO + DATA K_TiO/ 070820 + 1 3.18791576D-05, 6.12421516D-02, 1.52489182D-01, 3.83896507D-01, TiO + 2 9.48779757D-01, 2.23039118D+00, 3.49011515D+00, 4.68797429D+00, TiO + 3 5.76080398D+00, 6.71965406D+00, 7.47378100D+00, 8.06307062D+00, TiO + 4 8.39516508D+00, 8.71230730D+00, 9.00806991D+00, 9.27326751D+00, TiO + 5 9.88641494D+00, 1.02257514D+01, 1.05227376D+01, 1.07437351D+01, TiO + 6 1.08994853D+01, 1.10875620D+01, 1.12355853D+01, 1.13561090D+01, TiO + 7 1.14882776D+01, 1.18067404D+01, 1.20484192D+01, 1.21506171D+01, TiO + 8 1.22547977D+01, 1.23492125D+01, 1.24441618D+01, 1.26238561D+01, TiO + 9 1.27156966D+01, 1.28265630D+01, 1.29736095D+01, 1.31284580D+01, TiO + A 1.33519624D+01, 1.36132585D+01, 1.39587619D+01, 1.42904648D+01, TiO + B 1.46247194D+01, 1.49332451D+01, 1.55393361D+01, 1.60063916D+01, TiO + C 1.64182821D+01, 1.67424461D+01, 1.70868127D+01, 1.72663351D+01, TiO + D 1.73379862D+01, 1.73832280D+01, 9*0.0D+00/ TiO + DATA TK_VO/ 070820 + 1 1.000000000000, 1.003500068803, 1.008950204268, 1.022850030735, VO + 2 1.058374916452, 1.150025097841, 1.258925189980, 1.380525115998, VO + 3 1.475424903357, 1.572575197676, 1.660899864290, 1.747749954526, VO + 4 1.840150151337, 1.930449835661, 2.015700223989, 2.102275001917, VO + 5 2.234974679934, 2.359899663018, 2.613325055264, 2.771025303424, VO + 6 2.970000270844, 3.143350101545, 3.297499660375, 3.490399846608, VO + 7 3.634750160639, 3.821474999976, 3.958750260095, 4.060600310650, VO + 8 4.159199981455, 4.209125188163, 4.260650107423, 4.353099878152, VO + 9 4.389025141911, 4.428575002101, 4.491750142602, 4.549375070889, VO + A 4.604499618260, 4.674975201448, 4.754124934384, 4.838174763648, VO + B 4.922949750782, 5.112150114863, 5.304725251504, 5.495725026663, VO + C 5.648749816064, 5.826925206699, 5.930950144821, 6.000000000000, VO + D 11*0.0D+00/ VO + DATA K_VO/ 070820 + 1 6.54564387D-05, 6.26040767D-02, 1.59064179D-01, 4.00127125D-01, VO + 2 9.85224808D-01, 2.30970877D+00, 3.59355061D+00, 4.73627760D+00, VO + 3 5.46269756D+00, 6.08999561D+00, 6.58052051D+00, 7.00618070D+00, VO + 4 7.41300563D+00, 7.77722674D+00, 8.09917266D+00, 8.40988284D+00, VO + 5 8.86159979D+00, 9.26285957D+00, 9.99332185D+00, 1.03780595D+01, VO + 6 1.07892282D+01, 1.10944885D+01, 1.13318020D+01, 1.15888693D+01, VO + 7 1.17611894D+01, 1.19875523D+01, 1.21786319D+01, 1.23363078D+01, VO + 8 1.24970396D+01, 1.25813011D+01, 1.26729978D+01, 1.28692522D+01, VO + 9 1.29656159D+01, 1.30894369D+01, 1.33258106D+01, 1.35723641D+01, VO + A 1.38207649D+01, 1.41375977D+01, 1.44768262D+01, 1.48099449D+01, VO + B 1.51166496D+01, 1.57073810D+01, 1.62045997D+01, 1.66253048D+01, VO + C 1.69266578D+01, 1.72505340D+01, 1.74300925D+01, 1.75463625D+01, VO + D 11*0.0D+00/ VO + DATA TK_CrO/ 070820 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, CrO + 2 1.050575080262, 1.129675112516, 1.224199876752, 1.331074956322, CrO + 3 1.402475143844, 1.474849891048, 1.615274796349, 1.766199897142, CrO + 4 1.918925045081, 2.047699689456, 2.182499886938, 2.310275382841, CrO + 5 2.429350154681, 2.705925123405, 2.853249823364, 3.005150085385, CrO + 6 3.117525285940, 3.224450274809, 3.402925093227, 3.531550065061, CrO + 7 3.623200307239, 3.706700276977, 3.805550202132, 3.878774852105, CrO + 8 3.938049925131, 3.995149916736, 4.074749837124, 4.165524876662, CrO + 9 4.218424922685, 4.271225254261, 4.338899910028, 4.404449821495, CrO + A 4.446975106199, 4.485774830574, 4.543749811773, 4.592849818334, CrO + B 4.652575156321, 4.710999880844, 4.781475041192, 4.852524955801, CrO + C 5.004349967038, 5.196775080746, 5.320774865842, 5.438299866181, CrO + D 5.611975074365, 5.803474978461, 5.920999915439, 5.969275114709, CrO + E 6.000000000000, 6*0.0D+00/ CrO + DATA K_CrO/ 070820 + 1 -3.22929855D-05, 5.50632345D-02, 1.35292601D-01, 3.40273664D-01, CrO + 2 8.41962585D-01, 1.99353477D+00, 3.14664172D+00, 4.21428900D+00, CrO + 3 4.81441683D+00, 5.34658700D+00, 6.20339847D+00, 6.93046905D+00, CrO + 4 7.52609400D+00, 7.95366047D+00, 8.34914229D+00, 8.68556333D+00, CrO + 5 8.96993617D+00, 9.52665408D+00, 9.76455371D+00, 9.97084532D+00, CrO + 6 1.01014522D+01, 1.02120976D+01, 1.03839557D+01, 1.05174906D+01, CrO + 7 1.06257431D+01, 1.07373047D+01, 1.08928583D+01, 1.10320056D+01, CrO + 8 1.11628731D+01, 1.13043186D+01, 1.15223858D+01, 1.17906165D+01, CrO + 9 1.19533473D+01, 1.21218899D+01, 1.23557719D+01, 1.26173489D+01, CrO + A 1.28114528D+01, 1.30045903D+01, 1.33131072D+01, 1.35820381D+01, CrO + B 1.39051543D+01, 1.42079362D+01, 1.45493642D+01, 1.48653721D+01, CrO + C 1.54523424D+01, 1.60571446D+01, 1.63862242D+01, 1.66659625D+01, CrO + D 1.70369343D+01, 1.74047820D+01, 1.76156838D+01, 1.76998333D+01, CrO + E 1.77527435D+01, 6*0.0D+00/ CrO + DATA TK_MnO/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019724970292, MnO + 2 1.050425105283, 1.129200099072, 1.223174845946, 1.329799929532, MnO + 3 1.403700169282, 1.476599929596, 1.610400147334, 1.774725087413, MnO + 4 1.919450060017, 2.023599843908, 2.132874775569, 2.233649902416, MnO + 5 2.334125182113, 2.538900148588, 2.700399894314, 2.889600265232, MnO + 6 3.077825301431, 3.328900113494, 3.410850014519, 3.496875281942, MnO + 7 3.584975048578, 3.669800019093, 3.790099961011, 3.845100253467, MnO + 8 3.902575133052, 3.964325013249, 4.020325418707, 4.105049558994, MnO + 9 4.184875399314, 4.240399878022, 4.287725333302, 4.351550128209, MnO + A 4.401224882452, 4.443424947071, 4.483599902366, 4.540524885996, MnO + B 4.603824732951, 4.653549985148, 4.705925121265, 4.773724820637, MnO + C 4.842449744496, 4.993725087596, 5.191199840615, 5.314499657260, MnO + D 5.434475323374, 5.647425038330, 5.809550336930, 5.928725030555, MnO + E 5.972074911334, 6.000000000000, 5*0.0D+00/ MnO + DATA K_MnO/ 070820 + 1 -2.28676108D-05, 5.52093665D-02, 1.36282716D-01, 3.42565461D-01, MnO + 2 8.48353128D-01, 2.00769343D+00, 3.16730414D+00, 4.24519000D+00, MnO + 3 4.87221314D+00, 5.41163268D+00, 6.23697959D+00, 7.03306944D+00, MnO + 4 7.59787980D+00, 7.94973163D+00, 8.28244934D+00, 8.56259062D+00, MnO + 5 8.81995953D+00, 9.28221330D+00, 9.58878763D+00, 9.88552803D+00, MnO + 6 1.01225669D+01, 1.03696088D+01, 1.04373677D+01, 1.05038026D+01, MnO + 7 1.05699251D+01, 1.06381081D+01, 1.07654795D+01, 1.08462802D+01, MnO + 8 1.09513917D+01, 1.10897807D+01, 1.12371100D+01, 1.14920161D+01, MnO + 9 1.17556751D+01, 1.19480241D+01, 1.21188856D+01, 1.23672361D+01, MnO + A 1.25833818D+01, 1.27867246D+01, 1.29963481D+01, 1.33120540D+01, MnO + B 1.36715696D+01, 1.39486656D+01, 1.42287699D+01, 1.45686307D+01, MnO + C 1.48853138D+01, 1.54904166D+01, 1.61273803D+01, 1.64607013D+01, MnO + D 1.67504494D+01, 1.72043497D+01, 1.75140242D+01, 1.77281187D+01, MnO + E 1.78037834D+01, 1.78519857D+01, 5*0.0D+00/ MnO + DATA TK_FeO/ 070820 + 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020074975856, FeO + 2 1.051324955161, 1.131525150993, 1.227899954204, 1.336700074900, FeO + 3 1.409249829071, 1.481875069175, 1.622599936272, 1.776150117749, FeO + 4 1.930049826220, 2.064999592864, 2.215250113188, 2.337499629623, FeO + 5 2.458800238503, 2.584250168693, 2.794549968538, 2.941524908528, FeO + 6 3.107625064084, 3.205224972775, 3.302324799749, 3.528749945511, FeO + 7 3.701875201837, 3.829774963730, 3.959925059537, 4.063649811150, FeO + 8 4.133975019992, 4.197575221985, 4.241175042971, 4.282975198240, FeO + 9 4.345550180432, 4.400399699415, 4.442400080380, 4.481974977557, FeO + A 4.537075293443, 4.602699924104, 4.659824891764, 4.719325113101, FeO + B 4.790574871616, 4.862725164086, 5.017824982684, 5.123500255997, FeO + C 5.237325148576, 5.366725131697, 5.498625233888, 5.641275130617, FeO + D 5.809050228514, 5.924400058561, 5.970575168592, 6.000000000000, FeO + E 7*0.0D+00/ FeO + DATA K_FeO/ 070820 + 1 1.03126664D-04, 5.62908003D-02, 1.38773404D-01, 3.49108486D-01, FeO + 2 8.63979801D-01, 2.04203810D+00, 3.22457854D+00, 4.31362633D+00, FeO + 3 4.92280981D+00, 5.45562861D+00, 6.31213660D+00, 7.04887493D+00, FeO + 4 7.64613948D+00, 8.09245677D+00, 8.53373510D+00, 8.86426631D+00, FeO + 5 9.17456874D+00, 9.47870160D+00, 9.94082893D+00, 1.02187623D+01, FeO + 6 1.04834373D+01, 1.06151771D+01, 1.07309982D+01, 1.09645009D+01, FeO + 7 1.11441358D+01, 1.13057355D+01, 1.15199986D+01, 1.17380366D+01, FeO + 8 1.19099568D+01, 1.20796686D+01, 1.22033021D+01, 1.23285700D+01, FeO + 9 1.25346803D+01, 1.27430199D+01, 1.29243530D+01, 1.31118417D+01, FeO + A 1.33923417D+01, 1.37379722D+01, 1.40339633D+01, 1.43281755D+01, FeO + B 1.46561447D+01, 1.49599291D+01, 1.55246717D+01, 1.58517027D+01, FeO + C 1.61630840D+01, 1.64770797D+01, 1.67642570D+01, 1.70476889D+01, FeO + D 1.73557175D+01, 1.75562758D+01, 1.76346109D+01, 1.76840325D+01, FeO + E 7*0.0D+00/ FeO + DATA TK_NiO/ 070820 + 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021550001986, NiO + 2 1.055049818759, 1.141199898656, 1.244849875204, 1.360900152895, NiO + 3 1.443025129018, 1.525850118500, 1.605300027865, 1.689625058374, NiO + 4 1.846774840064, 2.003299755280, 2.117575277863, 2.230149580211, NiO + 5 2.383950004652, 2.545899920294, 2.742175242886, 2.883924995149, NiO + 6 3.066924997475, 3.270275414922, 3.423974985836, 3.584875065627, NiO + 7 3.688874782085, 3.774724663282, 3.864899801256, 3.938974772132, NiO + 8 4.005425031312, 4.109024814613, 4.187000093496, 4.256074952126, NiO + 9 4.348750113659, 4.398474865720, 4.440699718885, 4.482450078949, NiO + A 4.540724849492, 4.607925019210, 4.668149681535, 4.730874723728, NiO + B 4.808925184884, 4.887249847757, 5.069974695235, 5.260400173624, NiO + C 5.383274862985, 5.498425264866, 5.660624985802, 5.813849777096, NiO + D 5.926124999240, 5.971375031388, 6.000000000000, 8*0.0D+00/ NiO + DATA K_NiO/ 070820 + 1 2.75411358D-05, 6.65540111D-02, 1.67675889D-01, 4.22926318D-01, NiO + 2 1.04312525D+00, 2.45122602D+00, 3.84424323D+00, 5.09491443D+00, NiO + 3 5.82370960D+00, 6.45330626D+00, 6.97518768D+00, 7.45722743D+00, NiO + 4 8.20608740D+00, 8.81962785D+00, 9.21288948D+00, 9.56622630D+00, NiO + 5 9.99981359D+00, 1.03968089D+01, 1.08041269D+01, 1.10580824D+01, NiO + 6 1.13479053D+01, 1.16275385D+01, 1.18110602D+01, 1.19766081D+01, NiO + 7 1.20677631D+01, 1.21341506D+01, 1.21993175D+01, 1.22557354D+01, NiO + 8 1.23155028D+01, 1.24416891D+01, 1.25726767D+01, 1.27185188D+01, NiO + 9 1.29704762D+01, 1.31426597D+01, 1.33131591D+01, 1.35023003D+01, NiO + A 1.37909167D+01, 1.41381553D+01, 1.44447874D+01, 1.47490141D+01, NiO + B 1.50997301D+01, 1.54195830D+01, 1.60551944D+01, 1.65911871D+01, NiO + C 1.68885772D+01, 1.71421509D+01, 1.74686865D+01, 1.77533017D+01, NiO + D 1.79512501D+01, 1.80290372D+01, 1.80777336D+01, 8*0.0D+00/ NiO + DATA TK_CuO/ 070820 + 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019649969137, CuO + 2 1.050225138643, 1.128850089166, 1.221824818753, 1.327699873002, CuO + 3 1.401800130390, 1.477699954869, 1.628025076895, 1.775450102022, CuO + 4 1.921950122405, 2.059950417985, 2.198475051059, 2.553600010081, CuO + 5 2.919374943695, 3.194374804573, 3.372225350943, 3.564074723965, CuO + 6 3.630824983321, 3.702825280622, 3.791074794844, 3.877974677688, CuO + 7 3.963674867263, 4.043899832126, 4.096375028204, 4.144900433330, CuO + 8 4.224850343076, 4.277350129256, 4.365649902864, 4.414725013972, CuO + 9 4.462899713586, 4.538125285975, 4.586899717412, 4.644750390938, CuO + A 4.705249980720, 4.779599800135, 4.854974546942, 5.018650168508, CuO + B 5.116950181148, 5.225825244788, 5.356674891008, 5.481999959403, CuO + C 5.639125159297, 5.806725020971, 5.923299826816, 5.970125245770, CuO + D 6.000000000000, 10*0.0D+00/ CuO + DATA K_CuO/ 070820 + 1 -4.63628251D-05, 5.32215039D-02, 1.30572392D-01, 3.29147244D-01, CuO + 2 8.15222791D-01, 1.93260924D+00, 3.04259397D+00, 4.08095690D+00, CuO + 3 4.69187824D+00, 5.23654990D+00, 6.12303097D+00, 6.80769008D+00, CuO + 4 7.36198744D+00, 7.80056698D+00, 8.17602248D+00, 8.90129769D+00, CuO + 5 9.38126967D+00, 9.62637583D+00, 9.75038426D+00, 9.87293877D+00, CuO + 6 9.91928208D+00, 9.97403764D+00, 1.00485387D+01, 1.01304881D+01, CuO + 7 1.02254906D+01, 1.03422819D+01, 1.04437358D+01, 1.05605167D+01, CuO + 8 1.08035735D+01, 1.09950751D+01, 1.13741918D+01, 1.16207908D+01, CuO + 9 1.18890149D+01, 1.23456927D+01, 1.26512432D+01, 1.30081011D+01, CuO + A 1.33646352D+01, 1.37716750D+01, 1.41469861D+01, 1.48423389D+01, CuO + B 1.51933469D+01, 1.55358069D+01, 1.58962865D+01, 1.62013795D+01, CuO + C 1.65431211D+01, 1.68721466D+01, 1.70856889D+01, 1.71687457D+01, CuO + D 1.72210375D+01, 10*0.0D+00/ CuO + DATA TK_GaO/ 070820 + 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, GaO + 2 1.051149984351, 1.131100142834, 1.227024934588, 1.335550058079, GaO + 3 1.409599839033, 1.483850116274, 1.628650087740, 1.779850215302, GaO + 4 1.932049873423, 2.062425000898, 2.192400103767, 2.375199973723, GaO + 5 2.527500137634, 2.622225355852, 2.709650110665, 2.918874838120, GaO + 6 3.075174848641, 3.231274803420, 3.467049792113, 3.678650002960, GaO + 7 3.763374984532, 3.853574778879, 3.924775141418, 3.984699698419, GaO + 8 4.037150308090, 4.079724980223, 4.120074887284, 4.181750010560, GaO + 9 4.246350197261, 4.297349664762, 4.365924964096, 4.422374674151, GaO + A 4.459300167257, 4.495274941392, 4.538900160257, 4.589325002848, GaO + B 4.653425007093, 4.718499934570, 4.780549849331, 4.838349803111, GaO + C 5.012074880478, 5.168874828493, 5.337574646676, 5.686650148799, GaO + D 5.884075028790, 5.954300045749, 6.000000000000, 8*0.0D+00/ GaO + DATA K_GaO/ 070820 + 1 -1.94709335D-05, 5.58261895D-02, 1.38459200D-01, 3.48749177D-01, GaO + 2 8.62570506D-01, 2.03963736D+00, 3.22004018D+00, 4.31008219D+00, GaO + 3 4.93321830D+00, 5.47754126D+00, 6.35404103D+00, 7.07484623D+00, GaO + 4 7.66361130D+00, 8.09353077D+00, 8.47318968D+00, 8.94606761D+00, GaO + 5 9.30134193D+00, 9.50979772D+00, 9.69439944D+00, 1.00982577D+01, GaO + 6 1.03555276D+01, 1.05715632D+01, 1.08285626D+01, 1.10010299D+01, GaO + 7 1.10580552D+01, 1.11167668D+01, 1.11710951D+01, 1.12341408D+01, GaO + 8 1.13122853D+01, 1.13960023D+01, 1.14927406D+01, 1.16684919D+01, GaO + 9 1.18779341D+01, 1.20567091D+01, 1.23198965D+01, 1.25649801D+01, GaO + A 1.27412139D+01, 1.29233348D+01, 1.31532446D+01, 1.34229329D+01, GaO + B 1.37587566D+01, 1.40816525D+01, 1.43688713D+01, 1.46182946D+01, GaO + C 1.52773408D+01, 1.57814311D+01, 1.62518007D+01, 1.70492032D+01, GaO + D 1.74274058D+01, 1.75536370D+01, 1.76339583D+01, 8*0.0D+00/ GaO + DATA TK_GeO/ 070820 + 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, GeO + 2 1.051949850910, 1.133150186585, 1.230975042970, 1.341050179254, GeO + 3 1.414899948077, 1.489724828419, 1.635900091130, 1.792650031889, GeO + 4 1.940700063886, 2.227449951548, 2.331725301778, 2.441124818589, GeO + 5 2.535249905930, 2.628574811467, 2.791574704244, 2.947525220080, GeO + 6 3.128349761543, 3.323899986250, 3.472449841861, 3.617850230537, GeO + 7 3.733174972990, 3.831250194112, 3.900649756323, 3.972849919983, GeO + 8 4.033525109479, 4.088824909849, 4.131699840616, 4.172099724225, GeO + 9 4.285649980955, 4.366925186758, 4.430425236180, 4.495449979376, GeO + A 4.545150072708, 4.596225052349, 4.657775212572, 4.719700194252, GeO + B 4.797724701481, 4.876074819983, 5.047149713587, 5.246250146978, GeO + C 5.373275299324, 5.492575297323, 5.655999939073, 5.810850285277, GeO + D 5.924975179701, 5.970925108565, 6.000000000000, 8*0.0D+00/ GeO + DATA K_GeO/ 070820 + 1 7.25266627D-05, 5.72367251D-02, 1.41816026D-01, 3.56664706D-01, GeO + 2 8.82111799D-01, 2.08308043D+00, 3.28846767D+00, 4.39176531D+00, GeO + 3 5.01113275D+00, 5.55771830D+00, 6.43821149D+00, 7.17868709D+00, GeO + 4 7.74665929D+00, 8.63562460D+00, 8.92449421D+00, 9.22221540D+00, GeO + 5 9.47648301D+00, 9.72572951D+00, 1.01449163D+01, 1.05110929D+01, GeO + 6 1.08756679D+01, 1.11949803D+01, 1.13954028D+01, 1.15659282D+01, GeO + 7 1.16842368D+01, 1.17662956D+01, 1.18073506D+01, 1.18325269D+01, GeO + 8 1.18467870D+01, 1.18686347D+01, 1.19020595D+01, 1.19524191D+01, GeO + 9 1.21956447D+01, 1.24518088D+01, 1.27037480D+01, 1.30081640D+01, GeO + A 1.32622621D+01, 1.35303572D+01, 1.38492355D+01, 1.41555731D+01, GeO + B 1.45138716D+01, 1.48411296D+01, 1.54538963D+01, 1.60304070D+01, GeO + C 1.63432929D+01, 1.66089745D+01, 1.69401789D+01, 1.72288736D+01, GeO + D 1.74304383D+01, 1.75094989D+01, 1.75589890D+01, 8*0.0D+00/ GeO + DATA TK_AsO/ 070820 + 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021800006415, AsO + 2 1.055724840334, 1.142999934875, 1.247324927563, 1.364074930224, AsO + 3 1.444675171442, 1.525875119088, 1.602649958288, 1.684524919748, AsO + 4 1.847724857216, 2.018925234113, 2.193924889577, 2.351975049095, AsO + 5 2.472649898998, 2.596624999588, 2.753174730986, 2.886399996794, AsO + 6 3.084275168639, 3.248700225447, 3.410800003653, 3.541699667840, AsO + 7 3.647649992352, 3.717124793120, 3.787900327050, 3.932999988249, AsO + 8 4.009475124577, 4.094400125338, 4.173274822238, 4.254099932435, AsO + 9 4.305750176967, 4.355324621449, 4.400474716054, 4.445849865637, AsO + A 4.490924963905, 4.536175094562, 4.607100002888, 4.690399677271, AsO + B 4.774774642934, 4.855399629374, 4.936550156068, 5.101550110298, AsO + C 5.302599786011, 5.500774884765, 5.650999819655, 5.825950005716, AsO + D 5.930950144821, 5.973099966781, 6.000000000000, 8*0.0D+00/ AsO + DATA K_AsO/ 070820 + 1 2.05017059D-05, 6.21866442D-02, 1.57350296D-01, 3.96758969D-01, AsO + 2 9.79035750D-01, 2.30066971D+00, 3.59958066D+00, 4.76652222D+00, AsO + 3 5.43217125D+00, 6.00968599D+00, 6.48445031D+00, 6.92778265D+00, AsO + 4 7.66272923D+00, 8.28457676D+00, 8.81712125D+00, 9.23366570D+00, AsO + 5 9.51590718D+00, 9.77224926D+00, 1.00427263D+01, 1.02262153D+01, AsO + 6 1.04334572D+01, 1.05645584D+01, 1.06732984D+01, 1.07581656D+01, AsO + 7 1.08340300D+01, 1.08900901D+01, 1.09523439D+01, 1.10836101D+01, AsO + 8 1.11427236D+01, 1.11937482D+01, 1.12358295D+01, 1.12985891D+01, AsO + 9 1.13659545D+01, 1.14624508D+01, 1.15842439D+01, 1.17415847D+01, AsO + A 1.19292837D+01, 1.21410967D+01, 1.24967155D+01, 1.29154259D+01, AsO + B 1.33150826D+01, 1.36652398D+01, 1.39856897D+01, 1.45490551D+01, AsO + C 1.51101606D+01, 1.55699678D+01, 1.58771494D+01, 1.62047519D+01, AsO + D 1.63902678D+01, 1.64629329D+01, 1.65088373D+01, 8*0.0D+00/ AsO + DATA TK_SeO/ 070820 + 1 1.000000000000, 1.003200061096, 1.008000195974, 1.020424982056, SeO + 2 1.052199809209, 1.133875205406, 1.231000043672, 1.341325183193, SeO + 3 1.415624963749, 1.490624793095, 1.632950184032, 1.788049914782, SeO + 4 1.952249844297, 2.093249899431, 2.245499985415, 2.388349988442, SeO + 5 2.525274680236, 2.745725043650, 2.889175175470, 3.025499731572, SeO + 6 3.152650137798, 3.314974587663, 3.431500050466, 3.668524763217, SeO + 7 3.893250092716, 3.977524967583, 4.063474842553, 4.146100268659, SeO + 8 4.225600275550, 4.276224887627, 4.327700303544, 4.377299618318, SeO + 9 4.425725062353, 4.476000207968, 4.531450050648, 4.583425288670, SeO + A 4.659574930887, 4.740849951642, 4.815599714817, 4.888975124616, SeO + B 5.063999745356, 5.261574971082, 5.493700099475, 5.646125259735, SeO + C 5.817975049020, 5.927399788748, 5.971749967073, 6.000000000000, SeO + D 11*0.0D+00/ SeO + DATA K_SeO/ 070820 + 1 3.33692606D-06, 5.87300880D-02, 1.46072144D-01, 3.68090352D-01, SeO + 2 9.10162304D-01, 2.14931313D+00, 3.37647185D+00, 4.51000393D+00, SeO + 3 5.14777922D+00, 5.70765255D+00, 6.58407632D+00, 7.32877324D+00, SeO + 4 7.94720933D+00, 8.37971368D+00, 8.77553639D+00, 9.09865783D+00, SeO + 5 9.37365360D+00, 9.75261962D+00, 9.96215141D+00, 1.01409384D+01, SeO + 6 1.02939582D+01, 1.04710455D+01, 1.05843128D+01, 1.07775379D+01, SeO + 7 1.09094338D+01, 1.09424982D+01, 1.09693764D+01, 1.10010108D+01, SeO + 8 1.10626145D+01, 1.11344337D+01, 1.12451543D+01, 1.13946971D+01, SeO + 9 1.15835582D+01, 1.18201577D+01, 1.21153618D+01, 1.24079356D+01, SeO + A 1.28358797D+01, 1.32671664D+01, 1.36307777D+01, 1.39557558D+01, SeO + B 1.46170115D+01, 1.52134992D+01, 1.57787855D+01, 1.60981231D+01, SeO + C 1.64260457D+01, 1.66222158D+01, 1.66995668D+01, 1.67482761D+01, SeO + D 11*0.0D+00/ SeO + DATA TK_BrO/ 070820 + 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, BrO + 2 1.051149984351, 1.131200144754, 1.225699912478, 1.332949996459, BrO + 3 1.406774900203, 1.481150047986, 1.626225036832, 1.779450203860, BrO + 4 1.944400150867, 2.107775013028, 2.269450339558, 2.499924994313, BrO + 5 2.595750147192, 2.709525130167, 2.861474957079, 3.057849958124, BrO + 6 3.191624917663, 3.342724787512, 3.492875255185, 3.627924665914, BrO + 7 3.746250146932, 3.864549859042, 3.964300007634, 4.056600033923, BrO + 8 4.135500152420, 4.212249662766, 4.259250062171, 4.307374903160, BrO + 9 4.356174792699, 4.403325019859, 4.452200276237, 4.511150036372, BrO + A 4.564549666045, 4.602474962526, 4.641800034508, 4.723475064290, BrO + B 4.798774925893, 4.872250385175, 5.047174709416, 5.147650022676, BrO + C 5.253774848789, 5.377599614551, 5.490649905759, 5.643825199972, BrO + D 5.814099736632, 5.925925032259, 5.971150069976, 6.000000000000, BrO + E 7*0.0D+00/ BrO + DATA K_BrO/ 070820 + 1 -4.94384444D-05, 5.59126248D-02, 1.38717795D-01, 3.49445452D-01, BrO + 2 8.64333231D-01, 2.04517939D+00, 3.21178101D+00, 4.29523928D+00, BrO + 3 4.92086755D+00, 5.46988314D+00, 6.35347146D+00, 7.08671629D+00, BrO + 4 7.72130347D+00, 8.24575536D+00, 8.69333090D+00, 9.22533277D+00, BrO + 5 9.40700073D+00, 9.59061708D+00, 9.78543982D+00, 9.97306033D+00, BrO + 6 1.00766268D+01, 1.01832647D+01, 1.02840616D+01, 1.03700146D+01, BrO + 7 1.04396671D+01, 1.05032321D+01, 1.05534053D+01, 1.06007327D+01, BrO + 8 1.06507789D+01, 1.07306648D+01, 1.08130947D+01, 1.09393241D+01, BrO + 9 1.11201225D+01, 1.13469241D+01, 1.16294301D+01, 1.20152971D+01, BrO + A 1.23850535D+01, 1.26485813D+01, 1.29167018D+01, 1.34434528D+01, BrO + B 1.38846814D+01, 1.42730516D+01, 1.50491023D+01, 1.54172376D+01, BrO + C 1.57584317D+01, 1.61076244D+01, 1.63907331D+01, 1.67337996D+01, BrO + D 1.70758742D+01, 1.72844944D+01, 1.73660820D+01, 1.74174049D+01, BrO + E 7*0.0D+00/ BrO + DATA TK_RbO/ 070820 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019849972217, RbO + 2 1.050725055242, 1.130175125075, 1.224074872996, 1.330524945370, RbO + 3 1.404975195781, 1.480850039218, 1.630525123778, 1.784699829958, RbO + 4 1.865624799522, 1.943350137699, 2.053775037998, 2.162050297909, RbO + 5 2.308250051538, 2.460349970403, 2.596375041760, 2.747975341807, RbO + 6 2.934300268105, 3.074399908559, 3.193199994832, 3.309825371884, RbO + 7 3.417574564067, 3.515375267674, 3.610449750325, 3.655774890447, RbO + 8 3.693924888641, 3.784499923987, 3.827575325513, 3.869150037047, RbO + 9 3.985824833454, 4.041524700118, 4.099150209510, 4.167699593918, RbO + A 4.234099810536, 4.295125046953, 4.350825241396, 4.392875006767, RbO + B 4.435175386445, 4.494999881704, 4.566199837207, 4.620274930156, RbO + C 4.682699927661, 4.747200351051, 4.812375026423, 4.939974577509, RbO + D 5.151975023489, 5.283900024529, 5.409749883318, 5.593774996289, RbO + E 5.791099776283, 5.915899803397, 5.967249782410, 6.000000000000, RbO + F 3*0.0D+00/ RbO + DATA K_RbO/ 070820 + 1 2.08854408D-06, 5.60337400D-02, 1.37625136D-01, 3.46935692D-01, RbO + 2 8.58636961D-01, 2.03378565D+00, 3.19742950D+00, 4.27827131D+00, RbO + 3 4.91243082D+00, 5.47420919D+00, 6.38380941D+00, 7.11700012D+00, RbO + 4 7.44241694D+00, 7.72570697D+00, 8.08800031D+00, 8.40371174D+00, RbO + 5 8.76942890D+00, 9.07010908D+00, 9.27031016D+00, 9.43207146D+00, RbO + 6 9.57560639D+00, 9.66252696D+00, 9.72927017D+00, 9.79159880D+00, RbO + 7 9.84850638D+00, 9.90283830D+00, 9.96546422D+00, 1.00036343D+01, RbO + 8 1.00436351D+01, 1.01893836D+01, 1.02945640D+01, 1.04205094D+01, RbO + 9 1.08628582D+01, 1.10895517D+01, 1.13183158D+01, 1.15763130D+01, RbO + A 1.18123590D+01, 1.20250163D+01, 1.22274801D+01, 1.23937833D+01, RbO + B 1.25774499D+01, 1.28653820D+01, 1.32354599D+01, 1.35199942D+01, RbO + C 1.38384905D+01, 1.41486358D+01, 1.44394298D+01, 1.49444760D+01, RbO + D 1.56283158D+01, 1.59814444D+01, 1.62812804D+01, 1.66723799D+01, RbO + E 1.70485840D+01, 1.72707779D+01, 1.73595474D+01, 1.74154748D+01, RbO + F 3*0.0D+00/ RbO + DATA TK_SrO/ 070820 + 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, SrO + 2 1.051674896780, 1.132525170361, 1.228899983430, 1.337850097467, SrO + 3 1.415674964851, 1.494624883848, 1.647325018169, 1.805499850659, SrO + 4 1.961625086552, 2.056150114025, 2.146800144956, 2.298099793933, SrO + 5 2.499500065833, 2.677499768976, 2.934300268105, 3.047399674462, SrO + 6 3.161350125443, 3.270375398329, 3.395200425915, 3.483124981491, SrO + 7 3.543624772889, 3.599375246846, 3.737325136908, 3.814349696002, SrO + 8 3.893075055530, 3.974750333188, 4.046324847216, 4.116150013755, SrO + 9 4.181150110851, 4.244599974846, 4.300300158806, 4.349175200881, SrO + A 4.388975130845, 4.430225270433, 4.466499912476, 4.500799874784, SrO + B 4.576750167253, 4.636999895779, 4.699424914511, 4.770650336076, SrO + C 4.843024846707, 4.986224905698, 5.188599825295, 5.316824959971, SrO + D 5.438149892855, 5.611399956792, 5.800100176096, 5.919625004249, SrO + E 5.968750004278, 6.000000000000, 5*0.0D+00/ SrO + DATA K_SrO/ 070820 + 1 5.10648529D-05, 5.57715859D-02, 1.38434519D-01, 3.48688520D-01, SrO + 2 8.62292896D-01, 2.03851223D+00, 3.20910835D+00, 4.28877980D+00, SrO + 3 4.93272341D+00, 5.49777699D+00, 6.39214651D+00, 7.11661476D+00, SrO + 4 7.69693896D+00, 8.00298658D+00, 8.27189040D+00, 8.67559911D+00, SrO + 5 9.13324660D+00, 9.46448924D+00, 9.83397119D+00, 9.96310412D+00, SrO + 6 1.00759924D+01, 1.01667997D+01, 1.02380047D+01, 1.02550291D+01, SrO + 7 1.02497314D+01, 1.02373959D+01, 1.02299009D+01, 1.02792143D+01, SrO + 8 1.03925200D+01, 1.05798473D+01, 1.07873476D+01, 1.10084891D+01, SrO + 9 1.12181843D+01, 1.14228323D+01, 1.16066824D+01, 1.17788524D+01, SrO + A 1.19323877D+01, 1.21079671D+01, 1.22767272D+01, 1.24469037D+01, SrO + B 1.28446545D+01, 1.31621141D+01, 1.34786213D+01, 1.38162787D+01, SrO + C 1.41311132D+01, 1.46749669D+01, 1.52993999D+01, 1.56311422D+01, SrO + D 1.59121968D+01, 1.62730685D+01, 1.66284715D+01, 1.68396320D+01, SrO + E 1.69240590D+01, 1.69771547D+01, 5*0.0D+00/ SrO + DATA TK_YO/ 070820 + 1 1.000000000000, 1.003300063665, 1.008300198593, 1.021224996228, YO + 2 1.054224799183, 1.139049851978, 1.240799769663, 1.354950022862, YO + 3 1.431899863658, 1.508775195714, 1.659324816617, 1.820550205317, YO + 4 1.978124960474, 2.102599946633, 2.225200358078, 2.333725252997, YO + 5 2.436500149370, 2.547849742910, 2.727774911710, 2.874925021710, YO + 6 3.032925199813, 3.214074955239, 3.355424624611, 3.483624894986, YO + 7 3.624850007616, 3.686025257641, 3.749650047148, 3.816324859551, YO + 8 3.878074699490, 4.002499571355, 4.072125158219, 4.136774932311, YO + 9 4.197300192363, 4.257249749584, 4.348300021305, 4.385050212354, YO + A 4.425850041807, 4.490899958490, 4.555050297252, 4.615649912058, YO + B 4.693549944341, 4.777300097904, 4.863050107414, 4.947625213704, YO + C 5.156425037977, 5.346749981471, 5.521975115159, 5.720175259184, YO + D 5.868675110711, 5.949674870307, 6.000000000000, 8*0.0D+00/ YO + DATA K_YO/ 070820 + 1 -5.05871344D-05, 6.06045761D-02, 1.51696837D-01, 3.82760867D-01, YO + 2 9.44988759D-01, 2.22454526D+00, 3.49299798D+00, 4.64112214D+00, YO + 3 5.28423909D+00, 5.84129880D+00, 6.73675040D+00, 7.48561716D+00, YO + 4 8.07753937D+00, 8.47970863D+00, 8.83748200D+00, 9.13232766D+00, YO + 5 9.39770367D+00, 9.67115885D+00, 1.00751342D+01, 1.03619147D+01, YO + 6 1.06226519D+01, 1.08665879D+01, 1.10242629D+01, 1.11542890D+01, YO + 7 1.13103389D+01, 1.13918160D+01, 1.14885446D+01, 1.16019038D+01, YO + 8 1.17144173D+01, 1.19459825D+01, 1.20700339D+01, 1.21788528D+01, YO + 9 1.22760619D+01, 1.23723634D+01, 1.25421884D+01, 1.26293403D+01, YO + A 1.27444216D+01, 1.29692980D+01, 1.32288875D+01, 1.34896206D+01, YO + B 1.38238368D+01, 1.41656377D+01, 1.44901663D+01, 1.47846322D+01, YO + C 1.54152641D+01, 1.58940864D+01, 1.62757084D+01, 1.66598954D+01, YO + D 1.69253146D+01, 1.70643546D+01, 1.71491235D+01, 8*0.0D+00/ YO + DATA TK_ZrO/ 070820 + 1 1.000000000000, 1.003400066234, 1.008625201431, 1.022025010401, ZrO + 2 1.056299858713, 1.144324968085, 1.250275025735, 1.368799857013, ZrO + 3 1.451124831212, 1.532099872441, 1.605575031711, 1.679974836832, ZrO + 4 1.772100037808, 1.862575163998, 1.946600210092, 2.032100180928, ZrO + 5 2.205650059449, 2.292049611799, 2.384175050943, 2.456825321165, ZrO + 6 2.526149860112, 2.662325339877, 2.762249841266, 2.858699872877, ZrO + 7 3.141950007976, 3.297474664563, 3.450199836194, 3.631474874030, ZrO + 8 3.770000465942, 3.916924652944, 4.041424717935, 4.125724869008, ZrO + 9 4.207575447221, 4.282200216280, 4.355749707074, 4.393400119035, ZrO + A 4.432574896812, 4.491925180508, 4.553299943333, 4.610099683973, ZrO + B 4.687999928338, 4.769725387012, 4.852075031631, 4.932349910983, ZrO + C 5.153300011100, 5.327550336073, 5.513399995448, 5.662700359085, ZrO + D 5.843149861223, 5.937000077389, 6.000000000000, 8*0.0D+00/ ZrO + DATA K_ZrO/ 070820 + 1 5.20902245D-05, 6.59484242D-02, 1.66284940D-01, 4.18580276D-01, ZrO + 2 1.03231990D+00, 2.42067755D+00, 3.79003349D+00, 5.01419195D+00, ZrO + 3 5.71355628D+00, 6.30453847D+00, 6.77171493D+00, 7.18904961D+00, ZrO + 4 7.64209191D+00, 8.03196234D+00, 8.35541411D+00, 8.65419098D+00, ZrO + 5 9.19068542D+00, 9.43234657D+00, 9.67648176D+00, 9.86002874D+00, ZrO + 6 1.00269268D+01, 1.03227408D+01, 1.05036078D+01, 1.06456597D+01, ZrO + 7 1.09328833D+01, 1.10659466D+01, 1.12105260D+01, 1.14082007D+01, ZrO + 8 1.15789753D+01, 1.17754010D+01, 1.19456352D+01, 1.20571285D+01, ZrO + 9 1.21615019D+01, 1.22609823D+01, 1.23832311D+01, 1.24643723D+01, ZrO + A 1.25664723D+01, 1.27557221D+01, 1.29844976D+01, 1.32104944D+01, ZrO + B 1.35210401D+01, 1.38319663D+01, 1.41236148D+01, 1.43866501D+01, ZrO + C 1.50166995D+01, 1.54366698D+01, 1.58301578D+01, 1.61165309D+01, ZrO + D 1.64380424D+01, 1.65975967D+01, 1.67024765D+01, 8*0.0D+00/ ZrO + DATA TK_NbO/ 070820 + 1 1.000000000000, 1.003525069446, 1.009025204922, 1.023050037546, NbO + 2 1.058924928636, 1.151475133127, 1.262049890916, 1.384800217435, NbO + 3 1.483200102391, 1.584875046960, 1.675575097244, 1.765474880327, NbO + 4 1.854799999087, 1.941000074411, 2.024749652827, 2.110824845939, NbO + 5 2.295275033842, 2.470050244112, 2.785674992032, 2.939649645729, NbO + 6 3.119674925678, 3.241500090262, 3.353199846549, 3.527100072700, NbO + 7 3.635825074084, 3.736700007879, 3.843524947714, 3.943549948349, NbO + 8 4.061625152509, 4.140425268814, 4.226950051189, 4.291299723974, NbO + 9 4.350825241396, 4.392875006767, 4.435775290495, 4.492775258486, NbO + A 4.547499676004, 4.601325166728, 4.676374966655, 4.754875092118, NbO + B 4.827550317634, 4.903624961918, 5.000549909409, 5.120074906776, NbO + C 5.298299828383, 5.478624768987, 5.649574677799, 5.818574947239, NbO + D 5.928274935664, 5.972149898471, 6.000000000000, 8*0.0D+00/ NbO + DATA K_NbO/ 070820 + 1 -8.56402403D-05, 6.02340793D-02, 1.53455714D-01, 3.86360685D-01, NbO + 2 9.51987387D-01, 2.23154660D+00, 3.47698354D+00, 4.57791471D+00, NbO + 3 5.29512996D+00, 5.91735475D+00, 6.39387335D+00, 6.81166426D+00, NbO + 4 7.18785772D+00, 7.52488673D+00, 7.83489847D+00, 8.14023616D+00, NbO + 5 8.76096838D+00, 9.31441865D+00, 1.02134576D+01, 1.05873459D+01, NbO + 6 1.09631857D+01, 1.11821215D+01, 1.13619635D+01, 1.16186882D+01, NbO + 7 1.17785612D+01, 1.19344002D+01, 1.21095874D+01, 1.22812008D+01, NbO + 8 1.24862362D+01, 1.26195762D+01, 1.27622950D+01, 1.28731958D+01, NbO + 9 1.29924153D+01, 1.30945967D+01, 1.32189290D+01, 1.34155692D+01, NbO + A 1.36294622D+01, 1.38510473D+01, 1.41593242D+01, 1.44662153D+01, NbO + B 1.47309684D+01, 1.49879997D+01, 1.52885067D+01, 1.56236806D+01, NbO + C 1.60654884D+01, 1.64582105D+01, 1.67932310D+01, 1.70988953D+01, NbO + D 1.72875144D+01, 1.73612826D+01, 1.74076804D+01, 8*0.0D+00/ NbO + DATA TK_InO/ 070820 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020249978956, InO + 2 1.051774880100, 1.132775176851, 1.229249993659, 1.338900130064, InO + 3 1.415374958236, 1.492999838940, 1.641799912593, 1.786924884056, InO + 4 1.945625178587, 2.104499626704, 2.254124943116, 2.480299589565, InO + 5 2.633599943036, 2.777825088227, 2.950524924154, 3.111775033493, InO + 6 3.276800003067, 3.436450174788, 3.550175167703, 3.659524929423, InO + 7 3.748275282728, 3.838949928404, 3.909549920683, 3.965400092408, InO + 8 4.016375119568, 4.061475175652, 4.104799582017, 4.166124777685, InO + 9 4.231249804282, 4.306600033745, 4.351400151627, 4.397475033109, InO + A 4.439849596710, 4.481249822800, 4.538075294085, 4.604299652243, InO + B 4.658950028694, 4.715725034432, 4.785399930545, 4.856074775518, InO + C 5.011774929871, 5.114624834606, 5.224625294791, 5.357400045752, InO + D 5.480974738253, 5.647724987848, 5.804175129305, 5.922499658273, InO + E 5.969975261950, 6.000000000000, 5*0.0D+00/ InO + DATA K_InO/ 070820 + 1 3.66685867D-06, 5.71333060D-02, 1.41221159D-01, 3.55093403D-01, InO + 2 8.78701616D-01, 2.07667610D+00, 3.26720719D+00, 4.36978945D+00, InO + 3 5.01189144D+00, 5.57674641D+00, 6.46575236D+00, 7.15054868D+00, InO + 4 7.75960217D+00, 8.27138653D+00, 8.68977917D+00, 9.22648755D+00, InO + 5 9.52842504D+00, 9.77199417D+00, 1.00292196D+01, 1.02555206D+01, InO + 6 1.04792935D+01, 1.06799771D+01, 1.08088036D+01, 1.09205120D+01, InO + 7 1.10031373D+01, 1.10838842D+01, 1.11521193D+01, 1.12184711D+01, InO + 8 1.12962027D+01, 1.13826862D+01, 1.14820895D+01, 1.16460122D+01, InO + 9 1.18408709D+01, 1.20869595D+01, 1.22477939D+01, 1.24305284D+01, InO + A 1.26173177D+01, 1.28166820D+01, 1.31098938D+01, 1.34618267D+01, InO + B 1.37467592D+01, 1.40295365D+01, 1.43533489D+01, 1.46545416D+01, InO + C 1.52297561D+01, 1.55541091D+01, 1.58626876D+01, 1.61938491D+01, InO + D 1.64710171D+01, 1.68103573D+01, 1.71028274D+01, 1.73121428D+01, InO + E 1.73938873D+01, 1.74450157D+01, 5*0.0D+00/ InO + DATA TK_SnO/ 070820 + 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, SnO + 2 1.052274796699, 1.134075210598, 1.232425083706, 1.343225076987, SnO + 3 1.417375002339, 1.491924815300, 1.636949914709, 1.791525007424, SnO + 4 1.948775016776, 2.085749918706, 2.223700103726, 2.484024822754, SnO + 5 2.575574944152, 2.664924974877, 2.798724926889, 2.897450047552, SnO + 6 2.988974936205, 3.074974814634, 3.276649971522, 3.371250153009, SnO + 7 3.468499929682, 3.580550045370, 3.689649657183, 3.870174929165, SnO + 8 3.925850051391, 3.983874835020, 4.038175270647, 4.088124757832, SnO + 9 4.165724843670, 4.271750170731, 4.360949854041, 4.393150065574, SnO + A 4.429200136692, 4.486249932644, 4.546174899678, 4.601475140093, SnO + B 4.676324975391, 4.755350060156, 4.826275062760, 4.896675176040, SnO + C 5.058175023571, 5.260675126220, 5.494324989559, 5.648074929190, SnO + D 5.819724752160, 5.928024882946, 5.971999924197, 6.000000000000, SnO + E 7*0.0D+00/ SnO + DATA K_SnO/ 070820 + 1 -1.00408683D-04, 5.64198857D-02, 1.40918484D-01, 3.54603959D-01, SnO + 2 8.77213394D-01, 2.07216862D+00, 3.26809151D+00, 4.36319180D+00, SnO + 3 4.97611183D+00, 5.51307575D+00, 6.37614768D+00, 7.10024854D+00, SnO + 4 7.69673083D+00, 8.13864621D+00, 8.53137269D+00, 9.16099099D+00, SnO + 5 9.35154909D+00, 9.52462225D+00, 9.76831325D+00, 9.94467976D+00, SnO + 6 1.01109677D+01, 1.02709668D+01, 1.06483608D+01, 1.08170694D+01, SnO + 7 1.09802476D+01, 1.11536139D+01, 1.13063663D+01, 1.15155961D+01, SnO + 8 1.15661994D+01, 1.16130996D+01, 1.16559356D+01, 1.17005467D+01, SnO + 9 1.17944861D+01, 1.19937061D+01, 1.22380445D+01, 1.23480722D+01, SnO + A 1.24868241D+01, 1.27379988D+01, 1.30317453D+01, 1.33138619D+01, SnO + B 1.36903275D+01, 1.40643831D+01, 1.43738019D+01, 1.46559516D+01, SnO + C 1.52188958D+01, 1.57941135D+01, 1.63358899D+01, 1.66461869D+01, SnO + D 1.69644919D+01, 1.71544727D+01, 1.72297676D+01, 1.72772286D+01, SnO + E 7*0.0D+00/ SnO + DATA TK_SbO/ 070820 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021124994457, SbO + 2 1.053949792804, 1.138449836308, 1.238899939495, 1.351949960683, SbO + 3 1.431524854166, 1.512249868005, 1.589750160313, 1.672650147571, SbO + 4 1.751925048940, 1.838225096291, 1.920275082256, 2.002124644612, SbO + 5 2.110824845939, 2.219975244087, 2.323550065287, 2.426025034460, SbO + 6 2.665824826955, 2.845900103365, 3.025524736961, 3.208825221727, SbO + 7 3.336749750103, 3.460649929362, 3.564249694108, 3.639550232183, SbO + 8 3.711949721091, 3.863924962230, 3.942000029412, 4.021700190763, SbO + 9 4.096450016033, 4.192375075522, 4.325074819961, 4.373375265577, SbO + A 4.425500099335, 4.482150014912, 4.541449717164, 4.597349860193, SbO + B 4.676974861820, 4.762099865934, 4.833450314974, 4.902700117076, SbO + C 5.064149721079, 5.258474915563, 5.380275075279, 5.496700236204, SbO + D 5.651099840963, 5.822350183278, 5.929000088544, 5.972374859882, SbO + E 6.000000000000, 6*0.0D+00/ SbO + DATA K_SbO/ 070820 + 1 -1.09978781D-04, 6.00260149D-02, 1.51030547D-01, 3.80551091D-01, SbO + 2 9.39453251D-01, 2.21398914D+00, 3.46814559D+00, 4.60957033D+00, SbO + 3 5.27620985D+00, 5.85908507D+00, 6.34517781D+00, 6.79940333D+00, SbO + 4 7.18163431D+00, 7.55092961D+00, 7.86566602D+00, 8.15127742D+00, SbO + 5 8.49554989D+00, 8.80863952D+00, 9.08016578D+00, 9.32643590D+00, SbO + 6 9.81828330D+00, 1.01092736D+01, 1.03314973D+01, 1.04926915D+01, SbO + 7 1.05760084D+01, 1.06466849D+01, 1.07080183D+01, 1.07577252D+01, SbO + 8 1.08101995D+01, 1.09252599D+01, 1.09777856D+01, 1.10242022D+01, SbO + 9 1.10689378D+01, 1.11556093D+01, 1.14024552D+01, 1.15457166D+01, SbO + A 1.17387571D+01, 1.19914085D+01, 1.22900581D+01, 1.25856646D+01, SbO + B 1.30025606D+01, 1.34207727D+01, 1.37425783D+01, 1.40294401D+01, SbO + C 1.46105632D+01, 1.51803485D+01, 1.54844313D+01, 1.57470722D+01, SbO + D 1.60638357D+01, 1.63851617D+01, 1.65739506D+01, 1.66488150D+01, SbO + E 1.66959949D+01, 6*0.0D+00/ SbO + DATA TK_TeO/ 070820 + 1 1.000000000000, 1.003275063022, 1.008250198157, 1.021049993128, TeO + 2 1.053774788744, 1.138024825208, 1.237900110214, 1.350399924790, TeO + 3 1.429249799996, 1.509350210542, 1.585225054598, 1.666724998666, TeO + 4 1.828874883259, 1.995049896347, 2.132574709906, 2.266525095792, TeO + 5 2.483849849373, 2.575324890795, 2.674950172732, 2.843324904073, TeO + 6 3.039100121875, 3.285149890759, 3.448949972040, 3.611750019950, TeO + 7 3.749550064281, 3.857725040924, 3.946449989037, 4.032425266990, TeO + 8 4.114974782576, 4.193599926252, 4.253849875491, 4.315499682268, TeO + 9 4.368400155424, 4.422649685471, 4.479099703675, 4.538850168368, TeO + A 4.595425188993, 4.677624796891, 4.764150154823, 4.834875067125, TeO + B 4.902125067774, 5.068374972202, 5.247500414753, 5.482325029524, TeO + C 5.643850205320, 5.825424897495, 5.929725241425, 5.972674875875, TeO + D 6.000000000000, 10*0.0D+00/ TeO + DATA K_TeO/ 070820 + 1 2.66093730D-05, 6.31542766D-02, 1.58207401D-01, 3.98205390D-01, TeO + 2 9.83082491D-01, 2.31665379D+00, 3.62491954D+00, 4.81612406D+00, TeO + 3 5.50855417D+00, 6.11458351D+00, 6.61328202D+00, 7.08135142D+00, TeO + 4 7.85210212D+00, 8.48543644D+00, 8.92881238D+00, 9.30787045D+00, TeO + 5 9.82287281D+00, 1.00015985D+01, 1.01707545D+01, 1.04026790D+01, TeO + 6 1.06075915D+01, 1.08105871D+01, 1.09362612D+01, 1.10650359D+01, TeO + 7 1.11775574D+01, 1.12634899D+01, 1.13278153D+01, 1.13842915D+01, TeO + 8 1.14413484D+01, 1.15171895D+01, 1.16060198D+01, 1.17387372D+01, TeO + 9 1.18952281D+01, 1.21017027D+01, 1.23632792D+01, 1.26772114D+01, TeO + A 1.29900751D+01, 1.34401928D+01, 1.38839397D+01, 1.42167978D+01, TeO + B 1.45081508D+01, 1.51340493D+01, 1.56866889D+01, 1.62757144D+01, TeO + C 1.66202787D+01, 1.69692475D+01, 1.71567973D+01, 1.72319376D+01, TeO + D 1.72791924D+01, 10*0.0D+00/ TeO + DATA TK_IO/ 070820 + 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, IO + 2 1.051149984351, 1.131225145233, 1.225874915398, 1.333325006259, IO + 3 1.408749814840, 1.485000140835, 1.635725120534, 1.791950017106, IO + 4 1.948025147598, 2.058300067163, 2.170325004050, 2.283100169194, IO + 5 2.387024885242, 2.731099783481, 2.966449912193, 3.117225234726, IO + 6 3.263224966159, 3.402325127683, 3.536550175392, 3.673174784178, IO + 7 3.826375093982, 3.916424733235, 4.010200205095, 4.052699803360, IO + 8 4.094925235596, 4.176000028740, 4.222624865585, 4.270225413364, IO + 9 4.320924894099, 4.387649837586, 4.430075296123, 4.470250237233, IO + A 4.558300043735, 4.631874794431, 4.707000345097, 4.789450061049, IO + B 4.873425278332, 5.034749900797, 5.140550244430, 5.248950169233, IO + C 5.378399783753, 5.499075164190, 5.660875040310, 5.812649971324, IO + D 5.925700069404, 5.971200061401, 6.000000000000, 8*0.0D+00/ IO + DATA K_IO/ 070820 + 1 5.43079989D-05, 5.55856645D-02, 1.37754004D-01, 3.46863610D-01, IO + 2 8.57814617D-01, 2.03007486D+00, 3.18966182D+00, 4.26678678D+00, IO + 3 4.90016170D+00, 5.45630319D+00, 6.35838341D+00, 7.08966628D+00, IO + 4 7.68103833D+00, 8.04114648D+00, 8.37056851D+00, 8.67127309D+00, IO + 5 8.92325151D+00, 9.59082244D+00, 9.90268597D+00, 1.00415900D+01, IO + 6 1.01376438D+01, 1.02059803D+01, 1.02622095D+01, 1.03172245D+01, IO + 7 1.03768900D+01, 1.04091141D+01, 1.04422908D+01, 1.04602364D+01, IO + 8 1.04837084D+01, 1.05648314D+01, 1.06496812D+01, 1.07766616D+01, IO + 9 1.09604297D+01, 1.12742722D+01, 1.15111603D+01, 1.17569681D+01, IO + A 1.23373653D+01, 1.28256496D+01, 1.32970733D+01, 1.37693158D+01, IO + B 1.41995795D+01, 1.48976055D+01, 1.52795921D+01, 1.56221841D+01, IO + C 1.59804210D+01, 1.62759946D+01, 1.66296348D+01, 1.69294898D+01, IO + D 1.71384832D+01, 1.72198951D+01, 1.72707348D+01, 8*0.0D+00/ IO + DATA TK_BaO/ 070820 + 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020474982942, BaO + 2 1.052349784189, 1.134275215789, 1.231375054207, 1.341725188923, BaO + 3 1.417174997929, 1.492849834795, 1.638999846197, 1.787949911813, BaO + 4 1.950374809966, 2.112925113844, 2.271400217200, 2.566374876665, BaO + 5 2.707725410984, 2.854699582285, 3.027600145967, 3.160349907496, BaO + 6 3.230349606298, 3.294700015080, 3.439249711871, 3.503249733031, BaO + 7 3.564474655722, 3.653774945646, 3.717199779755, 3.800500103570, BaO + 8 3.881599844904, 3.945124714911, 4.010700121106, 4.083350315283, BaO + 9 4.175025190904, 4.229599594958, 4.282775233272, 4.344950261137, BaO + A 4.409599922778, 4.450599930698, 4.490874953075, 4.543324714446, BaO + B 4.602899890121, 4.668124676063, 4.730599661762, 4.804525210048, BaO + C 4.880150108568, 5.037625368096, 5.242325275974, 5.372350396672, BaO + D 5.493975051112, 5.646125259735, 5.813424845885, 5.925850044640, BaO + E 5.971150069976, 6.000000000000, 5*0.0D+00/ BaO + DATA K_BaO/ 070820 + 1 -1.09506415D-04, 5.60790447D-02, 1.40082075D-01, 3.52938358D-01, BaO + 2 8.73263860D-01, 2.06282408D+00, 3.23785845D+00, 4.32525940D+00, BaO + 3 4.94666381D+00, 5.48862142D+00, 6.35208267D+00, 7.04741544D+00, BaO + 4 7.66208934D+00, 8.17775953D+00, 8.61246865D+00, 9.27257052D+00, BaO + 5 9.52331397D+00, 9.74316739D+00, 9.95644805D+00, 1.00937859D+01, BaO + 6 1.01600838D+01, 1.02204065D+01, 1.03785644D+01, 1.04721134D+01, BaO + 7 1.05790671D+01, 1.07572448D+01, 1.08882003D+01, 1.10536175D+01, BaO + 8 1.12095003D+01, 1.13354703D+01, 1.14728205D+01, 1.16317901D+01, BaO + 9 1.18363132D+01, 1.19600667D+01, 1.20863352D+01, 1.22517088D+01, BaO + A 1.24605762D+01, 1.26180615D+01, 1.27907361D+01, 1.30350667D+01, BaO + B 1.33248206D+01, 1.36398532D+01, 1.39287983D+01, 1.42482920D+01, BaO + C 1.45484159D+01, 1.50934543D+01, 1.56733532D+01, 1.59868303D+01, BaO + D 1.62522745D+01, 1.65563153D+01, 1.68648636D+01, 1.70613703D+01, BaO + E 1.71386475D+01, 1.71873710D+01, 5*0.0D+00/ BaO + DATA TK_LaO/ 070820 + 1 1.000000000000, 1.003325064307, 1.008400199466, 1.021475000657, LaO + 2 1.054899814841, 1.140749890456, 1.243799845100, 1.359925136124, LaO + 3 1.439075032064, 1.519499955070, 1.673225159758, 1.825324833607, LaO + 4 1.986825163577, 2.157325251862, 2.325324886143, 2.709475137967, LaO + 5 2.842874809743, 2.997675395424, 3.106224803265, 3.220925107134, LaO + 6 3.371975300191, 3.474575289851, 3.560300355728, 3.640175300050, LaO + 7 3.812924934824, 3.911775234444, 4.016175151123, 4.104449640224, LaO + 8 4.198974981193, 4.278849933028, 4.361349938855, 4.396600184450, LaO + 9 4.433775152953, 4.491850164263, 4.554050103313, 4.611349956152, LaO + A 4.690174629372, 4.772150086249, 4.851725090643, 4.926949862108, LaO + B 5.162500370248, 5.342974828247, 5.525749792744, 5.842474720399, LaO + C 5.936875098098, 6.000000000000, 13*0.0D+00/ LaO + DATA K_LaO/ 070820 + 1 1.16672090D-04, 6.11923204D-02, 1.53582226D-01, 3.87099203D-01, LaO + 2 9.55672838D-01, 2.24677670D+00, 3.52465468D+00, 4.68300467D+00, LaO + 3 5.33665952D+00, 5.90979862D+00, 6.80501094D+00, 7.50127973D+00, LaO + 4 8.10276627D+00, 8.63566242D+00, 9.08828063D+00, 9.93226949D+00, LaO + 5 1.01843608D+01, 1.04638308D+01, 1.06574230D+01, 1.08626887D+01, LaO + 6 1.11296819D+01, 1.13026482D+01, 1.14390341D+01, 1.15596567D+01, LaO + 7 1.18122408D+01, 1.19617937D+01, 1.21249182D+01, 1.22611167D+01, LaO + 8 1.23997536D+01, 1.25168719D+01, 1.26631464D+01, 1.27432177D+01, LaO + 9 1.28430353D+01, 1.30305775D+01, 1.32635723D+01, 1.34918844D+01, LaO + A 1.38054780D+01, 1.41158271D+01, 1.43962727D+01, 1.46424297D+01, LaO + B 1.53107695D+01, 1.57401216D+01, 1.61221485D+01, 1.67023885D+01, LaO + C 1.68625262D+01, 1.69674130D+01, 13*0.0D+00/ LaO + DATA TK_TbO/ 070820 + 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020824989142, TbO + 2 1.053224775986, 1.136399997666, 1.231425055612, 1.349049894125, TbO + 3 1.485325148605, 1.632500171230, 1.790174976667, 1.949999803099, TbO + 4 2.049125004732, 2.144150271258, 2.235324741096, 2.321575046406, TbO + 5 2.422849753439, 2.626349778918, 2.762624825754, 2.898149926733, TbO + 6 3.049550086370, 3.226500137323, 3.373975174732, 3.609774694761, TbO + 7 3.694199841495, 3.782725229114, 3.893275098029, 4.015625237899, TbO + 8 4.111549995955, 4.179850271647, 4.244674962341, 4.296699776413, TbO + 9 4.349850339412, 4.406425041717, 4.448675022311, 4.490374844774, TbO + A 4.544024874750, 4.604349643747, 4.675500119539, 4.746375173790, TbO + B 4.818599939745, 4.889350205470, 5.063024903159, 5.269875423181, TbO + C 5.508774959634, 5.814799623333, 5.926549929076, 6.000000000000, TbO + D 11*0.0D+00/ TbO + DATA K_TbO/ 070820 + 1 -5.44220075D-06, 6.65055628D-02, 1.65908350D-01, 4.18271558D-01, TbO + 2 1.03331822D+00, 2.43271723D+00, 3.76193223D+00, 5.08952090D+00, TbO + 3 6.29074597D+00, 7.28992292D+00, 8.11906354D+00, 8.79005710D+00, TbO + 4 9.15033680D+00, 9.46964478D+00, 9.75963231D+00, 1.00231145D+01, TbO + 5 1.03202458D+01, 1.08674838D+01, 1.11869888D+01, 1.14663125D+01, TbO + 6 1.17419755D+01, 1.20367691D+01, 1.22797352D+01, 1.27026857D+01, TbO + 7 1.28731791D+01, 1.30661269D+01, 1.33259238D+01, 1.36261448D+01, TbO + 8 1.38587040D+01, 1.40192288D+01, 1.41699079D+01, 1.42952499D+01, TbO + 9 1.44363175D+01, 1.46124309D+01, 1.47661500D+01, 1.49356844D+01, TbO + A 1.51724301D+01, 1.54489841D+01, 1.57699358D+01, 1.60714406D+01, TbO + B 1.63551377D+01, 1.66099153D+01, 1.71510386D+01, 1.76785988D+01, TbO + C 1.81873956D+01, 1.87498853D+01, 1.89404107D+01, 1.90627216D+01, TbO + D 11*0.0D+00/ TbO + DATA TK_LuO/ 070820 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021099994014, LuO + 2 1.053924792224, 1.138274831737, 1.239099905351, 1.353199987545, LuO + 3 1.431674857962, 1.510500147459, 1.662899928364, 1.815425074418, LuO + 4 1.972799867309, 2.115024761292, 2.255100113773, 2.365124808793, LuO + 5 2.513475010776, 2.633524927002, 2.773299916599, 2.914175089488, LuO + 6 3.020575361669, 3.126099823240, 3.334025201434, 3.525049618944, LuO + 7 3.654574805196, 3.746675238248, 3.832325424061, 3.887274840630, LuO + 8 3.945424776977, 4.005724982731, 4.078275212702, 4.126999664670, LuO + 9 4.180400236215, 4.230349603536, 4.276875027235, 4.352749937501, LuO + A 4.385750095792, 4.420424991508, 4.460999881082, 4.499550084735, LuO + B 4.548674923465, 4.604549609764, 4.678099898736, 4.752149649977, LuO + C 4.827850272072, 4.903949907403, 5.097199896773, 5.270750321682, LuO + D 5.478474795288, 5.640050344713, 5.824749850276, 5.930125279073, LuO + E 5.972799902612, 6.000000000000, 5*0.0D+00/ LuO + DATA K_LuO/ 070820 + 1 2.17245974D-05, 6.03374781D-02, 1.51613786D-01, 3.81376520D-01, LuO + 2 9.41964989D-01, 2.21821442D+00, 3.48062408D+00, 4.63422904D+00, LuO + 3 5.29250082D+00, 5.86391152D+00, 6.76783063D+00, 7.47779676D+00, LuO + 4 8.07320553D+00, 8.53023920D+00, 8.92606773D+00, 9.20605016D+00, LuO + 5 9.54432985D+00, 9.78627474D+00, 1.00355609D+01, 1.02601795D+01, LuO + 6 1.04188658D+01, 1.05704357D+01, 1.08536389D+01, 1.10917315D+01, LuO + 7 1.12430593D+01, 1.13524321D+01, 1.14642549D+01, 1.15454373D+01, LuO + 8 1.16415905D+01, 1.17521641D+01, 1.18957092D+01, 1.19951828D+01, LuO + 9 1.21049093D+01, 1.22084855D+01, 1.23084291D+01, 1.24926046D+01, LuO + A 1.25873894D+01, 1.26999111D+01, 1.28492809D+01, 1.30070580D+01, LuO + B 1.32239882D+01, 1.34806785D+01, 1.38160037D+01, 1.41369444D+01, LuO + C 1.44419002D+01, 1.47243037D+01, 1.53450559D+01, 1.58088012D+01, LuO + D 1.62812254D+01, 1.66053528D+01, 1.69448403D+01, 1.71280658D+01, LuO + E 1.72006139D+01, 1.72464224D+01, 5*0.0D+00/ LuO + DATA TK_HfO/ 070820 + 1 1.000000000000, 1.003350064949, 1.008525200558, 1.021800006415, HfO + 2 1.055724840334, 1.142899932369, 1.247499931181, 1.365199787128, HfO + 3 1.446275211577, 1.527750164814, 1.604275003499, 1.685449937708, HfO + 4 1.843150097006, 2.004750069537, 2.158275156188, 2.316549902105, HfO + 5 2.455550042911, 2.648349887825, 2.782950192001, 2.924300040965, HfO + 6 3.048374840318, 3.168324709238, 3.306625027976, 3.470625147196, HfO + 7 3.639850296188, 3.763249957841, 3.972674881924, 4.061150225794, HfO + 8 4.155074745076, 4.206300203511, 4.257824772545, 4.374375093935, HfO + 9 4.408800059247, 4.445449780104, 4.498825204833, 4.558600108560, HfO + A 4.611024885385, 4.690724746459, 4.771125256964, 4.847349856472, HfO + B 4.926724902153, 5.031099977491, 5.163200254669, 5.517199988947, HfO + C 5.767224965056, 5.911675206509, 5.965350094489, 6.000000000000, HfO + D 11*0.0D+00/ HfO + DATA K_HfO/ 070820 + 1 -9.07281938D-05, 6.49240214D-02, 1.64444723D-01, 4.14795111D-01, HfO + 2 1.02355854D+00, 2.40308586D+00, 3.76239469D+00, 4.98710974D+00, HfO + 3 5.68217531D+00, 6.28249619D+00, 6.77202801D+00, 7.22635123D+00, HfO + 4 7.96145225D+00, 8.57108637D+00, 9.05990426D+00, 9.49780823D+00, HfO + 5 9.83780600D+00, 1.02468986D+01, 1.04918211D+01, 1.07197146D+01, HfO + 6 1.09045436D+01, 1.10792848D+01, 1.12848261D+01, 1.15379478D+01, HfO + 7 1.18066538D+01, 1.20062859D+01, 1.23372644D+01, 1.24640252D+01, HfO + 8 1.25858981D+01, 1.26481682D+01, 1.27114243D+01, 1.28949457D+01, HfO + 9 1.29724403D+01, 1.30708169D+01, 1.32419108D+01, 1.34621123D+01, HfO + A 1.36672392D+01, 1.39799279D+01, 1.42818520D+01, 1.45502496D+01, HfO + B 1.48108953D+01, 1.51267317D+01, 1.54883508D+01, 1.62965798D+01, HfO + C 1.67707591D+01, 1.70226173D+01, 1.71133141D+01, 1.71711783D+01, HfO + D 11*0.0D+00/ HfO + DATA TK_TaO/ 070820 + 1 1.000000000000, 1.003325064307, 1.008400199466, 1.021450000214, TaO + 2 1.054824813101, 1.140624888178, 1.243374832914, 1.359225123958, TaO + 3 1.438725028084, 1.519749960749, 1.595449794365, 1.675950031939, TaO + 4 1.830674935323, 1.988400029782, 2.127899642331, 2.268700184274, TaO + 5 2.401024826985, 2.565399671836, 2.700474910552, 2.963049744924, TaO + 6 3.080199984925, 3.219200085275, 3.425250162738, 3.566699933133, TaO + 7 3.673599878446, 3.838299794606, 3.985649794273, 4.092974826068, TaO + 8 4.192800053611, 4.262999909653, 4.356074772552, 4.389125164044, TaO + 9 4.426399951407, 4.490599893510, 4.551199996199, 4.609524743924, TaO + A 4.687275050349, 4.766600072827, 4.865899963081, 5.016000165698, TaO + B 5.155899930651, 5.412975313517, 5.724675328947, 5.892424941760, TaO + C 5.957950390509, 6.000000000000, 13*0.0D+00/ TaO + DATA K_TaO/ 070820 + 1 1.92152675D-04, 5.95246854D-02, 1.49280090D-01, 3.75723170D-01, TaO + 2 9.27426978D-01, 2.18199561D+00, 3.42212439D+00, 4.54856986D+00, TaO + 3 5.18914218D+00, 5.75253923D+00, 6.21108769D+00, 6.63928831D+00, TaO + 4 7.32919257D+00, 7.90394584D+00, 8.33910618D+00, 8.72789632D+00, TaO + 5 9.05622193D+00, 9.41992662D+00, 9.68422488D+00, 1.01270805D+01, TaO + 6 1.03070790D+01, 1.05158326D+01, 1.08259952D+01, 1.10434189D+01, TaO + 7 1.12102952D+01, 1.14724884D+01, 1.17117197D+01, 1.18822903D+01, TaO + 8 1.20334909D+01, 1.21400857D+01, 1.23081153D+01, 1.23842737D+01, TaO + 9 1.24847765D+01, 1.26947656D+01, 1.29252620D+01, 1.31601859D+01, TaO + A 1.34716462D+01, 1.37732123D+01, 1.41208878D+01, 1.45880160D+01, TaO + B 1.49718638D+01, 1.55792629D+01, 1.61946152D+01, 1.64904740D+01, TaO + C 1.66016111D+01, 1.66718868D+01, 13*0.0D+00/ TaO + DATA TK_WO/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019749970677, WO + 2 1.050450101113, 1.129250100487, 1.219299914780, 1.331099956820, WO + 3 1.458299993012, 1.598849865520, 1.747074941200, 1.895399986873, WO + 4 1.983050087078, 2.066975013813, 2.226025209017, 2.536625202956, WO + 5 2.625349942116, 2.717549757312, 2.894025251811, 2.994125040949, WO + 6 3.095550177244, 3.241049995558, 3.318574926560, 3.397999941746, WO + 7 3.488350031877, 3.572025125787, 3.680200263458, 3.797474664426, WO + 8 3.871575218792, 3.945349761461, 4.054600220387, 4.148274905727, WO + 9 4.208750250838, 4.264375204694, 4.347599877644, 4.400849799253, WO + A 4.444799717300, 4.484399766180, 4.546249887017, 4.596749962676, WO + B 4.654424831530, 4.712074696931, 4.780349807847, 4.848900139028, WO + C 4.996725245386, 5.196024921292, 5.321249967502, 5.437500008443, WO + D 5.610574788100, 5.800325137870, 5.919599998740, 5.968750004278, WO + E 6.000000000000, 6*0.0D+00/ WO + DATA K_WO/ 070820 + 1 7.87313775D-05, 5.58763475D-02, 1.37778966D-01, 3.46597830D-01, WO + 2 8.57501224D-01, 2.02876979D+00, 3.15506509D+00, 4.29916494D+00, WO + 3 5.33440403D+00, 6.23201274D+00, 6.97723159D+00, 7.57974411D+00, WO + 4 7.88800815D+00, 8.15799745D+00, 8.61677304D+00, 9.36381477D+00, WO + 5 9.54860147D+00, 9.73187950D+00, 1.00820291D+01, 1.02983034D+01, WO + 6 1.05369897D+01, 1.08984601D+01, 1.10889431D+01, 1.12766768D+01, WO + 7 1.14792039D+01, 1.16582646D+01, 1.18866246D+01, 1.21471043D+01, WO + 8 1.23256297D+01, 1.25152272D+01, 1.28118157D+01, 1.30707314D+01, WO + 9 1.32367074D+01, 1.33904657D+01, 1.36377255D+01, 1.38213915D+01, WO + A 1.39943711D+01, 1.41664557D+01, 1.44569108D+01, 1.47019493D+01, WO + B 1.49781128D+01, 1.52423601D+01, 1.55349736D+01, 1.58053234D+01, WO + C 1.63151036D+01, 1.68782288D+01, 1.71799420D+01, 1.74343284D+01, WO + D 1.77795814D+01, 1.81260774D+01, 1.83320928D+01, 1.84149916D+01, WO + E 1.84671814D+01, 6*0.0D+00/ WO + DATA TK_PtO/ 070820 + 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021525001543, PtO + 2 1.055024817960, 1.141074896378, 1.245099881572, 1.361425161918, PtO + 3 1.440450055711, 1.519774961317, 1.594349894877, 1.675025193024, PtO + 4 1.752850073160, 1.837700080887, 1.916549989624, 1.997099937310, PtO + 5 2.126099803413, 2.276149872806, 2.407600248850, 2.530499825422, PtO + 6 2.682474890049, 2.833025363069, 2.969750216683, 3.144650392044, PtO + 7 3.322475225662, 3.476275170613, 3.615124809337, 3.853649767075, PtO + 8 3.946725045931, 4.047074719791, 4.135950074734, 4.223375026537, PtO + 9 4.283300141312, 4.353099878152, 4.397125093645, 4.445549801487, PtO + A 4.494125029877, 4.544324943451, 4.620049880193, 4.710724927892, PtO + B 4.798849941923, 4.877074647453, 4.956225202026, 5.121800280593, PtO + C 5.302399780594, 5.486900068122, 5.647275063876, 5.832475445121, PtO + D 5.932499892590, 5.973725100465, 6.000000000000, 8*0.0D+00/ PtO + DATA K_PtO/ 070820 + 1 2.85343308D-05, 6.56664119D-02, 1.65438600D-01, 4.16814507D-01, PtO + 2 1.02881592D+00, 2.41704939D+00, 3.79701557D+00, 5.03413013D+00, PtO + 3 5.72828192D+00, 6.32893711D+00, 6.82041518D+00, 7.28584611D+00, PtO + 4 7.68097714D+00, 8.06279925D+00, 8.38052998D+00, 8.67528483D+00, PtO + 5 9.09772636D+00, 9.53041074D+00, 9.87162830D+00, 1.01684714D+01, PtO + 6 1.05132520D+01, 1.08281278D+01, 1.10838483D+01, 1.13627869D+01, PtO + 7 1.15943588D+01, 1.17619124D+01, 1.18955137D+01, 1.20907013D+01, PtO + 8 1.21515768D+01, 1.22125254D+01, 1.22740805D+01, 1.23564760D+01, PtO + 9 1.24358901D+01, 1.25680830D+01, 1.26824103D+01, 1.28405748D+01, PtO + A 1.30312595D+01, 1.32533000D+01, 1.36108969D+01, 1.40372209D+01, PtO + B 1.44264406D+01, 1.47451003D+01, 1.50416380D+01, 1.55857063D+01, PtO + C 1.60824095D+01, 1.65128941D+01, 1.68427143D+01, 1.71889710D+01, PtO + D 1.73651403D+01, 1.74360577D+01, 1.74808078D+01, 8*0.0D+00/ PtO + DATA TK_PbO/ 070820 + 1 1.000000000000, 1.003275063022, 1.008200197720, 1.020899990471, PbO + 2 1.053399780046, 1.137049887656, 1.236275149517, 1.348124873285, PbO + 3 1.426799880389, 1.506500147494, 1.581499946440, 1.661874899376, PbO + 4 1.819675185081, 1.985900148795, 2.152025060983, 2.318624927757, PbO + 5 2.531975153706, 2.762674836976, 3.051524935170, 3.147924964926, PbO + 6 3.244524953428, 3.391550085079, 3.452500326064, 3.517274960140, PbO + 7 3.606524864730, 3.701950217602, 3.789000144243, 3.850000369506, PbO + 8 3.912350360854, 4.043699788452, 4.095300202661, 4.146575188164, PbO + 9 4.267975035674, 4.354799589885, 4.387124866831, 4.423924954602, PbO + A 4.484799698086, 4.545400030506, 4.602225006917, 4.674024994197, PbO + B 4.751524752387, 4.821124936717, 4.891000172016, 5.049225034677, PbO + C 5.257224751818, 5.494874892834, 5.647724987848, 5.817100043415, PbO + D 5.927049846531, 5.971599992799, 6.000000000000, 8*0.0D+00/ PbO + DATA K_PbO/ 070820 + 1 -5.58271313D-05, 5.75613202D-02, 1.43455814D-01, 3.60887278D-01, PbO + 2 8.91664539D-01, 2.10394619D+00, 3.29784756D+00, 4.39005591D+00, PbO + 3 5.02954977D+00, 5.58946929D+00, 6.04903255D+00, 6.48146090D+00, PbO + 4 7.19059103D+00, 7.79589725D+00, 8.30527150D+00, 8.74695913D+00, PbO + 5 9.22547638D+00, 9.63677895D+00, 1.00163683D+01, 1.01169295D+01, PbO + 6 1.02087885D+01, 1.03431055D+01, 1.04021633D+01, 1.04696739D+01, PbO + 7 1.05695422D+01, 1.06738509D+01, 1.07500250D+01, 1.07870540D+01, PbO + 8 1.08129063D+01, 1.08660913D+01, 1.09058028D+01, 1.09647824D+01, PbO + 9 1.11926591D+01, 1.14377408D+01, 1.15506023D+01, 1.16953116D+01, PbO + A 1.19706597D+01, 1.22766571D+01, 1.25747121D+01, 1.29452286D+01, PbO + B 1.33214606D+01, 1.36327275D+01, 1.39194973D+01, 1.44833681D+01, PbO + C 1.50833377D+01, 1.56377505D+01, 1.59470885D+01, 1.62619963D+01, PbO + D 1.64552741D+01, 1.65316642D+01, 1.65798614D+01, 8*0.0D+00/ PbO + DATA TK_BiO/ 070820 + 1 1.000000000000, 1.003300063665, 1.008300198593, 1.021199995786, BiO + 2 1.054199798603, 1.139099853284, 1.240174755632, 1.354025004194, BiO + 3 1.437500014154, 1.523050053168, 1.604450008368, 1.689775063675, BiO + 4 1.847449851441, 2.015425269199, 2.191874991276, 2.362525176422, BiO + 5 2.519325317172, 2.671724784829, 2.833575268123, 3.035374919371, BiO + 6 3.183275050302, 3.326125051561, 3.435825274725, 3.543499746079, BiO + 7 3.681400060686, 3.822800168125, 3.915649857686, 4.012124881738, BiO + 8 4.103674769110, 4.200099826433, 4.274899641596, 4.343549967559, BiO + 9 4.388650058914, 4.434600329050, 4.482275041594, 4.548249833958, BiO + A 4.606624896672, 4.689074747619, 4.775074620932, 4.846250047361, BiO + B 4.915799833599, 5.074224942945, 5.263349990872, 5.497825357797, BiO + C 5.651524931524, 5.822825161268, 5.929200130718, 5.972449847019, BiO + D 6.000000000000, 10*0.0D+00/ BiO + DATA K_BiO/ 070820 + 1 3.44630587D-05, 5.80474413D-02, 1.45174816D-01, 3.65777136D-01, BiO + 2 9.03715150D-01, 2.12967833D+00, 3.33782360D+00, 4.43837810D+00, BiO + 3 5.10609423D+00, 5.69230222D+00, 6.17430171D+00, 6.61479868D+00, BiO + 4 7.29559655D+00, 7.88748059D+00, 8.41140922D+00, 8.84704215D+00, BiO + 5 9.19162016D+00, 9.47652512D+00, 9.72856507D+00, 9.98045290D+00, BiO + 6 1.01294413D+01, 1.02490775D+01, 1.03248203D+01, 1.03848794D+01, BiO + 7 1.04426692D+01, 1.04864523D+01, 1.05120838D+01, 1.05434654D+01, BiO + 8 1.05899134D+01, 1.06762106D+01, 1.07857890D+01, 1.09349114D+01, BiO + 9 1.10664423D+01, 1.12317127D+01, 1.14348196D+01, 1.17543857D+01, BiO + A 1.20542416D+01, 1.24741399D+01, 1.28853245D+01, 1.31983005D+01, BiO + B 1.34797199D+01, 1.40391050D+01, 1.45873824D+01, 1.51428669D+01, BiO + C 1.54579588D+01, 1.57794353D+01, 1.59678400D+01, 1.60425400D+01, BiO + D 1.60896263D+01, 10*0.0D+00/ BiO + DATA TK_ThO/ 070820 + 1 1.000000000000, 1.003475068161, 1.008900203831, 1.022775028181, ThO + 2 1.058199912575, 1.149325082136, 1.259250198086, 1.381450146032, ThO + 3 1.466650183092, 1.552999789222, 1.634925240214, 1.723474871883, ThO + 4 1.807424908507, 1.898550052308, 1.985400140805, 2.075149852684, ThO + 5 2.230574673404, 2.381174929059, 2.666774670904, 2.776249880821, ThO + 6 2.882649728895, 3.108974832862, 3.227974883535, 3.351850079329, ThO + 7 3.467699757906, 3.546374845700, 3.624075148348, 3.701925212347, ThO + 8 3.778849938620, 3.901724982359, 4.026074856937, 4.104399648539, ThO + 9 4.180075290540, 4.246125149077, 4.310525317945, 4.350825241396, ThO + A 4.391075172319, 4.429675238980, 4.467399760730, 4.546349870136, ThO + B 4.615324843050, 4.694399798635, 4.769375314055, 4.846350030007, ThO + C 4.921124881384, 5.120274950117, 5.491775151893, 5.771450200415, ThO + D 5.912625357044, 5.965750028788, 6.000000000000, 8*0.0D+00/ ThO + DATA K_ThO/ 070820 + 1 -2.14854282D-04, 6.67984625D-02, 1.70425241D-01, 4.30101364D-01, ThO + 2 1.05958513D+00, 2.47982698D+00, 3.87416079D+00, 5.10434967D+00, ThO + 3 5.80612416D+00, 6.41339665D+00, 6.91031136D+00, 7.37693830D+00, ThO + 4 7.76475745D+00, 8.13792278D+00, 8.45675849D+00, 8.75609464D+00, ThO + 5 9.21758756D+00, 9.60951414D+00, 1.02243649D+01, 1.04177753D+01, ThO + 6 1.05866950D+01, 1.09133603D+01, 1.10882573D+01, 1.12811734D+01, ThO + 7 1.14649383D+01, 1.15824322D+01, 1.16843184D+01, 1.17667078D+01, ThO + 8 1.18273975D+01, 1.18901080D+01, 1.19300783D+01, 1.19507341D+01, ThO + 9 1.19706172D+01, 1.19923649D+01, 1.20273326D+01, 1.20634232D+01, ThO + A 1.21161126D+01, 1.21855832D+01, 1.22721042D+01, 1.25018790D+01, ThO + B 1.27324040D+01, 1.30024090D+01, 1.32499961D+01, 1.34905166D+01, ThO + C 1.37102787D+01, 1.42362068D+01, 1.50434696D+01, 1.55530439D+01, ThO + D 1.57913766D+01, 1.58788370D+01, 1.59346934D+01, 8*0.0D+00/ ThO + DATA TK_BOp/ 070820 + 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019974974142, BO+ + 2 1.051050001031, 1.130850138034, 1.225974917066, 1.334450035660, BO+ + 3 1.407124841818, 1.480225020952, 1.620324895695, 1.766599906419, BO+ + 4 1.925050173062, 2.096125079577, 2.274574693722, 2.453400180917, BO+ + 5 2.622550407062, 2.758924996269, 2.998450263616, 3.153974907224, BO+ + 6 3.325874994315, 3.575724961143, 3.700349881280, 3.809525307154, BO+ + 7 3.897874964956, 3.985574777482, 4.122050310311, 4.210050033495, BO+ + 8 4.253074698967, 4.294074866773, 4.372925342816, 4.432599902149, BO+ + 9 4.489174907989, 4.565824759719, 4.641175139855, 4.743975051009, BO+ + A 4.829874964532, 4.909699897269, 4.989924788978, 5.152200071511, BO+ + B 5.292074603109, 5.460474975701, 5.625374932272, 5.816424897984, BO+ + C 5.926674908440, 5.971450018525, 6.000000000000, 12*0.0D+00/ BO+ + DATA K_BOp/ 070820 + 1 -5.95227759D-05, 5.69652180D-02, 1.40894840D-01, 3.55189309D-01, BO+ + 2 8.79020956D-01, 2.07862552D+00, 3.27439636D+00, 4.38761692D+00, BO+ + 3 5.01284086D+00, 5.56158467D+00, 6.43302628D+00, 7.15282107D+00, BO+ + 4 7.78226500D+00, 8.34584346D+00, 8.84726248D+00, 9.28548398D+00, BO+ + 5 9.65411211D+00, 9.92339171D+00, 1.03352930D+01, 1.05588125D+01, BO+ + 6 1.07676427D+01, 1.10126617D+01, 1.11163938D+01, 1.12017486D+01, BO+ + 7 1.12703069D+01, 1.13425970D+01, 1.14798976D+01, 1.15963825D+01, BO+ + 8 1.16650737D+01, 1.17407087D+01, 1.19280684D+01, 1.21214963D+01, BO+ + 9 1.23518016D+01, 1.27259539D+01, 1.31415032D+01, 1.37443510D+01, BO+ + A 1.42436247D+01, 1.46806837D+01, 1.50842996D+01, 1.57891942D+01, BO+ + B 1.62929585D+01, 1.68005551D+01, 1.72193299D+01, 1.76372738D+01, BO+ + C 1.78557517D+01, 1.79409548D+01, 1.79943742D+01, 12*0.0D+00/ BO+ + DATA TK_SiOp/ 070820 + 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020349980728, SiO+ + 2 1.052024838399, 1.133200187883, 1.225124902883, 1.340625173166, SiO+ + 3 1.476599929596, 1.620674901750, 1.780675102703, 1.945575176972, SiO+ + 4 2.035875040072, 2.129850058963, 2.219550155428, 2.303299949533, SiO+ + 5 2.538350244203, 2.824899827755, 2.946174950146, 3.071625035378, SiO+ + 6 3.318224982711, 3.556500057840, 3.901925024412, 4.002724618945, SiO+ + 7 4.104549623593, 4.188574827144, 4.231174787554, 4.271400226417, SiO+ + 8 4.378299757766, 4.426474939079, 4.473049962477, 4.520150448264, SiO+ + 9 4.577425310978, 4.637124875424, 4.679600220351, 4.723275021477, SiO+ + A 4.809300264628, 4.882499679505, 4.953475180725, 5.109974654953, SiO+ + B 5.280574850357, 5.462799697219, 5.630699988782, 5.823400068374, SiO+ + C 5.929225135990, 5.972449847019, 6.000000000000, 12*0.0D+00/ SiO+ + DATA K_SiOp/ 070820 + 1 8.64151662D-06, 5.72248628D-02, 1.41881069D-01, 3.57354429D-01, SiO+ + 2 8.84052534D-01, 2.08556520D+00, 3.22566080D+00, 4.39172116D+00, SiO+ + 3 5.47178100D+00, 6.36163156D+00, 7.13462445D+00, 7.77772391D+00, SiO+ + 4 8.08957918D+00, 8.39592223D+00, 8.67620675D+00, 8.92890154D+00, SiO+ + 5 9.58733394D+00, 1.02673715D+01, 1.05096803D+01, 1.07308892D+01, SiO+ + 6 1.10846062D+01, 1.13439415D+01, 1.16372017D+01, 1.17168947D+01, SiO+ + 7 1.18006757D+01, 1.18785249D+01, 1.19251466D+01, 1.19774787D+01, SiO+ + 8 1.21936666D+01, 1.23492221D+01, 1.25412593D+01, 1.27729904D+01, SiO+ + 9 1.30908442D+01, 1.34424498D+01, 1.36940328D+01, 1.39477241D+01, SiO+ + A 1.44204797D+01, 1.47883947D+01, 1.51143569D+01, 1.57373256D+01, SiO+ + B 1.62951667D+01, 1.67877909D+01, 1.71739915D+01, 1.75627570D+01, SiO+ + C 1.77590902D+01, 1.78366578D+01, 1.78854130D+01, 12*0.0D+00/ SiO+ + DATA TK_POp/ 070820 + 1 1.000000000000, 1.003525069446, 1.009075205359, 1.023200042655, PO+ + 2 1.059274936389, 1.151950144686, 1.261849922709, 1.383200191481, PO+ + 3 1.486650180281, 1.607200054434, 1.712525110930, 1.818600160569, PO+ + 4 1.897575032454, 1.976949936317, 2.143400120796, 2.264450224173, PO+ + 5 2.374650064526, 2.538275257242, 2.728199844177, 2.859349757698, PO+ + 6 2.997475419889, 3.154774768010, 3.301599921149, 3.613899956448, PO+ + 7 3.794424964217, 3.954649988113, 4.057724926774, 4.153325005335, PO+ + 8 4.196925112637, 4.239074941809, 4.282800228893, 4.323625027739, PO+ + 9 4.367300270256, 4.413375236849, 4.460000050117, 4.504500003075, PO+ + A 4.581850313862, 4.662725335157, 4.747675386582, 4.831425250303, PO+ + B 4.913325240920, 4.996275149036, 5.144525362535, 5.326175062267, PO+ + C 5.503599815207, 5.650699755730, 5.825474907802, 5.930700185503, PO+ + D 5.972999945391, 6.000000000000, 9*0.0D+00/ PO+ + DATA K_POp/ 070820 + 1 2.07595745D-04, 6.09604761D-02, 1.55699511D-01, 3.91895298D-01, PO+ + 2 9.64429125D-01, 2.25361856D+00, 3.49951668D+00, 4.59682870D+00, PO+ + 3 5.35439088D+00, 6.08142855D+00, 6.61599731D+00, 7.09005302D+00, PO+ + 4 7.41511959D+00, 7.72542957D+00, 8.33812393D+00, 8.75708552D+00, PO+ + 5 9.11926675D+00, 9.61839430D+00, 1.01285010D+01, 1.04316962D+01, PO+ + 6 1.07067687D+01, 1.09686860D+01, 1.11711434D+01, 1.15116577D+01, PO+ + 7 1.16834510D+01, 1.18340096D+01, 1.19307849D+01, 1.20207617D+01, PO+ + 8 1.20632111D+01, 1.21072092D+01, 1.21593338D+01, 1.22187451D+01, PO+ + 9 1.23005797D+01, 1.24153071D+01, 1.25667159D+01, 1.27444266D+01, PO+ + A 1.31148234D+01, 1.35483959D+01, 1.40107509D+01, 1.44444515D+01, PO+ + B 1.48344812D+01, 1.51921773D+01, 1.57451745D+01, 1.63015878D+01, PO+ + C 1.67530830D+01, 1.70797707D+01, 1.74292918D+01, 1.76251193D+01, PO+ + D 1.77014349D+01, 1.77495172D+01, 9*0.0D+00/ PO+ + DATA TK_SOp/ 070820 + 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021299997557, SO+ + 2 1.054424803823, 1.139674868302, 1.241649788745, 1.356025052615, SO+ + 3 1.434749926712, 1.514449847229, 1.590850181253, 1.674350183602, SO+ + 4 1.751700041722, 1.833575023708, 1.982850082223, 2.135550143604, SO+ + 5 2.264600257399, 2.415999780724, 2.541524706916, 2.666199765356, SO+ + 6 2.993775099189, 3.181150100082, 3.379725047475, 3.529524811761, SO+ + 7 3.732475084574, 3.855274612204, 3.987100118911, 4.073650032552, SO+ + 8 4.159174985692, 4.233774865900, 4.301724914099, 4.359874672961, SO+ + 9 4.412725344160, 4.467174798667, 4.519350330696, 4.695924888043, SO+ + A 4.789350077389, 4.887299839524, 4.959125196087, 5.027225087664, SO+ + B 5.166924639941, 5.339625066154, 5.512324817921, 5.659549923970, SO+ + C 5.832575437526, 5.933400078401, 5.974025164633, 6.000000000000, SO+ + D 11*0.0D+00/ SO+ + DATA K_SOp/ 070820 + 1 1.83965012D-05, 6.15173091D-02, 1.54794575D-01, 3.89488411D-01, SO+ + 2 9.61486137D-01, 2.26394689D+00, 3.55031410D+00, 4.71344584D+00, SO+ + 3 5.37721113D+00, 5.95726069D+00, 6.44101878D+00, 6.90289826D+00, SO+ + 4 7.27952586D+00, 7.63444838D+00, 8.19145522D+00, 8.66888176D+00, SO+ + 5 9.01387614D+00, 9.36229664D+00, 9.61441289D+00, 9.83873192D+00, SO+ + 6 1.03242485D+01, 1.05412157D+01, 1.07323220D+01, 1.08579513D+01, SO+ + 7 1.10259480D+01, 1.11406644D+01, 1.12718329D+01, 1.13527075D+01, SO+ + 8 1.14229202D+01, 1.14796440D+01, 1.15402074D+01, 1.16160693D+01, SO+ + 9 1.17201931D+01, 1.18732887D+01, 1.20648256D+01, 1.29331598D+01, SO+ + A 1.34342510D+01, 1.39291858D+01, 1.42608047D+01, 1.45491589D+01, SO+ + B 1.50675309D+01, 1.55978238D+01, 1.60400869D+01, 1.63688898D+01, SO+ + C 1.67163136D+01, 1.69047303D+01, 1.69783696D+01, 1.70248509D+01, SO+ + D 11*0.0D+00/ SO+ + DATA TK_AsOp/ 070820 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, AsO+ + 2 1.051799875930, 1.132825178149, 1.229800009733, 1.339850159556, AsO+ + 3 1.414749945243, 1.490374788824, 1.635875095331, 1.781824903558, AsO+ + 4 1.933049898474, 2.050850051505, 2.161525185434, 2.368100195922, AsO+ + 5 2.520875307531, 2.646450212626, 2.772425069151, 2.889975344434, AsO+ + 6 3.183275050302, 3.337474627749, 3.487625152794, 3.620600027949, AsO+ + 7 3.751274778311, 3.890525267672, 4.006099922004, 4.094725193593, AsO+ + 8 4.179400177359, 4.220275211250, 4.261250008486, 4.341624883090, AsO+ + 9 4.381824816195, 4.423899949325, 4.467899829731, 4.508624941462, AsO+ + A 4.586849725290, 4.663425219074, 4.746000093217, 4.826500110969, AsO+ + B 4.908175140396, 4.991850157204, 5.153250018878, 5.283050164389, AsO+ + C 5.428474959133, 5.651399904888, 5.817625108392, 5.931300087865, AsO+ + D 5.973074961433, 6.000000000000, 9*0.0D+00/ AsO+ + DATA K_AsOp/ 070820 + 1 -7.49406240D-05, 5.73344738D-02, 1.41833798D-01, 3.57182024D-01, AsO+ + 2 8.83309017D-01, 2.08731670D+00, 3.28892869D+00, 4.39894801D+00, AsO+ + 3 5.03036169D+00, 5.58460588D+00, 6.46361335D+00, 7.16054234D+00, AsO+ + 4 7.74894383D+00, 8.14194918D+00, 8.47302280D+00, 9.01761782D+00, AsO+ + 5 9.37838968D+00, 9.66263066D+00, 9.94517218D+00, 1.02077349D+01, AsO+ + 6 1.08275116D+01, 1.11079701D+01, 1.13433082D+01, 1.15248282D+01, AsO+ + 7 1.16846868D+01, 1.18391304D+01, 1.19523917D+01, 1.20244377D+01, AsO+ + 8 1.20785027D+01, 1.21014089D+01, 1.21257865D+01, 1.21979778D+01, AsO+ + 9 1.22598389D+01, 1.23527619D+01, 1.24853453D+01, 1.26398765D+01, AsO+ + A 1.30048249D+01, 1.34113356D+01, 1.38604632D+01, 1.42819178D+01, AsO+ + B 1.46801629D+01, 1.50536576D+01, 1.56801377D+01, 1.61066992D+01, AsO+ + C 1.65194997D+01, 1.70532151D+01, 1.73968242D+01, 1.76134898D+01, AsO+ + D 1.76902154D+01, 1.77389538D+01, 9*0.0D+00/ AsO+ + DATA TK_TaOp/ 070820 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, TaO+ + 2 1.054024794544, 1.138449836308, 1.240074753387, 1.354875021348, TaO+ + 3 1.430999840877, 1.507325160150, 1.654700194925, 1.808424922687, TaO+ + 4 1.964400128240, 2.086599769379, 2.205274977639, 2.469550155139, TaO+ + 5 2.631974790925, 2.849325235706, 3.040474902332, 3.203925111093, TaO+ + 6 3.404999741208, 3.583875236123, 3.666824660661, 3.746125120074, TaO+ + 7 3.938924780402, 4.062150071510, 4.120024876574, 4.176849887366, TaO+ + 8 4.224300225045, 4.270900305969, 4.352949903587, 4.385975058326, TaO+ + 9 4.423374838506, 4.488575013037, 4.551749901636, 4.612175135790, TaO+ + A 4.689924604725, 4.771600177853, 4.865174805436, 4.955900132838, TaO+ + B 5.176699885894, 5.454599998258, 5.736099887481, 5.895950293726, TaO+ + C 5.959400147352, 6.000000000000, 13*0.0D+00/ TaO+ + DATA K_TaOp/ 070820 + 1 -5.45191515D-05, 6.20633474D-02, 1.56064667D-01, 3.93585213D-01, TaO+ + 2 9.71594891D-01, 2.28603704D+00, 3.59340322D+00, 4.78316791D+00, TaO+ + 3 5.43811645D+00, 6.00764090D+00, 6.91148287D+00, 7.65100299D+00, TaO+ + 4 8.25787048D+00, 8.66400872D+00, 9.01578535D+00, 9.68991201D+00, TaO+ + 5 1.00529923D+01, 1.05030424D+01, 1.08782368D+01, 1.11962296D+01, TaO+ + 6 1.15917073D+01, 1.19428154D+01, 1.21049007D+01, 1.22589379D+01, TaO+ + 7 1.26203784D+01, 1.28331009D+01, 1.29270831D+01, 1.30164140D+01, TaO+ + 8 1.30903751D+01, 1.31654171D+01, 1.33192770D+01, 1.33959841D+01, TaO+ + 9 1.34970111D+01, 1.37101416D+01, 1.39505673D+01, 1.41939354D+01, TaO+ + A 1.45047471D+01, 1.48144251D+01, 1.51424610D+01, 1.54342970D+01, TaO+ + B 1.60549122D+01, 1.66994822D+01, 1.72471631D+01, 1.75282504D+01, TaO+ + C 1.76357680D+01, 1.77035949D+01, 13*0.0D+00/ TaO+ + DATA TK_FeOm/ 070820 + 1 1.000000000000, 1.003400066234, 1.008675201867, 1.022175013058, FeO- + 2 1.056674870699, 1.145299991761, 1.252400063806, 1.371874936966, FeO- + 3 1.451849845604, 1.531549966717, 1.686424959378, 1.862825125086, FeO- + 4 2.040874821506, 2.150274681810, 2.260750102168, 2.355274593759, FeO- + 5 2.450975006996, 2.571299979065, 2.742900244892, 2.848400031825, FeO- + 6 2.979149685700, 3.096774974246, 3.215475066578, 3.453350192142, FeO- + 7 3.560300355728, 3.662925306529, 3.842024803510, 3.969175086457, FeO- + 8 4.026925033363, 4.087249664612, 4.162250323063, 4.269150275600, FeO- + 9 4.351350159433, 4.440849750782, 4.524424720902, 4.610624798288, FeO- + A 4.772724989877, 4.901574946262, 5.038900155359, 5.181225106762, FeO- + B 5.325724966425, 5.580475038235, 5.860399736412, 6.000000000000, FeO- + C 15*0.0D+00/ FeO- + DATA K_FeOm/ 070820 + 1 -5.20198985D-05, 6.65525982D-02, 1.68931798D-01, 4.25780981D-01, FeO- + 2 1.04980002D+00, 2.46040091D+00, 3.85453377D+00, 5.09447036D+00, FeO- + 3 5.77783041D+00, 6.36462998D+00, 7.29360865D+00, 8.10563979D+00, FeO- + 4 8.75215017D+00, 9.09302923D+00, 9.40770558D+00, 9.65925395D+00, FeO- + 5 9.90030150D+00, 1.01851041D+01, 1.05531430D+01, 1.07545010D+01, FeO- + 6 1.09763823D+01, 1.11508571D+01, 1.13058747D+01, 1.15764909D+01, FeO- + 7 1.16946002D+01, 1.18149817D+01, 1.20681827D+01, 1.23083677D+01, FeO- + 8 1.24397040D+01, 1.25921669D+01, 1.28000723D+01, 1.31151728D+01, FeO- + 9 1.33564704D+01, 1.36062831D+01, 1.38229965D+01, 1.40293781D+01, FeO- + A 1.43772662D+01, 1.46257487D+01, 1.48721898D+01, 1.51141634D+01, FeO- + B 1.53505850D+01, 1.57536374D+01, 1.61853694D+01, 1.63982742D+01, FeO- + C 15*0.0D+00/ FeO- + DATA TK_LiF/ 070820 + 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, LiF + 2 1.051649900950, 1.132425168272, 1.229124990006, 1.338250109885, LiF + 3 1.412199896455, 1.486950187453, 1.630500123177, 1.788799937051, LiF + 4 1.948700029858, 2.069899700935, 2.189849612907, 2.304300156882, LiF + 5 2.407975186595, 2.759175051414, 2.946525022542, 3.167574545599, LiF + 6 3.404399842996, 3.575474905671, 3.667849627753, 3.763174941827, LiF + 7 3.839249990157, 3.893300103341, 3.944349805288, 3.993525139574, LiF + 8 4.041474709027, 4.135200204211, 4.182874966373, 4.232400060792, LiF + 9 4.289375048948, 4.344750219198, 4.426299967843, 4.457875405722, LiF + A 4.495725039063, 4.531350028520, 4.567475100664, 4.610249716635, LiF + B 4.659050013045, 4.712249666991, 4.763950111535, 4.816900005681, LiF + C 4.868625128025, 4.995775041979, 5.085749905743, 5.202775317460, LiF + D 5.260600139149, 5.319124841071, 5.461924730581, 5.534499920546, LiF + E 5.611324941456, 5.732750016141, 5.848875135988, 5.944374796927, LiF + F 5.978124862469, 6.000000000000, 1*0.0D+00/ LiF + DATA K_LiF/ 070820 + 1 4.62128764D-06, 5.69246609D-02, 1.41365666D-01, 3.56134289D-01, LiF + 2 8.80312583D-01, 2.08039049D+00, 3.27900795D+00, 4.38131061D+00, LiF + 3 5.00667893D+00, 5.55699996D+00, 6.42897369D+00, 7.17844954D+00, LiF + 4 7.77712442D+00, 8.15623396D+00, 8.48652524D+00, 8.77142327D+00, LiF + 5 9.00989699D+00, 9.69450448D+00, 9.97725392D+00, 1.02411105D+01, LiF + 6 1.04529697D+01, 1.05678254D+01, 1.06200384D+01, 1.06732309D+01, LiF + 7 1.07266548D+01, 1.07812634D+01, 1.08542351D+01, 1.09492862D+01, LiF + 8 1.10658564D+01, 1.13448299D+01, 1.15005411D+01, 1.16650451D+01, LiF + 9 1.18545399D+01, 1.20401818D+01, 1.23326068D+01, 1.24594108D+01, LiF + A 1.26260121D+01, 1.27982969D+01, 1.29866130D+01, 1.32219143D+01, LiF + B 1.34971033D+01, 1.37940093D+01, 1.40716156D+01, 1.43405447D+01, LiF + C 1.45867002D+01, 1.51223086D+01, 1.54432610D+01, 1.57846077D+01, LiF + D 1.59186531D+01, 1.60310501D+01, 1.62276115D+01, 1.63028927D+01, LiF + E 1.63768991D+01, 1.64956490D+01, 1.66189372D+01, 1.67286299D+01, LiF + F 1.67690613D+01, 1.67956946D+01, 1*0.0D+00/ LiF + DATA TK_BeF/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019749970677, BeF + 2 1.050450101113, 1.129275101195, 1.223874866984, 1.330824951344, BeF + 3 1.401000114444, 1.471824828889, 1.606550045345, 1.756925159117, BeF + 4 1.912674923582, 2.070299747518, 2.246550207826, 2.390600242439, BeF + 5 2.526599952619, 2.726325146873, 2.865999981696, 3.055650189852, BeF + 6 3.249375109517, 3.492025211917, 3.581900339729, 3.671799753395, BeF + 7 3.818924863943, 3.932774937176, 4.016925032791, 4.095550162090, BeF + 8 4.151049842503, 4.202150267890, 4.271550202552, 4.325249857236, BeF + 9 4.393650172496, 4.466899845034, 4.508749967671, 4.550600099358, BeF + A 4.608199971895, 4.673174808762, 4.724500283708, 4.777700108336, BeF + B 4.846574990962, 4.916049793454, 5.072500229685, 5.275899823587, BeF + C 5.407700227515, 5.532300219621, 5.678349950043, 5.833100348333, BeF + D 5.932824959688, 5.973850127202, 6.000000000000, 8*0.0D+00/ BeF + DATA K_BeF/ 070820 + 1 -7.65531786D-05, 5.28167527D-02, 1.30459456D-01, 3.28434682D-01, BeF + 2 8.12920348D-01, 1.92465898D+00, 3.04365769D+00, 4.08045182D+00, BeF + 3 4.65398477D+00, 5.16201425D+00, 5.96908191D+00, 6.68142540D+00, BeF + 4 7.26973550D+00, 7.75764680D+00, 8.21903436D+00, 8.55416815D+00, BeF + 5 8.84650812D+00, 9.23590135D+00, 9.47553696D+00, 9.75316305D+00, BeF + 6 9.98262161D+00, 1.02057519D+01, 1.02739469D+01, 1.03373745D+01, BeF + 7 1.04440205D+01, 1.05449192D+01, 1.06374092D+01, 1.07461383D+01, BeF + 8 1.08435801D+01, 1.09528865D+01, 1.11319425D+01, 1.12915905D+01, BeF + 9 1.15206255D+01, 1.18101927D+01, 1.20035015D+01, 1.22174379D+01, BeF + A 1.25364051D+01, 1.29086533D+01, 1.31973851D+01, 1.34837521D+01, BeF + B 1.38297552D+01, 1.41490826D+01, 1.47681106D+01, 1.54096894D+01, BeF + C 1.57554305D+01, 1.60472855D+01, 1.63590047D+01, 1.66649968D+01, BeF + D 1.68527576D+01, 1.69282639D+01, 1.69759144D+01, 8*0.0D+00/ BeF + DATA TK_BF/ 070820 + 1 1.000000000000, 1.003400066234, 1.008650201649, 1.022100011729, BF + 2 1.056474864306, 1.144824980617, 1.250925037380, 1.371399922756, BF + 3 1.450374816324, 1.530200198120, 1.680899854952, 1.847599854476, BF + 4 2.020525372945, 2.142424951661, 2.273149925751, 2.386999889383, BF + 5 2.503649827437, 2.639900319003, 2.794274911512, 2.962824696471, BF + 6 3.177924848381, 3.370825066731, 3.518100051645, 3.655724880133, BF + 7 3.755375050770, 3.857974999556, 3.931824995870, 4.012049894336, BF + 8 4.071725074331, 4.127699628042, 4.166324744693, 4.206600267572, BF + 9 4.286300118377, 4.348650093136, 4.394875434456, 4.436200222530, BF + A 4.500924853626, 4.555800166726, 4.620574996773, 4.679000091705, BF + B 4.751524752387, 4.824224930577, 4.941374872232, 5.108374925790, BF + C 5.311625137745, 5.532775215987, 5.829050083604, 5.931949982091, BF + D 6.000000000000, 10*0.0D+00/ BF + DATA K_BF/ 070820 + 1 -4.26380930D-05, 6.48934243D-02, 1.64276827D-01, 4.14101385D-01, BF + 2 1.02253508D+00, 2.40671195D+00, 3.77903470D+00, 5.03134247D+00, BF + 3 5.71086690D+00, 6.30499115D+00, 7.22363260D+00, 8.00855977D+00, BF + 4 8.64546373D+00, 9.01962166D+00, 9.37374880D+00, 9.65390039D+00, BF + 5 9.92058242D+00, 1.02095714D+01, 1.05066218D+01, 1.07895673D+01, BF + 6 1.10856640D+01, 1.12954332D+01, 1.14260271D+01, 1.15281049D+01, BF + 7 1.15898968D+01, 1.16399478D+01, 1.16645967D+01, 1.16802445D+01, BF + 8 1.16892541D+01, 1.17044323D+01, 1.17240140D+01, 1.17557117D+01, BF + 9 1.18554713D+01, 1.19640744D+01, 1.20613755D+01, 1.21636565D+01, BF + A 1.23621907D+01, 1.25699982D+01, 1.28485301D+01, 1.31104417D+01, BF + B 1.34268415D+01, 1.37216655D+01, 1.41429053D+01, 1.46453409D+01, BF + C 1.51479463D+01, 1.56088375D+01, 1.61462208D+01, 1.63205947D+01, BF + D 1.64337465D+01, 10*0.0D+00/ BF + DATA TK_NaF/ 070820 + 1 1.000000000000, 1.003050057242, 1.007475190767, 1.019049959896, NaF + 2 1.048700147185, 1.124800005315, 1.215650155028, 1.319075144396, NaF + 3 1.387524800329, 1.456874963758, 1.589400149200, 1.733450103434, NaF + 4 1.882400190206, 2.010375165481, 2.144975436765, 2.268100060047, NaF + 5 2.383824978934, 2.740449871320, 3.111950070582, 3.402875101709, NaF + 6 3.521925140738, 3.610449750325, 3.655849905917, 3.700324876025, NaF + 7 3.739874785158, 3.777025064595, 3.822725180814, 3.867200252902, NaF + 8 3.905974944210, 3.944324809758, 3.997025318161, 4.058600110023, NaF + 9 4.112875139736, 4.168824836096, 4.244125054043, 4.317775074192, NaF + A 4.374949995240, 4.424875155132, 4.464400036300, 4.504750055079, NaF + B 4.537975310307, 4.569574757822, 4.635225184823, 4.688899777038, NaF + C 4.745074894469, 4.806700019631, 4.869524981655, 4.992700257669, NaF + D 5.082300423786, 5.176849860615, 5.286975274910, 5.384100040744, NaF + E 5.751674703730, 5.904249862178, 5.962424629225, 6.000000000000, NaF + F 3*0.0D+00/ NaF + DATA K_NaF/ 070820 + 1 -9.15424876D-05, 5.44476899D-02, 1.32947575D-01, 3.34859681D-01, NaF + 2 8.30242631D-01, 1.97013665D+00, 3.11738622D+00, 4.19325612D+00, NaF + 3 4.79523061D+00, 5.33091934D+00, 6.18535620D+00, 6.92009363D+00, NaF + 4 7.52642520D+00, 7.95755496D+00, 8.34606514D+00, 8.65733998D+00, NaF + 5 8.91858914D+00, 9.55937452D+00, 1.00031020D+01, 1.02345370D+01, NaF + 6 1.03064991D+01, 1.03534817D+01, 1.03767558D+01, 1.04008445D+01, NaF + 7 1.04258424D+01, 1.04559530D+01, 1.05091584D+01, 1.05878064D+01, NaF + 8 1.06841651D+01, 1.08054244D+01, 1.10050334D+01, 1.12630870D+01, NaF + 9 1.14935715D+01, 1.17235882D+01, 1.20151961D+01, 1.22836754D+01, NaF + A 1.24899439D+01, 1.26796197D+01, 1.28436657D+01, 1.30285601D+01, NaF + B 1.31947514D+01, 1.33629594D+01, 1.37317040D+01, 1.40370889D+01, NaF + C 1.43475360D+01, 1.46696275D+01, 1.49750590D+01, 1.55093922D+01, NaF + D 1.58527788D+01, 1.61832880D+01, 1.65363406D+01, 1.68246634D+01, NaF + E 1.77586546D+01, 1.80866036D+01, 1.82044843D+01, 1.82787880D+01, NaF + F 3*0.0D+00/ NaF + DATA TK_MgF/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019724970292, MgF + 2 1.050400109453, 1.129225099780, 1.223599858719, 1.330374942383, MgF + 3 1.401525124909, 1.473824871788, 1.612300181600, 1.765249875109, MgF + 4 1.920525088248, 2.047074720053, 2.171874752575, 2.298099793933, MgF + 5 2.406124965642, 2.602649929655, 2.746875290716, 2.966599886056, MgF + 6 3.183575116910, 3.338724888465, 3.480499645855, 3.624375093871, MgF + 7 3.721025082341, 3.819799718266, 3.863899966358, 3.905399821747, MgF + 8 3.980449644174, 4.035124885258, 4.089625083582, 4.170100071665, MgF + 9 4.214500063155, 4.263575033034, 4.306350075869, 4.350425303845, MgF + A 4.439924583372, 4.474125186649, 4.511924906045, 4.575699943680, MgF + B 4.641750042936, 4.696925095891, 4.753899887064, 4.818100030737, MgF + C 4.882799744155, 5.010725102746, 5.208300316761, 5.329624987655, MgF + D 5.443849869475, 5.610624798324, 5.797149707211, 5.918599778384, MgF + E 5.968324914881, 6.000000000000, 5*0.0D+00/ MgF + DATA K_MgF/ 070820 + 1 3.37711394D-05, 5.22476873D-02, 1.28893947D-01, 3.23930904D-01, MgF + 2 8.01887392D-01, 1.89974850D+00, 3.00271888D+00, 4.02622456D+00, MgF + 3 4.60102542D+00, 5.11271535D+00, 5.92820085D+00, 6.63802053D+00, MgF + 4 7.21314916D+00, 7.60502222D+00, 7.94337139D+00, 8.25005379D+00, MgF + 5 8.48987801D+00, 8.87703328D+00, 9.12013076D+00, 9.42529131D+00, MgF + 6 9.65936931D+00, 9.79350560D+00, 9.89559761D+00, 9.98126886D+00, MgF + 7 1.00319235D+01, 1.00869059D+01, 1.01174059D+01, 1.01535729D+01, MgF + 8 1.02526554D+01, 1.03674223D+01, 1.05241715D+01, 1.08127464D+01, MgF + 9 1.09837097D+01, 1.11709395D+01, 1.13291652D+01, 1.14877438D+01, MgF + A 1.18151060D+01, 1.19519729D+01, 1.21158786D+01, 1.24219860D+01, MgF + B 1.27620520D+01, 1.30465032D+01, 1.33291205D+01, 1.36275861D+01, MgF + C 1.39049743D+01, 1.43886922D+01, 1.50013749D+01, 1.53192816D+01, MgF + D 1.55898030D+01, 1.59479543D+01, 1.63116210D+01, 1.65333760D+01, MgF + E 1.66214893D+01, 1.66769095D+01, 5*0.0D+00/ MgF + DATA TK_AlF/ 070820 + 1 1.000000000000, 1.003475068161, 1.008900203831, 1.022725026478, AlF + 2 1.058099910360, 1.149150078222, 1.255400127465, 1.376125031350, AlF + 3 1.476924936854, 1.576599843150, 1.679824832297, 1.775625105954, AlF + 4 1.854674995808, 1.933374907002, 2.111274937607, 2.244424976383, AlF + 5 2.375749879747, 2.587899697269, 2.783575086737, 2.982375047101, AlF + 6 3.216549882457, 3.357400074128, 3.496925292254, 3.603299832960, AlF + 7 3.712024709002, 3.779949750826, 3.853149845765, 3.932524880429, AlF + 8 4.005749978682, 4.055775175338, 4.106099773993, 4.201725176369, AlF + 9 4.246325191907, 4.293299697822, 4.353474814564, 4.436375194545, AlF + A 4.467174798667, 4.499975014333, 4.537850330584, 4.572725179415, AlF + B 4.618225178497, 4.669599998887, 4.740274830431, 4.812275042721, AlF + C 4.888825092274, 4.965924993482, 5.140650228928, 5.324549888156, AlF + D 5.508599924040, 5.657350230672, 5.831125167152, 5.932924980334, AlF + E 6.000000000000, 6*0.0D+00/ AlF + DATA K_AlF/ 070820 + 1 -7.20928028D-06, 6.32783629D-02, 1.61145345D-01, 4.05542362D-01, AlF + 2 9.99515052D-01, 2.34161307D+00, 3.62273817D+00, 4.78678246D+00, AlF + 3 5.57577539D+00, 6.23151519D+00, 6.81191457D+00, 7.28281064D+00, AlF + 4 7.63290209D+00, 7.95273196D+00, 8.58844571D+00, 8.99962199D+00, AlF + 5 9.36166895D+00, 9.86657073D+00, 1.02473560D+01, 1.05556659D+01, AlF + 6 1.08340953D+01, 1.09667778D+01, 1.10775645D+01, 1.11497079D+01, AlF + 7 1.12122215D+01, 1.12448410D+01, 1.12748293D+01, 1.13066294D+01, AlF + 8 1.13483524D+01, 1.13923857D+01, 1.14529588D+01, 1.16044360D+01, AlF + 9 1.16831677D+01, 1.17674047D+01, 1.18780728D+01, 1.20544157D+01, AlF + A 1.21351427D+01, 1.22337853D+01, 1.23646713D+01, 1.24995411D+01, AlF + B 1.26902320D+01, 1.29151759D+01, 1.32231587D+01, 1.35212623D+01, AlF + C 1.38145965D+01, 1.40851087D+01, 1.46176796D+01, 1.50853221D+01, AlF + D 1.54872930D+01, 1.57790525D+01, 1.60944610D+01, 1.62701459D+01, AlF + E 1.63831289D+01, 6*0.0D+00/ AlF + DATA TK_SiF/ 070820 + 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020599985156, SiF + 2 1.052674763228, 1.134500221630, 1.238924935227, 1.358875117875, SiF + 3 1.433824907033, 1.514324846002, 1.596099807326, 1.683599904252, SiF + 4 1.790574985780, 1.904400201276, 2.018225083774, 2.135700117129, SiF + 5 2.278624975145, 2.410049861077, 2.593449943279, 2.782225208051, SiF + 6 3.044700028262, 3.278749947135, 3.406575081283, 3.537375343444, SiF + 7 3.666899649200, 3.796899762681, 3.877974677688, 3.961224829484, SiF + 8 4.025449727212, 4.098375038598, 4.156249999199, 4.210624936600, SiF + 9 4.278799941489, 4.328675142942, 4.392050004179, 4.436775130578, SiF + A 4.480499662707, 4.519550375390, 4.556774997043, 4.607375064381, SiF + B 4.663525202491, 4.720425190561, 4.775349679884, 4.844775216708, SiF + C 4.915249921919, 5.072400208134, 5.252099635748, 5.367575280327, SiF + D 5.477524961863, 5.639950342357, 5.817475124210, 5.926524933204, SiF + E 5.971425022812, 6.000000000000, 5*0.0D+00/ SiF + DATA K_SiF/ 070820 + 1 7.93366867D-05, 5.23856689D-02, 1.30381954D-01, 3.28193363D-01, SiF + 2 8.11925704D-01, 1.91085257D+00, 3.07527084D+00, 4.15627037D+00, SiF + 3 4.72512404D+00, 5.26603476D+00, 5.75637091D+00, 6.22830760D+00, SiF + 4 6.74582569D+00, 7.23881428D+00, 7.68387747D+00, 8.10152752D+00, SiF + 5 8.56085777D+00, 8.94095654D+00, 9.40614422D+00, 9.80419009D+00, SiF + 6 1.02291817D+01, 1.05079697D+01, 1.06333088D+01, 1.07489432D+01, SiF + 7 1.08533797D+01, 1.09463198D+01, 1.09959988D+01, 1.10410813D+01, SiF + 8 1.10781248D+01, 1.11401763D+01, 1.12209297D+01, 1.13293050D+01, SiF + 9 1.15032565D+01, 1.16486041D+01, 1.18507824D+01, 1.20093639D+01, SiF + A 1.21830358D+01, 1.23564890D+01, 1.25371304D+01, 1.27998962D+01, SiF + B 1.31008358D+01, 1.34013131D+01, 1.36783503D+01, 1.40045665D+01, SiF + C 1.43070268D+01, 1.48871578D+01, 1.54249553D+01, 1.57193507D+01, SiF + D 1.59724459D+01, 1.63104729D+01, 1.66456297D+01, 1.68391772D+01, SiF + E 1.69167924D+01, 1.69656440D+01, 5*0.0D+00/ SiF + DATA TK_PF/ 070820 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020299979842, PF + 2 1.051849867590, 1.133000182692, 1.229900012656, 1.339225140153, PF + 3 1.412974911707, 1.487375197613, 1.629875108995, 1.786524874042, PF + 4 1.944850156511, 2.065024598193, 2.182424899527, 2.295150054448, PF + 5 2.393925226142, 2.662650351122, 2.785499954362, 2.948225104249, PF + 6 3.122600406463, 3.328200239955, 3.492800267888, 3.650299687491, PF + 7 3.772525016778, 3.883599932508, 3.967249757370, 4.048374837448, PF + 8 4.126399760829, 4.211024869195, 4.273949803811, 4.369974876537, PF + 9 4.433150019547, 4.482500089622, 4.521550189859, 4.558725135570, PF + A 4.608324950389, 4.663425219074, 4.739874793654, 4.815949793127, PF + B 4.942000008076, 5.089099960164, 5.281700086770, 5.499175148701, PF + C 5.650324675824, 5.823025128958, 5.929250141262, 5.972449847019, PF + D 6.000000000000, 10*0.0D+00/ PF + DATA K_PF/ 070820 + 1 -1.10278772D-04, 5.72368550D-02, 1.41644582D-01, 3.57190474D-01, PF + 2 8.83126122D-01, 2.08743277D+00, 3.28652977D+00, 4.38865387D+00, PF + 3 5.01113062D+00, 5.55813494D+00, 6.42365971D+00, 7.16685976D+00, PF + 4 7.76208497D+00, 8.13992730D+00, 8.46512452D+00, 8.74742033D+00, PF + 5 8.97599366D+00, 9.51973216D+00, 9.72903803D+00, 9.96802008D+00, PF + 6 1.01799805D+01, 1.03802568D+01, 1.05092385D+01, 1.06195155D+01, PF + 7 1.07065954D+01, 1.07867424D+01, 1.08424914D+01, 1.08905136D+01, PF + 8 1.09384523D+01, 1.10174187D+01, 1.11152045D+01, 1.13497911D+01, PF + 9 1.15647388D+01, 1.17703529D+01, 1.19573507D+01, 1.21528402D+01, PF + A 1.24318622D+01, 1.27512908D+01, 1.31845912D+01, 1.35857620D+01, PF + B 1.41706972D+01, 1.47391807D+01, 1.53422008D+01, 1.58918724D+01, PF + C 1.62196921D+01, 1.65581970D+01, 1.67527137D+01, 1.68295101D+01, PF + D 1.68778796D+01, 10*0.0D+00/ PF + DATA TK_SF/ 070820 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, SF + 2 1.050625071922, 1.129825116762, 1.224224877504, 1.331024955327, SF + 3 1.401975133878, 1.474424883062, 1.616174814625, 1.770149973468, SF + 4 1.918050020187, 2.074824849507, 2.212399620851, 2.326700170056, SF + 5 2.441374870402, 2.684575318190, 2.793099667856, 2.911225097345, SF + 6 3.155549846184, 3.365974959003, 3.492975238248, 3.617725249777, SF + 7 3.741625127274, 3.879475004720, 3.967174770953, 4.056999965359, SF + 8 4.139800299191, 4.216724864932, 4.273299914801, 4.328475175886, SF + 9 4.411475165334, 4.472724894704, 4.516550080880, 4.554350167305, SF + A 4.604899550295, 4.653250037816, 4.693100021480, 4.733599892515, SF + B 4.814249708216, 4.941574915702, 5.088074734709, 5.284199975167, SF + C 5.500424946255, 5.650624739749, 5.822625193579, 5.929125114903, SF + D 5.972399855594, 6.000000000000, 9*0.0D+00/ SF + DATA K_SF/ 070820 + 1 5.89403885D-05, 5.63020408D-02, 1.38201197D-01, 3.47441390D-01, SF + 2 8.60314011D-01, 2.03666664D+00, 3.21104804D+00, 4.29862421D+00, SF + 3 4.90641805D+00, 5.44916675D+00, 6.32760861D+00, 7.07302340D+00, SF + 4 7.64123917D+00, 8.12841003D+00, 8.48574051D+00, 8.74852902D+00, SF + 5 8.99012154D+00, 9.44081994D+00, 9.61396398D+00, 9.78237906D+00, SF + 6 1.00703661D+01, 1.02666662D+01, 1.03697126D+01, 1.04645921D+01, SF + 7 1.05553359D+01, 1.06525392D+01, 1.07117303D+01, 1.07717754D+01, SF + 8 1.08340725D+01, 1.09149896D+01, 1.10044725D+01, 1.11285605D+01, SF + 9 1.13993717D+01, 1.16706214D+01, 1.19020212D+01, 1.21228957D+01, SF + A 1.24388371D+01, 1.27498256D+01, 1.30040898D+01, 1.32555436D+01, SF + B 1.37254088D+01, 1.43725560D+01, 1.49868743D+01, 1.56437260D+01, SF + C 1.62191942D+01, 1.65587009D+01, 1.69072502D+01, 1.71075656D+01, SF + D 1.71863271D+01, 1.72358674D+01, 9*0.0D+00/ SF + DATA TK_KF/ 070820 + 1 1.000000000000, 1.003075057884, 1.007575192264, 1.019299963746, KF + 2 1.049300160565, 1.126375032324, 1.218400062245, 1.322850158144, KF + 3 1.391624903121, 1.460675046566, 1.594349894877, 1.744024872578, KF + 4 1.896225004179, 2.014100145727, 2.134125049164, 2.245399964233, KF + 5 2.357375052147, 2.570449797130, 3.079525022803, 3.317275052603, KF + 6 3.486199905039, 3.567225046465, 3.648749818885, 3.709350140818, KF + 7 3.779999742290, 3.832125381280, 3.872075322230, 3.912325355358, KF + 8 3.960774909291, 4.015950186622, 4.089425040149, 4.165499880786, KF + 9 4.234849682773, 4.301474957030, 4.370700024334, 4.432799944839, KF + A 4.472724894704, 4.515050339196, 4.568050013587, 4.643700169543, KF + B 4.701825202039, 4.765225301395, 4.831175196838, 4.897250075134, KF + C 5.028499984166, 5.189524669742, 5.417974638430, 5.660925051211, KF + D 5.838499827162, 5.938299862270, 5.975775248746, 6.000000000000, KF + E 7*0.0D+00/ KF + DATA K_KF/ 070820 + 1 9.59330337D-05, 5.46668039D-02, 1.33886159D-01, 3.36803914D-01, KF + 2 8.33844599D-01, 1.97726243D+00, 3.12593598D+00, 4.19796932D+00, KF + 3 4.79419423D+00, 5.32017006D+00, 6.17005344D+00, 6.91976790D+00, KF + 4 7.52530498D+00, 7.91538159D+00, 8.25921574D+00, 8.53940846D+00, KF + 5 8.78992018D+00, 9.19227746D+00, 9.84014126D+00, 1.00315527D+01, KF + 6 1.01356470D+01, 1.01788726D+01, 1.02237811D+01, 1.02666028D+01, KF + 7 1.03453113D+01, 1.04379090D+01, 1.05335416D+01, 1.06504158D+01, KF + 8 1.08119227D+01, 1.10112634D+01, 1.12818185D+01, 1.15524348D+01, KF + 9 1.17858780D+01, 1.20005222D+01, 1.22235206D+01, 1.24406634D+01, KF + A 1.25985252D+01, 1.27865159D+01, 1.30509353D+01, 1.34631596D+01, KF + B 1.37850658D+01, 1.41247903D+01, 1.44577387D+01, 1.47681512D+01, KF + C 1.53198662D+01, 1.58976115D+01, 1.65746975D+01, 1.71631958D+01, KF + D 1.75346296D+01, 1.77279056D+01, 1.77981703D+01, 1.78429913D+01, KF + E 7*0.0D+00/ KF + DATA TK_CaF/ 070820 + 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019424965671, CaF + 2 1.049650168369, 1.127275047230, 1.219999800085, 1.325424833802, CaF + 3 1.395399979863, 1.466375177453, 1.602299949090, 1.751500035305, CaF + 4 1.902650137509, 2.012599823488, 2.131674824672, 2.240674927773, CaF + 5 2.347274874494, 2.654249848731, 2.852474952425, 3.054950288429, CaF + 6 3.280724898247, 3.374275127538, 3.469950241027, 3.568499938115, CaF + 7 3.676624905114, 3.756299902322, 3.838824902674, 3.899124761835, CaF + 8 3.960799904857, 4.020950315096, 4.071274979958, 4.128224742242, CaF + 9 4.187025089335, 4.255575038314, 4.318549946675, 4.370650013461, CaF + A 4.432274919338, 4.472199899711, 4.516525085185, 4.568699904572, CaF + B 4.640975173566, 4.695074711372, 4.754950107892, 4.819774725915, CaF + C 4.885150193555, 5.016950003427, 5.207825389171, 5.329400025435, CaF + D 5.445799854413, 5.615949980862, 5.802624795293, 5.920849941155, CaF + E 5.969225104191, 6.000000000000, 5*0.0D+00/ CaF + DATA K_CaF/ 070820 + 1 -1.95134039D-05, 5.13371605D-02, 1.25700123D-01, 3.16339691D-01, CaF + 2 7.83813513D-01, 1.85887562D+00, 2.93966549D+00, 3.95056144D+00, CaF + 3 4.51740188D+00, 5.02217796D+00, 5.82896843D+00, 6.52975622D+00, CaF + 4 7.09857894D+00, 7.44770114D+00, 7.78056000D+00, 8.05345956D+00, CaF + 5 8.29641528D+00, 8.88069446D+00, 9.17243534D+00, 9.41016577D+00, CaF + 6 9.61787632D+00, 9.68984680D+00, 9.75745079D+00, 9.82626128D+00, CaF + 7 9.91667903D+00, 1.00099350D+01, 1.01493617D+01, 1.02907126D+01, CaF + 8 1.04740287D+01, 1.06820467D+01, 1.08661712D+01, 1.10732909D+01, CaF + 9 1.12773664D+01, 1.14988370D+01, 1.16899191D+01, 1.18464481D+01, CaF + A 1.20448823D+01, 1.21903985D+01, 1.23733742D+01, 1.26170049D+01, CaF + B 1.29862281D+01, 1.32677140D+01, 1.35699134D+01, 1.38779672D+01, CaF + C 1.41654637D+01, 1.46766601D+01, 1.52838010D+01, 1.56094696D+01, CaF + D 1.58888482D+01, 1.62550638D+01, 1.66163155D+01, 1.68298335D+01, CaF + E 1.69146052D+01, 1.69678608D+01, 5*0.0D+00/ CaF + DATA TK_ScF/ 070820 + 1 1.000000000000, 1.003375065592, 1.008600201212, 1.021975009515, ScF + 2 1.056174854717, 1.144199964952, 1.249675009156, 1.367349828291, ScF + 3 1.450949827738, 1.536274872297, 1.619549881336, 1.709900046487, ScF + 4 1.787349894697, 1.871574913115, 1.951799836058, 2.035424943257, ScF + 5 2.195049721956, 2.339875137483, 2.559125231691, 2.738275056150, ScF + 6 2.914874970430, 3.096874957675, 3.422124733303, 3.544374933750, ScF + 7 3.629875094561, 3.710849898387, 3.799024981961, 3.918424760613, ScF + 8 4.087149681616, 4.187475014438, 4.281825134828, 4.352574967176, ScF + 9 4.428149910579, 4.489999763548, 4.528250027396, 4.565274646071, ScF + A 4.614799808642, 4.670150060937, 4.740874956912, 4.810925262734, ScF + B 4.897500031262, 4.986825035852, 5.148749825745, 5.330500028441, ScF + C 5.509725152858, 5.655399809473, 5.827775282359, 5.931849998364, ScF + D 5.973425036297, 6.000000000000, 9*0.0D+00/ ScF + DATA K_ScF/ 070820 + 1 1.56915316D-05, 6.36035259D-02, 1.61146982D-01, 4.05979801D-01, ScF + 2 1.00151147D+00, 2.35221519D+00, 3.67993100D+00, 4.86622830D+00, ScF + 3 5.55986239D+00, 6.16569637D+00, 6.67567646D+00, 7.15598140D+00, ScF + 4 7.51958393D+00, 7.87553967D+00, 8.18453495D+00, 8.48193705D+00, ScF + 5 8.99510689D+00, 9.41005638D+00, 9.95404207D+00, 1.03212552D+01, ScF + 6 1.06170326D+01, 1.08618940D+01, 1.11846262D+01, 1.12796636D+01, ScF + 7 1.13454179D+01, 1.14138087D+01, 1.15000257D+01, 1.16369929D+01, ScF + 8 1.18645198D+01, 1.20174564D+01, 1.21727550D+01, 1.23024038D+01, ScF + 9 1.24730185D+01, 1.26589404D+01, 1.28002617D+01, 1.29547778D+01, ScF + A 1.31811832D+01, 1.34468649D+01, 1.37842888D+01, 1.41013271D+01, ScF + B 1.44610029D+01, 1.47944373D+01, 1.53146568D+01, 1.57999699D+01, ScF + C 1.62081046D+01, 1.65045703D+01, 1.68273316D+01, 1.70115526D+01, ScF + D 1.70833956D+01, 1.71288603D+01, 9*0.0D+00/ ScF + DATA TK_MnF/ 070820 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019799971447, MnF + 2 1.050600076092, 1.129750114639, 1.224349881261, 1.331374962296, MnF + 3 1.402675147980, 1.475074895541, 1.613425039264, 1.765199873949, MnF + 4 1.919550062862, 2.032175197150, 2.154099897345, 2.266475103995, MnF + 5 2.373375270818, 2.708425301777, 2.895150426374, 3.084525129768, MnF + 6 3.325199839750, 3.409799865890, 3.496300163363, 3.584850069890, MnF + 7 3.670100042239, 3.778999913012, 3.832400440104, 3.888074928849, MnF + 8 3.955975143065, 4.022250099586, 4.113050109973, 4.163975132521, MnF + 9 4.216324936550, 4.275074640629, 4.334200182902, 4.382949796208, MnF + A 4.424900160409, 4.459650108687, 4.493950059511, 4.532975197861, MnF + B 4.566299857870, 4.649324730788, 4.704475015388, 4.761025049322, MnF + C 4.829075086030, 4.898524853745, 5.037250335973, 5.224350235775, MnF + D 5.344675200463, 5.457550437035, 5.623800201797, 5.806725020971, MnF + E 5.922599679341, 5.969900246174, 6.000000000000, 4*0.0D+00/ MnF + DATA K_MnF/ 070820 + 1 -4.30715818D-05, 5.47566957D-02, 1.34555634D-01, 3.38438385D-01, MnF + 2 8.37840894D-01, 1.98393300D+00, 3.13171403D+00, 4.19500619D+00, MnF + 3 4.79106049D+00, 5.32059280D+00, 6.16113046D+00, 6.88647383D+00, MnF + 4 7.47402383D+00, 7.83410829D+00, 8.17638498D+00, 8.45849542D+00, MnF + 5 8.70276603D+00, 9.33442554D+00, 9.60361444D+00, 9.82515820D+00, MnF + 6 1.00487856D+01, 1.01155970D+01, 1.01794547D+01, 1.02431588D+01, MnF + 7 1.03093195D+01, 1.04196793D+01, 1.04934104D+01, 1.05889498D+01, MnF + 8 1.07334543D+01, 1.09020582D+01, 1.11646062D+01, 1.13198838D+01, MnF + 9 1.14803916D+01, 1.16586595D+01, 1.18369357D+01, 1.19881152D+01, MnF + A 1.21276101D+01, 1.22543887D+01, 1.23924980D+01, 1.25664770D+01, MnF + B 1.27277841D+01, 1.31592942D+01, 1.34491858D+01, 1.37358887D+01, MnF + C 1.40593540D+01, 1.43626542D+01, 1.48922205D+01, 1.54767546D+01, MnF + D 1.57947245D+01, 1.60628536D+01, 1.64183101D+01, 1.67709924D+01, MnF + E 1.69798371D+01, 1.70626136D+01, 1.71146457D+01, 4*0.0D+00/ MnF + DATA TK_NiF/ 070820 + 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020824989142, NiF + 2 1.053199775406, 1.136325010359, 1.231050045077, 1.349424902573, NiF + 3 1.487400198210, 1.633825208923, 1.785824856516, 1.951549831480, NiF + 4 2.102574950842, 2.251524752695, 2.401774988353, 2.573525065976, NiF + 5 2.933750155483, 3.237600184437, 3.448425061262, 3.561400174200, NiF + 6 3.669549968921, 3.770250421427, 3.865024790066, 4.058775146672, NiF + 7 4.149924638142, 4.222124901539, 4.290924786646, 4.330049935694, NiF + 8 4.368725097876, 4.424900160409, 4.474925353475, 4.515550253091, NiF + 9 4.554825268625, 4.607150014069, 4.671599814479, 4.731499864560, NiF + A 4.793449746944, 4.866775153342, 4.940574698352, 5.108874841153, NiF + B 5.289949958732, 5.513149937963, 5.658225143146, 5.822100132452, NiF + C 5.929350162349, 5.972474842731, 6.000000000000, 12*0.0D+00/ NiF + DATA K_NiF/ 070820 + 1 6.05121941D-05, 6.42878482D-02, 1.60279994D-01, 4.03997316D-01, NiF + 2 9.97613626D-01, 2.34911223D+00, 3.63087700D+00, 4.92404221D+00, NiF + 3 6.10010246D+00, 7.06172995D+00, 7.83832056D+00, 8.51036955D+00, NiF + 4 9.01953584D+00, 9.45930644D+00, 9.85760669D+00, 1.02651135D+01, NiF + 5 1.09726973D+01, 1.14425747D+01, 1.17085384D+01, 1.18328689D+01, NiF + 6 1.19424619D+01, 1.20397666D+01, 1.21330549D+01, 1.23748223D+01, NiF + 7 1.25378750D+01, 1.26933685D+01, 1.28597988D+01, 1.29620155D+01, NiF + 8 1.30699062D+01, 1.32447801D+01, 1.34272372D+01, 1.35983110D+01, NiF + 9 1.37825520D+01, 1.40490750D+01, 1.43907967D+01, 1.47032955D+01, NiF + A 1.50100204D+01, 1.53455717D+01, 1.56525631D+01, 1.62512646D+01, NiF + B 1.67745471D+01, 1.73053215D+01, 1.76057974D+01, 1.79172728D+01, NiF + C 1.81094887D+01, 1.81847511D+01, 1.82322597D+01, 12*0.0D+00/ NiF + DATA TK_CuF/ 070820 + 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019974974142, CuF + 2 1.051025005202, 1.130850138034, 1.226174920404, 1.334175028473, CuF + 3 1.406175000292, 1.478924986563, 1.618174854637, 1.772025035334, CuF + 4 1.928324793525, 2.040299918696, 2.161225121163, 2.272500031588, CuF + 5 2.377774640774, 2.717599768008, 2.908725047777, 3.228724753230, CuF + 6 3.390575256570, 3.537225312889, 3.653450002704, 3.754349972288, CuF + 7 3.837874707122, 3.921574823419, 3.997650394664, 4.087274660361, CuF + 8 4.135650126525, 4.184025215314, 4.245925106246, 4.312974914333, CuF + 9 4.385700104118, 4.427649802907, 4.471200072799, 4.512124872412, CuF + A 4.552299807074, 4.607500092333, 4.671474835725, 4.725050382034, CuF + B 4.780399818218, 4.849425254747, 4.919700009371, 5.075900002341, CuF + C 5.260950078817, 5.382899782186, 5.499075164190, 5.651049830309, CuF + D 5.821049918981, 5.928650014740, 5.972224885608, 6.000000000000, CuF + E 7*0.0D+00/ CuF + DATA K_CuF/ 070820 + 1 4.11958308D-06, 5.74897068D-02, 1.42097167D-01, 3.58119892D-01, CuF + 2 8.85749157D-01, 2.09529996D+00, 3.30268065D+00, 4.41946007D+00, CuF + 3 5.04409891D+00, 5.59511966D+00, 6.46869497D+00, 7.22401325D+00, CuF + 4 7.83156764D+00, 8.19588355D+00, 8.54087153D+00, 8.82429878D+00, CuF + 5 9.06795976D+00, 9.71187140D+00, 9.98471351D+00, 1.03247530D+01, CuF + 6 1.04553733D+01, 1.05630612D+01, 1.06510052D+01, 1.07303971D+01, CuF + 7 1.07948319D+01, 1.08579405D+01, 1.09222000D+01, 1.10304055D+01, CuF + 8 1.11139774D+01, 1.12182632D+01, 1.13791368D+01, 1.15802491D+01, CuF + 9 1.18258361D+01, 1.19848147D+01, 1.21691393D+01, 1.23634941D+01, CuF + A 1.25736638D+01, 1.28853061D+01, 1.32593521D+01, 1.35677298D+01, CuF + B 1.38727194D+01, 1.42280824D+01, 1.45597919D+01, 1.51965074D+01, CuF + C 1.58053650D+01, 1.61423801D+01, 1.64282636D+01, 1.67633609D+01, CuF + D 1.71007081D+01, 1.72996166D+01, 1.73776783D+01, 1.74267861D+01, CuF + E 7*0.0D+00/ CuF + DATA TK_ZnF/ 070820 + 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019324964131, ZnF + 2 1.049375162237, 1.126625036464, 1.218475049956, 1.322825161996, ZnF + 3 1.392224920676, 1.462275094795, 1.596824821782, 1.745549906402, ZnF + 4 1.897350027780, 2.023074931140, 2.159374966499, 2.283250144244, ZnF + 5 2.406875129174, 2.581825303134, 2.769625391100, 3.259100031194, ZnF + 6 3.394400330818, 3.510675113226, 3.729174689247, 3.821975106758, ZnF + 7 3.915124941992, 3.956925348882, 3.997200355627, 4.070374791210, ZnF + 8 4.120950074701, 4.171099897945, 4.252599590774, 4.290049932882, ZnF + 9 4.330124952204, 4.387949903984, 4.449774838681, 4.510500145679, ZnF + A 4.565999795880, 4.645975280594, 4.702275295097, 4.765325284772, ZnF + B 4.831800330502, 4.898574845085, 5.029674795483, 5.221475018739, ZnF + C 5.340600042414, 5.451975234573, 5.620324962502, 5.806850000238, ZnF + D 5.922424671131, 5.969825230398, 6.000000000000, 8*0.0D+00/ ZnF + DATA K_ZnF/ 070820 + 1 -4.80438803D-05, 5.22860667D-02, 1.27646492D-01, 3.20695687D-01, ZnF + 2 7.94430062D-01, 1.88528985D+00, 2.97776254D+00, 4.00008131D+00, ZnF + 3 4.57496530D+00, 5.08476266D+00, 5.90260798D+00, 6.61756417D+00, ZnF + 4 7.20065949D+00, 7.60332680D+00, 7.98118199D+00, 8.28551984D+00, ZnF + 5 8.55961824D+00, 8.90160436D+00, 9.21028304D+00, 9.77296666D+00, ZnF + 6 9.88336729D+00, 9.96721287D+00, 1.01004134D+01, 1.01492021D+01, ZnF + 7 1.02000350D+01, 1.02275808D+01, 1.02608150D+01, 1.03539190D+01, ZnF + 8 1.04588426D+01, 1.06048133D+01, 1.09174876D+01, 1.10794481D+01, ZnF + 9 1.12581752D+01, 1.15227911D+01, 1.18212692D+01, 1.21433807D+01, ZnF + A 1.24658849D+01, 1.29551847D+01, 1.32955225D+01, 1.36576654D+01, ZnF + B 1.40111930D+01, 1.43358411D+01, 1.48919232D+01, 1.55506292D+01, ZnF + C 1.58914456D+01, 1.61753930D+01, 1.65570795D+01, 1.69325878D+01, ZnF + D 1.71477713D+01, 1.72330738D+01, 1.72866060D+01, 8*0.0D+00/ ZnF + DATA TK_GaF/ 070820 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021099994014, GaF + 2 1.053899791644, 1.138149828472, 1.239599819991, 1.354225008231, GaF + 3 1.430349824424, 1.506150142125, 1.650025098376, 1.807174900994, GaF + 4 1.971274829329, 2.130799963805, 2.296824778328, 2.465849997850, GaF + 5 2.605274605505, 2.714425037504, 2.950374891691, 3.107650059802, GaF + 6 3.280149775906, 3.511350003243, 3.708675250303, 3.785649982463, GaF + 7 3.870099913649, 3.934350294684, 3.996825275342, 4.037975303395, GaF + 8 4.079624996256, 4.140650230080, 4.201275079464, 4.241525117464, GaF + 9 4.285049854105, 4.321675044914, 4.358974819495, 4.432724928830, GaF + A 4.462449635981, 4.494125029877, 4.531625089373, 4.567400085166, GaF + B 4.615449869591, 4.669124894927, 4.736925068669, 4.805800174627, GaF + C 4.876624725092, 4.946625050648, 5.123200308884, 5.295574988802, GaF + D 5.505450038212, 5.653474976959, 5.823725015869, 5.929650225610, GaF + E 5.972624865181, 6.000000000000, 5*0.0D+00/ GaF + DATA K_GaF/ 070820 + 1 5.19123441D-05, 5.97365482D-02, 1.50058528D-01, 3.77423066D-01, GaF + 2 9.31778220D-01, 2.19362399D+00, 3.45067277D+00, 4.59664328D+00, GaF + 3 5.22931719D+00, 5.77644004D+00, 6.63318629D+00, 7.36437567D+00, GaF + 4 7.96845025D+00, 8.44910749D+00, 8.87543785D+00, 9.26059692D+00, GaF + 5 9.55635073D+00, 9.77742450D+00, 1.02118885D+01, 1.04558962D+01, GaF + 6 1.06777310D+01, 1.09074114D+01, 1.10490645D+01, 1.10907115D+01, GaF + 7 1.11292231D+01, 1.11588150D+01, 1.11975450D+01, 1.12341413D+01, GaF + 8 1.12832870D+01, 1.13776779D+01, 1.14910770D+01, 1.15720007D+01, GaF + 9 1.16615796D+01, 1.17382428D+01, 1.18188209D+01, 1.19978486D+01, GaF + A 1.20832787D+01, 1.21858183D+01, 1.23234810D+01, 1.24697479D+01, GaF + B 1.26826325D+01, 1.29306386D+01, 1.32411921D+01, 1.35404852D+01, GaF + C 1.38256348D+01, 1.40844894D+01, 1.46487856D+01, 1.51055369D+01, GaF + D 1.55774550D+01, 1.58729006D+01, 1.61870821D+01, 1.63725464D+01, GaF + E 1.64460818D+01, 1.64924754D+01, 5*0.0D+00/ GaF + DATA TK_GeF/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, GeF + 2 1.050525088603, 1.129525108271, 1.224524886520, 1.331849971755, GeF + 3 1.402700148499, 1.474399882592, 1.612175179346, 1.765874889605, GeF + 4 1.910774858850, 2.196124939636, 2.299375063546, 2.407700232249, GeF + 5 2.533125165896, 2.671149883852, 2.870324960196, 3.077350322049, GeF + 6 3.276850013582, 3.400524740486, 3.528400005915, 3.668249708028, GeF + 7 3.778100066662, 3.859074817535, 3.943999867877, 4.010275192496, GeF + 8 4.068824895545, 4.122550398267, 4.158850040767, 4.194574771032, GeF + 9 4.256324909032, 4.321900090158, 4.386175025022, 4.436450182551, GeF + A 4.483049995994, 4.521775148329, 4.557724919487, 4.608299954690, GeF + B 4.663450214928, 4.720425190561, 4.775624738836, 4.844350126851, GeF + C 4.914050120222, 5.069524773132, 5.246250146978, 5.472999947452, GeF + D 5.636200026725, 5.818624938758, 5.926974858912, 5.971599992799, GeF + E 6.000000000000, 6*0.0D+00/ GeF + DATA K_GeF/ 070820 + 1 7.82079665D-05, 5.28145592D-02, 1.30227137D-01, 3.28023139D-01, GeF + 2 8.11822096D-01, 1.92244609D+00, 3.04202782D+00, 4.07797485D+00, GeF + 3 4.65405443D+00, 5.16509054D+00, 5.98279061D+00, 6.70117500D+00, GeF + 4 7.24464516D+00, 8.08070654D+00, 8.34381901D+00, 8.61300432D+00, GeF + 5 8.91929352D+00, 9.24339185D+00, 9.66500024D+00, 1.00252252D+01, GeF + 6 1.02976549D+01, 1.04375123D+01, 1.05651895D+01, 1.06882054D+01, GeF + 7 1.07707309D+01, 1.08210172D+01, 1.08646997D+01, 1.08999013D+01, GeF + 8 1.09452166D+01, 1.10123732D+01, 1.10764878D+01, 1.11548312D+01, GeF + 9 1.13196086D+01, 1.15206809D+01, 1.17353915D+01, 1.19202404D+01, GeF + A 1.21123935D+01, 1.22904478D+01, 1.24698462D+01, 1.27385929D+01, GeF + B 1.30402409D+01, 1.33470841D+01, 1.36310803D+01, 1.39609007D+01, GeF + C 1.42672548D+01, 1.48578384D+01, 1.54051274D+01, 1.59741835D+01, GeF + D 1.63225348D+01, 1.66730104D+01, 1.68676506D+01, 1.69455914D+01, GeF + E 1.69946111D+01, 6*0.0D+00/ GeF + DATA TK_AsF/ 070820 + 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020449982499, AsF + 2 1.052274796699, 1.134000208651, 1.231775065445, 1.342525195783, AsF + 3 1.415274956031, 1.487950125328, 1.621374913860, 1.773625069414, AsF + 4 1.945725181819, 2.067475120382, 2.187175033812, 2.302899866594, AsF + 5 2.407350232745, 2.713124757015, 2.852200000431, 2.994699945268, AsF + 6 3.269775412036, 3.443399970846, 3.576025027710, 3.697500249448, AsF + 7 3.772200074213, 3.859974668610, 3.931200108015, 4.008899999595, AsF + 8 4.082500453389, 4.195474804359, 4.270575357678, 4.346475027066, AsF + 9 4.423874944048, 4.463099756615, 4.503324758656, 4.552474776986, AsF + A 4.616024991683, 4.670500001447, 4.748425262609, 4.830500052480, AsF + B 4.898124923020, 4.963349803202, 5.117550288479, 5.291349724291, AsF + C 5.507724746071, 5.657375236072, 5.826875196392, 5.930675189572, AsF + D 5.973024950739, 6.000000000000, 9*0.0D+00/ AsF + DATA K_AsF/ 070820 + 1 1.33612280D-05, 5.71635842D-02, 1.42603185D-01, 3.58664247D-01, AsF + 2 8.87057314D-01, 2.09405437D+00, 3.29652884D+00, 4.40384695D+00, AsF + 3 5.01258537D+00, 5.54342720D+00, 6.35378330D+00, 7.07528884D+00, AsF + 4 7.69858072D+00, 8.05079574D+00, 8.34774410D+00, 8.60235464D+00, AsF + 5 8.81175285D+00, 9.33142587D+00, 9.52306635D+00, 9.69242426D+00, AsF + 6 9.95397561D+00, 1.00848833D+01, 1.01766841D+01, 1.02621145D+01, AsF + 7 1.03147440D+01, 1.03705598D+01, 1.04047491D+01, 1.04264899D+01, AsF + 8 1.04352779D+01, 1.04548800D+01, 1.04990604D+01, 1.05904136D+01, AsF + 9 1.07514193D+01, 1.08668643D+01, 1.10120863D+01, 1.12245201D+01, AsF + A 1.15406849D+01, 1.18285288D+01, 1.22365041D+01, 1.26390947D+01, AsF + B 1.29434517D+01, 1.32133324D+01, 1.37687196D+01, 1.42839377D+01, AsF + C 1.48123832D+01, 1.51288214D+01, 1.54551573D+01, 1.56428946D+01, AsF + D 1.57174332D+01, 1.57643687D+01, 9*0.0D+00/ AsF + DATA TK_SeF/ 070820 + 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019949973757, SeF + 2 1.051000009372, 1.130725135634, 1.225724912895, 1.334075025860, SeF + 3 1.404550186948, 1.475324901124, 1.609350118933, 1.757850183293, SeF + 4 1.922050124802, 2.097174903355, 2.272350056899, 2.431750000200, SeF + 5 2.613899953426, 2.785850029703, 3.033725060933, 3.174975189802, SeF + 6 3.357975008958, 3.620975108160, 3.845300219721, 3.932474879240, SeF + 7 4.020675360685, 4.102250007762, 4.181525048169, 4.226725088583, SeF + 8 4.271750170731, 4.368100208545, 4.454874945553, 4.499250134430, SeF + 9 4.540999799298, 4.608724881567, 4.661650199718, 4.716049976525, SeF + A 4.769700381801, 4.841924836788, 4.913775166004, 5.081975352885, SeF + B 5.270125427916, 5.392249966924, 5.505150087662, 5.663400234748, SeF + C 5.815299655598, 5.926774891931, 5.971599992799, 6.000000000000, SeF + D 11*0.0D+00/ SeF + DATA K_SeF/ 070820 + 1 -1.62101946D-06, 5.60935142D-02, 1.38656079D-01, 3.49038098D-01, SeF + 2 8.64018945D-01, 2.04356157D+00, 3.21956401D+00, 4.31535821D+00, SeF + 3 4.91441962D+00, 5.44167326D+00, 6.27443639D+00, 7.00325147D+00, SeF + 4 7.64055990D+00, 8.18729580D+00, 8.64501616D+00, 9.00919868D+00, SeF + 5 9.37399623D+00, 9.66955660D+00, 1.00275583D+01, 1.02069675D+01, SeF + 6 1.04195008D+01, 1.06931047D+01, 1.09084701D+01, 1.09890420D+01, SeF + 7 1.10701928D+01, 1.11502162D+01, 1.12456064D+01, 1.13158204D+01, SeF + 8 1.14025199D+01, 1.16580159D+01, 1.19841732D+01, 1.21917226D+01, SeF + 9 1.24113947D+01, 1.28031746D+01, 1.31208726D+01, 1.34418439D+01, SeF + A 1.37440102D+01, 1.41214853D+01, 1.44620991D+01, 1.51375391D+01, SeF + B 1.57371286D+01, 1.60640026D+01, 1.63346397D+01, 1.66761569D+01, SeF + C 1.69738841D+01, 1.71788609D+01, 1.72587512D+01, 1.73087168D+01, SeF + D 11*0.0D+00/ SeF + DATA TK_BrF/ 070820 + 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020174977627, BrF + 2 1.051524921800, 1.132125162512, 1.227599945437, 1.336500071975, BrF + 3 1.410724865590, 1.485575154581, 1.627975076028, 1.779150195278, BrF + 4 1.948999977529, 2.120249934415, 2.286950263248, 2.452475320833, BrF + 5 2.615874947112, 2.766550084261, 2.906550058538, 3.206425222707, BrF + 6 3.351450146315, 3.486950060002, 3.692625111511, 3.780274800095, BrF + 7 3.869350003144, 3.943150019880, 4.027025054119, 4.095425182376, BrF + 8 4.170000089036, 4.247150368584, 4.293624768673, 4.338249777011, BrF + 9 4.470200245887, 4.508299873318, 4.545050089589, 4.633824967875, BrF + A 4.698450066911, 4.764800295509, 4.841824854367, 4.919349937977, BrF + B 5.084300154815, 5.273074934367, 5.393025040278, 5.503974894809, BrF + C 5.651424910215, 5.817575116874, 5.927549782783, 5.971774962785, BrF + D 6.000000000000, 10*0.0D+00/ BrF + DATA K_BrF/ 070820 + 1 -4.33771027D-05, 6.01182763D-02, 1.48897171D-01, 3.75424093D-01, BrF + 2 9.28033012D-01, 2.19298610D+00, 3.44335969D+00, 4.60538547D+00, BrF + 3 5.26724073D+00, 5.84712731D+00, 6.75571435D+00, 7.50898328D+00, BrF + 4 8.17331670D+00, 8.71081877D+00, 9.14967361D+00, 9.52643364D+00, BrF + 5 9.84793611D+00, 1.01013144D+01, 1.03019726D+01, 1.06429658D+01, BrF + 6 1.07787567D+01, 1.08914853D+01, 1.09981279D+01, 1.09946905D+01, BrF + 7 1.09595476D+01, 1.09171245D+01, 1.08691070D+01, 1.08403687D+01, BrF + 8 1.08336491D+01, 1.08809829D+01, 1.09528408D+01, 1.10604345D+01, BrF + 9 1.16013088D+01, 1.18135837D+01, 1.20375046D+01, 1.26234227D+01, BrF + A 1.30540255D+01, 1.34746685D+01, 1.39235225D+01, 1.43299059D+01, BrF + B 1.50583927D+01, 1.57150163D+01, 1.60615319D+01, 1.63462369D+01, BrF + C 1.66844707D+01, 1.70257303D+01, 1.72348464D+01, 1.73160138D+01, BrF + D 1.73670547D+01, 10*0.0D+00/ BrF + DATA TK_RbF/ 070820 + 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, RbF + 2 1.049675168927, 1.127375048886, 1.219924812374, 1.325174829727, RbF + 3 1.395324978040, 1.466800186168, 1.605050024369, 1.755225114524, RbF + 4 1.906574944145, 2.025199655398, 2.145600342839, 2.259400103586, RbF + 5 2.377324610633, 2.531024942269, 2.697550230187, 3.066349874913, RbF + 6 3.299425067468, 3.468149854530, 3.549150015470, 3.630600021153, RbF + 7 3.681075115603, 3.752599598963, 3.810800278639, 3.851775070280, RbF + 8 3.892624959907, 3.942750091410, 4.000049991427, 4.075049803593, RbF + 9 4.153949902171, 4.230524642570, 4.303374963827, 4.371750252668, RbF + A 4.430825167673, 4.471400038181, 4.512324838780, 4.569024850065, RbF + B 4.636749936490, 4.691124831613, 4.752299625399, 4.817200072804, RbF + C 4.882874760318, 5.013550031427, 5.204375043507, 5.326700174083, RbF + D 5.445024677411, 5.617325268292, 5.805425236593, 5.921749786856, RbF + E 5.969575177812, 6.000000000000, 5*0.0D+00/ RbF + DATA K_RbF/ 070820 + 1 -8.69112123D-05, 5.49559818D-02, 1.34652191D-01, 3.39368153D-01, RbF + 2 8.40131941D-01, 1.99181668D+00, 3.14471099D+00, 4.22145290D+00, RbF + 3 4.82644189D+00, 5.36626039D+00, 6.23291589D+00, 6.97230831D+00, RbF + 4 7.56513352D+00, 7.95145544D+00, 8.28946917D+00, 8.56816497D+00, RbF + 5 8.82188166D+00, 9.10683322D+00, 9.36521036D+00, 9.78805249D+00, RbF + 6 9.97443116D+00, 1.00792549D+01, 1.01236303D+01, 1.01704989D+01, RbF + 7 1.02067635D+01, 1.02834347D+01, 1.03841874D+01, 1.04816706D+01, RbF + 8 1.05998462D+01, 1.07666535D+01, 1.09733492D+01, 1.12481864D+01, RbF + 9 1.15262745D+01, 1.17802146D+01, 1.20104481D+01, 1.22272271D+01, RbF + A 1.24309394D+01, 1.25891120D+01, 1.27684581D+01, 1.30488814D+01, RbF + B 1.34148871D+01, 1.37140995D+01, 1.40409330D+01, 1.43673645D+01, RbF + C 1.46728889D+01, 1.52082966D+01, 1.58460057D+01, 1.61872495D+01, RbF + D 1.64806488D+01, 1.68603965D+01, 1.72300803D+01, 1.74424896D+01, RbF + E 1.75270979D+01, 1.75802139D+01, 5*0.0D+00/ RbF + DATA TK_SrF/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, SrF + 2 1.050525088603, 1.129525108271, 1.223974869990, 1.330799950846, SrF + 3 1.400925112949, 1.471899830890, 1.608575093670, 1.763624842518, SrF + 4 1.921375108622, 2.030949932194, 2.144700381596, 2.253399786996, SrF + 5 2.359349758446, 2.660574979356, 2.827800283454, 3.026049850122, SrF + 6 3.250699885585, 3.337974726260, 3.427124842564, 3.502824638970, SrF + 7 3.575724961143, 3.687599987568, 3.752449585821, 3.819224813997, SrF + 8 3.880999947758, 3.940899794661, 4.058700130965, 4.115424865331, SrF + 9 4.174375059981, 4.241800175994, 4.310950248323, 4.372000307034, SrF + A 4.427849845976, 4.466674882970, 4.506874805956, 4.540949808424, SrF + B 4.573625027192, 4.641900017653, 4.698800012203, 4.757974801479, SrF + C 4.825049800293, 4.892824984204, 5.027825092559, 5.216849842094, SrF + D 5.337399647894, 5.452900285426, 5.621950307475, 5.805700190981, SrF + E 5.921974748281, 5.969675198846, 6.000000000000, 4*0.0D+00/ SrF + DATA K_SrF/ 070820 + 1 -9.77895502D-05, 5.16331964D-02, 1.27571127D-01, 3.21605584D-01, SrF + 2 7.96244783D-01, 1.88609897D+00, 2.97943409D+00, 3.99385968D+00, SrF + 3 4.55577105D+00, 5.05518687D+00, 5.85778925D+00, 6.57545477D+00, SrF + 4 7.15651063D+00, 7.49644308D+00, 7.80813116D+00, 8.07470346D+00, SrF + 5 8.30971235D+00, 8.86124786D+00, 9.10011305D+00, 9.33064415D+00, SrF + 6 9.53649005D+00, 9.60375770D+00, 9.66704933D+00, 9.71910923D+00, SrF + 7 9.77261545D+00, 9.87941545D+00, 9.96678831D+00, 1.00840688D+01, SrF + 8 1.02208604D+01, 1.03792147D+01, 1.07384425D+01, 1.09160247D+01, SrF + 9 1.10940781D+01, 1.12860879D+01, 1.14723119D+01, 1.16364967D+01, SrF + A 1.18000545D+01, 1.19295559D+01, 1.20821075D+01, 1.22267102D+01, SrF + B 1.23767510D+01, 1.27121813D+01, 1.29968375D+01, 1.32837401D+01, SrF + C 1.35893819D+01, 1.38741186D+01, 1.43723307D+01, 1.49448342D+01, SrF + D 1.52539313D+01, 1.55204866D+01, 1.58723498D+01, 1.62188443D+01, SrF + E 1.64247376D+01, 1.65069358D+01, 1.65586040D+01, 4*0.0D+00/ SrF + DATA TK_YF/ 070820 + 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021274997114, YF + 2 1.054374802663, 1.139349859814, 1.241774791551, 1.357250086968, YF + 3 1.432374875681, 1.507425161684, 1.648925064660, 1.808049917852, YF + 4 1.971249828658, 2.100950228319, 2.224925377455, 2.341424914255, YF + 5 2.451800179606, 2.753774858970, 2.950649951206, 3.190274623725, YF + 6 3.309100217526, 3.421499839074, 3.626299768276, 3.698300108091, YF + 7 3.772050100922, 3.871450192932, 3.973925153770, 4.042374548677, YF + 8 4.112325165280, 4.186300210003, 4.254249966601, 4.300375145927, YF + 9 4.343524962316, 4.439699623387, 4.474300223142, 4.510825091026, YF + A 4.562849956169, 4.619424969320, 4.670150060937, 4.741475083392, YF + B 4.819724735014, 4.903325012240, 4.986399943659, 5.172299702925, YF + C 5.344000052671, 5.514300202395, 5.661550187481, 5.833825225162, YF + D 5.933750150661, 5.974150191370, 6.000000000000, 8*0.0D+00/ YF + DATA K_YF/ 070820 + 1 -7.69828930D-05, 6.18770477D-02, 1.55381163D-01, 3.91818628D-01, YF + 2 9.67621375D-01, 2.27575150D+00, 3.57715768D+00, 4.75790176D+00, YF + 3 5.39601693D+00, 5.95015373D+00, 6.81327241D+00, 7.57037798D+00, YF + 4 8.18266123D+00, 8.58762573D+00, 8.92994227D+00, 9.22611414D+00, YF + 5 9.49138490D+00, 1.01415356D+01, 1.04854528D+01, 1.08126084D+01, YF + 6 1.09433264D+01, 1.10539209D+01, 1.12599311D+01, 1.13482842D+01, YF + 7 1.14502796D+01, 1.15971756D+01, 1.17413492D+01, 1.18265199D+01, YF + 8 1.19042462D+01, 1.19798545D+01, 1.20484384D+01, 1.20981153D+01, YF + 9 1.21504973D+01, 1.23141221D+01, 1.23993547D+01, 1.25088311D+01, YF + A 1.26982278D+01, 1.29376619D+01, 1.31672531D+01, 1.34922498D+01, YF + B 1.38334352D+01, 1.41705817D+01, 1.44760264D+01, 1.50641564D+01, YF + C 1.55147416D+01, 1.58993997D+01, 1.61970274D+01, 1.65170121D+01, YF + D 1.66926333D+01, 1.67620273D+01, 1.68060036D+01, 8*0.0D+00/ YF + DATA TK_AgF/ 070820 + 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, AgF + 2 1.051174980181, 1.131225145233, 1.226399924158, 1.334300031740, AgF + 3 1.406125008633, 1.478774982682, 1.618699864831, 1.775425101460, AgF + 4 1.935449961603, 2.050425124914, 2.170499975658, 2.287000273763, AgF + 5 2.396250240710, 2.747075333684, 3.011399990914, 3.271100278035, AgF + 6 3.493375170500, 3.616725129385, 3.727274993869, 3.810775282647, AgF + 7 3.900774782607, 3.978424816573, 4.026349914016, 4.073949979253, AgF + 8 4.121175122894, 4.168149690789, 4.232800031992, 4.302924869808, AgF + 9 4.374700038151, 4.432249923620, 4.487450190504, 4.523999785725, AgF + A 4.559875384066, 4.608124984799, 4.661900250528, 4.719125069821, AgF + B 4.775249658447, 4.843374920707, 4.912850319999, 5.061675134861, AgF + C 5.241475085085, 5.358874835055, 5.471824948514, 5.635625127572, AgF + D 5.818250002371, 5.926799887803, 5.971525005662, 6.000000000000, AgF + E 7*0.0D+00/ AgF + DATA K_AgF/ 070820 + 1 -5.51786175D-05, 5.67824034D-02, 1.40881993D-01, 3.54897996D-01, AgF + 2 8.78189748D-01, 2.07708417D+00, 3.26878166D+00, 4.37242776D+00, AgF + 3 4.98917199D+00, 5.53411450D+00, 6.40346364D+00, 7.16405574D+00, AgF + 4 7.77689803D+00, 8.14429004D+00, 8.47993161D+00, 8.76852962D+00, AgF + 5 9.01122214D+00, 9.63241533D+00, 9.96407261D+00, 1.02045014D+01, AgF + 6 1.03593608D+01, 1.04265985D+01, 1.04744407D+01, 1.05036057D+01, AgF + 7 1.05341511D+01, 1.05728726D+01, 1.06126086D+01, 1.06722160D+01, AgF + 8 1.07563990D+01, 1.08658131D+01, 1.10507503D+01, 1.12796111D+01, AgF + 9 1.15337444D+01, 1.17583298D+01, 1.20032188D+01, 1.21848015D+01, AgF + A 1.23770352D+01, 1.26510754D+01, 1.29649030D+01, 1.32942246D+01, AgF + B 1.36031359D+01, 1.39532424D+01, 1.42804881D+01, 1.48874453D+01, AgF + C 1.54816841D+01, 1.58082754D+01, 1.60884552D+01, 1.64506136D+01, AgF + D 1.68110327D+01, 1.70101718D+01, 1.70897301D+01, 1.71397274D+01, AgF + E 7*0.0D+00/ AgF + DATA TK_CdF/ 070820 + 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019424965671, CdF + 2 1.049625167812, 1.127250046816, 1.219474886106, 1.324374923174, CdF + 3 1.393949952745, 1.465050150284, 1.600774910781, 1.748999972668, CdF + 4 1.901800117985, 2.026174870434, 2.158575104454, 2.289050110927, CdF + 5 2.410374930359, 2.592299774276, 2.748525245490, 3.236049878665, CdF + 6 3.394875434026, 3.530749892015, 3.709900051608, 3.803349945672, CdF + 7 3.897949952768, 3.980474649278, 4.051249974758, 4.107300019707, CdF + 8 4.162075285949, 4.242850266624, 4.281124982783, 4.323000129445, CdF + 9 4.382924791032, 4.452700307723, 4.501424768997, 4.536825238199, CdF + A 4.572050121903, 4.613924960023, 4.662575360032, 4.730049537830, CdF + B 4.798949963295, 4.910674992224, 5.030349817811, 5.133824979522, CdF + C 5.232875002331, 5.348925158213, 5.455675069502, 5.623250295906, CdF + D 5.811250215053, 5.923999974290, 5.970450190031, 6.000000000000, CdF + E 7*0.0D+00/ CdF + DATA K_CdF/ 070820 + 1 -3.84345935D-05, 5.16603213D-02, 1.26518216D-01, 3.18424451D-01, CdF + 2 7.88613186D-01, 1.87075390D+00, 2.95315960D+00, 3.96677464D+00, CdF + 3 4.53507251D+00, 5.04495734D+00, 5.85697999D+00, 6.55888276D+00, CdF + 4 7.13787100D+00, 7.53141823D+00, 7.89480113D+00, 8.21032632D+00, CdF + 5 8.47249158D+00, 8.81480418D+00, 9.06310827D+00, 9.61930724D+00, CdF + 6 9.75060825D+00, 9.85091232D+00, 9.97139387D+00, 1.00324479D+01, CdF + 7 1.00998599D+01, 1.01756606D+01, 1.02724990D+01, 1.03867881D+01, CdF + 8 1.05398526D+01, 1.08311046D+01, 1.09858383D+01, 1.11608159D+01, CdF + 9 1.14185134D+01, 1.17384297D+01, 1.19849701D+01, 1.21782454D+01, CdF + A 1.23805540D+01, 1.26289988D+01, 1.29197319D+01, 1.33110189D+01, CdF + B 1.36839345D+01, 1.42215406D+01, 1.47118685D+01, 1.50768243D+01, CdF + C 1.53851410D+01, 1.57059027D+01, 1.59706287D+01, 1.63424127D+01, CdF + D 1.67144460D+01, 1.69216206D+01, 1.70043226D+01, 1.70562394D+01, CdF + E 7*0.0D+00/ CdF + DATA TK_InF/ 070820 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021099994014, InF + 2 1.053924792224, 1.138299832390, 1.239449845599, 1.353799999654, InF + 3 1.431624856697, 1.509700219567, 1.656424959127, 1.807074897989, InF + 4 1.972149852824, 2.123500246467, 2.273824815842, 2.407325227294, InF + 5 2.597574867645, 2.740074790545, 2.877999680343, 2.988849956966, InF + 6 3.096200069531, 3.390600252173, 3.593274903885, 3.742975238099, InF + 7 3.804175119069, 3.867850257412, 4.012024898536, 4.052049836968, InF + 8 4.092949820818, 4.191674930766, 4.237850139029, 4.285399928101, InF + 9 4.350500292136, 4.431924979281, 4.462624654422, 4.495199925114, InF + A 4.533200157534, 4.569299803943, 4.616700135008, 4.670075073685, InF + B 4.742200236223, 4.813624814586, 4.901199863412, 4.991475080098, InF + C 5.148399888405, 5.334750085239, 5.514925346109, 5.661300132973, InF + D 5.832000347317, 5.933275052594, 5.973975153939, 6.000000000000, InF + E 7*0.0D+00/ InF + DATA K_InF/ 070820 + 1 6.25058178D-05, 5.91498920D-02, 1.48568760D-01, 3.73663831D-01, InF + 2 9.22914835D-01, 2.17401204D+00, 3.41531781D+00, 4.54856727D+00, InF + 3 5.18910855D+00, 5.74537322D+00, 6.60471653D+00, 7.29688382D+00, InF + 4 7.90024530D+00, 8.35441356D+00, 8.73932131D+00, 9.03793052D+00, InF + 5 9.40251962D+00, 9.63409331D+00, 9.83359460D+00, 9.98472575D+00, InF + 6 1.01282208D+01, 1.05007953D+01, 1.07113353D+01, 1.08287862D+01, InF + 7 1.08661396D+01, 1.08999593D+01, 1.09891135D+01, 1.10279464D+01, InF + 8 1.10768851D+01, 1.12264282D+01, 1.13052566D+01, 1.13894684D+01, InF + 9 1.15119918D+01, 1.16965145D+01, 1.17830752D+01, 1.18885863D+01, InF + A 1.20302423D+01, 1.21815127D+01, 1.23979899D+01, 1.26536385D+01, InF + B 1.29980559D+01, 1.33225908D+01, 1.36889350D+01, 1.40291818D+01, InF + C 1.45407298D+01, 1.50450179D+01, 1.54576123D+01, 1.57557261D+01, InF + D 1.60748388D+01, 1.62537572D+01, 1.63239686D+01, 1.63684198D+01, InF + E 7*0.0D+00/ InF + DATA TK_SnF/ 070820 + 1 1.000000000000, 1.003150059811, 1.007850194665, 1.020024974970, SnF + 2 1.051174980181, 1.131200144754, 1.226824931250, 1.335800061736, SnF + 3 1.409424834052, 1.483150101323, 1.623724969469, 1.771650022961, SnF + 4 1.925275136781, 2.048449855391, 2.177249815895, 2.320824886514, SnF + 5 2.550075169688, 2.681600037926, 2.829375039299, 2.920724955209, SnF + 6 3.011175028237, 3.244524953428, 3.332475440120, 3.429425174834, SnF + 7 3.524274735034, 3.622600416192, 3.807449890068, 3.879174939314, SnF + 8 3.952600317757, 4.008849988727, 4.057399896794, 4.098700110271, SnF + 9 4.139700277798, 4.194149838692, 4.260750090934, 4.318374975469, SnF + A 4.385900070814, 4.430475227616, 4.474575280489, 4.516250132543, SnF + B 4.554100113978, 4.615349848358, 4.666474710905, 4.724925374686, SnF + C 4.782775208827, 4.853099859845, 4.924150019103, 5.085449956744, SnF + D 5.270250406669, 5.503974894809, 5.653799922852, 5.821900091791, SnF + E 5.929050099088, 5.972374859882, 6.000000000000, 4*0.0D+00/ SnF + DATA K_SnF/ 070820 + 1 -9.16253484D-05, 5.25438220D-02, 1.30430481D-01, 3.28661875D-01, SnF + 2 8.13526368D-01, 1.92511589D+00, 3.03704956D+00, 4.07311542D+00, SnF + 3 4.66063491D+00, 5.17441290D+00, 5.98786015D+00, 6.66484049D+00, SnF + 4 7.22955133D+00, 7.60942214D+00, 7.95648244D+00, 8.29777943D+00, SnF + 5 8.76287682D+00, 8.99340705D+00, 9.23513010D+00, 9.38248235D+00, SnF + 6 9.52954292D+00, 9.90411516D+00, 1.00353608D+01, 1.01699513D+01, SnF + 7 1.02906854D+01, 1.04039170D+01, 1.05771870D+01, 1.06277693D+01, SnF + 8 1.06724544D+01, 1.07075468D+01, 1.07446930D+01, 1.07858840D+01, SnF + 9 1.08387444D+01, 1.09298940D+01, 1.10718975D+01, 1.12166079D+01, SnF + A 1.14100786D+01, 1.15565894D+01, 1.17222621D+01, 1.19009405D+01, SnF + B 1.20810299D+01, 1.23977183D+01, 1.26715918D+01, 1.29800839D+01, SnF + C 1.32713466D+01, 1.36008659D+01, 1.39053940D+01, 1.45016913D+01, SnF + D 1.50573683D+01, 1.56275056D+01, 1.59413658D+01, 1.62621435D+01, SnF + E 1.64542619D+01, 1.65298384D+01, 1.65774810D+01, 4*0.0D+00/ SnF + DATA TK_SbF/ 070820 + 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020474982942, SbF + 2 1.052299792529, 1.134125211895, 1.231300052100, 1.341675188207, SbF + 3 1.415874969262, 1.490549791813, 1.632075161019, 1.784099818152, SbF + 4 1.960200059282, 2.126624710959, 2.286350137067, 2.532850211945, SbF + 5 2.635475159637, 2.742275264427, 3.013349984504, 3.255125081701, SbF + 6 3.585599943172, 3.712299664678, 3.843299898500, 3.913900152042, SbF + 7 3.991375073776, 4.068150000661, 4.170250045607, 4.241675149389, SbF + 8 4.335175015904, 4.472749899918, 4.513650057041, 4.552849847345, SbF + 9 4.613225081127, 4.663625185907, 4.723024967960, 4.783175143419, SbF + A 4.861499985440, 4.941374872232, 5.098124976728, 5.303324944826, SbF + B 5.505600013488, 5.652550130955, 5.823750011830, 5.930400234322, SbF + C 5.972874918654, 6.000000000000, 13*0.0D+00/ SbF + DATA K_SbF/ 070820 + 1 4.41641246D-05, 5.67279964D-02, 1.41470892D-01, 3.56198696D-01, SbF + 2 8.80282161D-01, 2.07890208D+00, 3.26504540D+00, 4.36170693D+00, SbF + 3 4.97836248D+00, 5.51885974D+00, 6.36629615D+00, 7.08127129D+00, SbF + 4 7.73297083D+00, 8.23078586D+00, 8.63511381D+00, 9.14537817D+00, SbF + 5 9.31601210D+00, 9.46742877D+00, 9.75281870D+00, 9.92978542D+00, SbF + 6 1.01305043D+01, 1.02165244D+01, 1.03096324D+01, 1.03574030D+01, SbF + 7 1.04072014D+01, 1.04594892D+01, 1.05575673D+01, 1.06645114D+01, SbF + 8 1.08655017D+01, 1.13145307D+01, 1.14955863D+01, 1.16899947D+01, SbF + 9 1.20179534D+01, 1.23033433D+01, 1.26365816D+01, 1.29595566D+01, SbF + A 1.33499014D+01, 1.37106722D+01, 1.43189043D+01, 1.49574066D+01, SbF + B 1.54655847D+01, 1.57844387D+01, 1.61201394D+01, 1.63153624D+01, SbF + C 1.63908214D+01, 1.64384185D+01, 13*0.0D+00/ SbF + DATA TK_IF/ 070820 + 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, IF + 2 1.051949850910, 1.133250189181, 1.229550002427, 1.339100136273, IF + 3 1.414874947605, 1.491774812738, 1.637824827477, 1.790024973250, IF + 4 1.963775120035, 2.136899905326, 2.303224933982, 2.472024941901, IF + 5 2.660249912402, 2.810650310889, 2.965675047233, 3.213299793792, IF + 6 3.345600188993, 3.474825344833, 3.562050066934, 3.671349829854, IF + 7 3.748900175646, 3.828225218622, 3.964224990789, 4.048649897119, IF + 8 4.114149922889, 4.166299748817, 4.212299654340, 4.247750401190, IF + 9 4.280749901331, 4.326450112837, 4.373625222667, 4.489199903612, IF + A 4.524799663705, 4.557049949184, 4.644375311869, 4.696875085499, IF + B 4.749050159299, 4.834925058428, 4.913025290865, 5.075049824576, IF + C 5.168524756356, 5.281500044741, 5.389675261724, 5.498150307459, IF + D 5.647075097939, 5.818599942999, 5.927699814413, 5.971849949922, IF + E 6.000000000000, 6*0.0D+00/ IF + DATA K_IF/ 070820 + 1 -3.97140889D-05, 6.01804350D-02, 1.49277751D-01, 3.75583854D-01, IF + 2 9.28927567D-01, 2.19430574D+00, 3.44333291D+00, 4.59967365D+00, IF + 3 5.26689722D+00, 5.85348789D+00, 6.76729249D+00, 7.50937561D+00, IF + 4 8.17393067D+00, 8.70527820D+00, 9.13358476D+00, 9.50702292D+00, IF + 5 9.85893535D+00, 1.00939866D+01, 1.02975617D+01, 1.05556213D+01, IF + 6 1.06672328D+01, 1.07610981D+01, 1.08107986D+01, 1.08380364D+01, IF + 7 1.08192070D+01, 1.07646902D+01, 1.06263283D+01, 1.05472773D+01, IF + 8 1.05106439D+01, 1.05113666D+01, 1.05450967D+01, 1.05970113D+01, IF + 9 1.06666800D+01, 1.07950516D+01, 1.09612280D+01, 1.14942336D+01, IF + A 1.16939401D+01, 1.18870939D+01, 1.24419872D+01, 1.27763069D+01, IF + B 1.30962162D+01, 1.35838069D+01, 1.39814725D+01, 1.46794299D+01, IF + C 1.50172019D+01, 1.53759374D+01, 1.56789214D+01, 1.59516049D+01, IF + D 1.62873948D+01, 1.66341774D+01, 1.68388062D+01, 1.69188899D+01, IF + E 1.69692402D+01, 6*0.0D+00/ IF + DATA TK_CsF/ 070820 + 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, CsF + 2 1.049700169484, 1.127425049714, 1.219949808277, 1.325199830135, CsF + 3 1.395524982902, 1.467175193858, 1.606150039751, 1.756100137476, CsF + 4 1.906424970716, 2.025624749131, 2.146825140833, 2.260300181867, CsF + 5 2.382799768050, 2.537250337968, 2.705575051698, 3.024399728042, CsF + 6 3.242750257840, 3.330900105806, 3.419850060212, 3.502549578107, CsF + 7 3.582200405142, 3.643425117645, 3.715675051503, 3.767399932596, CsF + 8 3.809025202142, 3.851000200928, 3.902425129545, 3.960999869388, CsF + 9 4.042324557586, 4.128174731366, 4.215275124547, 4.296574797885, CsF + A 4.367150236856, 4.430750180518, 4.471225068472, 4.512274847188, CsF + B 4.569074841679, 4.636774932419, 4.691074820969, 4.752549603143, CsF + C 4.817625117179, 4.883199830355, 5.013975120847, 5.204100090593, CsF + D 5.326550142136, 5.445724837284, 5.619350000462, 5.807374913160, CsF + E 5.922399675417, 5.969825230398, 6.000000000000, 4*0.0D+00/ CsF + DATA K_CsF/ 070820 + 1 1.76291173D-05, 5.49602189D-02, 1.34511309D-01, 3.38855106D-01, CsF + 2 8.39112930D-01, 1.98901897D+00, 3.13949572D+00, 4.21435631D+00, CsF + 3 4.81973084D+00, 5.35972417D+00, 6.22851222D+00, 6.96457658D+00, CsF + 4 7.55207709D+00, 7.93905127D+00, 8.27708752D+00, 8.55217452D+00, CsF + 5 8.81163686D+00, 9.09195999D+00, 9.34694911D+00, 9.71374527D+00, CsF + 6 9.89723096D+00, 9.95907265D+00, 1.00161057D+01, 1.00670929D+01, CsF + 7 1.01203053D+01, 1.01720551D+01, 1.02622303D+01, 1.03588629D+01, CsF + 8 1.04604808D+01, 1.05832454D+01, 1.07542974D+01, 1.09632305D+01, CsF + 9 1.12544467D+01, 1.15456691D+01, 1.18192967D+01, 1.20596175D+01, CsF + A 1.22683227D+01, 1.24749891D+01, 1.26258643D+01, 1.27992544D+01, CsF + B 1.30720806D+01, 1.34295516D+01, 1.37225236D+01, 1.40452344D+01, CsF + C 1.43673200D+01, 1.46679110D+01, 1.51967166D+01, 1.58250382D+01, CsF + D 1.61632750D+01, 1.64559174D+01, 1.68349264D+01, 1.72013954D+01, CsF + E 1.74100707D+01, 1.74935176D+01, 1.75459348D+01, 4*0.0D+00/ CsF + DATA TK_BaF/ 070820 + 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019924973372, BaF + 2 1.050925021882, 1.130525131794, 1.225599910809, 1.333275004952, BaF + 3 1.404500185909, 1.476624930154, 1.615199794826, 1.768849949555, BaF + 4 1.924325168830, 2.022625005911, 2.121875279839, 2.302499783654, BaF + 5 2.794374932249, 2.987750139663, 3.143600157410, 3.226375158730, BaF + 6 3.302024849984, 3.402325127683, 3.478699759207, 3.529249859221, BaF + 7 3.579375032834, 3.647000101536, 3.718950030677, 3.776299905095, BaF + 8 3.858574900272, 3.926349970445, 4.043549755696, 4.134050035998, BaF + 9 4.216224954454, 4.298674907520, 4.358799847988, 4.425100165081, BaF + A 4.482525085366, 4.522874957315, 4.559375276024, 4.615999986374, BaF + B 4.663550198345, 4.722649887686, 4.779949743362, 4.848049951672, BaF + C 4.917299592726, 5.062325019254, 5.261449992629, 5.386999890442, BaF + D 5.506674836294, 5.666124762192, 5.815824768711, 5.926949863040, BaF + E 5.971699975648, 6.000000000000, 5*0.0D+00/ BaF + DATA K_BaF/ 070820 + 1 1.20597733D-05, 5.20019317D-02, 1.28526841D-01, 3.23152128D-01, BaF + 2 7.99978481D-01, 1.89338994D+00, 2.98800039D+00, 4.00370185D+00, BaF + 3 4.56973138D+00, 5.07217502D+00, 5.87619874D+00, 6.57929078D+00, BaF + 4 7.14759194D+00, 7.45271931D+00, 7.72813636D+00, 8.16307860D+00, BaF + 5 9.01915118D+00, 9.24931327D+00, 9.40217737D+00, 9.47510028D+00, BaF + 6 9.54094363D+00, 9.63890264D+00, 9.73407003D+00, 9.81113850D+00, BaF + 7 9.89886009D+00, 1.00315031D+01, 1.01832855D+01, 1.03079175D+01, BaF + 8 1.04915758D+01, 1.06495149D+01, 1.09341279D+01, 1.11504389D+01, BaF + 9 1.13355742D+01, 1.15119703D+01, 1.16426714D+01, 1.18059356D+01, BaF + A 1.19815921D+01, 1.21303708D+01, 1.22823998D+01, 1.25421424D+01, BaF + B 1.27711657D+01, 1.30551976D+01, 1.33204250D+01, 1.36162899D+01, BaF + C 1.38936305D+01, 1.44025998D+01, 1.49748881D+01, 1.52811685D+01, BaF + D 1.55450437D+01, 1.58654091D+01, 1.61429407D+01, 1.63385331D+01, BaF + E 1.64153358D+01, 1.64634040D+01, 5*0.0D+00/ BaF + DATA TK_LaF/ 070820 + 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020099976299, LaF + 2 1.051374946821, 1.131625152913, 1.222749833172, 1.337375084774, LaF + 3 1.468824977761, 1.609825134416, 1.757425172233, 1.908649803699, LaF + 4 2.013975118874, 2.123175300491, 2.225425317425, 2.321525035747, LaF + 5 2.603349815514, 2.915974792631, 3.031525067548, 3.143975241208, LaF + 6 3.400574751242, 3.558400074519, 3.676599909481, 3.784974842333, LaF + 7 3.867025215663, 3.945274745944, 4.053349946027, 4.162950301776, LaF + 8 4.238450042431, 4.310350346614, 4.368600120010, 4.435525330474, LaF + 9 4.489574837957, 4.528200035899, 4.566724945689, 4.615774938599, LaF + A 4.671674801731, 4.741400067582, 4.811650144578, 4.889825307885, LaF + B 4.969025056104, 5.157125181077, 5.449349907017, 5.668224688562, LaF + C 5.830450028168, 5.935875263769, 5.974825335749, 6.000000000000, LaF + D 11*0.0D+00/ LaF + DATA K_LaF/ 070820 + 1 1.92524662D-05, 5.94231841D-02, 1.46623216D-01, 3.69415985D-01, LaF + 2 9.13933170D-01, 2.15864044D+00, 3.34384289D+00, 4.55763283D+00, LaF + 3 5.65563626D+00, 6.57364913D+00, 7.32576725D+00, 7.93827738D+00, LaF + 4 8.29605149D+00, 8.62247656D+00, 8.89600577D+00, 9.13020058D+00, LaF + 5 9.72102662D+00, 1.02790255D+01, 1.04763019D+01, 1.06703815D+01, LaF + 6 1.11265943D+01, 1.14166516D+01, 1.16459863D+01, 1.18734544D+01, LaF + 7 1.20593100D+01, 1.22462364D+01, 1.25116956D+01, 1.27749437D+01, LaF + 8 1.29464199D+01, 1.31034781D+01, 1.32335259D+01, 1.34036709D+01, LaF + 9 1.35736488D+01, 1.37180132D+01, 1.38798792D+01, 1.41048380D+01, LaF + A 1.43735534D+01, 1.47075586D+01, 1.50290171D+01, 1.53622289D+01, LaF + B 1.56725493D+01, 1.63106133D+01, 1.70888267D+01, 1.75582941D+01, LaF + C 1.78674653D+01, 1.80563774D+01, 1.81243175D+01, 1.81677670D+01, LaF + D 11*0.0D+00/ LaF + DATA TK_HoF/ 070820 + 1 1.000000000000, 1.003225061738, 1.008100196847, 1.020649986042, HoF + 2 1.052799766127, 1.135300183836, 1.234475112305, 1.346199815811, HoF + 3 1.419100053244, 1.491724811884, 1.631200139996, 1.791275001728, HoF + 4 1.954024891408, 2.059000215997, 2.167049625289, 2.260350173011, HoF + 5 2.355474637415, 2.637299841855, 2.852674918965, 3.038325242761, HoF + 6 3.206800300811, 3.287600356149, 3.365449845916, 3.524224743803, HoF + 7 3.602000055319, 3.683075003452, 3.766400098810, 3.879399988369, HoF + 8 3.969450147919, 4.070049723052, 4.176549937263, 4.230099547773, HoF + 9 4.282550272684, 4.341649879213, 4.427924862127, 4.459000217461, HoF + A 4.492550296587, 4.531375034052, 4.567975026165, 4.616450081924, HoF + B 4.670874937708, 4.741725136093, 4.812100071241, 4.899899615612, HoF + C 4.989524853852, 5.157575245031, 5.335299995745, 5.508224847768, HoF + D 5.657175192873, 5.831950337022, 5.933025000979, 5.973900137897, HoF + E 6.000000000000, 6*0.0D+00/ HoF + DATA K_HoF/ 070820 + 1 -4.00097661D-05, 6.50539066D-02, 1.62598937D-01, 4.09105005D-01, HoF + 2 1.01144930D+00, 2.38289892D+00, 3.74926954D+00, 4.99346410D+00, HoF + 3 5.66988326D+00, 6.25659515D+00, 7.18681690D+00, 8.01385557D+00, HoF + 4 8.66981840D+00, 9.02247340D+00, 9.34295841D+00, 9.59229500D+00, HoF + 5 9.82478796D+00, 1.04027792D+01, 1.07427046D+01, 1.09754060D+01, HoF + 6 1.11507619D+01, 1.12288389D+01, 1.13058762D+01, 1.14975634D+01, HoF + 7 1.16256619D+01, 1.17916033D+01, 1.19926494D+01, 1.22859270D+01, HoF + 8 1.25071046D+01, 1.27214461D+01, 1.29106556D+01, 1.29955561D+01, HoF + 9 1.30760927D+01, 1.31700383D+01, 1.33384666D+01, 1.34171347D+01, HoF + A 1.35168546D+01, 1.36525014D+01, 1.37985055D+01, 1.40117354D+01, HoF + B 1.42648538D+01, 1.45950816D+01, 1.49087690D+01, 1.52706234D+01, HoF + C 1.56047314D+01, 1.61457847D+01, 1.66223089D+01, 1.70186225D+01, HoF + D 1.73228937D+01, 1.76499355D+01, 1.78285059D+01, 1.78990214D+01, HoF + E 1.79436003D+01, 6*0.0D+00/ HoF + DATA TK_YbF/ 070820 + 1 1.000000000000, 1.003100058526, 1.007675193137, 1.019524967211, YbF + 2 1.049875173386, 1.127850060863, 1.220874809035, 1.326699854581, YbF + 3 1.465800165663, 1.600824912037, 1.753700087180, 1.909124813368, YbF + 4 2.016125154118, 2.126949653725, 2.231374848826, 2.333850230846, YbF + 5 2.665274917300, 2.854949540719, 3.061425188782, 3.297849734392, YbF + 6 3.475450308248, 3.558875172701, 3.638074917491, 3.699299931396, YbF + 7 3.763950107309, 3.823899982026, 3.868700113327, 3.909000014134, YbF + 8 3.964400030093, 4.014250181180, 4.087924714398, 4.165774835421, YbF + 9 4.236149904773, 4.303925078739, 4.372975334234, 4.432849955511, YbF + A 4.473450045890, 4.516125154070, 4.568849879415, 4.640550245201, YbF + B 4.697175147853, 4.759625145902, 4.826900196672, 4.895150443660, YbF + C 5.031950158462, 5.211449792102, 5.330700069942, 5.452650327657, YbF + D 5.658300130740, 5.815349666371, 5.930800169230, 5.972874918654, YbF + E 6.000000000000, 6*0.0D+00/ YbF + DATA K_YbF/ 070820 + 1 5.10008977D-06, 5.16347399D-02, 1.27214769D-01, 3.19647030D-01, YbF + 2 7.91372754D-01, 1.87603034D+00, 2.96426570D+00, 3.98188841D+00, YbF + 3 5.04361708D+00, 5.84995877D+00, 6.57057633D+00, 7.15409348D+00, YbF + 4 7.49259448D+00, 7.80246280D+00, 8.06417086D+00, 8.29704712D+00, YbF + 5 8.91142178D+00, 9.17802303D+00, 9.41007115D+00, 9.61736590D+00, YbF + 6 9.74108512D+00, 9.79232779D+00, 9.84202498D+00, 9.88911297D+00, YbF + 7 9.96093973D+00, 1.00625227D+01, 1.01657003D+01, 1.02773655D+01, YbF + 8 1.04524350D+01, 1.06214745D+01, 1.08736923D+01, 1.11283292D+01, YbF + 9 1.13426702D+01, 1.15371732D+01, 1.17339696D+01, 1.19203761D+01, YbF + A 1.20651039D+01, 1.22384721D+01, 1.24819901D+01, 1.28466524D+01, YbF + B 1.31414342D+01, 1.34574727D+01, 1.37783595D+01, 1.40797833D+01, YbF + C 1.46127135D+01, 1.51904655D+01, 1.55155401D+01, 1.58116312D+01, YbF + D 1.62507420D+01, 1.65509517D+01, 1.67584332D+01, 1.68318944D+01, YbF + E 1.68787290D+01, 6*0.0D+00/ YbF + DATA TK_LuF/ 070820 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, LuF + 2 1.054024794544, 1.138524838266, 1.239824781579, 1.354275009240, LuF + 3 1.430849837080, 1.507200158232, 1.650675108530, 1.802024851076, LuF + 4 1.969974799291, 2.126699697751, 2.280774906742, 2.409124995680, LuF + 5 2.568000030567, 2.691975005024, 2.814174733464, 2.925300139681, LuF + 6 3.040174952328, 3.177224806184, 3.328475190274, 3.526049840289, LuF + 7 3.647500016007, 3.713899934475, 3.777475163595, 3.910599976128, LuF + 8 3.987325169285, 4.067975027914, 4.164100111880, 4.217374748553, LuF + 9 4.269475341962, 4.314499657260, 4.355224601302, 4.431025133420, LuF + A 4.463099756615, 4.496150131308, 4.534774875239, 4.571424989171, LuF + B 4.619499956247, 4.673674917842, 4.748300283271, 4.821825093360, LuF + C 4.912175309520, 5.007949796956, 5.175350113402, 5.335599946052, LuF + D 5.505475034092, 5.657775217583, 5.835224989158, 5.933950191952, LuF + E 5.974250212760, 6.000000000000, 5*0.0D+00/ LuF + DATA K_LuF/ 070820 + 1 9.60301581D-05, 6.17574874D-02, 1.55068662D-01, 3.90848245D-01, LuF + 2 9.64639741D-01, 2.27066569D+00, 3.56487838D+00, 4.74387641D+00, LuF + 3 5.39878335D+00, 5.96483823D+00, 6.84096807D+00, 7.56477646D+00, LuF + 4 8.19916591D+00, 8.68115484D+00, 9.08417834D+00, 9.37932401D+00, LuF + 5 9.70024526D+00, 9.91932021D+00, 1.01129965D+01, 1.02757502D+01, LuF + 6 1.04361916D+01, 1.06211334D+01, 1.08163431D+01, 1.10503009D+01, LuF + 7 1.11777338D+01, 1.12414595D+01, 1.12995718D+01, 1.14245491D+01, LuF + 8 1.15092855D+01, 1.16123833D+01, 1.17484399D+01, 1.18269216D+01, LuF + 9 1.19054084D+01, 1.19761440D+01, 1.20452355D+01, 1.22020585D+01, LuF + A 1.22865053D+01, 1.23882641D+01, 1.25269202D+01, 1.26761210D+01, LuF + B 1.28905588D+01, 1.31447535D+01, 1.34943662D+01, 1.38222902D+01, LuF + C 1.41936110D+01, 1.45482417D+01, 1.50830683D+01, 1.55140274D+01, LuF + D 1.59076518D+01, 1.62212571D+01, 1.65545884D+01, 1.67294205D+01, LuF + E 1.67991053D+01, 1.68431840D+01, 5*0.0D+00/ LuF + DATA TK_HgF/ 070820 + 1 1.000000000000, 1.003075057884, 1.007550192046, 1.019249962976, HgF + 2 1.049200158335, 1.126150028597, 1.217425207494, 1.321225186847, HgF + 3 1.391349895074, 1.462100089520, 1.597674839167, 1.743474860577, HgF + 4 1.897550031944, 2.041974635576, 2.189199714248, 2.332575456790, HgF + 5 2.476275161912, 2.716374933344, 3.035174876823, 3.162650350444, HgF + 6 3.282275228037, 3.525624746217, 3.635325157448, 3.750874843839, HgF + 7 3.853024865437, 3.944499778464, 4.023499888409, 4.093774994080, HgF + 8 4.147175086487, 4.198825006992, 4.275074640629, 4.310525317945, HgF + 9 4.348650093136, 4.401549954557, 4.453875112068, 4.508499915253, HgF + A 4.567275059337, 4.631499861941, 4.677849845133, 4.724750337224, HgF + B 4.796749783581, 4.862725164086, 5.016950003427, 5.109249777676, HgF + C 5.211099856191, 5.334825073299, 5.447025134192, 5.616400074930, HgF + D 5.801874874539, 5.920500001160, 5.969075072640, 6.000000000000, HgF + E 7*0.0D+00/ HgF + DATA K_HgF/ 070820 + 1 2.54131153D-05, 5.16328816D-02, 1.26139248D-01, 3.17669468D-01, HgF + 2 7.87185894D-01, 1.86824091D+00, 2.94937557D+00, 3.96332821D+00, HgF + 3 4.54250064D+00, 5.05524942D+00, 5.87487026D+00, 6.57323058D+00, HgF + 4 7.16350238D+00, 7.61893408D+00, 8.01344320D+00, 8.34623591D+00, HgF + 5 8.63723184D+00, 9.03871988D+00, 9.43162145D+00, 9.55310250D+00, HgF + 6 9.65223907D+00, 9.81358153D+00, 9.86974098D+00, 9.92212423D+00, HgF + 7 9.96888310D+00, 1.00180978D+01, 1.00768568D+01, 1.01640296D+01, HgF + 8 1.02764205D+01, 1.04393907D+01, 1.07679782D+01, 1.09418584D+01, HgF + 9 1.11351424D+01, 1.14098298D+01, 1.16922190D+01, 1.20063405D+01, HgF + A 1.23682852D+01, 1.27781378D+01, 1.30706637D+01, 1.33560799D+01, HgF + B 1.37653050D+01, 1.41065243D+01, 1.47870864D+01, 1.51287436D+01, HgF + C 1.54611270D+01, 1.58151876D+01, 1.60998089D+01, 1.64812284D+01, HgF + D 1.68521928D+01, 1.70717271D+01, 1.71586019D+01, 1.72131267D+01, HgF + E 7*0.0D+00/ HgF + DATA TK_TlF/ 070820 + 1 1.000000000000, 1.003200061096, 1.008000195974, 1.020399981613, TlF + 2 1.052124821719, 1.133650199565, 1.231025044375, 1.340850176389, TlF + 3 1.415474960441, 1.491024799927, 1.636350015521, 1.793450043898, TlF + 4 1.952449847959, 2.054425176404, 2.157750246721, 2.351975049095, TlF + 5 2.703925112385, 2.951150059415, 3.171299863732, 3.464800102296, TlF + 6 3.568524933922, 3.684975428527, 3.767699959971, 3.853849735600, TlF + 7 3.908225145815, 3.969325119982, 4.023199939329, 4.060750287508, TlF + 8 4.096400024147, 4.191399873898, 4.234074814795, 4.277425145364, TlF + 9 4.325149835936, 4.369999872111, 4.428750039786, 4.488050104954, TlF + A 4.526199883637, 4.563874781241, 4.610449760183, 4.664375061532, TlF + B 4.726475133894, 4.787000272751, 4.855549661850, 4.926000031186, TlF + C 5.067275075053, 5.270325393921, 5.394150283928, 5.509275061331, TlF + D 5.667499531978, 5.816699957233, 5.927299805258, 5.971824954210, TlF + E 6.000000000000, 6*0.0D+00/ TlF + DATA K_TlF/ 070820 + 1 3.77550732D-05, 5.75688917D-02, 1.43134111D-01, 3.60211168D-01, TlF + 2 8.90541257D-01, 2.10307514D+00, 3.30960869D+00, 4.41710178D+00, TlF + 3 5.04632426D+00, 5.60020700D+00, 6.47758473D+00, 7.21684628D+00, TlF + 4 7.80966397D+00, 8.13036221D+00, 8.41915283D+00, 8.88474168D+00, TlF + 5 9.52605000D+00, 9.84864129D+00, 1.00682123D+01, 1.03035443D+01, TlF + 6 1.03845401D+01, 1.04766515D+01, 1.05406577D+01, 1.06061835D+01, TlF + 7 1.06506752D+01, 1.07114517D+01, 1.07825307D+01, 1.08448633D+01, TlF + 8 1.09141116D+01, 1.11357918D+01, 1.12454151D+01, 1.13593883D+01, TlF + 9 1.14875343D+01, 1.16130508D+01, 1.17942887D+01, 1.20113618D+01, TlF + A 1.21739593D+01, 1.23510194D+01, 1.25861832D+01, 1.28684277D+01, TlF + B 1.31902863D+01, 1.34895627D+01, 1.38051536D+01, 1.41022459D+01, TlF + C 1.46216128D+01, 1.52272713D+01, 1.55379858D+01, 1.57985020D+01, TlF + D 1.61237274D+01, 1.64053470D+01, 1.66028318D+01, 1.66802098D+01, TlF + E 1.67286288D+01, 6*0.0D+00/ TlF + DATA TK_PbF/ 070820 + 1 1.000000000000, 1.003150059811, 1.007775194010, 1.019824971832, PbF + 2 1.050650067752, 1.129900118885, 1.224424883515, 1.331374962296, PbF + 3 1.402800150577, 1.475374902240, 1.613625007708, 1.763299836185, PbF + 4 1.918300027299, 2.044249923885, 2.174700114206, 2.294174900683, PbF + 5 2.414375063093, 2.572325198456, 2.759325084501, 2.966899833782, PbF + 6 3.140575248906, 3.235224694974, 3.321349985791, 3.499150133132, PbF + 7 3.566624916943, 3.632274739516, 3.723500056804, 3.813324867786, PbF + 8 3.879975113731, 3.942225077429, 4.068499946157, 4.123625217023, PbF + 9 4.175100178430, 4.242075234524, 4.301075025720, 4.339149961189, PbF + A 4.376349770458, 4.427999878278, 4.476125187824, 4.516175145459, PbF + B 4.554650231296, 4.607425075562, 4.670300035441, 4.725750260141, PbF + C 4.783350114803, 4.853074864017, 4.923674912892, 5.080174960200, PbF + D 5.270150423667, 5.393150067350, 5.508724949464, 5.657450252272, PbF + E 5.821825076543, 5.929100109631, 5.972399855594, 6.000000000000, PbF + F 3*0.0D+00/ PbF + DATA K_PbF/ 070820 + 1 3.52380932D-05, 5.02265585D-02, 1.23319969D-01, 3.10482649D-01, PbF + 2 7.68512829D-01, 1.82117486D+00, 2.87531182D+00, 3.85476512D+00, PbF + 3 4.40671068D+00, 4.89850331D+00, 5.67987374D+00, 6.35079742D+00, PbF + 4 6.90901563D+00, 7.28937480D+00, 7.63270591D+00, 7.91177315D+00, PbF + 5 8.16356436D+00, 8.45407977D+00, 8.74269104D+00, 9.00058520D+00, PbF + 6 9.17482796D+00, 9.25778632D+00, 9.32925906D+00, 9.48428155D+00, PbF + 7 9.55255940D+00, 9.62510958D+00, 9.73266967D+00, 9.83992026D+00, PbF + 8 9.91766945D+00, 9.99011770D+00, 1.01592225D+01, 1.02553736D+01, PbF + 9 1.03619116D+01, 1.05231066D+01, 1.06820618D+01, 1.07921856D+01, PbF + A 1.09066964D+01, 1.10820330D+01, 1.12698317D+01, 1.14479210D+01, PbF + B 1.16369828D+01, 1.19172841D+01, 1.22642410D+01, 1.25660987D+01, PbF + C 1.28658614D+01, 1.32041443D+01, 1.35178183D+01, 1.41182999D+01, PbF + D 1.47070808D+01, 1.50282996D+01, 1.52987642D+01, 1.56134742D+01, PbF + E 1.59299945D+01, 1.61238947D+01, 1.61999668D+01, 1.62478869D+01, PbF + F 3*0.0D+00/ PbF + DATA TK_LiNa/ 070820 + 1 1.000000000000, 1.007175180655, 1.018274947959, 1.046700106853, LiNa + 2 1.119874878964, 1.205399945008, 1.303949795199, 1.373499976557, LiNa + 3 1.445325187898, 1.585325056104, 1.723224867122, 1.863075086175, LiNa + 4 2.017574944175, 2.180475226847, 2.362800132741, 2.535775019340, LiNa + 5 2.698175122412, 2.847574849985, 2.985924849206, 3.104699581984, LiNa + 6 3.206675274776, 3.301125000688, 3.404449834514, 3.507474709728, LiNa + 7 3.597724893474, 3.677324782835, 3.747725376960, 3.818674905565, LiNa + 8 3.851450125068, 3.886449985588, 3.921024920407, 3.953675144895, LiNa + 9 4.045275025611, 4.080174972341, 4.122850347687, 4.166124777685, LiNa + A 4.210699923961, 4.293374714172, 4.378124720255, 4.460449974051, LiNa + B 4.586024855264, 4.694849721497, 4.850075368843, 4.991550095519, LiNa + C 5.124275119371, 5.263324985600, 5.447875174638, 5.698475060749, LiNa + D 5.879575013804, 5.953325201797, 6.000000000000, 8*0.0D+00/ LiNa + DATA K_LiNa/ 070820 + 1 1.77354184D-06, 1.14977855D-01, 2.89488602D-01, 7.18463749D-01, LiNa + 2 1.71387377D+00, 2.70480381D+00, 3.65723878D+00, 4.22898701D+00, LiNa + 3 4.74695816D+00, 5.58549555D+00, 6.24149286D+00, 6.77992307D+00, LiNa + 4 7.26217478D+00, 7.66946561D+00, 8.02677253D+00, 8.29033626D+00, LiNa + 5 8.48689273D+00, 8.63441181D+00, 8.74825115D+00, 8.83003810D+00, LiNa + 6 8.88713822D+00, 8.92738466D+00, 8.95820121D+00, 8.98198777D+00, LiNa + 7 9.00767329D+00, 9.04545232D+00, 9.10525376D+00, 9.21918441D+00, LiNa + 8 9.30285577D+00, 9.42167530D+00, 9.57234271D+00, 9.74474668D+00, LiNa + 9 1.03488025D+01, 1.06061329D+01, 1.09265067D+01, 1.12490490D+01, LiNa + A 1.15719087D+01, 1.21322461D+01, 1.26468104D+01, 1.30895702D+01, LiNa + B 1.36695570D+01, 1.40952078D+01, 1.46088012D+01, 1.50101687D+01, LiNa + C 1.53532095D+01, 1.56967223D+01, 1.61427526D+01, 1.67257871D+01, LiNa + D 1.71188374D+01, 1.72708764D+01, 1.73647240D+01, 8*0.0D+00/ LiNa + DATA TK_AsP/ 070820 + 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020624985599, AsP + 2 1.052724764388, 1.135200200761, 1.233500099227, 1.344524856367, AsP + 3 1.419475064529, 1.494524881085, 1.639249850180, 1.798675155599, AsP + 4 1.962975109533, 2.092474745286, 2.222949936137, 2.353749746217, AsP + 5 2.485524779282, 2.695124710737, 3.058475098251, 3.214174976071, AsP + 6 3.365649888996, 3.472074904601, 3.627874654923, 3.717599747288, AsP + 7 3.810550318725, 3.900874803633, 3.969500159094, 4.026149872504, AsP + 8 4.084050201549, 4.135600135157, 4.201075036395, 4.243575145745, AsP + 9 4.291399707261, 4.354424653473, 4.413100282250, 4.471425033854, AsP + A 4.548899970851, 4.631824803432, 4.726350155661, 4.822850180733, AsP + B 4.994175012930, 5.237700151022, 5.468875025813, 5.630400039926, AsP + C 5.814649647612, 5.926224982731, 5.971300044251, 6.000000000000, AsP + D 11*0.0D+00/ AsP + DATA K_AsP/ 070820 + 1 8.14525783D-05, 6.09336454D-02, 1.51661521D-01, 3.82152222D-01, AsP + 2 9.44672192D-01, 2.22813459D+00, 3.49883982D+00, 4.66293262D+00, AsP + 3 5.31818055D+00, 5.88809021D+00, 6.79225286D+00, 7.56516856D+00, AsP + 4 8.19064226D+00, 8.59704996D+00, 8.94940072D+00, 9.25620390D+00, AsP + 5 9.52438528D+00, 9.87581712D+00, 1.03115447D+01, 1.04503712D+01, AsP + 6 1.05683497D+01, 1.06484978D+01, 1.07840604D+01, 1.08840582D+01, AsP + 7 1.10084093D+01, 1.11444814D+01, 1.12517145D+01, 1.13400309D+01, AsP + 8 1.14314684D+01, 1.15193774D+01, 1.16546729D+01, 1.17661220D+01, AsP + 9 1.19197349D+01, 1.21669356D+01, 1.24314641D+01, 1.27113013D+01, AsP + A 1.30864128D+01, 1.34724031D+01, 1.38799796D+01, 1.42571368D+01, AsP + B 1.48375078D+01, 1.55061574D+01, 1.60229687D+01, 1.63397484D+01, AsP + C 1.66723364D+01, 1.68634101D+01, 1.69389370D+01, 1.69865979D+01, AsP + D 11*0.0D+00/ AsP + DATA TK_SbP/ 070820 + 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020374981170, SbP + 2 1.052049834229, 1.133500195671, 1.230450028221, 1.339900161108, SbP + 3 1.414449939575, 1.490049783273, 1.635175212944, 1.790249978376, SbP + 4 1.950399810423, 2.081600271293, 2.211074860535, 2.350025384837, SbP + 5 2.494150025145, 2.834875043707, 3.086799743570, 3.218124854132, SbP + 6 3.349475279417, 3.602499973975, 3.672799701001, 3.747675385526, SbP + 7 3.880100102040, 3.931450063157, 3.990574900998, 4.036025073183, SbP + 8 4.079525012289, 4.179975297838, 4.216849842551, 4.254700069099, SbP + 9 4.297999753262, 4.337524628646, 4.384500117150, 4.439399676739, SbP + A 4.516150149764, 4.596100073700, 4.678099898736, 4.758324874538, SbP + B 4.957850413714, 5.072125148869, 5.189174728600, 5.330750080317, SbP + C 5.461274840462, 5.625474915153, 5.804475193952, 5.921974748281, SbP + D 5.969675198846, 6.000000000000, 9*0.0D+00/ SbP + DATA K_SbP/ 070820 + 1 -3.41644434D-05, 5.99188306D-02, 1.48621180D-01, 3.74825989D-01, SbP + 2 9.26515072D-01, 2.18825383D+00, 3.43891934D+00, 4.58749635D+00, SbP + 3 5.24105431D+00, 5.81662073D+00, 6.72474802D+00, 7.47987201D+00, SbP + 4 8.09545267D+00, 8.51076000D+00, 8.86116986D+00, 9.18314920D+00, SbP + 5 9.46570359D+00, 9.96396234D+00, 1.02211738D+01, 1.03304921D+01, SbP + 6 1.04297730D+01, 1.06394285D+01, 1.07161393D+01, 1.08104766D+01, SbP + 7 1.10027228D+01, 1.10817551D+01, 1.11740656D+01, 1.12472539D+01, SbP + 8 1.13222382D+01, 1.15431848D+01, 1.16530088D+01, 1.17867088D+01, SbP + 9 1.19659566D+01, 1.21509836D+01, 1.23899606D+01, 1.26826757D+01, SbP + A 1.30919438D+01, 1.34968822D+01, 1.38789944D+01, 1.42187981D+01, SbP + B 1.49351165D+01, 1.52782611D+01, 1.55907607D+01, 1.59272370D+01, SbP + C 1.62065658D+01, 1.65272743D+01, 1.68497024D+01, 1.70506768D+01, SbP + D 1.71304466D+01, 1.71806938D+01, 9*0.0D+00/ SbP + DATA TK_BeS/ 070820 + 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019874972602, BeS + 2 1.050800042732, 1.130225126035, 1.225024901214, 1.332374982209, BeS + 3 1.404300181752, 1.477174942437, 1.616849828332, 1.772525051415, BeS + 4 1.931274855132, 2.085025046073, 2.235474771262, 2.374925020031, BeS + 5 2.496825260898, 2.665399896767, 2.806600034961, 2.938324855118, BeS + 6 3.096025098531, 3.206900321639, 3.317250047445, 3.527625139666, BeS + 7 3.626274772355, 3.723975160021, 3.840700026654, 3.953550164995, BeS + 8 4.029449827191, 4.108099963854, 4.158275138209, 4.209400142201, BeS + 9 4.259850184119, 4.308875169116, 4.361650002465, 4.416174774578, BeS + A 4.468649990722, 4.545799962982, 4.627449600248, 4.718524939980, BeS + B 4.811475173099, 4.984599711840, 5.100675256910, 5.233449908948, BeS + C 5.363350057900, 5.500100003352, 5.699574870904, 5.871900280524, BeS + D 5.950374894491, 6.000000000000, 9*0.0D+00/ BeS + DATA K_BeS/ 070820 + 1 1.80971547D-05, 5.48872578D-02, 1.35216952D-01, 3.40184517D-01, BeS + 2 8.42099680D-01, 1.99280687D+00, 3.14307596D+00, 4.20910609D+00, BeS + 3 4.80957774D+00, 5.34135051D+00, 6.18678941D+00, 6.92529456D+00, BeS + 4 7.52233725D+00, 7.99736382D+00, 8.39743050D+00, 8.73167562D+00, BeS + 5 9.00296670D+00, 9.34665030D+00, 9.60193876D+00, 9.81064014D+00, BeS + 6 1.00237453D+01, 1.01510422D+01, 1.02589398D+01, 1.03974132D+01, BeS + 7 1.04233795D+01, 1.04268224D+01, 1.04203200D+01, 1.04334193D+01, BeS + 8 1.04712475D+01, 1.05555318D+01, 1.06458512D+01, 1.07766168D+01, BeS + 9 1.09492930D+01, 1.11592334D+01, 1.14259969D+01, 1.17332374D+01, BeS + A 1.20441250D+01, 1.25015716D+01, 1.29616300D+01, 1.34306399D+01, BeS + B 1.38585713D+01, 1.45332068D+01, 1.49121067D+01, 1.52897497D+01, BeS + C 1.56147583D+01, 1.59218817D+01, 1.63267470D+01, 1.66507159D+01, BeS + D 1.67928438D+01, 1.68812818D+01, 9*0.0D+00/ BeS + DATA TK_BS/ 070820 + 1 1.000000000000, 1.003275063022, 1.008275198375, 1.021149994900, BS + 2 1.054024794544, 1.138574839572, 1.239224884011, 1.353699997636, BS + 3 1.430949839611, 1.509125204739, 1.658124789443, 1.820475203568, BS + 4 1.985525142802, 2.104524622494, 2.221150058992, 2.329025086316, BS + 5 2.428349956710, 2.584825078621, 2.758024797746, 2.947075136307, BS + 6 3.168974851059, 3.357350062747, 3.467274753538, 3.571274963104, BS + 7 3.823125113141, 3.908325128824, 3.994075044507, 4.037250328970, BS + 8 4.075924994080, 4.161525169306, 4.199799839298, 4.238799986083, BS + 9 4.280249792728, 4.318799905541, 4.407300236490, 4.472724894704, BS + A 4.547374697105, 4.622975339903, 4.712449632775, 4.802549784478, BS + B 4.989224902507, 5.104974539592, 5.232700030752, 5.357949991155, BS + C 5.487375169142, 5.695299759772, 5.862375166769, 5.947100141820, BS + D 6.000000000000, 10*0.0D+00/ BS + DATA K_BS/ 070820 + 1 1.12127319D-04, 5.98151977D-02, 1.50199239D-01, 3.78779621D-01, BS + 2 9.36282446D-01, 2.21300423D+00, 3.48059840D+00, 4.65345419D+00, BS + 3 5.31403900D+00, 5.89435905D+00, 6.80328505D+00, 7.57200142D+00, BS + 4 8.18794984D+00, 8.55982018D+00, 8.88356323D+00, 9.15772599D+00, BS + 5 9.39447326D+00, 9.74216864D+00, 1.00887550D+01, 1.04129243D+01, BS + 6 1.07191322D+01, 1.09250017D+01, 1.10273130D+01, 1.11136841D+01, BS + 7 1.12624996D+01, 1.12839265D+01, 1.12927606D+01, 1.12972754D+01, BS + 8 1.13060003D+01, 1.13662300D+01, 1.14236806D+01, 1.15079780D+01, BS + 9 1.16281166D+01, 1.17671363D+01, 1.21637138D+01, 1.24938763D+01, BS + A 1.28731602D+01, 1.32387301D+01, 1.36351873D+01, 1.39930714D+01, BS + B 1.46196601D+01, 1.49461663D+01, 1.52652001D+01, 1.55457898D+01, BS + C 1.58106057D+01, 1.61989457D+01, 1.64895471D+01, 1.66322178D+01, BS + D 1.67201039D+01, 10*0.0D+00/ BS + DATA TK_MgS/ 070820 + 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019349964516, MgS + 2 1.049425163352, 1.126750038535, 1.218650021283, 1.323100119624, MgS + 3 1.392949936178, 1.464175133524, 1.600624907013, 1.749049973394, MgS + 4 1.900500091876, 2.015325285639, 2.139325180068, 2.255025127096, MgS + 5 2.368100195922, 2.725275317969, 2.937200036607, 3.184300277880, MgS + 6 3.450674937363, 3.544399939112, 3.638024906824, 3.730549675136, MgS + 7 3.820649823786, 3.900174656447, 3.975025383399, 4.020325418707, MgS + 8 4.064374681053, 4.179125119739, 4.228374807772, 4.276800011126, MgS + 9 4.348575077743, 4.466774866109, 4.516500089491, 4.568299971658, MgS + A 4.656550056097, 4.741275041232, 4.922724700472, 5.047599677186, MgS + B 5.180800178759, 5.317950030543, 5.446725065675, 5.663700181461, MgS + C 5.833575267635, 5.936650135374, 6.000000000000, 12*0.0D+00/ MgS + DATA K_MgS/ 070820 + 1 4.09248100D-05, 5.38324688D-02, 1.31289926D-01, 3.30119868D-01, MgS + 2 8.17322788D-01, 1.93886915D+00, 3.06079062D+00, 4.11011186D+00, MgS + 3 4.70264514D+00, 5.23229896D+00, 6.07662727D+00, 6.80086850D+00, MgS + 4 7.39064064D+00, 7.76527354D+00, 8.11855981D+00, 8.41172432D+00, MgS + 5 8.67101518D+00, 9.33918671D+00, 9.63482320D+00, 9.90012694D+00, MgS + 6 1.01142685D+01, 1.01769972D+01, 1.02354544D+01, 1.02922837D+01, MgS + 7 1.03538615D+01, 1.04264056D+01, 1.05339115D+01, 1.06315264D+01, MgS + 8 1.07566465D+01, 1.12097918D+01, 1.14444522D+01, 1.16932111D+01, MgS + 9 1.20929999D+01, 1.27999619D+01, 1.30955193D+01, 1.33926347D+01, MgS + A 1.38643627D+01, 1.42726737D+01, 1.50114810D+01, 1.54311196D+01, MgS + B 1.58179083D+01, 1.61665043D+01, 1.64600292D+01, 1.69035673D+01, MgS + C 1.72202750D+01, 1.74031909D+01, 1.75128454D+01, 12*0.0D+00/ MgS + DATA TK_AlS/ 070820 + 1 1.000000000000, 1.003350064949, 1.008450199903, 1.021575002429, AlS + 2 1.055124821156, 1.141499904122, 1.241699789868, 1.356125055419, AlS + 3 1.454199902280, 1.551499943383, 1.653750169928, 1.748674967951, AlS + 4 1.823625062165, 1.898700055362, 2.066674949871, 2.235099695847, AlS + 5 2.396750156789, 2.610674794478, 2.829400035423, 3.220025253230, AlS + 6 3.357175022917, 3.482625067996, 3.582225410593, 3.709550108378, AlS + 7 3.787900327050, 3.871500203276, 3.931775004842, 3.988450044438, AlS + 8 4.066324851382, 4.120324940832, 4.183825172020, 4.257874782707, AlS + 9 4.310150379377, 4.385000220680, 4.428374959032, 4.478774757010, AlS + A 4.545824958761, 4.614824804317, 4.700850000411, 4.788000297987, AlS + B 4.968199889782, 5.085499948244, 5.220700154820, 5.347424869556, AlS + C 5.478124856658, 5.683825171672, 5.843399917000, 5.940549697291, AlS + D 6.000000000000, 10*0.0D+00/ AlS + DATA K_AlS/ 070820 + 1 4.77217238D-05, 5.86003057D-02, 1.46944557D-01, 3.69993475D-01, AlS + 2 9.13061876D-01, 2.14916262D+00, 3.33563776D+00, 4.43267797D+00, AlS + 3 5.20220559D+00, 5.84572473D+00, 6.42381462D+00, 6.89252291D+00, AlS + 4 7.22660802D+00, 7.53499733D+00, 8.14645610D+00, 8.67111068D+00, AlS + 5 9.10781147D+00, 9.59661981D+00, 9.99576567D+00, 1.04937584D+01, AlS + 6 1.06196984D+01, 1.07193189D+01, 1.07893895D+01, 1.08660144D+01, AlS + 7 1.09046322D+01, 1.09415286D+01, 1.09722717D+01, 1.10139000D+01, AlS + 8 1.11100739D+01, 1.12122935D+01, 1.13721275D+01, 1.16116431D+01, AlS + 9 1.18154207D+01, 1.21519558D+01, 1.23634952D+01, 1.26152012D+01, AlS + A 1.29470156D+01, 1.32733816D+01, 1.36502578D+01, 1.39962822D+01, AlS + B 1.46094813D+01, 1.49479061D+01, 1.52924006D+01, 1.55808986D+01, AlS + C 1.58521038D+01, 1.62405469D+01, 1.65198952D+01, 1.66835026D+01, AlS + D 1.67817581D+01, 10*0.0D+00/ AlS + DATA TK_SiS/ 070820 + 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021224996228, SiS + 2 1.054274800343, 1.138624840878, 1.246249905343, 1.369549871926, SiS + 3 1.449899826209, 1.534699854666, 1.621249911697, 1.714925166225, SiS + 4 1.826399840178, 1.941950107742, 2.049650120886, 2.172174703903, SiS + 5 2.285674995114, 2.394850419204, 2.628924883169, 2.845625149756, SiS + 6 3.126024836451, 3.324874815805, 3.486049874046, 3.639950317523, SiS + 7 3.750624884794, 3.862375170848, 3.941549933378, 3.981499858535, SiS + 8 4.020050464295, 4.070999922285, 4.115049788561, 4.181550043991, SiS + 9 4.239374893510, 4.296474815062, 4.351675108693, 4.415174939679, SiS + A 4.471649994909, 4.543024645744, 4.617825248222, 4.707150376330, SiS + B 4.797199705468, 4.993525120781, 5.211324814991, 5.349375253294, SiS + C 5.478549782137, 5.645125430046, 5.797949746103, 5.920275039735, SiS + D 5.969100077898, 6.000000000000, 9*0.0D+00/ SiS + DATA K_SiS/ 070820 + 1 -6.70964096D-05, 5.79910948D-02, 1.45620264D-01, 3.66384828D-01, SiS + 2 9.05520497D-01, 2.12524573D+00, 3.40768551D+00, 4.58498379D+00, SiS + 3 5.22492443D+00, 5.81746828D+00, 6.35291073D+00, 6.86963795D+00, SiS + 4 7.41655297D+00, 7.92120174D+00, 8.34556972D+00, 8.78378849D+00, SiS + 5 9.15346470D+00, 9.47941618D+00, 1.00833255D+01, 1.05259825D+01, SiS + 6 1.09501679D+01, 1.11759944D+01, 1.13336592D+01, 1.14757944D+01, SiS + 7 1.15738534D+01, 1.16584019D+01, 1.16963265D+01, 1.17061954D+01, SiS + 8 1.17113599D+01, 1.17182814D+01, 1.17343476D+01, 1.18002196D+01, SiS + 9 1.19152977D+01, 1.20860432D+01, 1.22988881D+01, 1.25851804D+01, SiS + A 1.28587499D+01, 1.32069199D+01, 1.35566474D+01, 1.39418424D+01, SiS + B 1.42918148D+01, 1.49372694D+01, 1.55121832D+01, 1.58239429D+01, SiS + C 1.60897782D+01, 1.64058513D+01, 1.66769904D+01, 1.68848022D+01, SiS + D 1.69659771D+01, 1.70169050D+01, 9*0.0D+00/ SiS + DATA TK_PS/ 070820 + 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020124976742, PS + 2 1.051399942651, 1.131875157713, 1.227974956396, 1.336600073437, PS + 3 1.410524861404, 1.485425150996, 1.631250141197, 1.785549849631, PS + 4 1.937700017961, 2.072475213561, 2.224575299247, 2.343900022022, PS + 5 2.461274822888, 2.617250243340, 2.860074658513, 3.248475264090, PS + 6 3.426424962095, 3.588874918153, 3.706075148921, 3.813924767230, PS + 7 3.903225026775, 3.983374917809, 4.051849871416, 4.118925051351, PS + 8 4.229249655762, 4.275824801715, 4.324024962647, 4.370800046080, PS + 9 4.416924650752, 4.493225182283, 4.538650200811, 4.582100365596, PS + A 4.668224697950, 4.794825048919, 4.888500022201, 4.996925288209, PS + B 5.195449799044, 5.443399946865, 5.617250252614, 5.813524829700, PS + C 5.924900163901, 5.970800130003, 6.000000000000, 12*0.0D+00/ PS + DATA K_PS/ 070820 + 1 -4.96476127D-05, 5.81802528D-02, 1.44110617D-01, 3.62499115D-01, PS + 2 8.96297946D-01, 2.11993704D+00, 3.33952487D+00, 4.46336089D+00, PS + 3 5.10349089D+00, 5.66764400D+00, 6.57096507D+00, 7.31524388D+00, PS + 4 7.89735161D+00, 8.32071755D+00, 8.72048909D+00, 8.98997538D+00, PS + 5 9.22557394D+00, 9.50086823D+00, 9.85396962D+00, 1.02629367D+01, PS + 6 1.04077717D+01, 1.05388391D+01, 1.06468744D+01, 1.07606039D+01, PS + 7 1.08613363D+01, 1.09519320D+01, 1.10292910D+01, 1.11129671D+01, PS + 8 1.13245473D+01, 1.14678619D+01, 1.16590703D+01, 1.18828125D+01, PS + 9 1.21305151D+01, 1.25677260D+01, 1.28287009D+01, 1.30717398D+01, PS + A 1.35242779D+01, 1.41105528D+01, 1.44886832D+01, 1.48770671D+01, PS + B 1.54803746D+01, 1.60919441D+01, 1.64566135D+01, 1.68270007D+01, PS + C 1.70236991D+01, 1.71026331D+01, 1.71522925D+01, 12*0.0D+00/ PS + DATA TK_CaS/ 070820 + 1 1.000000000000, 1.003075057884, 1.007550192046, 1.019199962206, CaS + 2 1.049050154990, 1.125775022386, 1.217325204538, 1.321300188331, CaS + 3 1.391224891417, 1.461700077463, 1.597149828263, 1.743674864941, CaS + 4 1.893599947501, 2.014500231657, 2.139950310426, 2.253474803146, CaS + 5 2.368100195922, 2.531450036859, 2.714300010534, 3.056350072479, CaS + 6 3.257074764009, 3.355024533569, 3.453375188203, 3.551774904043, CaS + 7 3.656850112194, 3.738550001553, 3.816899977799, 3.878024688589, CaS + 8 3.940949805332, 4.027450142332, 4.068849891652, 4.114849803836, CaS + 9 4.187150068531, 4.256899809916, 4.303950083962, 4.351200182851, CaS + A 4.468374931692, 4.517524922867, 4.575024799954, 4.647225071547, CaS + B 4.720675150201, 4.880325076616, 4.989324886289, 5.109699701503, CaS + C 5.248325275060, 5.381549857939, 5.612900117803, 5.798799931437, CaS + D 5.924350048028, 5.970375202893, 6.000000000000, 8*0.0D+00/ CaS + DATA K_CaS/ 070820 + 1 -3.53571547D-05, 5.32153570D-02, 1.30092232D-01, 3.26871662D-01, CaS + 2 8.09717405D-01, 1.92187109D+00, 3.03992283D+00, 4.08567267D+00, CaS + 3 4.67973921D+00, 5.20490067D+00, 6.04595001D+00, 6.76482034D+00, CaS + 4 7.35284554D+00, 7.74840394D+00, 8.10414727D+00, 8.38893894D+00, CaS + 5 8.64740404D+00, 8.97216364D+00, 9.28012518D+00, 9.71671812D+00, CaS + 6 9.90527116D+00, 9.98390028D+00, 1.00571797D+01, 1.01308016D+01, CaS + 7 1.02252348D+01, 1.03278136D+01, 1.04687036D+01, 1.06203825D+01, CaS + 8 1.08225226D+01, 1.11649658D+01, 1.13433789D+01, 1.15447162D+01, CaS + 9 1.18622917D+01, 1.21764660D+01, 1.24002749D+01, 1.26378907D+01, CaS + A 1.32642420D+01, 1.35270526D+01, 1.38240469D+01, 1.41746771D+01, CaS + B 1.45031513D+01, 1.51238690D+01, 1.54848239D+01, 1.58361270D+01, CaS + C 1.61919616D+01, 1.64962377D+01, 1.69632133D+01, 1.73010305D+01, CaS + D 1.75169029D+01, 1.75941792D+01, 1.76434698D+01, 8*0.0D+00/ CaS + DATA TK_ScS/ 070820 + 1 1.000000000000, 1.003250062380, 1.008150197284, 1.020824989142, ScS + 2 1.053199775406, 1.136449989204, 1.235675135319, 1.347724864274, ScS + 3 1.430624831384, 1.513074833729, 1.668875043969, 1.836175067529, ScS + 4 1.986975165974, 2.130525007532, 2.269625375791, 2.644450349865, ScS + 5 2.801974852294, 2.983649880760, 3.172324697392, 3.344950279725, ScS + 6 3.426050026130, 3.503799854757, 3.662050286908, 3.763199947165, ScS + 7 3.862375170848, 3.968224874132, 4.069674763177, 4.158625078897, ScS + 8 4.226375146750, 4.291299723974, 4.333675273112, 4.375774862544, ScS + 9 4.431600034943, 4.493950059511, 4.555725179779, 4.616200028841, ScS + A 4.692550115761, 4.770200411024, 4.940624709219, 5.148574857075, ScS + B 5.281224986951, 5.406450035732, 5.590825009563, 5.790299906017, ScS + C 5.915424882783, 5.967049815261, 6.000000000000, 12*0.0D+00/ ScS + DATA K_ScS/ 070820 + 1 -7.97104367D-05, 5.86902499D-02, 1.46531853D-01, 3.69587789D-01, ScS + 2 9.13087040D-01, 2.15348928D+00, 3.38067366D+00, 4.50412529D+00, ScS + 3 5.19256311D+00, 5.78025341D+00, 6.68579215D+00, 7.44719209D+00, ScS + 4 8.01518105D+00, 8.48856503D+00, 8.90015923D+00, 9.80364556D+00, ScS + 5 1.00939018D+01, 1.03686565D+01, 1.05974664D+01, 1.07690408D+01, ScS + 6 1.08420784D+01, 1.09119120D+01, 1.10785384D+01, 1.12246931D+01, ScS + 7 1.14068041D+01, 1.16371765D+01, 1.18838848D+01, 1.21215663D+01, ScS + 8 1.23260165D+01, 1.25541370D+01, 1.27239842D+01, 1.29082293D+01, ScS + 9 1.31698303D+01, 1.34719281D+01, 1.37678722D+01, 1.40456875D+01, ScS + A 1.43735879D+01, 1.46791421D+01, 1.52592525D+01, 1.58353289D+01, ScS + B 1.61490411D+01, 1.64178168D+01, 1.67785434D+01, 1.71365836D+01, ScS + C 1.73495847D+01, 1.74355259D+01, 1.74898751D+01, 12*0.0D+00/ ScS + DATA TK_TiS/ 070820 + 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019924973372, TiS + 2 1.050925021882, 1.130300127475, 1.223549857216, 1.335475056982, TiS + 3 1.459225011081, 1.591725194637, 1.747399948616, 1.906749913146, TiS + 4 2.009200061139, 2.110474774642, 2.215750027542, 2.310125407810, TiS + 5 2.609449740602, 2.783850040420, 2.993625124149, 3.135700110136, TiS + 6 3.271000294627, 3.539275076706, 3.620875086770, 3.708725242193, TiS + 7 3.875999822743, 3.973425045031, 4.080325003376, 4.149074775989, TiS + 8 4.234324772207, 4.302449789599, 4.346799973181, 4.385925066651, TiS + 9 4.443574922005, 4.494899898638, 4.567050012845, 4.639250180842, TiS + A 4.721774972619, 4.805000312401, 4.976875075723, 5.186600154088, TiS + B 5.463549856821, 5.631524848134, 5.817650104151, 5.926474941458, TiS + C 6.000000000000, 14*0.0D+00/ TiS + DATA K_TiS/ 070820 + 1 -1.07152478D-04, 5.80842547D-02, 1.43729797D-01, 3.61510400D-01, TiS + 2 8.94800203D-01, 2.11282524D+00, 3.31149420D+00, 4.48295861D+00, TiS + 3 5.51216170D+00, 6.37656106D+00, 7.15892195D+00, 7.77781162D+00, TiS + 4 8.11157787D+00, 8.40988835D+00, 8.69772379D+00, 8.94163466D+00, TiS + 5 9.63004168D+00, 9.95886051D+00, 1.02793601D+01, 1.04559069D+01, TiS + 6 1.06025476D+01, 1.08865683D+01, 1.09872303D+01, 1.11097921D+01, TiS + 7 1.13885344D+01, 1.15754756D+01, 1.17987397D+01, 1.19559008D+01, TiS + 8 1.21811763D+01, 1.24029068D+01, 1.25718919D+01, 1.27356990D+01, TiS + 9 1.29948625D+01, 1.32340777D+01, 1.35686182D+01, 1.38896464D+01, TiS + A 1.42324783D+01, 1.45505298D+01, 1.51262414D+01, 1.57077153D+01, TiS + B 1.63321798D+01, 1.66588542D+01, 1.69922253D+01, 1.71775289D+01, TiS + C 1.72997661D+01, 14*0.0D+00/ TiS + DATA TK_CrS/ 070820 + 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019924973372, CrS + 2 1.050900026052, 1.130525131794, 1.225774913729, 1.333650014753, CrS + 3 1.405600096211, 1.478374972333, 1.617074832901, 1.768824949142, CrS + 4 1.924725176116, 2.049950187259, 2.184025199096, 2.303725037656, CrS + 5 2.419474972044, 2.704649992007, 2.846649976844, 3.001049824397, CrS + 6 3.112300144760, 3.220550168007, 3.317075011341, 3.446775063433, CrS + 7 3.660775018344, 3.821650037350, 3.885000240363, 3.947275159719, CrS + 8 4.026599965906, 4.088299795836, 4.134000025328, 4.172974757399, CrS + 9 4.272375071291, 4.315599704126, 4.356399838030, 4.483149978971, CrS + A 4.540974803861, 4.599850367960, 4.672299695499, 4.746050103960, CrS + B 4.902750108689, 5.013049926226, 5.139750276198, 5.262024893513, CrS + C 5.391775043586, 5.634800192766, 5.841949808548, 5.938899763057, CrS + D 6.000000000000, 10*0.0D+00/ CrS + DATA K_CrS/ 070820 + 1 5.17600417D-05, 6.16384702D-02, 1.52277461D-01, 3.82735157D-01, CrS + 2 9.46496926D-01, 2.23811826D+00, 3.52817968D+00, 4.71889581D+00, CrS + 3 5.38394611D+00, 5.97014520D+00, 6.89309492D+00, 7.68105571D+00, CrS + 4 8.31924465D+00, 8.74267263D+00, 9.13378547D+00, 9.44317218D+00, CrS + 5 9.71413250D+00, 1.02763306D+01, 1.05019931D+01, 1.07098822D+01, CrS + 6 1.08386422D+01, 1.09506969D+01, 1.10443363D+01, 1.11730187D+01, CrS + 7 1.14355816D+01, 1.17135443D+01, 1.18549173D+01, 1.20147953D+01, CrS + 8 1.22456595D+01, 1.24418209D+01, 1.25949156D+01, 1.27312386D+01, CrS + 9 1.31151553D+01, 1.33046488D+01, 1.34970276D+01, 1.41438284D+01, CrS + A 1.44386762D+01, 1.47259851D+01, 1.50559787D+01, 1.53635040D+01, CrS + B 1.59294333D+01, 1.62684533D+01, 1.66114254D+01, 1.69060880D+01, CrS + C 1.71893368D+01, 1.76633133D+01, 1.80295835D+01, 1.81932254D+01, CrS + D 1.82944421D+01, 10*0.0D+00/ CrS + DATA TK_CuS/ 070820 + 1 1.000000000000, 1.003100058526, 1.007675193137, 1.019574967981, CuS + 2 1.050000176174, 1.128250072184, 1.220774808013, 1.326324848469, CuS + 3 1.399175073522, 1.473074857696, 1.615199794826, 1.760975075914, CuS + 4 1.913099931206, 2.037675360262, 2.160900051536, 2.348725107486, CuS + 5 2.557149952010, 2.699174949972, 2.849825345911, 3.026975049501, CuS + 6 3.160424923842, 3.262774871685, 3.365274808220, 3.553274948032, CuS + 7 3.621575236497, 3.695974916934, 3.774149755673, 3.855599680264, CuS + 8 3.927349808551, 3.995575007726, 4.119349980136, 4.180775173533, CuS + 9 4.243800108231, 4.300150184565, 4.350275327263, 4.464700100843, CuS + A 4.534524920048, 4.605799712193, 4.690499698560, 4.776900012157, CuS + B 4.957575460654, 5.074524893077, 5.211349810413, 5.337574646676, CuS + C 5.469050060961, 5.678775043584, 5.841299917685, 5.939699630773, CuS + D 6.000000000000, 10*0.0D+00/ CuS + DATA K_CuS/ 070820 + 1 -1.89456243D-05, 5.47112321D-02, 1.34826465D-01, 3.39635740D-01, CuS + 2 8.40634445D-01, 1.99259743D+00, 3.13690036D+00, 4.20891827D+00, CuS + 3 4.83107150D+00, 5.38132761D+00, 6.25565580D+00, 6.96122924D+00, CuS + 4 7.54989268D+00, 7.94956793D+00, 8.28781690D+00, 8.71176717D+00, CuS + 5 9.07273304D+00, 9.26637497D+00, 9.43692253D+00, 9.60314650D+00, CuS + 6 9.70999676D+00, 9.78384144D+00, 9.85313503D+00, 9.98405954D+00, CuS + 7 1.00400839D+01, 1.01098287D+01, 1.01935378D+01, 1.02916854D+01, CuS + 8 1.03888205D+01, 1.04964299D+01, 1.07707544D+01, 1.09677148D+01, CuS + 9 1.12221328D+01, 1.14955251D+01, 1.17714674D+01, 1.24696622D+01, CuS + A 1.29012270D+01, 1.33211496D+01, 1.37811391D+01, 1.42035213D+01, CuS + B 1.49472778D+01, 1.53453876D+01, 1.57475121D+01, 1.60715074D+01, CuS + C 1.63729647D+01, 1.68000762D+01, 1.71001527D+01, 1.72728078D+01, CuS + D 1.73760076D+01, 10*0.0D+00/ CuS + DATA TK_GeS/ 070820 + 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019699969907, GeS + 2 1.050350117793, 1.129025094119, 1.223824865482, 1.330924953335, GeS + 3 1.401225118929, 1.472249840224, 1.608150079817, 1.759575228109, GeS + 4 1.902275127525, 2.210200018817, 2.324424916688, 2.448525048123, GeS + 5 2.547049741470, 2.641950022004, 2.772575043476, 2.912725336108, GeS + 6 3.083800242493, 3.269625379694, 3.517149980372, 3.654324849087, GeS + 7 3.766225127898, 3.854424645107, 3.936425199337, 4.014400212246, GeS + 8 4.091149963214, 4.134900217397, 4.181375073242, 4.232375055216, GeS + 9 4.286500160660, 4.355474651669, 4.453825120394, 4.526224888854, GeS + A 4.608174976197, 4.689024756025, 4.767900006597, 4.964825101835, GeS + B 5.076100044168, 5.191474898078, 5.331075147757, 5.458025363161, GeS + C 5.621475206637, 5.799925176732, 5.920350026877, 5.969025062122, GeS + D 6.000000000000, 10*0.0D+00/ GeS + DATA K_GeS/ 070820 + 1 -1.19778947D-05, 5.53101542D-02, 1.36078521D-01, 3.42707079D-01, GeS + 2 8.48540184D-01, 2.00855407D+00, 3.17964418D+00, 4.26209827D+00, GeS + 3 4.86012941D+00, 5.38960412D+00, 6.23305295D+00, 6.97264066D+00, GeS + 4 7.53091346D+00, 8.45631849D+00, 8.75185909D+00, 9.06664251D+00, GeS + 5 9.31530881D+00, 9.55248304D+00, 9.86936981D+00, 1.01868115D+01, GeS + 6 1.05282185D+01, 1.08352710D+01, 1.11628051D+01, 1.13205501D+01, GeS + 7 1.14406204D+01, 1.15286622D+01, 1.16050375D+01, 1.16801904D+01, GeS + 8 1.17806386D+01, 1.18642423D+01, 1.19824566D+01, 1.21498756D+01, GeS + 9 1.23684483D+01, 1.26975261D+01, 1.32228437D+01, 1.36139538D+01, GeS + A 1.40336762D+01, 1.44135072D+01, 1.47498888D+01, 1.54605295D+01, GeS + B 1.57964054D+01, 1.61064808D+01, 1.64408862D+01, 1.67151781D+01, GeS + C 1.70376039D+01, 1.73617562D+01, 1.75690519D+01, 1.76508616D+01, GeS + D 1.77024178D+01, 10*0.0D+00/ GeS + DATA TK_AsS/ 070820 + 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020499983385, AsS + 2 1.052399775849, 1.134400219034, 1.232250078790, 1.342675170326, AsS + 3 1.417375002339, 1.492199819998, 1.635625137336, 1.793175039770, AsS + 4 1.955474927659, 2.075099842357, 2.203900110770, 2.329250049589, AsS + 5 2.445974886563, 2.620800047363, 2.768900228998, 3.002774640056, AsS + 6 3.239999774583, 3.393275086378, 3.595525178420, 3.717899810264, AsS + 7 3.849050171531, 3.931600036242, 4.013149953365, 4.085824906915, AsS + 8 4.154349836146, 4.209125188163, 4.258724955467, 4.305725181179, AsS + 9 4.352799929023, 4.398249903350, 4.441549899633, 4.520925305218, AsS + A 4.610649803732, 4.700274881503, 4.782925184299, 4.865999984825, AsS + B 5.032800225592, 5.260050233955, 5.480424619587, 5.640250309759, AsS + C 5.822175147700, 5.929175125447, 5.972424851307, 6.000000000000, AsS + D 11*0.0D+00/ AsS + DATA K_AsS/ 070820 + 1 -1.77697075D-08, 5.66582976D-02, 1.41363087D-01, 3.56419946D-01, AsS + 2 8.81435855D-01, 2.08163455D+00, 3.27406314D+00, 4.36868574D+00, AsS + 3 4.98779967D+00, 5.52762616D+00, 6.38237067D+00, 7.11601552D+00, AsS + 4 7.71444227D+00, 8.08360542D+00, 8.43255548D+00, 8.73573833D+00, AsS + 5 8.99137737D+00, 9.32965392D+00, 9.57507370D+00, 9.89092609D+00, AsS + 6 1.01371174D+01, 1.02684082D+01, 1.04354503D+01, 1.05493791D+01, AsS + 7 1.06833580D+01, 1.07672354D+01, 1.08456182D+01, 1.09148657D+01, AsS + 8 1.09913102D+01, 1.10741855D+01, 1.11781492D+01, 1.13099807D+01, AsS + 9 1.14770231D+01, 1.16681024D+01, 1.18705323D+01, 1.22681775D+01, AsS + A 1.27202714D+01, 1.31468463D+01, 1.35089750D+01, 1.38416291D+01, AsS + B 1.44230324D+01, 1.50660311D+01, 1.55744865D+01, 1.58965172D+01, AsS + C 1.62318469D+01, 1.64182107D+01, 1.64918031D+01, 1.65382729D+01, AsS + D 11*0.0D+00/ AsS + DATA TK_SeS/ 070820 + 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, SeS + 2 1.051649900950, 1.132525170361, 1.228874982699, 1.337700092811, SeS + 3 1.411024871867, 1.485350149203, 1.627500067786, 1.780425145995, SeS + 4 1.937450014774, 2.095600167688, 2.240399871577, 2.378924891863, SeS + 5 2.502774648333, 2.721125091585, 3.005774980251, 3.132599733745, SeS + 6 3.270725340256, 3.411650188378, 3.529899747043, 3.644350309109, SeS + 7 3.750599888890, 3.866350072024, 3.942925060116, 4.023924816272, SeS + 8 4.099000176430, 4.170300036921, 4.215550075310, 4.260950057954, SeS + 9 4.304525204097, 4.347199906861, 4.389925341106, 4.431150112012, SeS + A 4.504349971873, 4.587249662272, 4.669574993415, 4.748200299801, SeS + B 4.825324859215, 5.020175441318, 5.219175099111, 5.463174777020, SeS + C 5.628274735776, 5.813724797328, 5.925325131314, 5.970950104278, SeS + D 6.000000000000, 10*0.0D+00/ SeS + DATA K_SeS/ 070820 + 1 3.02779342D-05, 5.78416845D-02, 1.43604061D-01, 3.61728132D-01, SeS + 2 8.94061442D-01, 2.11397763D+00, 3.32639072D+00, 4.44255780D+00, SeS + 3 5.07240102D+00, 5.62845621D+00, 6.50617218D+00, 7.24238761D+00, SeS + 4 7.83378504D+00, 8.30494587D+00, 8.65775699D+00, 8.94623971D+00, SeS + 5 9.17374326D+00, 9.51765439D+00, 9.88233118D+00, 1.00258802D+01, SeS + 6 1.01729301D+01, 1.03138441D+01, 1.04267683D+01, 1.05335440D+01, SeS + 7 1.06303323D+01, 1.07284368D+01, 1.07850054D+01, 1.08368009D+01, SeS + 8 1.08848577D+01, 1.09500934D+01, 1.10160206D+01, 1.11127333D+01, SeS + 9 1.12410335D+01, 1.14018112D+01, 1.15935587D+01, 1.18003592D+01, SeS + A 1.21948240D+01, 1.26445961D+01, 1.30665374D+01, 1.34369226D+01, SeS + B 1.37684167D+01, 1.44823256D+01, 1.50692212D+01, 1.56549388D+01, SeS + C 1.59951662D+01, 1.63422672D+01, 1.65386453D+01, 1.66168806D+01, SeS + D 1.66661611D+01, 10*0.0D+00/ SeS + DATA TK_SrS/ 070820 + 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019349964516, SrS + 2 1.049450163909, 1.126825039777, 1.218949972128, 1.323675031029, SrS + 3 1.394474961443, 1.466625182580, 1.605450029963, 1.753075076871, SrS + 4 1.902650137509, 2.027375135094, 2.157550281209, 2.277050067116, SrS + 5 2.398599844146, 2.562799956864, 2.775124645267, 3.030174782255, SrS + 6 3.229499618581, 3.322400209671, 3.413650190771, 3.492425301839, SrS + 7 3.568774891993, 3.674850155704, 3.783500095890, 3.853174841830, SrS + 8 3.917549571421, 4.008174842010, 4.047449656078, 4.090500077278, SrS + 9 4.133874998651, 4.172974757399, 4.266400114736, 4.300800072944, SrS + A 4.339224976537, 4.392474930886, 4.484249791715, 4.549450086684, SrS + B 4.623375268885, 4.748975171696, 4.879700068535, 5.013525026167, SrS + C 5.141550089415, 5.273324895297, 5.399099767959, 5.639600264695, SrS + D 5.854999523819, 5.943399959207, 6.000000000000, 8*0.0D+00/ SrS + DATA K_SrS/ 070820 + 1 2.04730952D-05, 5.38062861D-02, 1.31255499D-01, 3.30064322D-01, SrS + 2 8.17608144D-01, 1.93964884D+00, 3.06378592D+00, 4.11487734D+00, SrS + 3 4.71423517D+00, 5.24877660D+00, 6.10239461D+00, 6.81757475D+00, SrS + 4 7.39707709D+00, 7.79897649D+00, 8.15917329D+00, 8.44786150D+00, SrS + 5 8.70792270D+00, 9.01371316D+00, 9.34106990D+00, 9.64707002D+00, SrS + 6 9.83328936D+00, 9.90784241D+00, 9.97599890D+00, 1.00342884D+01, SrS + 7 1.00966716D+01, 1.02129612D+01, 1.04013660D+01, 1.05737967D+01, SrS + 8 1.07725056D+01, 1.11050598D+01, 1.12605862D+01, 1.14340221D+01, SrS + 9 1.16097707D+01, 1.17690077D+01, 1.21640486D+01, 1.23201170D+01, SrS + A 1.25033705D+01, 1.27713363D+01, 1.32512063D+01, 1.35861136D+01, SrS + B 1.39453436D+01, 1.44924676D+01, 1.49793517D+01, 1.54041975D+01, SrS + C 1.57555313D+01, 1.60741608D+01, 1.63477091D+01, 1.68140151D+01, SrS + D 1.71916836D+01, 1.73397417D+01, 1.74329688D+01, 8*0.0D+00/ SrS + DATA TK_YS/ 070820 + 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020324980285, YS + 2 1.051924855080, 1.133125185936, 1.230700035244, 1.340625173166, YS + 3 1.414449939575, 1.488774987328, 1.630775129784, 1.786549874668, YS + 4 1.941400088445, 2.072900155363, 2.201475124210, 2.315374650657, YS + 5 2.427724832978, 2.557799957839, 2.721799977698, 2.861900047715, YS + 6 3.024724671577, 3.165174919396, 3.310175382280, 3.392674956010, YS + 7 3.472174887871, 3.626599719330, 3.730049568788, 3.824749838222, YS + 8 3.939499685295, 3.996050109420, 4.051924858498, 4.106974953160, YS + 9 4.159974850121, 4.232475077521, 4.301724914099, 4.345675159707, YS + A 4.385050212354, 4.491024985566, 4.556050123218, 4.620850057839, YS + B 4.697725180234, 4.775474706680, 4.941474893967, 5.152900073321, YS + C 5.285674990966, 5.407175191340, 5.590924992286, 5.789675008481, YS + D 5.915149928743, 5.966949831686, 6.000000000000, 8*0.0D+00/ YS + DATA K_YS/ 070820 + 1 7.99880459D-05, 5.78368057D-02, 1.43292260D-01, 3.60362852D-01, YS + 2 8.90814250D-01, 2.10406116D+00, 3.31867995D+00, 4.43183390D+00, YS + 3 5.05723590D+00, 5.60563118D+00, 6.47143720D+00, 7.21386160D+00, YS + 4 7.80010734D+00, 8.21466512D+00, 8.56928275D+00, 8.85571472D+00, YS + 5 9.12150479D+00, 9.41258526D+00, 9.75026145D+00, 1.00059995D+01, YS + 6 1.02614561D+01, 1.04478088D+01, 1.06129166D+01, 1.06984327D+01, YS + 7 1.07793548D+01, 1.09550295D+01, 1.11071878D+01, 1.12774652D+01, YS + 8 1.15132962D+01, 1.16361301D+01, 1.17599500D+01, 1.18848499D+01, YS + 9 1.20106086D+01, 1.22017042D+01, 1.24202718D+01, 1.25818698D+01, YS + A 1.27405160D+01, 1.32045673D+01, 1.34920372D+01, 1.37669183D+01, YS + B 1.40716800D+01, 1.43546714D+01, 1.48813545D+01, 1.54334878D+01, YS + C 1.57323034D+01, 1.59828126D+01, 1.63315823D+01, 1.66808157D+01, YS + D 1.68911517D+01, 1.69762806D+01, 1.70301540D+01, 8*0.0D+00/ YS + DATA TK_SnS/ 070820 + 1 1.000000000000, 1.003200061096, 1.007975195756, 1.020374981170, SnS + 2 1.052049834229, 1.133475195022, 1.230375026114, 1.340375169584, SnS + 3 1.415349957685, 1.491199802916, 1.633800208211, 1.777350144709, SnS + 4 1.936099978883, 2.083100362518, 2.230224596657, 2.340700041426, SnS + 5 2.439674636448, 2.608399925062, 2.803399950834, 2.948999976008, SnS + 6 3.030724898485, 3.101775073151, 3.275224671839, 3.388324981161, SnS + 7 3.488375027707, 3.583750257435, 3.670499974276, 3.862725160352, SnS + 8 3.926899881403, 3.992875251926, 4.057624905831, 4.132474709444, SnS + 9 4.180425232036, 4.229049690507, 4.276925037974, 4.321625034860, SnS + A 4.368625115583, 4.424850149855, 4.476575115308, 4.551849884443, SnS + B 4.630949960955, 4.720175230921, 4.810725295328, 4.989374878180, SnS + C 5.208650263407, 5.344750216885, 5.468975045897, 5.629174930042, SnS + D 5.801349963732, 5.921149889722, 5.969325125226, 6.000000000000, SnS + E 7*0.0D+00/ SnS + DATA K_SnS/ 070820 + 1 -3.36214625D-05, 5.62299310D-02, 1.39477692D-01, 3.51794787D-01, SnS + 2 8.69757012D-01, 2.05493043D+00, 3.23117017D+00, 4.31893541D+00, SnS + 3 4.93897574D+00, 5.48440930D+00, 6.33141341D+00, 7.00520864D+00, SnS + 4 7.60186594D+00, 8.05634767D+00, 8.44466022D+00, 8.70291945D+00, SnS + 5 8.91388971D+00, 9.23530727D+00, 9.56772407D+00, 9.81429291D+00, SnS + 6 9.95837657D+00, 1.00869455D+01, 1.04030975D+01, 1.06008324D+01, SnS + 7 1.07658904D+01, 1.09137695D+01, 1.10394294D+01, 1.12714852D+01, SnS + 8 1.13280516D+01, 1.13771756D+01, 1.14267640D+01, 1.15090908D+01, SnS + 9 1.15892716D+01, 1.17001164D+01, 1.18417182D+01, 1.20030609D+01, SnS + A 1.21993829D+01, 1.24599723D+01, 1.27121786D+01, 1.30793990D+01, SnS + B 1.34469563D+01, 1.38277915D+01, 1.41759559D+01, 1.47633259D+01, SnS + C 1.53476156D+01, 1.56573778D+01, 1.59151574D+01, 1.62218504D+01, SnS + D 1.65285866D+01, 1.67321882D+01, 1.68123303D+01, 1.68629175D+01, SnS + E 7*0.0D+00/ SnS + DATA TK_TeS/ 070820 + 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020874990028, TeS + 2 1.053324778306, 1.136749938430, 1.236075144784, 1.347949869343, TeS + 3 1.423875155309, 1.500275000296, 1.647675025908, 1.811824987537, TeS + 4 1.977824953170, 2.089650065259, 2.203500180997, 2.306974976472, TeS + 5 2.409274970778, 2.699974812020, 2.936450164391, 3.158300124261, TeS + 6 3.354674585417, 3.476800083028, 3.595700148901, 3.703000252304, TeS + 7 3.844450150039, 3.922424673527, 4.007174747922, 4.091599884247, TeS + 8 4.166924645717, 4.211224835492, 4.255974969364, 4.299900187470, TeS + 9 4.342274782273, 4.426324963734, 4.498075329072, 4.577725291314, TeS + A 4.657175187353, 4.743925059431, 4.832750436724, 5.001224798229, TeS + B 5.113724985304, 5.241825163686, 5.363949954218, 5.490549883880, TeS + C 5.693050019306, 5.854799559474, 5.944474780283, 6.000000000000, TeS + D 11*0.0D+00/ TeS + DATA K_TeS/ 070820 + 1 1.96430174D-05, 6.23296414D-02, 1.55930939D-01, 3.92836919D-01, TeS + 2 9.70074047D-01, 2.28593329D+00, 3.58433218D+00, 4.76792675D+00, TeS + 3 5.43632087D+00, 6.01914585D+00, 6.94085941D+00, 7.73278570D+00, TeS + 4 8.35942010D+00, 8.71165095D+00, 9.02737763D+00, 9.28423599D+00, TeS + 5 9.51435789D+00, 1.00566359D+01, 1.03901320D+01, 1.06345344D+01, TeS + 6 1.08192279D+01, 1.09302886D+01, 1.10404001D+01, 1.11397070D+01, TeS + 7 1.12530603D+01, 1.12967472D+01, 1.13295019D+01, 1.13630872D+01, TeS + 8 1.14223761D+01, 1.14853052D+01, 1.15795531D+01, 1.17070499D+01, TeS + 9 1.18633527D+01, 1.22509517D+01, 1.26252066D+01, 1.30437613D+01, TeS + A 1.34389229D+01, 1.38326413D+01, 1.41929158D+01, 1.47703571D+01, TeS + B 1.50936914D+01, 1.54166456D+01, 1.56908928D+01, 1.59498523D+01, TeS + C 1.63273142D+01, 1.66073790D+01, 1.67571141D+01, 1.68483047D+01, TeS + D 11*0.0D+00/ TeS + DATA TK_BaS/ 070820 + 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019899972987, BaS + 2 1.050875030222, 1.130500131314, 1.225324906220, 1.332799992538, BaS + 3 1.406000029485, 1.480000014377, 1.622349930727, 1.772250042758, BaS + 4 1.923250149249, 2.052074839917, 2.191099825217, 2.324074976128, BaS + 5 2.448899985804, 2.901149863406, 3.045974922050, 3.180825153490, BaS + 6 3.244374979153, 3.300575092784, 3.445724838908, 3.498350267775, BaS + 7 3.547349688211, 3.672749689910, 3.733924843099, 3.796674801129, BaS + 8 3.860849845702, 3.928299956768, 4.032775236761, 4.102599947888, BaS + 9 4.178975088310, 4.235449754089, 4.288275238518, 4.334250174310, BaS + A 4.374825016696, 4.443524930361, 4.498125320789, 4.554050103313, BaS + B 4.610299727522, 4.683024999226, 4.756574856277, 4.918824830886, BaS + C 5.134525137651, 5.268475132181, 5.398774822319, 5.619799926416, BaS + D 5.791649687091, 5.922399675417, 6.000000000000, 8*0.0D+00/ BaS + DATA K_BaS/ 070820 + 1 -1.09948434D-04, 5.45337795D-02, 1.34533707D-01, 3.39078627D-01, BaS + 2 8.39702548D-01, 1.98825446D+00, 3.13363704D+00, 4.19609649D+00, BaS + 3 4.80376429D+00, 5.33962160D+00, 6.19229971D+00, 6.89809863D+00, BaS + 4 7.46690702D+00, 7.87020647D+00, 8.24194400D+00, 8.54930003D+00, BaS + 5 8.80296770D+00, 9.49656631D+00, 9.65689945D+00, 9.78636075D+00, BaS + 6 9.84337865D+00, 9.89418650D+00, 1.00502318D+01, 1.01245609D+01, BaS + 7 1.02041889D+01, 1.04397102D+01, 1.05605808D+01, 1.06863338D+01, BaS + 8 1.08216437D+01, 1.09780172D+01, 1.12526815D+01, 1.14522320D+01, BaS + 9 1.16831876D+01, 1.18687978D+01, 1.20615548D+01, 1.22479292D+01, BaS + A 1.24262417D+01, 1.27484810D+01, 1.30110480D+01, 1.32756972D+01, BaS + B 1.35313968D+01, 1.38416208D+01, 1.41304701D+01, 1.46858016D+01, BaS + C 1.52864863D+01, 1.56030081D+01, 1.58815384D+01, 1.63076121D+01, BaS + D 1.66117423D+01, 1.68326013D+01, 1.69604954D+01, 8*0.0D+00/ BaS + DATA TK_LaS/ 070820 + 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020599985156, LaS + 2 1.052624762068, 1.134875231365, 1.233425098221, 1.345274784935, LaS + 3 1.418575037445, 1.491674811030, 1.630625126180, 1.781125024777, LaS + 4 1.937100005469, 2.050175168095, 2.161650212214, 2.398749818678, LaS + 5 2.620775041951, 2.892699981011, 3.006924786805, 3.120675020117, LaS + 6 3.266150146845, 3.410800003653, 3.616350054374, 3.764275176705, LaS + 7 3.878024688589, 3.967924807082, 4.046599800493, 4.100850249931, LaS + 8 4.153474980576, 4.237500195378, 4.273449889188, 4.315224622156, LaS + 9 4.354949564449, 4.395175430918, 4.449824830335, 4.509300082990, LaS + A 4.587799685346, 4.664824986908, 4.745149910584, 4.824674848708, LaS + B 5.030549860392, 5.228299840859, 5.438399848398, 5.658750056302, LaS + C 5.827275278847, 5.934750357117, 6.000000000000, 12*0.0D+00/ LaS + DATA K_LaS/ 070820 + 1 -4.39307132D-06, 5.85711975D-02, 1.45907300D-01, 3.67359035D-01, LaS + 2 9.07778280D-01, 2.14126660D+00, 3.36994387D+00, 4.50113120D+00, LaS + 3 5.12043856D+00, 5.65925701D+00, 6.50871635D+00, 7.23237861D+00, LaS + 4 7.82918129D+00, 8.19145432D+00, 8.50530224D+00, 9.06814331D+00, LaS + 5 9.50678739D+00, 9.98416045D+00, 1.01770172D+01, 1.03705829D+01, LaS + 6 1.06235793D+01, 1.08805496D+01, 1.12594277D+01, 1.15538223D+01, LaS + 7 1.17965058D+01, 1.19937564D+01, 1.21644797D+01, 1.22798305D+01, LaS + 8 1.23917721D+01, 1.25840381D+01, 1.26780273D+01, 1.28002223D+01, LaS + 9 1.29302604D+01, 1.30742805D+01, 1.32839595D+01, 1.35202683D+01, LaS + A 1.38291503D+01, 1.41181872D+01, 1.44004238D+01, 1.46603923D+01, LaS + B 1.52541486D+01, 1.57375618D+01, 1.61819159D+01, 1.65947659D+01, LaS + C 1.68865089D+01, 1.70652860D+01, 1.71717519D+01, 12*0.0D+00/ LaS + DATA TK_PbS/ 070820 + 1 1.000000000000, 1.003225061738, 1.008050196411, 1.020524983828, PbS + 2 1.052449767508, 1.134500221630, 1.232175076683, 1.342450199309, PbS + 3 1.415624963749, 1.489824811691, 1.632700176920, 1.792775033765, PbS + 4 1.955699931950, 2.085275002153, 2.220125228617, 2.347349861955, PbS + 5 2.465700023567, 2.805450220043, 2.998450263616, 3.168074654692, PbS + 6 3.303149910364, 3.413975139242, 3.508374886750, 3.578850123040, PbS + 7 3.642374946281, 3.796824775497, 3.868550138754, 3.941649954719, PbS + 8 4.014150160470, 4.096300040376, 4.152275095113, 4.209800075348, PbS + 9 4.262349827100, 4.314324686761, 4.372075323343, 4.428474980566, PbS + A 4.483274957692, 4.563049922037, 4.648699831736, 4.726900059888, PbS + B 4.802374794404, 4.982625066721, 5.094875244177, 5.210799911123, PbS + C 5.346500022921, 5.468800010749, 5.629324962419, 5.803449973074, PbS + D 5.921849769711, 5.969600183070, 6.000000000000, 8*0.0D+00/ PbS + DATA K_PbS/ 070820 + 1 2.64626383D-05, 5.66638424D-02, 1.40679213D-01, 3.53988739D-01, PbS + 2 8.75152401D-01, 2.06636739D+00, 3.24739155D+00, 4.33262894D+00, PbS + 3 4.93580289D+00, 5.46935894D+00, 6.31902739D+00, 7.06194235D+00, PbS + 4 7.65919474D+00, 8.05319747D+00, 8.40727351D+00, 8.70027691D+00, PbS + 5 8.94291108D+00, 9.50157272D+00, 9.73961679D+00, 9.91153382D+00, PbS + 6 1.00327488D+01, 1.01338288D+01, 1.02319843D+01, 1.03162767D+01, PbS + 7 1.03994933D+01, 1.06040365D+01, 1.06839412D+01, 1.07517698D+01, PbS + 8 1.08150460D+01, 1.09066892D+01, 1.09975448D+01, 1.11256976D+01, PbS + 9 1.12791418D+01, 1.14670248D+01, 1.17138787D+01, 1.19823125D+01, PbS + A 1.22549879D+01, 1.26493241D+01, 1.30485004D+01, 1.33829611D+01, PbS + B 1.36779337D+01, 1.42845149D+01, 1.46053592D+01, 1.49015386D+01, PbS + C 1.52129356D+01, 1.54686727D+01, 1.57780680D+01, 1.60897864D+01, PbS + D 1.62917593D+01, 1.63714688D+01, 1.64217674D+01, 8*0.0D+00/ PbS + DATA TK_BiS/ 070820 + 1 1.000000000000, 1.003225061738, 1.008075196629, 1.020624985599, BiS + 2 1.052674763228, 1.135125213454, 1.233125094197, 1.343899962434, BiS + 3 1.419900077318, 1.496699920889, 1.645699996683, 1.806774888974, BiS + 4 1.968225093137, 2.086374808906, 2.210799910281, 2.328375192415, BiS + 5 2.438549813038, 2.849600296319, 3.295175049859, 3.548799940912, BiS + 6 3.794324942803, 3.879424993819, 3.969050058519, 4.054000088694, BiS + 7 4.132924795912, 4.241700154710, 4.291124753221, 4.338574843520, BiS + 8 4.387849881852, 4.448350076566, 4.504975101883, 4.589650070513, BiS + 9 4.677449778826, 4.757999806698, 4.838499836937, 5.020825325187, BiS + A 5.225575284327, 5.478874725151, 5.640100335975, 5.818349985407, BiS + B 5.927124834149, 5.971649984224, 6.000000000000, 16*0.0D+00/ BiS + DATA K_BiS/ 070820 + 1 3.27930961D-05, 5.65748343D-02, 1.40881276D-01, 3.55084947D-01, BiS + 2 8.77238225D-01, 2.07125354D+00, 3.25243669D+00, 4.33837145D+00, BiS + 3 4.96057952D+00, 5.50650126D+00, 6.37666713D+00, 7.10785247D+00, BiS + 4 7.68830077D+00, 8.04367441D+00, 8.37015972D+00, 8.64254232D+00, BiS + 5 8.87101967D+00, 9.53324025D+00, 9.98580882D+00, 1.01674766D+01, BiS + 6 1.03178334D+01, 1.03639560D+01, 1.04128186D+01, 1.04696005D+01, BiS + 7 1.05484293D+01, 1.07449019D+01, 1.08852159D+01, 1.10543375D+01, BiS + 8 1.12620506D+01, 1.15489492D+01, 1.18333516D+01, 1.22594565D+01, BiS + 9 1.26795475D+01, 1.30360918D+01, 1.33630647D+01, 1.40034496D+01, BiS + A 1.45879306D+01, 1.51748721D+01, 1.54973562D+01, 1.58244862D+01, BiS + B 1.60134806D+01, 1.60890685D+01, 1.61367333D+01, 16*0.0D+00/ BiS + DATA TK_LiCl/ 070820 + 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019974974142, LiCl + 2 1.051050001031, 1.130875138514, 1.225924916232, 1.333700016059, LiCl + 3 1.406549937736, 1.479875011143, 1.621974924239, 1.779575207435, LiCl + 4 1.941375087568, 2.069224820403, 2.195749863701, 2.328425184254, LiCl + 5 2.473350037975, 2.661200108113, 2.818474959891, 3.183650133562, LiCl + 6 3.387824868759, 3.577750312042, 3.668674793320, 3.760950062116, LiCl + 7 3.838949928404, 3.889975350989, 3.939224730781, 3.986149906217, LiCl + 8 4.032600266460, 4.089074964141, 4.152900075486, 4.192675073511, LiCl + 9 4.228624764341, 4.308900174335, 4.351150190657, 4.393275092305, LiCl + A 4.452450330227, 4.518525146335, 4.575174831893, 4.632399699917, LiCl + B 4.695349768530, 4.756399885402, 4.903824928371, 5.004374972157, LiCl + C 5.088474822691, 5.166874648189, 5.225750256650, 5.285324914520, LiCl + D 5.372950354188, 5.461399819331, 5.584725080904, 5.707400428384, LiCl + E 5.829325040735, 5.937899928412, 5.975675264802, 6.000000000000, LiCl + F 3*0.0D+00/ LiCl + DATA K_LiCl/ 070820 + 1 9.04944409D-05, 5.51709258D-02, 1.36241110D-01, 3.43246860D-01, LiCl + 2 8.49340062D-01, 2.00914690D+00, 3.16490609D+00, 4.23666301D+00, LiCl + 3 4.84490772D+00, 5.37932978D+00, 6.23642040D+00, 6.97907695D+00, LiCl + 4 7.58163600D+00, 7.97646628D+00, 8.31515802D+00, 8.62648986D+00, LiCl + 5 8.92391562D+00, 9.25370544D+00, 9.48923971D+00, 9.91688881D+00, LiCl + 6 1.00918598D+01, 1.02200019D+01, 1.02738174D+01, 1.03302160D+01, LiCl + 7 1.03905219D+01, 1.04456329D+01, 1.05182025D+01, 1.06096546D+01, LiCl + 8 1.07226419D+01, 1.08861602D+01, 1.10961728D+01, 1.12375754D+01, LiCl + 9 1.13730542D+01, 1.17160613D+01, 1.19280527D+01, 1.21624306D+01, LiCl + A 1.25196086D+01, 1.29309899D+01, 1.32747188D+01, 1.36035397D+01, LiCl + B 1.39395827D+01, 1.42392073D+01, 1.48649611D+01, 1.52225561D+01, LiCl + C 1.54817996D+01, 1.56885161D+01, 1.58192492D+01, 1.59293089D+01, LiCl + D 1.60542736D+01, 1.61482480D+01, 1.62561124D+01, 1.63638362D+01, LiCl + E 1.64835798D+01, 1.66023300D+01, 1.66460842D+01, 1.66748614D+01, LiCl + F 3*0.0D+00/ LiCl + DATA TK_BeCl/ 070820 + 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, BeCl + 2 1.049700169484, 1.127450050129, 1.219874820566, 1.325099828505, BeCl + 3 1.395749988371, 1.467450199497, 1.604575011846, 1.751975050544, BeCl + 4 1.904800215851, 2.052874846358, 2.208375320227, 2.352100027573, BeCl + 5 2.503199735327, 2.717624773356, 2.967799794228, 3.283525105402, BeCl + 6 3.535224905490, 3.643050040024, 3.754900089619, 3.949299934189, BeCl + 7 4.023599871436, 4.102275003438, 4.230424620265, 4.281900151118, BeCl + 8 4.336524788074, 4.391400116272, 4.450975011684, 4.506599850121, BeCl + 9 4.545799962982, 4.585699906465, 4.668474752665, 4.742375273113, BeCl + A 4.814174720980, 4.983874842113, 5.114774809490, 5.249550067639, BeCl + B 5.376624738553, 5.507324729153, 5.702925282597, 5.878999896952, BeCl + C 5.952725297826, 6.000000000000, 13*0.0D+00/ BeCl + DATA K_BeCl/ 070820 + 1 -3.17228937D-05, 5.09827855D-02, 1.24850692D-01, 3.14619553D-01, BeCl + 2 7.79348432D-01, 1.84886220D+00, 2.91920898D+00, 3.92237469D+00, BeCl + 3 4.49125822D+00, 4.99759180D+00, 5.80475767D+00, 6.49208516D+00, BeCl + 4 7.06353427D+00, 7.52001119D+00, 7.92664272D+00, 8.25456507D+00, BeCl + 5 8.56128330D+00, 8.94069232D+00, 9.30774172D+00, 9.66207999D+00, BeCl + 6 9.86925365D+00, 9.94181903D+00, 1.00130029D+01, 1.01573853D+01, BeCl + 7 1.02316501D+01, 1.03368403D+01, 1.06288715D+01, 1.08120285D+01, BeCl + 8 1.10590541D+01, 1.13603653D+01, 1.17298965D+01, 1.20902184D+01, BeCl + 9 1.23419866D+01, 1.25911330D+01, 1.30751564D+01, 1.34654097D+01, BeCl + A 1.38076209D+01, 1.44910328D+01, 1.49219944D+01, 1.53011087D+01, BeCl + B 1.56140806D+01, 1.59035696D+01, 1.62963812D+01, 1.66244690D+01, BeCl + C 1.67570029D+01, 1.68407505D+01, 13*0.0D+00/ BeCl + DATA TK_BCl/ 070820 + 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020849989585, BCl + 2 1.053274777146, 1.136699946892, 1.235550132362, 1.348199874975, BCl + 3 1.425000180521, 1.502675070142, 1.652350134694, 1.812350000350, BCl + 4 1.975024905024, 2.103874731944, 2.238849968623, 2.369499968989, BCl + 5 2.502624617630, 2.743250185392, 2.987825127206, 3.404649800584, BCl + 6 3.511225023611, 3.613649995565, 3.761849908582, 3.845125249249, BCl + 7 3.926000027107, 4.012274856542, 4.088524844699, 4.181250094136, BCl + 8 4.225275329563, 4.268825209237, 4.309650330891, 4.350825241396, BCl + 9 4.395075448214, 4.443799884406, 4.501499756302, 4.572600200557, BCl + A 4.645775314042, 4.724775342576, 4.803049892217, 5.001849695284, BCl + B 5.119899906766, 5.244150027467, 5.362575191822, 5.484224789045, BCl + C 5.689524659423, 5.850325311252, 5.943000025784, 6.000000000000, BCl + D 11*0.0D+00/ BCl + DATA K_BCl/ 070820 + 1 6.87619163D-05, 6.04690294D-02, 1.51236963D-01, 3.80716164D-01, BCl + 2 9.41753832D-01, 2.22860631D+00, 3.50314812D+00, 4.68783413D+00, BCl + 3 5.36277551D+00, 5.95533358D+00, 6.89212985D+00, 7.66841254D+00, BCl + 4 8.28995402D+00, 8.69698854D+00, 9.06471965D+00, 9.37732834D+00, BCl + 5 9.66109578D+00, 1.01006766D+01, 1.04624305D+01, 1.09063474D+01, BCl + 6 1.09902093D+01, 1.10596558D+01, 1.11334213D+01, 1.11543829D+01, BCl + 7 1.11576754D+01, 1.11482757D+01, 1.11471206D+01, 1.12038824D+01, BCl + 8 1.12728215D+01, 1.13767621D+01, 1.15102646D+01, 1.16809609D+01, BCl + 9 1.19004014D+01, 1.21730113D+01, 1.25154181D+01, 1.29351583D+01, BCl + A 1.33421232D+01, 1.37431080D+01, 1.41006730D+01, 1.48564877D+01, BCl + B 1.52241023D+01, 1.55630021D+01, 1.58507500D+01, 1.61190436D+01, BCl + C 1.65271367D+01, 1.68203814D+01, 1.69823669D+01, 1.70800614D+01, BCl + D 11*0.0D+00/ BCl + DATA TK_NaCl/ 070820 + 1 1.000000000000, 1.003050057242, 1.007425189082, 1.018874957200, NaCl + 2 1.048250137151, 1.123749983084, 1.212875114372, 1.314925065344, NaCl + 3 1.384825217841, 1.456374952857, 1.593400054895, 1.732400080064, NaCl + 4 1.877575051071, 2.008199850533, 2.138850080997, 2.330274986888, NaCl + 5 2.565424677088, 2.697000127636, 2.832025356554, 3.150449704340, NaCl + 6 3.380275061284, 3.545375007228, 3.627549583482, 3.710624934652, NaCl + 7 3.781825125906, 3.825474898891, 3.868025227748, 3.907350237054, NaCl + 8 3.944874711404, 4.026649976284, 4.067625082418, 4.109524733942, NaCl + 9 4.158675070424, 4.204175063637, 4.278350017637, 4.309525304798, NaCl + A 4.345850130692, 4.380475042522, 4.412300339165, 4.494624945207, NaCl + B 4.552449781284, 4.611324950708, 4.681575039944, 4.754299971189, NaCl + C 4.894550369478, 5.004550007991, 5.115624903012, 5.232300021810, NaCl + D 5.343624970565, 5.540074940239, 5.724975397786, 5.894600361649, NaCl + E 5.958825243777, 6.000000000000, 5*0.0D+00/ NaCl + DATA K_NaCl/ 070820 + 1 -8.40483303D-05, 5.36838778D-02, 1.30203902D-01, 3.27163794D-01, NaCl + 2 8.11370971D-01, 1.92827986D+00, 3.04267889D+00, 4.09732515D+00, NaCl + 3 4.70818209D+00, 5.25563443D+00, 6.12611011D+00, 6.82550260D+00, NaCl + 4 7.41260788D+00, 7.84823743D+00, 8.21579034D+00, 8.65484793D+00, NaCl + 5 9.06826257D+00, 9.25604172D+00, 9.42544439D+00, 9.75092956D+00, NaCl + 6 9.92799039D+00, 1.00262434D+01, 1.00675356D+01, 1.01099141D+01, NaCl + 7 1.01613666D+01, 1.02128116D+01, 1.02884929D+01, 1.03867912D+01, NaCl + 8 1.05063694D+01, 1.08293589D+01, 1.10062540D+01, 1.11884984D+01, NaCl + 9 1.14003846D+01, 1.15956970D+01, 1.19274491D+01, 1.20793209D+01, NaCl + A 1.22700917D+01, 1.24664771D+01, 1.26578088D+01, 1.31772884D+01, NaCl + B 1.35396201D+01, 1.38911060D+01, 1.42799381D+01, 1.46457838D+01, NaCl + C 1.52561667D+01, 1.56645375D+01, 1.60320331D+01, 1.63840679D+01, NaCl + D 1.66962066D+01, 1.72009490D+01, 1.76273030D+01, 1.79821216D+01, NaCl + E 1.81087742D+01, 1.81880332D+01, 5*0.0D+00/ NaCl + DATA TK_MgCl/ 070820 + 1 1.000000000000, 1.003050057242, 1.007500191610, 1.019124961051, MgCl + 2 1.048875151088, 1.125375015761, 1.215850160940, 1.319025143411, MgCl + 3 1.390024856306, 1.461725078217, 1.599174872810, 1.741449814572, MgCl + 4 1.893024934777, 2.031550061968, 2.158325147565, 2.384125040656, MgCl + 5 2.545275017481, 2.700824986331, 2.864449865107, 3.227225013159, MgCl + 6 3.466274924985, 3.559300260547, 3.654174875421, 3.740499876291, MgCl + 7 3.825899991017, 3.868375168419, 3.907850209532, 3.988300070337, MgCl + 8 4.033200164634, 4.074749837124, 4.139500235012, 4.190574703293, MgCl + 9 4.240949995082, 4.290574845141, 4.336974712131, 4.371175127628, MgCl + A 4.405049735646, 4.451475119665, 4.501149815543, 4.561250213489, MgCl + B 4.620750035634, 4.695424784119, 4.769925428701, 4.937449995631, MgCl + C 5.045824934675, 5.157425242406, 5.285424936362, 5.407125180608, MgCl + D 5.622300381778, 5.795924914505, 5.923574884752, 5.970050258633, MgCl + E 6.000000000000, 6*0.0D+00/ MgCl + DATA K_MgCl/ 070820 + 1 4.22543826D-05, 5.01037813D-02, 1.22568740D-01, 3.08723173D-01, MgCl + 2 7.65113191D-01, 1.81779367D+00, 2.86925095D+00, 3.86005504D+00, MgCl + 3 4.43675448D+00, 4.94720970D+00, 5.76230621D+00, 6.43258815D+00, MgCl + 4 7.00707025D+00, 7.44099250D+00, 7.78052799D+00, 8.27778687D+00, MgCl + 5 8.56401468D+00, 8.79875887D+00, 9.01167582D+00, 9.38477026D+00, MgCl + 6 9.56554321D+00, 9.62272896D+00, 9.67420131D+00, 9.71785835D+00, MgCl + 7 9.76508908D+00, 9.79442151D+00, 9.82889024D+00, 9.93871710D+00, MgCl + 8 1.00352810D+01, 1.01517805D+01, 1.03798058D+01, 1.05885348D+01, MgCl + 9 1.08127602D+01, 1.10534942D+01, 1.13018522D+01, 1.15008276D+01, MgCl + A 1.17095987D+01, 1.20079919D+01, 1.23314861D+01, 1.27130588D+01, MgCl + B 1.30695991D+01, 1.34807957D+01, 1.38506612D+01, 1.45534866D+01, MgCl + C 1.49310977D+01, 1.52714812D+01, 1.56150498D+01, 1.59067072D+01, MgCl + D 1.63644053D+01, 1.66970940D+01, 1.69273553D+01, 1.70088191D+01, MgCl + E 1.70607322D+01, 6*0.0D+00/ MgCl + DATA TK_AlCl/ 070820 + 1 1.000000000000, 1.003325064307, 1.008425199685, 1.021500001100, AlCl + 2 1.054974816581, 1.141099896833, 1.241149777520, 1.354600015798, AlCl + 3 1.451399836671, 1.547825154548, 1.652000129227, 1.750725010442, AlCl + 4 1.830424927058, 1.911374880274, 2.064499671826, 2.232125013284, AlCl + 5 2.370775050521, 2.564349696844, 2.726925049103, 2.984474742328, AlCl + 6 3.298599893000, 3.433750147640, 3.562974911634, 3.750399921654, AlCl + 7 3.809525307154, 3.871325167073, 3.944599760581, 4.011100053915, AlCl + 8 4.059450288036, 4.103399814844, 4.155224777518, 4.202300300192, AlCl + 9 4.285024848820, 4.316399878995, 4.350250331166, 4.395550366058, AlCl + A 4.459525129605, 4.513900110886, 4.585674910404, 4.660324930430, AlCl + B 4.733999820742, 4.805950148794, 4.986624992467, 5.095575173777, AlCl + C 5.217049809589, 5.344475156673, 5.471375023288, 5.628899870683, AlCl + D 5.799850160379, 5.920649975444, 5.969125083157, 6.000000000000, AlCl + E 7*0.0D+00/ AlCl + DATA K_AlCl/ 070820 + 1 2.25148101D-05, 5.94609992D-02, 1.49816891D-01, 3.77078225D-01, AlCl + 2 9.31289563D-01, 2.19195710D+00, 3.40353621D+00, 4.51621880D+00, AlCl + 3 5.29399731D+00, 5.94736674D+00, 6.54919931D+00, 7.04445873D+00, AlCl + 4 7.40305660D+00, 7.73631777D+00, 8.29441472D+00, 8.81040876D+00, AlCl + 5 9.16977788D+00, 9.58296153D+00, 9.86588947D+00, 1.02254776D+01, AlCl + 6 1.05511248D+01, 1.06598838D+01, 1.07479468D+01, 1.08445075D+01, AlCl + 7 1.08655789D+01, 1.08836959D+01, 1.09066155D+01, 1.09419502D+01, AlCl + 8 1.09855415D+01, 1.10424151D+01, 1.11319856D+01, 1.12345171D+01, AlCl + 9 1.14708151D+01, 1.15840706D+01, 1.17231851D+01, 1.19355510D+01, AlCl + A 1.22720962D+01, 1.25714891D+01, 1.29591384D+01, 1.33362744D+01, AlCl + B 1.36765130D+01, 1.39785321D+01, 1.46236126D+01, 1.49500776D+01, AlCl + C 1.52725608D+01, 1.55746132D+01, 1.58475629D+01, 1.61579999D+01, AlCl + D 1.64696606D+01, 1.66786792D+01, 1.67605552D+01, 1.68121931D+01, AlCl + E 7*0.0D+00/ AlCl + DATA TK_SiCl/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019724970292, SiCl + 2 1.050400109453, 1.128750086336, 1.228424969548, 1.343025110929, SiCl + 3 1.418800044216, 1.492199819998, 1.574399914523, 1.655975036083, SiCl + 4 1.757400171577, 1.862900113413, 1.969399895841, 2.068924873500, SiCl + 5 2.337524634969, 2.547574686799, 2.719675211875, 2.911550167961, SiCl + 6 3.114199914681, 3.351850079329, 3.458450303912, 3.583775253173, SiCl + 7 3.690349675279, 3.816024797856, 3.892674970532, 3.976500138090, SiCl + 8 4.046999732533, 4.095075239175, 4.141575070842, 4.189124733448, SiCl + 9 4.239124933759, 4.291799640410, 4.338949920260, 4.391400116272, SiCl + A 4.444299800853, 4.494225012943, 4.561025249054, 4.633149822197, SiCl + B 4.708425302212, 4.782350222683, 4.979849560775, 5.103049859669, SiCl + C 5.231349825051, 5.351000211114, 5.475750264166, 5.681300089821, SiCl + D 5.844675201465, 5.940924776467, 6.000000000000, 8*0.0D+00/ SiCl + DATA K_SiCl/ 070820 + 1 -4.71555900D-05, 5.17701051D-02, 1.27834849D-01, 3.21396325D-01, SiCl + 2 7.95768456D-01, 1.87964637D+00, 3.03276658D+00, 4.11211523D+00, SiCl + 3 4.71362407D+00, 5.22998553D+00, 5.74619261D+00, 6.20607595D+00, SiCl + 4 6.71848158D+00, 7.19301646D+00, 7.62008508D+00, 7.97704283D+00, SiCl + 5 8.76112463D+00, 9.22031865D+00, 9.52106589D+00, 9.79743154D+00, SiCl + 6 1.00363603D+01, 1.02633045D+01, 1.03520817D+01, 1.04489926D+01, SiCl + 7 1.05245561D+01, 1.06013014D+01, 1.06387464D+01, 1.06734703D+01, SiCl + 8 1.07091925D+01, 1.07490964D+01, 1.08102963D+01, 1.09041349D+01, SiCl + 9 1.10424885D+01, 1.12355837D+01, 1.14508054D+01, 1.17330701D+01, SiCl + A 1.20495765D+01, 1.23600813D+01, 1.27692810D+01, 1.31837761D+01, SiCl + B 1.35775579D+01, 1.39257318D+01, 1.46970598D+01, 1.50872559D+01, SiCl + C 1.54396539D+01, 1.57305453D+01, 1.60046028D+01, 1.64101038D+01, SiCl + D 1.67047176D+01, 1.68704477D+01, 1.69699525D+01, 8*0.0D+00/ SiCl + DATA TK_PCl/ 070820 + 1 1.000000000000, 1.003100058526, 1.007675193137, 1.019524967211, PCl + 2 1.049875173386, 1.127875061570, 1.220099801108, 1.325874841135, PCl + 3 1.397125021793, 1.469199914715, 1.606650046743, 1.751025020066, PCl + 4 1.906549948573, 2.052524771832, 2.192825071457, 2.338374816730, PCl + 5 2.522799981623, 2.686350189093, 2.842149792230, 3.071124930497, PCl + 6 3.298674908861, 3.457175398757, 3.608699875203, 3.706725282099, PCl + 7 3.810650302690, 3.896725161886, 3.985149682329, 4.058775146672, PCl + 8 4.133774977310, 4.184375291079, 4.249825049706, 4.296799759236, PCl + 9 4.344200103863, 4.393950236650, 4.458075372254, 4.509225067265, PCl + A 4.550875052077, 4.592899828643, 4.675825062754, 4.751149813833, PCl + B 4.817950058034, 4.994299992189, 5.107900006195, 5.227325007554, PCl + C 5.350400315657, 5.474275230753, 5.630400039926, 5.803224924588, PCl + D 5.921749786856, 5.969550172553, 6.000000000000, 8*0.0D+00/ PCl + DATA K_PCl/ 070820 + 1 -4.65366663D-05, 5.58952420D-02, 1.37782686D-01, 3.46246389D-01, PCl + 2 8.57092307D-01, 2.03092090D+00, 3.19698512D+00, 4.29465885D+00, PCl + 3 4.91673305D+00, 5.46674304D+00, 6.33701757D+00, 7.05807158D+00, PCl + 4 7.67640607D+00, 8.15034547D+00, 8.53528745D+00, 8.87795325D+00, PCl + 5 9.24455216D+00, 9.51827879D+00, 9.74314436D+00, 1.00209580D+01, PCl + 6 1.02440937D+01, 1.03754968D+01, 1.04935079D+01, 1.05721378D+01, PCl + 7 1.06608078D+01, 1.07389956D+01, 1.08244515D+01, 1.09031310D+01, PCl + 8 1.10021554D+01, 1.10927476D+01, 1.12625252D+01, 1.14367822D+01, PCl + 9 1.16650178D+01, 1.19575606D+01, 1.23889129D+01, 1.27499686D+01, PCl + A 1.30414922D+01, 1.33267166D+01, 1.38515230D+01, 1.42796263D+01, PCl + B 1.46217578D+01, 1.53801066D+01, 1.57799772D+01, 1.61444679D+01, PCl + C 1.64740123D+01, 1.67698119D+01, 1.71047613D+01, 1.74405481D+01, PCl + D 1.76557663D+01, 1.77399028D+01, 1.77928156D+01, 8*0.0D+00/ PCl + DATA TK_KCl/ 070820 + 1 1.000000000000, 1.003050057242, 1.007475190767, 1.018999959126, KCl + 2 1.048525143283, 1.124474998434, 1.214325129004, 1.317200107901, KCl + 3 1.388274817070, 1.461025057117, 1.602074943438, 1.743049851304, KCl + 4 1.885225197222, 2.025299677453, 2.157950212232, 2.549450069376, KCl + 5 2.682324915399, 2.821500006948, 2.965175134356, 3.115374862011, KCl + 6 3.316824959762, 3.398149918182, 3.480274595931, 3.566949987101, KCl + 7 3.651800016125, 3.709200165148, 3.774599683367, 3.817925030431, KCl + 8 3.859549738936, 3.900674761580, 3.980599674797, 4.021325252930, KCl + 9 4.063549829095, 4.119724917300, 4.176974866576, 4.228024868576, KCl + A 4.273524876381, 4.308049996905, 4.345475192867, 4.380275076052, KCl + B 4.412425365504, 4.492650279653, 4.552699815349, 4.613824977323, KCl + C 4.684400302000, 4.755550026870, 4.908175140396, 5.006149917743, KCl + D 5.108024985036, 5.227524975533, 5.350425311301, 5.561800115787, KCl + E 5.751124797794, 5.902750123978, 5.962074689484, 6.000000000000, KCl + F 3*0.0D+00/ KCl + DATA K_KCl/ 070820 + 1 -1.18883055D-04, 5.33586865D-02, 1.30331615D-01, 3.27477412D-01, KCl + 2 8.11344807D-01, 1.92781468D+00, 3.04302009D+00, 4.09700776D+00, KCl + 3 4.71176274D+00, 5.26166158D+00, 6.14349299D+00, 6.83884206D+00, KCl + 4 7.40253364D+00, 7.85581407D+00, 8.21050805D+00, 8.94842062D+00, KCl + 5 9.12855453D+00, 9.29436429D+00, 9.44596820D+00, 9.58540892D+00, KCl + 6 9.74256392D+00, 9.79614291D+00, 9.84494934D+00, 9.89319243D+00, KCl + 7 9.94490712D+00, 9.99189097D+00, 1.00737032D+01, 1.01544793D+01, KCl + 8 1.02568898D+01, 1.03816505D+01, 1.06730537D+01, 1.08341127D+01, KCl + 9 1.10027283D+01, 1.12243147D+01, 1.14458907D+01, 1.16449270D+01, KCl + A 1.18318478D+01, 1.19854215D+01, 1.21673498D+01, 1.23518155D+01, KCl + B 1.25336170D+01, 1.30126931D+01, 1.33704644D+01, 1.37176258D+01, KCl + C 1.40897662D+01, 1.44329034D+01, 1.50743777D+01, 1.54318792D+01, KCl + D 1.57688966D+01, 1.61272296D+01, 1.64608471D+01, 1.69675281D+01, KCl + E 1.73658815D+01, 1.76574211D+01, 1.77663436D+01, 1.78346947D+01, KCl + F 3*0.0D+00/ KCl + DATA TK_CaCl/ 070820 + 1 1.000000000000, 1.003075057884, 1.007575192264, 1.019299963746, CaCl + 2 1.049300160565, 1.126450033566, 1.218075115497, 1.322225206631, CaCl + 3 1.393424944047, 1.466350176941, 1.607000051638, 1.752750071511, CaCl + 4 1.902075123508, 2.026049842865, 2.149074772926, 2.334025199834, CaCl + 5 2.526099849833, 2.668349732042, 2.811375194625, 3.100250336883, CaCl + 6 3.297699702671, 3.390225318131, 3.481599889927, 3.577075260694, CaCl + 7 3.680950136725, 3.756824818067, 3.835924891666, 3.894050262712, CaCl + 8 3.955299996827, 4.033275151906, 4.075049803593, 4.118550114187, CaCl + 9 4.162250323063, 4.203075247271, 4.283625084383, 4.315449671338, CaCl + A 4.350950221881, 4.407300236490, 4.452650316048, 4.499825039180, CaCl + B 4.559500303035, 4.627649624860, 4.693849892916, 4.758950005002, CaCl + C 4.904349840308, 5.026274890464, 5.152900073321, 5.274424723388, CaCl + D 5.399324730325, 5.635500149495, 5.839800094785, 5.938174882939, CaCl + E 6.000000000000, 6*0.0D+00/ CaCl + DATA K_CaCl/ 070820 + 1 6.43902958D-05, 5.02952259D-02, 1.23218950D-01, 3.10036495D-01, CaCl + 2 7.67807370D-01, 1.82288615D+00, 2.87940768D+00, 3.86998212D+00, CaCl + 3 4.44230102D+00, 4.95561181D+00, 5.77775086D+00, 6.45191933D+00, CaCl + 4 7.00773601D+00, 7.39234601D+00, 7.71956749D+00, 8.12712011D+00, CaCl + 5 8.46382288D+00, 8.67103169D+00, 8.85317724D+00, 9.15998138D+00, CaCl + 6 9.32935415D+00, 9.39878960D+00, 9.46286455D+00, 9.53005782D+00, CaCl + 7 9.61791032D+00, 9.70689025D+00, 9.83981191D+00, 9.97512449D+00, CaCl + 8 1.01572972D+01, 1.04346075D+01, 1.05926981D+01, 1.07575132D+01, CaCl + 9 1.09207679D+01, 1.10719499D+01, 1.13830025D+01, 1.15189289D+01, CaCl + A 1.16837724D+01, 1.19740905D+01, 1.22258508D+01, 1.24935445D+01, CaCl + B 1.28261631D+01, 1.31845183D+01, 1.35048287D+01, 1.37926739D+01, CaCl + C 1.43490639D+01, 1.47409422D+01, 1.50939304D+01, 1.53938072D+01, CaCl + D 1.56723299D+01, 1.61418997D+01, 1.65086801D+01, 1.66767040D+01, CaCl + E 1.67801462D+01, 6*0.0D+00/ CaCl + DATA TK_ScCl/ 070820 + 1 1.000000000000, 1.003300063665, 1.008350199030, 1.021299997557, ScCl + 2 1.054399803243, 1.139724869608, 1.241074775836, 1.354950022862, ScCl + 3 1.438200022114, 1.524650090371, 1.610975157704, 1.704299911060, ScCl + 4 1.780600115691, 1.864024938310, 1.937975020515, 2.016550084248, ScCl + 5 2.170874914817, 2.362625160538, 2.763750078265, 2.959750082422, ScCl + 6 3.140200314614, 3.274274746675, 3.400874815774, 3.502374588193, ScCl + 7 3.672099702422, 3.765050323200, 3.877599595929, 3.968474930007, ScCl + 8 4.064349685539, 4.125249945134, 4.185950268257, 4.270500369611, ScCl + 9 4.301150012840, 4.338749879332, 4.373950166883, 4.409199991012, ScCl + A 4.461324826145, 4.516550080880, 4.588949924774, 4.658975024782, ScCl + B 4.745074894469, 4.834750088866, 5.006424874127, 5.230024550625, ScCl + C 5.362200137633, 5.484499744688, 5.640500266066, 5.809825396558, ScCl + D 5.924300037494, 5.970550172880, 6.000000000000, 8*0.0D+00/ ScCl + DATA K_ScCl/ 070820 + 1 2.49588081D-05, 6.14291072D-02, 1.54562576D-01, 3.88894280D-01, ScCl + 2 9.59591543D-01, 2.26114843D+00, 3.53830630D+00, 4.69644277D+00, ScCl + 3 5.39586379D+00, 6.01664321D+00, 6.54901131D+00, 7.04583768D+00, ScCl + 4 7.40383264D+00, 7.75637688D+00, 8.04178307D+00, 8.32226736D+00, ScCl + 5 8.81580304D+00, 9.33292266D+00, 1.01173370D+01, 1.03934509D+01, ScCl + 6 1.06021985D+01, 1.07331664D+01, 1.08412599D+01, 1.09213666D+01, ScCl + 7 1.10648037D+01, 1.11609009D+01, 1.12956215D+01, 1.14160013D+01, ScCl + 8 1.15551422D+01, 1.16523468D+01, 1.17606396D+01, 1.19512138D+01, ScCl + 9 1.20400325D+01, 1.21684105D+01, 1.23089568D+01, 1.24674937D+01, ScCl + A 1.27251727D+01, 1.30120165D+01, 1.33848461D+01, 1.37263242D+01, ScCl + B 1.41119783D+01, 1.44730959D+01, 1.50633279D+01, 1.56803246D+01, ScCl + C 1.59883377D+01, 1.62470474D+01, 1.65502751D+01, 1.68554461D+01, ScCl + D 1.70518256D+01, 1.71294294D+01, 1.71783969D+01, 8*0.0D+00/ ScCl + DATA TK_MnCl/ 070820 + 1 1.000000000000, 1.003100058526, 1.007675193137, 1.019549967596, MnCl + 2 1.049925174501, 1.128075067231, 1.220674806990, 1.326274847654, MnCl + 3 1.399425079883, 1.473749870379, 1.616749826301, 1.761499988018, MnCl + 4 1.911499884737, 2.052049844235, 2.182599907407, 2.368700098665, MnCl + 5 2.634600156830, 2.754124933627, 2.870600017087, 3.123725223904, MnCl + 6 3.328275226405, 3.421274877152, 3.513124943993, 3.597199895889, MnCl + 7 3.679125106508, 3.775499729095, 3.872975330036, 3.927649816611, MnCl + 8 3.980299613551, 4.048974967641, 4.126999664670, 4.170549993491, MnCl + 9 4.210324987154, 4.273574867844, 4.313324855333, 4.353299844238, MnCl + A 4.393125060228, 4.452150265439, 4.516450098101, 4.567775059708, MnCl + B 4.620549991222, 4.690974799680, 4.762049874464, 4.927349790917, MnCl + C 5.038075293012, 5.158925016292, 5.276724997810, 5.401749991555, MnCl + D 5.640100335975, 5.843274889112, 5.939499663844, 6.000000000000, MnCl + E 7*0.0D+00/ MnCl + DATA K_MnCl/ 070820 + 1 -3.63577024D-05, 5.33052431D-02, 1.31389380D-01, 3.30600525D-01, MnCl + 2 8.18220872D-01, 1.94034510D+00, 3.05798092D+00, 4.10530987D+00, MnCl + 3 4.71563127D+00, 5.25634291D+00, 6.11598287D+00, 6.80201026D+00, MnCl + 4 7.37275356D+00, 7.81281917D+00, 8.15778404D+00, 8.56303999D+00, MnCl + 5 9.00754351D+00, 9.17129263D+00, 9.31541869D+00, 9.58584127D+00, MnCl + 6 9.76857126D+00, 9.84316346D+00, 9.91352194D+00, 9.97840547D+00, MnCl + 7 1.00487825D+01, 1.01561532D+01, 1.03142806D+01, 1.04313148D+01, MnCl + 8 1.05635748D+01, 1.07608980D+01, 1.10096164D+01, 1.11567118D+01, MnCl + 9 1.12968792D+01, 1.15389356D+01, 1.17102980D+01, 1.19021800D+01, MnCl + A 1.21126779D+01, 1.24499214D+01, 1.28279548D+01, 1.31219901D+01, MnCl + B 1.34093268D+01, 1.37643010D+01, 1.40891518D+01, 1.47308138D+01, MnCl + C 1.50892352D+01, 1.54315110D+01, 1.57274088D+01, 1.60105953D+01, MnCl + D 1.64891409D+01, 1.68557002D+01, 1.70206188D+01, 1.71221585D+01, MnCl + E 7*0.0D+00/ MnCl + DATA TK_FeCl/ 070820 + 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019424965671, FeCl + 2 1.049650168369, 1.127275047230, 1.219524877914, 1.325174829727, FeCl + 3 1.396675010855, 1.468550023994, 1.606175040101, 1.749499979925, FeCl + 4 1.899900079798, 2.044074886181, 2.201450118543, 2.354649593228, FeCl + 5 2.502799653451, 2.602724917426, 2.697775191388, 2.943249990467, FeCl + 6 3.124600081914, 3.292924635849, 3.547949759842, 3.702650308940, FeCl + 7 3.828350198066, 3.949149956862, 4.140600238688, 4.218274890818, FeCl + 8 4.264950328075, 4.310450330232, 4.351750096984, 4.393150065574, FeCl + 9 4.447900151687, 4.513700067810, 4.575024799954, 4.638149950481, FeCl + A 4.714750109671, 4.792674576740, 4.961974718389, 5.083150354534, FeCl + B 5.214324996173, 5.338274789913, 5.467549759694, 5.676524930504, FeCl + C 5.838874904361, 5.938824775459, 6.000000000000, 12*0.0D+00/ FeCl + DATA K_FeCl/ 070820 + 1 2.09944196D-05, 5.29780104D-02, 1.29656398D-01, 3.26221848D-01, FeCl + 2 8.08161687D-01, 1.91608161D+00, 3.02396991D+00, 4.06708174D+00, FeCl + 3 4.66191687D+00, 5.18529538D+00, 6.01882500D+00, 6.70656671D+00, FeCl + 4 7.28606158D+00, 7.74370466D+00, 8.16529413D+00, 8.52009761D+00, FeCl + 5 8.82702455D+00, 9.01890870D+00, 9.19091268D+00, 9.57816702D+00, FeCl + 6 9.79798028D+00, 9.95220072D+00, 1.01458537D+01, 1.02823598D+01, FeCl + 7 1.04304160D+01, 1.06252018D+01, 1.10757416D+01, 1.13165051D+01, FeCl + 8 1.14854577D+01, 1.16755675D+01, 1.18741004D+01, 1.20973771D+01, FeCl + 9 1.24199159D+01, 1.28231615D+01, 1.31911365D+01, 1.35485531D+01, FeCl + A 1.39464324D+01, 1.43106910D+01, 1.49794741D+01, 1.53759283D+01, FeCl + B 1.57476169D+01, 1.60571708D+01, 1.63476756D+01, 1.67677583D+01, FeCl + C 1.70651731D+01, 1.72395553D+01, 1.73437396D+01, 12*0.0D+00/ FeCl + DATA TK_CuCl/ 070820 + 1 1.000000000000, 1.003175060453, 1.007875194883, 1.020099976299, CuCl + 2 1.051374946821, 1.131825156753, 1.227024934588, 1.335075051131, CuCl + 3 1.410224855127, 1.486600179085, 1.634125217457, 1.786724879049, CuCl + 4 1.942000109497, 2.067550116861, 2.184950388438, 2.536900262361, CuCl + 5 2.692275068895, 2.866625109310, 3.103999698371, 3.325024799677, CuCl + 6 3.475925229004, 3.585949884172, 3.679125106508, 3.798549881726, CuCl + 7 3.872475404981, 3.947250154547, 4.003399761716, 4.064974573387, CuCl + 8 4.119674925678, 4.198400080090, 4.265775214766, 4.304475193650, CuCl + 9 4.344050072408, 4.393525145766, 4.453975095417, 4.506824813986, CuCl + A 4.581550251780, 4.660324930430, 4.736199907715, 4.812125067166, CuCl + B 4.995925074096, 5.108324934254, 5.223900139204, 5.356624880336, CuCl + C 5.476550127974, 5.634725176108, 5.806775012678, 5.923124789947, CuCl + D 5.970075254345, 6.000000000000, 9*0.0D+00/ CuCl + DATA K_CuCl/ 070820 + 1 -4.73174541D-05, 5.75705347D-02, 1.42150678D-01, 3.58260329D-01, CuCl + 2 8.86512074D-01, 2.09723472D+00, 3.29436386D+00, 4.40396022D+00, CuCl + 3 5.04966493D+00, 5.61920326D+00, 6.52199520D+00, 7.25000615D+00, CuCl + 4 7.83879247D+00, 8.23299469D+00, 8.54971943D+00, 9.26860265D+00, CuCl + 5 9.50507685D+00, 9.73142289D+00, 9.98738936D+00, 1.01797075D+01, CuCl + 6 1.02928055D+01, 1.03733165D+01, 1.04421060D+01, 1.05217413D+01, CuCl + 7 1.05588684D+01, 1.05880697D+01, 1.06119652D+01, 1.06527524D+01, CuCl + 8 1.07134781D+01, 1.08595659D+01, 1.10531656D+01, 1.11984960D+01, CuCl + 9 1.13752674D+01, 1.16338982D+01, 1.19905511D+01, 1.23178273D+01, CuCl + A 1.27739708D+01, 1.32238278D+01, 1.36187312D+01, 1.39761589D+01, CuCl + B 1.47050614D+01, 1.50738644D+01, 1.54066779D+01, 1.57438092D+01, CuCl + C 1.60168008D+01, 1.63431569D+01, 1.66672570D+01, 1.68735761D+01, CuCl + D 1.69545845D+01, 1.70056382D+01, 9*0.0D+00/ CuCl + DATA TK_ZnCl/ 070820 + 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019324964131, ZnCl + 2 1.049375162237, 1.126725038121, 1.218050119593, 1.322050203169, ZnCl + 3 1.394474961443, 1.468849973558, 1.611150160860, 1.754025092540, ZnCl + 4 1.904525205831, 2.050125176731, 2.184475291208, 2.342824794482, ZnCl + 5 2.647749986732, 2.785424938218, 2.923874951086, 3.307849951392, ZnCl + 6 3.538600187824, 3.647025097259, 3.752949673628, 3.841549883505, ZnCl + 7 3.928274951377, 3.968149857370, 4.006474861278, 4.080124961995, ZnCl + 8 4.122575394052, 4.165074950894, 4.238300066581, 4.313774779475, ZnCl + 9 4.352100042342, 4.388725075513, 4.440999782678, 4.485399749993, ZnCl + A 4.550375138043, 4.615949975758, 4.696600028340, 4.777250087186, ZnCl + B 4.960000046736, 5.076475122594, 5.200774982082, 5.328325205941, ZnCl + C 5.466699882686, 5.616300054026, 5.795524982193, 5.919024872035, ZnCl + D 5.968449941174, 6.000000000000, 9*0.0D+00/ ZnCl + DATA K_ZnCl/ 070820 + 1 -1.36661088D-05, 5.20155666D-02, 1.26937319D-01, 3.18864676D-01, ZnCl + 2 7.89858434D-01, 1.87578076D+00, 2.95627460D+00, 3.97081984D+00, ZnCl + 3 4.56683943D+00, 5.10110702D+00, 5.94680651D+00, 6.61825489D+00, ZnCl + 4 7.18730596D+00, 7.63946896D+00, 7.99048732D+00, 8.33715146D+00, ZnCl + 5 8.84825581D+00, 9.03194894D+00, 9.19593960D+00, 9.56243727D+00, ZnCl + 6 9.72990826D+00, 9.79596030D+00, 9.85219031D+00, 9.89393979D+00, ZnCl + 7 9.93528651D+00, 9.95822218D+00, 9.98628636D+00, 1.00737683D+01, ZnCl + 8 1.01571178D+01, 1.02724159D+01, 1.05477542D+01, 1.09231918D+01, ZnCl + 9 1.11465497D+01, 1.13776098D+01, 1.17274300D+01, 1.20312953D+01, ZnCl + A 1.24669912D+01, 1.28804937D+01, 1.33435865D+01, 1.37568086D+01, ZnCl + B 1.45363883D+01, 1.49439741D+01, 1.53217484D+01, 1.56619796D+01, ZnCl + C 1.59899083D+01, 1.63086781D+01, 1.66557274D+01, 1.68790799D+01, ZnCl + D 1.69657087D+01, 1.70203023D+01, 9*0.0D+00/ ZnCl + DATA TK_GaCl/ 070820 + 1 1.000000000000, 1.003175060453, 1.007925195320, 1.020224978513, GaCl + 2 1.051674896780, 1.132600172308, 1.229074988545, 1.338100105229, GaCl + 3 1.414424939103, 1.492549826504, 1.565900062332, 1.643774960375, GaCl + 4 1.796275102020, 1.944050146478, 2.086474791338, 2.248775201547, GaCl + 5 2.360499752612, 2.467099783541, 2.619999874177, 2.789225104169, GaCl + 6 2.906875126050, 3.033200152073, 3.193324974592, 3.342124801708, GaCl + 7 3.557774945333, 3.759150049270, 3.820549802429, 3.883975014969, GaCl + 8 3.951575146818, 4.010250196696, 4.050250146994, 4.090425090440, GaCl + 9 4.144875427895, 4.201325090231, 4.245500015231, 4.284624909220, GaCl + A 4.315974786096, 4.347899939213, 4.396525197422, 4.459475137972, GaCl + B 4.514600261654, 4.587599643706, 4.661575184476, 4.734899659252, GaCl + C 4.807274920605, 4.989349882234, 5.101800068409, 5.215650037122, GaCl + D 5.348600089543, 5.466424928417, 5.625674880915, 5.802474772604, GaCl + E 5.921524825431, 5.969475156777, 6.000000000000, 4*0.0D+00/ GaCl + DATA K_GaCl/ 070820 + 1 -6.80927646D-05, 5.71905418D-02, 1.42133509D-01, 3.58176934D-01, GaCl + 2 8.85860035D-01, 2.09495141D+00, 3.29746327D+00, 4.40508554D+00, GaCl + 3 5.05277379D+00, 5.62685175D+00, 6.09713345D+00, 6.53534826D+00, GaCl + 4 7.24857958D+00, 7.80137951D+00, 8.23922904D+00, 8.65030901D+00, GaCl + 5 8.89065934D+00, 9.09731029D+00, 9.37241832D+00, 9.66295941D+00, GaCl + 6 9.85501066D+00, 1.00463346D+01, 1.02604021D+01, 1.04286659D+01, GaCl + 7 1.06217254D+01, 1.07460040D+01, 1.07714381D+01, 1.07928504D+01, GaCl + 8 1.08167683D+01, 1.08493554D+01, 1.08843597D+01, 1.09335151D+01, GaCl + 9 1.10247130D+01, 1.11490984D+01, 1.12687453D+01, 1.13941391D+01, GaCl + A 1.15101699D+01, 1.16438235D+01, 1.18760595D+01, 1.22136894D+01, GaCl + B 1.25227020D+01, 1.29239707D+01, 1.33046151D+01, 1.36503107D+01, GaCl + C 1.39610585D+01, 1.46271622D+01, 1.49721984D+01, 1.52823614D+01, GaCl + D 1.56057473D+01, 1.58654263D+01, 1.61865555D+01, 1.65142351D+01, GaCl + E 1.67227414D+01, 1.68046045D+01, 1.68561736D+01, 4*0.0D+00/ GaCl + DATA TK_GeCl/ 070820 + 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019374964901, GeCl + 2 1.049525165582, 1.127000042675, 1.219424894299, 1.324399919322, GeCl + 3 1.394124955644, 1.465550160536, 1.604024996543, 1.754850106148, GeCl + 4 1.896400007851, 2.229349650070, 2.342299760772, 2.464049947481, GeCl + 5 2.645275419294, 2.901875025493, 3.086499795627, 3.285875039251, GeCl + 6 3.395175430324, 3.514375200246, 3.633599926062, 3.760300173002, GeCl + 7 3.843950040674, 3.929850290988, 4.009725178916, 4.087949719828, GeCl + 8 4.131174929474, 4.174650119417, 4.234424755172, 4.282850220135, GeCl + 9 4.323175100968, 4.359974656680, 4.396425214718, 4.440849750782, GeCl + A 4.491750142602, 4.560175383414, 4.630175100476, 4.704150069073, GeCl + B 4.777625120502, 4.954450027612, 5.090500070392, 5.233324929249, GeCl + C 5.371425190196, 5.507149757999, 5.705975131676, 5.873325265294, GeCl + D 5.951275080567, 6.000000000000, 9*0.0D+00/ GeCl + DATA K_GeCl/ 070820 + 1 -5.71646058D-05, 5.16438731D-02, 1.26093407D-01, 3.17616530D-01, GeCl + 2 7.87120711D-01, 1.86760260D+00, 2.95273982D+00, 3.96715328D+00, GeCl + 3 4.53659714D+00, 5.04852478D+00, 5.87446394D+00, 6.58368322D+00, GeCl + 4 7.11934853D+00, 8.06575766D+00, 8.32834733D+00, 8.59719593D+00, GeCl + 5 8.97877435D+00, 9.46643218D+00, 9.76106982D+00, 1.00226878D+01, GeCl + 6 1.01458489D+01, 1.02684310D+01, 1.03814269D+01, 1.04912375D+01, GeCl + 7 1.05571821D+01, 1.06213935D+01, 1.06886280D+01, 1.07884864D+01, GeCl + 8 1.08723057D+01, 1.09840464D+01, 1.11859811D+01, 1.13909016D+01, GeCl + 9 1.15900657D+01, 1.17936610D+01, 1.20128420D+01, 1.22958198D+01, GeCl + A 1.26276827D+01, 1.30629890D+01, 1.34771082D+01, 1.38726661D+01, GeCl + B 1.42232279D+01, 1.49188250D+01, 1.53434205D+01, 1.57161097D+01, GeCl + C 1.60264825D+01, 1.62988358D+01, 1.66604585D+01, 1.69436710D+01, GeCl + D 1.70713430D+01, 1.71501191D+01, 9*0.0D+00/ GeCl + DATA TK_AsCl/ 070820 + 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020174977627, AsCl + 2 1.051574913460, 1.132300165872, 1.227949955666, 1.336975078923, AsCl + 3 1.412374900117, 1.489199916237, 1.561099972431, 1.635825103732, AsCl + 4 1.783899814216, 1.941300084937, 2.092199789050, 2.236700017617, AsCl + 5 2.517975038037, 2.664600028626, 2.808125021367, 2.941975002396, AsCl + 6 3.273599860404, 3.440874776824, 3.619874918851, 3.738574997470, AsCl + 7 3.875949831030, 3.991900187161, 4.052099828357, 4.112950126980, AsCl + 8 4.188624818626, 4.272575038597, 4.302124845409, 4.332925401985, AsCl + 9 4.371350165684, 4.408850050718, 4.454649983019, 4.507624731789, AsCl + A 4.580099951718, 4.655699877589, 4.733874843171, 4.811475173099, AsCl + B 4.999575069925, 5.105674680822, 5.223650085553, 5.345925118257, AsCl + C 5.478399808439, 5.624875017857, 5.797449656445, 5.919925070355, AsCl + D 5.968800014795, 6.000000000000, 9*0.0D+00/ AsCl + DATA K_AsCl/ 070820 + 1 2.84040361D-05, 5.96023105D-02, 1.47514521D-01, 3.71833532D-01, AsCl + 2 9.19923030D-01, 2.17439511D+00, 3.41464242D+00, 4.56646930D+00, AsCl + 3 5.23154577D+00, 5.81880445D+00, 6.29883647D+00, 6.73767716D+00, AsCl + 4 7.46258174D+00, 8.07461655D+00, 8.55146685D+00, 8.93190403D+00, AsCl + 5 9.50820988D+00, 9.74364086D+00, 9.94347212D+00, 1.01078521D+01, AsCl + 6 1.04401364D+01, 1.05767453D+01, 1.07190740D+01, 1.08228212D+01, AsCl + 7 1.09568730D+01, 1.10810740D+01, 1.11511460D+01, 1.12300252D+01, AsCl + 8 1.13520934D+01, 1.15540251D+01, 1.16519975D+01, 1.17726106D+01, AsCl + 9 1.19500260D+01, 1.21488630D+01, 1.24164729D+01, 1.27426371D+01, AsCl + A 1.31873361D+01, 1.36242386D+01, 1.40354299D+01, 1.44015970D+01, AsCl + B 1.51385989D+01, 1.54799569D+01, 1.58130769D+01, 1.61187576D+01, AsCl + C 1.64159093D+01, 1.67143272D+01, 1.70373057D+01, 1.72532300D+01, AsCl + D 1.73370538D+01, 1.73899682D+01, 9*0.0D+00/ AsCl + DATA TK_SeCl/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019724970292, SeCl + 2 1.050375113623, 1.129175098365, 1.222449825147, 1.329149912035, SeCl + 3 1.401075115939, 1.473774870849, 1.611925174837, 1.755375118459, SeCl + 4 1.912974928963, 2.068025032791, 2.214174973439, 2.621875280083, SeCl + 5 2.813499846602, 2.990874956850, 3.134025028971, 3.376024838335, SeCl + 6 3.636150019897, 3.844150084420, 3.931000143901, 4.016450107734, SeCl + 7 4.088949936995, 4.161725211721, 4.268375117351, 4.311775113173, SeCl + 8 4.357199999206, 4.401449932371, 4.446349972554, 4.480974764100, SeCl + 9 4.516000175596, 4.558325049137, 4.598750118289, 4.679300156028, SeCl + A 4.751949682748, 4.823675030640, 5.002899670128, 5.112200125657, SeCl + B 5.231274809518, 5.353899716651, 5.477749922411, 5.633724953998, SeCl + C 5.803249929975, 5.921949752567, 5.969600183070, 6.000000000000, SeCl + D 11*0.0D+00/ SeCl + DATA K_SeCl/ 070820 + 1 4.18005936D-05, 5.51355461D-02, 1.36005779D-01, 3.41772615D-01, SeCl + 2 8.45505598D-01, 2.00245336D+00, 3.15150222D+00, 4.22908438D+00, SeCl + 3 4.83981223D+00, 5.37917064D+00, 6.22981965D+00, 6.92826308D+00, SeCl + 4 7.54042482D+00, 8.03062351D+00, 8.41964559D+00, 9.24529589D+00, SeCl + 5 9.53980546D+00, 9.78148981D+00, 9.96272435D+00, 1.02452104D+01, SeCl + 6 1.05171906D+01, 1.07190976D+01, 1.08003254D+01, 1.08799544D+01, SeCl + 7 1.09521916D+01, 1.10423754D+01, 1.12695079D+01, 1.14209376D+01, SeCl + 8 1.16258377D+01, 1.18676500D+01, 1.21440110D+01, 1.23690496D+01, SeCl + 9 1.26001708D+01, 1.28770792D+01, 1.31340295D+01, 1.36134301D+01, SeCl + A 1.40039048D+01, 1.43513303D+01, 1.50782992D+01, 1.54432500D+01, SeCl + B 1.57906042D+01, 1.61062225D+01, 1.63921581D+01, 1.67176916D+01, SeCl + C 1.70404511D+01, 1.72527878D+01, 1.73355977D+01, 1.73878048D+01, SeCl + D 11*0.0D+00/ SeCl + DATA TK_BrCl/ 070820 + 1 1.000000000000, 1.003150059811, 1.007825194447, 1.019949973757, BrCl + 2 1.051000009372, 1.130925139474, 1.225049901631, 1.332774991885, BrCl + 3 1.409899847572, 1.488575020783, 1.562325010785, 1.638774842612, BrCl + 4 1.784574827499, 1.945825185050, 2.042399563740, 2.133099824816, BrCl + 5 2.341624879173, 2.590450084319, 2.793699792276, 3.212324654799, BrCl + 6 3.348200012946, 3.413950143205, 3.480399623666, 3.594075072274, BrCl + 7 3.676224974987, 3.764525230086, 3.855049565085, 3.922974760754, BrCl + 8 4.000524909985, 4.068599930584, 4.140075329066, 4.177949873544, BrCl + 9 4.214225002309, 4.250724888963, 4.290224903635, 4.327500336488, BrCl + A 4.363999927958, 4.403175046308, 4.441999995323, 4.475125348971, BrCl + B 4.508449904769, 4.547599697065, 4.584475107388, 4.658550091291, BrCl + C 4.737425179672, 4.816599938559, 5.011974896942, 5.122000323934, BrCl + D 5.234349762784, 5.366125006855, 5.486249929883, 5.639950342357, BrCl + E 5.803049886877, 5.922024739709, 5.969625188329, 6.000000000000, BrCl + F 3*0.0D+00/ BrCl + DATA K_BrCl/ 070820 + 1 -1.12313692D-05, 5.92337059D-02, 1.46428647D-01, 3.68594938D-01, BrCl + 2 9.12294322D-01, 2.15968698D+00, 3.38817613D+00, 4.53672451D+00, BrCl + 3 5.22284928D+00, 5.82723781D+00, 6.32034217D+00, 6.76856339D+00, BrCl + 4 7.48142242D+00, 8.10714673D+00, 8.42129321D+00, 8.68352892D+00, BrCl + 5 9.18756309D+00, 9.64711231D+00, 9.94200639D+00, 1.04066822D+01, BrCl + 6 1.05303357D+01, 1.05859878D+01, 1.06379501D+01, 1.07074872D+01, BrCl + 7 1.07306398D+01, 1.07216568D+01, 1.06817664D+01, 1.06419999D+01, BrCl + 8 1.05981744D+01, 1.05699046D+01, 1.05629240D+01, 1.05766840D+01, BrCl + 9 1.06086379D+01, 1.06670794D+01, 1.07694326D+01, 1.09099754D+01, BrCl + A 1.10901123D+01, 1.13245486D+01, 1.15876702D+01, 1.18265989D+01, BrCl + B 1.20726263D+01, 1.23612634D+01, 1.26273210D+01, 1.31326046D+01, BrCl + C 1.36191488D+01, 1.40536012D+01, 1.49269777D+01, 1.53207663D+01, BrCl + D 1.56690192D+01, 1.60245421D+01, 1.63112208D+01, 1.66403305D+01, BrCl + E 1.69568646D+01, 1.71728137D+01, 1.72565127D+01, 1.73092350D+01, BrCl + F 3*0.0D+00/ BrCl + DATA TK_RbCl/ 070820 + 1 1.000000000000, 1.003050057242, 1.007475190767, 1.019049959896, RbCl + 2 1.048675146628, 1.124925007962, 1.215150140249, 1.318225127657, RbCl + 3 1.389924853900, 1.463250115882, 1.605925036605, 1.748324962871, RbCl + 4 1.890549876318, 2.049875170666, 2.231574892681, 2.439249703159, RbCl + 5 2.624525078303, 2.747950346185, 2.872200348090, 3.120925075264, RbCl + 6 3.329000095428, 3.410324900424, 3.494899912209, 3.574724847413, RbCl + 7 3.646100255488, 3.698500072752, 3.751249782406, 3.807124943448, RbCl + 8 3.847424861172, 3.884400108425, 3.943075033292, 3.988924962425, RbCl + 9 4.035399942679, 4.080925127517, 4.138049924812, 4.193774898392, RbCl + A 4.271375230395, 4.304375172757, 4.342199793906, 4.376074814499, RbCl + B 4.410324923022, 4.452100254641, 4.498975179985, 4.557149931781, RbCl + C 4.615849954524, 4.689299709794, 4.764050133179, 4.914300078601, RbCl + D 5.023724829865, 5.137674832232, 5.272425036977, 5.400074633457, RbCl + E 5.619025053940, 5.788500203039, 5.921349855433, 5.969150088415, RbCl + F 6.000000000000, 2*0.0D+00/ RbCl + DATA K_RbCl/ 070820 + 1 1.08018465D-04, 5.37790178D-02, 1.31030145D-01, 3.29735324D-01, RbCl + 2 8.16884437D-01, 1.94105529D+00, 3.06336782D+00, 4.12104075D+00, RbCl + 3 4.74164461D+00, 5.29564998D+00, 6.18549470D+00, 6.88378329D+00, RbCl + 4 7.44137597D+00, 7.93936705D+00, 8.38007409D+00, 8.75927474D+00, RbCl + 5 9.02104116D+00, 9.16926485D+00, 9.30311027D+00, 9.53168680D+00, RbCl + 6 9.68247263D+00, 9.73045130D+00, 9.77427626D+00, 9.81298445D+00, RbCl + 7 9.85233471D+00, 9.89208604D+00, 9.95168816D+00, 1.00486539D+01, RbCl + 8 1.01451466D+01, 1.02529061D+01, 1.04532797D+01, 1.06247739D+01, RbCl + 9 1.08033319D+01, 1.09778842D+01, 1.11934399D+01, 1.14021527D+01, RbCl + A 1.17084899D+01, 1.18532958D+01, 1.20354103D+01, 1.22141757D+01, RbCl + B 1.24082535D+01, 1.26575501D+01, 1.29440615D+01, 1.32953489D+01, RbCl + C 1.36338621D+01, 1.40268638D+01, 1.43900075D+01, 1.50172544D+01, RbCl + D 1.54019539D+01, 1.57519010D+01, 1.61138442D+01, 1.64173490D+01, RbCl + E 1.68755444D+01, 1.71936116D+01, 1.74280947D+01, 1.75100423D+01, RbCl + F 1.75623546D+01, 2*0.0D+00/ RbCl + DATA TK_SrCl/ 070820 + 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, SrCl + 2 1.049675168927, 1.127425049714, 1.219474886106, 1.324299934730, SrCl + 3 1.396950017539, 1.470774800886, 1.614124928820, 1.759400223562, SrCl + 4 1.908274796066, 2.026474936599, 2.141350115324, 2.328975094477, SrCl + 5 2.548174809224, 2.671049901074, 2.797149716392, 3.079300059681, SrCl + 6 3.268275088608, 3.355324601850, 3.441399891659, 3.516925016791, SrCl + 7 3.588724885942, 3.696575047759, 3.809875380662, 3.880849973472, SrCl + 8 3.943000046704, 4.027475147521, 4.104499631908, 4.156525058675, SrCl + 9 4.207525455577, 4.274099778198, 4.304550209320, 4.336549783855, SrCl + A 4.373325274159, 4.408425123217, 4.454525003833, 4.506399882242, SrCl + B 4.568324967465, 4.628374781312, 4.698450066911, 4.771250236145, SrCl + C 4.917049632871, 5.023974789853, 5.143325113419, 5.268525142574, SrCl + D 5.398799818137, 5.614199910095, 5.784474936415, 5.919850053829, SrCl + E 5.968574967468, 6.000000000000, 5*0.0D+00/ SrCl + DATA K_SrCl/ 070820 + 1 8.33796448D-05, 5.04037881D-02, 1.23267481D-01, 3.10461058D-01, SrCl + 2 7.68545654D-01, 1.82385310D+00, 2.87640950D+00, 3.86430211D+00, SrCl + 3 4.44198997D+00, 4.95512127D+00, 5.78066510D+00, 6.44220999D+00, SrCl + 4 6.98792818D+00, 7.34877108D+00, 7.64941120D+00, 8.05214142D+00, SrCl + 5 8.41517742D+00, 8.58315468D+00, 8.73711375D+00, 9.03066323D+00, SrCl + 6 9.19388826D+00, 9.26123833D+00, 9.32441133D+00, 9.37984049D+00, SrCl + 7 9.43765720D+00, 9.55155281D+00, 9.73645454D+00, 9.89864523D+00, SrCl + 8 1.00710442D+01, 1.03378233D+01, 1.05921028D+01, 1.07622689D+01, SrCl + 9 1.09292093D+01, 1.11604808D+01, 1.12779099D+01, 1.14127683D+01, SrCl + A 1.15835069D+01, 1.17607148D+01, 1.20080373D+01, 1.22938583D+01, SrCl + B 1.26288761D+01, 1.29365310D+01, 1.32684580D+01, 1.35819283D+01, SrCl + C 1.41245125D+01, 1.44634202D+01, 1.47965038D+01, 1.51064506D+01, SrCl + D 1.53966583D+01, 1.58257563D+01, 1.61347200D+01, 1.63676592D+01, SrCl + E 1.64494156D+01, 1.65016498D+01, 5*0.0D+00/ SrCl + DATA TK_YCl/ 070820 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, YCl + 2 1.051799875930, 1.132850178798, 1.229775009003, 1.339125137049, YCl + 3 1.413499921626, 1.488974953873, 1.635025238147, 1.789474957092, YCl + 4 1.938150022141, 2.093024851994, 2.270900301569, 2.405199763952, YCl + 5 2.534849877042, 2.691474898572, 2.855449631966, 2.994399995189, YCl + 6 3.135175200759, 3.266625067558, 3.393675173290, 3.485424744911, YCl + 7 3.574924813130, 3.653474998315, 3.751074811075, 3.863150090184, YCl + 8 3.972474848136, 4.054250143566, 4.140875191347, 4.198675032791, YCl + 9 4.274424722704, 4.303274942934, 4.334250174310, 4.371825268978, YCl + A 4.408025191451, 4.457350435852, 4.512249851392, 4.584575090123, YCl + B 4.655874914341, 4.740549888401, 4.828150226511, 4.994225004634, YCl + C 5.106424842362, 5.221425027518, 5.355449629545, 5.477175021575, YCl + D 5.634550137239, 5.801924866044, 5.921499829717, 5.969450151519, YCl + E 6.000000000000, 6*0.0D+00/ YCl + DATA K_YCl/ 070820 + 1 -1.15252832D-04, 5.93508594D-02, 1.46875036D-01, 3.69919302D-01, YCl + 2 9.14765883D-01, 2.16144369D+00, 3.40369775D+00, 4.54415715D+00, YCl + 3 5.19246225D+00, 5.76405856D+00, 6.67281836D+00, 7.42072661D+00, YCl + 4 7.99346739D+00, 8.47983647D+00, 8.93916131D+00, 9.23781758D+00, YCl + 5 9.49997741D+00, 9.78975557D+00, 1.00617287D+01, 1.02649602D+01, YCl + 6 1.04446537D+01, 1.05897797D+01, 1.07128760D+01, 1.07966111D+01, YCl + 7 1.08820466D+01, 1.09675066D+01, 1.10942119D+01, 1.12643514D+01, YCl + 8 1.14426997D+01, 1.15806230D+01, 1.17354731D+01, 1.18511775D+01, YCl + 9 1.20388972D+01, 1.21281916D+01, 1.22382331D+01, 1.23923320D+01, YCl + A 1.25601973D+01, 1.28109530D+01, 1.31039767D+01, 1.34870319D+01, YCl + B 1.38439859D+01, 1.42320939D+01, 1.45921494D+01, 1.51737082D+01, YCl + C 1.55062813D+01, 1.58086586D+01, 1.61232952D+01, 1.63824538D+01, YCl + D 1.66901860D+01, 1.69935062D+01, 1.71995299D+01, 1.72802337D+01, YCl + E 1.73311630D+01, 6*0.0D+00/ YCl + DATA TK_AgCl/ 070820 + 1 1.000000000000, 1.003125059169, 1.007750193792, 1.019774971062, AgCl + 2 1.050500092773, 1.129650111809, 1.223224847448, 1.329474920784, AgCl + 3 1.404250180713, 1.480825038488, 1.552574785270, 1.628975093379, AgCl + 4 1.777725154515, 1.928049788351, 2.075674961120, 2.220800116912, AgCl + 5 2.485299734355, 2.644700403410, 2.796324848952, 2.942150038901, AgCl + 6 3.310250370767, 3.493275187437, 3.625274935510, 3.738425021967, AgCl + 7 3.815399669325, 3.900174656447, 3.974575295129, 4.068224988982, AgCl + 8 4.132174760220, 4.182224931163, 4.229399629703, 4.278624971102, AgCl + 9 4.330099946700, 4.366425075427, 4.402675134470, 4.448700018138, AgCl + A 4.499925022615, 4.569374791365, 4.641025165138, 4.717049798348, AgCl + B 4.792699582230, 4.968224894822, 5.099500265135, 5.233124961730, AgCl + C 5.358649873026, 5.487950117935, 5.688449843104, 5.843049838912, AgCl + D 5.940549697291, 6.000000000000, 9*0.0D+00/ AgCl + DATA K_AgCl/ 070820 + 1 5.35767651D-05, 5.63897086D-02, 1.39082187D-01, 3.50345291D-01, AgCl + 2 8.66525894D-01, 2.05360026D+00, 3.22981091D+00, 4.32415066D+00, AgCl + 3 4.96984768D+00, 5.54373668D+00, 6.01388462D+00, 6.45401470D+00, AgCl + 4 7.16784881D+00, 7.74365985D+00, 8.20419944D+00, 8.57744797D+00, AgCl + 5 9.10001576D+00, 9.34298067D+00, 9.54046314D+00, 9.70677486D+00, AgCl + 6 1.00416161D+01, 1.01667347D+01, 1.02389578D+01, 1.02869934D+01, AgCl + 7 1.03131572D+01, 1.03415659D+01, 1.03785067D+01, 1.04761784D+01, AgCl + 8 1.06005004D+01, 1.07373175D+01, 1.08982581D+01, 1.11001550D+01, AgCl + 9 1.13513450D+01, 1.15535608D+01, 1.17730593D+01, 1.20689925D+01, AgCl + A 1.24069333D+01, 1.28557010D+01, 1.32888343D+01, 1.37070516D+01, AgCl + B 1.40809554D+01, 1.48073549D+01, 1.52484435D+01, 1.56316527D+01, AgCl + C 1.59465697D+01, 1.62371788D+01, 1.66401715D+01, 1.69238665D+01, AgCl + D 1.70943686D+01, 1.71958433D+01, 9*0.0D+00/ AgCl + DATA TK_CdCl/ 070820 + 1 1.000000000000, 1.003100058526, 1.007600192483, 1.019324964131, CdCl + 2 1.049375162237, 1.126725038121, 1.218000127785, 1.321925200696, CdCl + 3 1.394824967241, 1.469849805436, 1.614599853876, 1.758400197582, CdCl + 4 1.904775214940, 2.039475057662, 2.176149992605, 2.355049544646, CdCl + 5 2.625074986995, 2.776499933167, 2.922474664455, 3.297874739679, CdCl + 6 3.455049942903, 3.594275114371, 3.736875044007, 3.823750007403, CdCl + 7 3.911525179483, 3.990974987387, 4.063649811150, 4.107725024357, CdCl + 8 4.151349904367, 4.232124999453, 4.315449671338, 4.354324670430, CdCl + 9 4.390950193876, 4.444349792498, 4.490399850189, 4.556325075359, CdCl + A 4.624200122412, 4.698375078634, 4.771025273620, 4.954300051168, CdCl + B 5.086824722987, 5.218699996268, 5.344675200463, 5.473550069660, CdCl + C 5.677749817985, 5.837299653638, 5.938324858136, 6.000000000000, CdCl + D 11*0.0D+00/ CdCl + DATA K_CdCl/ 070820 + 1 -3.58863599D-05, 5.16239118D-02, 1.26014102D-01, 3.16582059D-01, CdCl + 2 7.84254768D-01, 1.86261448D+00, 2.93521609D+00, 3.94250874D+00, CdCl + 3 4.53849364D+00, 5.07345657D+00, 5.92553521D+00, 6.59359214D+00, CdCl + 4 7.14188778D+00, 7.55877866D+00, 7.91363643D+00, 8.29295588D+00, CdCl + 5 8.72859040D+00, 8.92478143D+00, 9.09167359D+00, 9.44126341D+00, CdCl + 6 9.55846673D+00, 9.64962042D+00, 9.73100743D+00, 9.77646542D+00, CdCl + 7 9.82552876D+00, 9.88595068D+00, 9.97743573D+00, 1.00628060D+01, CdCl + 8 1.01764752D+01, 1.04683278D+01, 1.08753811D+01, 1.11010510D+01, CdCl + 9 1.13316844D+01, 1.16887173D+01, 1.20033187D+01, 1.24431015D+01, CdCl + A 1.28665838D+01, 1.32875835D+01, 1.36579847D+01, 1.44352039D+01, CdCl + B 1.48884697D+01, 1.52741829D+01, 1.55971254D+01, 1.58930585D+01, CdCl + C 1.63112115D+01, 1.66080119D+01, 1.67864663D+01, 1.68925969D+01, CdCl + D 11*0.0D+00/ CdCl + DATA TK_InCl/ 070820 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020299979842, InCl + 2 1.051849867590, 1.133100185287, 1.230050016983, 1.339600151795, InCl + 3 1.418050021647, 1.498049946363, 1.573974980463, 1.652500137037, InCl + 4 1.800975020724, 1.950574813628, 2.076400110866, 2.194649769702, InCl + 5 2.539050122511, 2.860774807796, 2.979924553952, 3.099250222313, InCl + 6 3.307874956715, 3.421449847536, 3.564149711169, 3.668649788303, InCl + 7 3.786175099116, 3.835524958138, 3.885325183258, 3.998975172141, InCl + 8 4.039175106907, 4.082325417181, 4.136699945258, 4.195524814990, InCl + 9 4.282600263926, 4.314149716261, 4.349075180358, 4.394850429110, InCl + A 4.461949720498, 4.518675179855, 4.592599766794, 4.667974643234, InCl + B 4.736474968766, 4.802049848224, 4.988025097129, 5.089099960164, InCl + C 5.191274856287, 5.424975188929, 5.596724984690, 5.791624691145, InCl + D 5.917224581953, 5.967724788675, 6.000000000000, 8*0.0D+00/ InCl + DATA K_InCl/ 070820 + 1 -1.14793474D-04, 5.72592654D-02, 1.41706593D-01, 3.57353447D-01, InCl + 2 8.83534361D-01, 2.08975926D+00, 3.28971208D+00, 4.39402277D+00, InCl + 3 5.05312067D+00, 5.63319544D+00, 6.11191458D+00, 6.54556840D+00, InCl + 4 7.22946440D+00, 7.78140044D+00, 8.16478293D+00, 8.47033092D+00, InCl + 5 9.12956793D+00, 9.56084874D+00, 9.70763927D+00, 9.85698903D+00, InCl + 6 1.01178083D+01, 1.02499203D+01, 1.03960293D+01, 1.04844649D+01, InCl + 7 1.05604499D+01, 1.05847172D+01, 1.06063354D+01, 1.06673179D+01, InCl + 8 1.07031940D+01, 1.07550795D+01, 1.08418195D+01, 1.09625224D+01, InCl + 9 1.12016248D+01, 1.13121469D+01, 1.14523159D+01, 1.16634329D+01, InCl + A 1.20132835D+01, 1.23234953D+01, 1.27188771D+01, 1.30946577D+01, InCl + B 1.34074492D+01, 1.36818821D+01, 1.43479826D+01, 1.46553821D+01, InCl + C 1.49365911D+01, 1.54951256D+01, 1.58504523D+01, 1.62154623D+01, InCl + D 1.64356354D+01, 1.65216811D+01, 1.65760447D+01, 8*0.0D+00/ InCl + DATA TK_SnCl/ 070820 + 1 1.000000000000, 1.003100058526, 1.007650192919, 1.019499966826, SnCl + 2 1.049850172829, 1.127950063693, 1.220274802898, 1.325499835024, SnCl + 3 1.396525007209, 1.468849973558, 1.609050109154, 1.755450120426, SnCl + 4 1.901650114972, 2.011899904634, 2.117700257421, 2.361675003933, SnCl + 5 2.559400288528, 2.734974641734, 2.889475238832, 2.976050207328, SnCl + 6 3.053700028135, 3.246975314032, 3.338099753294, 3.427574793970, SnCl + 7 3.566374862975, 3.713774907507, 3.820349759716, 3.889550256563, SnCl + 8 3.958925230225, 4.022700024195, 4.108274935620, 4.250799875402, SnCl + 9 4.293999850423, 4.340325084725, 4.394275306149, 4.449924813641, SnCl + A 4.502674623446, 4.575149826570, 4.652150092807, 4.725600286261, SnCl + B 4.797274692449, 4.979749578265, 5.093699984579, 5.214725083041, SnCl + C 5.336949722433, 5.470875106370, 5.620775058033, 5.796299851048, SnCl + D 5.919274927124, 5.968549962209, 6.000000000000, 8*0.0D+00/ SnCl + DATA K_SnCl/ 070820 + 1 -1.13947899D-05, 4.92629263D-02, 1.21005486D-01, 3.04690911D-01, SnCl + 2 7.55072825D-01, 1.79280332D+00, 2.82613989D+00, 3.79684668D+00, SnCl + 3 4.35069715D+00, 4.84540043D+00, 5.64374347D+00, 6.30492582D+00, SnCl + 4 6.83838801D+00, 7.17765916D+00, 7.46207225D+00, 7.99192453D+00, SnCl + 5 8.32154063D+00, 8.57323727D+00, 8.79249924D+00, 8.92143301D+00, SnCl + 6 9.04099491D+00, 9.34097075D+00, 9.47516790D+00, 9.59883811D+00, SnCl + 7 9.77287636D+00, 9.93161380D+00, 1.00270323D+01, 1.00810290D+01, SnCl + 8 1.01334922D+01, 1.01886479D+01, 1.02954043D+01, 1.06376182D+01, SnCl + 9 1.07978306D+01, 1.10049624D+01, 1.12900602D+01, 1.16190486D+01, SnCl + A 1.19436323D+01, 1.23810862D+01, 1.28136131D+01, 1.31878352D+01, SnCl + B 1.35174219D+01, 1.42212027D+01, 1.45832021D+01, 1.49196996D+01, SnCl + C 1.52212477D+01, 1.55185559D+01, 1.58212405D+01, 1.61472404D+01, SnCl + D 1.63627310D+01, 1.64468077D+01, 1.64998916D+01, 8*0.0D+00/ SnCl + DATA TK_SbCl/ 070820 + 1 1.000000000000, 1.003200061096, 1.007950195538, 1.020274979399, SbCl + 2 1.051799875930, 1.133000182692, 1.229149990737, 1.337875098244, SbCl + 3 1.413499921626, 1.490849796938, 1.563025021012, 1.640899887361, SbCl + 4 1.795800089035, 1.952499848875, 2.091424912386, 2.225150367112, SbCl + 5 2.541149768500, 2.939349693138, 3.229774570803, 3.359674694259, SbCl + 6 3.580049936348, 3.707150369177, 3.854874574287, 3.915174933963, SbCl + 7 3.977499971778, 4.040724842651, 4.102324994789, 4.177499779257, SbCl + 8 4.249300138636, 4.284399948632, 4.320199748312, 4.359949660750, SbCl + 9 4.398574848995, 4.446024903058, 4.500499925562, 4.571324967934, SbCl + A 4.643425111559, 4.719525156382, 4.795300035277, 4.987825129566, SbCl + B 5.099025165503, 5.218674990855, 5.339400020114, 5.472924930787, SbCl + C 5.621975312783, 5.797249690289, 5.919700020775, 5.968724999019, SbCl + D 6.000000000000, 10*0.0D+00/ SbCl + DATA K_SbCl/ 070820 + 1 2.04161704D-05, 5.62582647D-02, 1.39034535D-01, 3.49998883D-01, SbCl + 2 8.65462871D-01, 2.04770838D+00, 3.21630592D+00, 4.29487372D+00, SbCl + 3 4.92261921D+00, 5.47976392D+00, 5.93448286D+00, 6.36586140D+00, SbCl + 4 7.07864061D+00, 7.65228766D+00, 8.07008935D+00, 8.40838598D+00, SbCl + 5 9.00317949D+00, 9.44478611D+00, 9.65636391D+00, 9.74012413D+00, SbCl + 6 9.89417536D+00, 1.00036115D+01, 1.01500515D+01, 1.02129217D+01, SbCl + 7 1.02790312D+01, 1.03491307D+01, 1.04257612D+01, 1.05454385D+01, SbCl + 8 1.07112136D+01, 1.08198365D+01, 1.09535793D+01, 1.11304012D+01, SbCl + 9 1.13280226D+01, 1.15958842D+01, 1.19193657D+01, 1.23364854D+01, SbCl + A 1.27356368D+01, 1.31197217D+01, 1.34638564D+01, 1.41915353D+01, SbCl + B 1.45369639D+01, 1.48638958D+01, 1.51577524D+01, 1.54511132D+01, SbCl + C 1.57497449D+01, 1.60734840D+01, 1.62872020D+01, 1.63705828D+01, SbCl + D 1.64232179D+01, 10*0.0D+00/ SbCl + DATA TK_ICl/ 070820 + 1 1.000000000000, 1.003150059811, 1.007850194665, 1.019999974527, ICl + 2 1.051099992691, 1.131175144274, 1.225749913312, 1.333325006259, ICl + 3 1.411274877099, 1.491424806760, 1.567050092307, 1.646000000650, ICl + 4 1.797325130723, 1.953349872582, 2.051149999688, 2.141650069651, ICl + 5 2.388750074033, 2.599450259188, 2.795924913224, 2.966024986247, ICl + 6 3.188874758545, 3.319749738053, 3.380625006312, 3.440124612775, ICl + 7 3.537800319520, 3.622950352636, 3.713999956048, 3.803625003471, ICl + 8 3.872225353262, 3.958325332638, 4.027375126765, 4.098550077191, ICl + 9 4.172999762803, 4.213449830833, 4.255999965054, 4.298149787541, ICl + A 4.339274986769, 4.382074774283, 4.427524775989, 4.487150126039, ICl + B 4.523499861987, 4.560200379462, 4.636350001626, 4.716099967616, ICl + C 4.795325030937, 4.987825129566, 5.106499858516, 5.233974823686, ICl + D 5.354899550148, 5.478974707617, 5.684300274935, 5.846749983747, ICl + E 5.941649929540, 6.000000000000, 5*0.0D+00/ ICl + DATA K_ICl/ 070820 + 1 -5.19420848D-05, 5.88544657D-02, 1.46012865D-01, 3.67350554D-01, ICl + 2 9.08748302D-01, 2.15102194D+00, 3.37743432D+00, 4.51684813D+00, ICl + 3 5.20548028D+00, 5.81575732D+00, 6.31560414D+00, 6.77169398D+00, ICl + 4 7.49691842D+00, 8.09080530D+00, 8.40339827D+00, 8.65939608D+00, ICl + 5 9.22501809D+00, 9.58816491D+00, 9.86049635D+00, 1.00595156D+01, ICl + 6 1.02780831D+01, 1.03864806D+01, 1.04313237D+01, 1.04698997D+01, ICl + 7 1.05132670D+01, 1.05179816D+01, 1.04824195D+01, 1.04192959D+01, ICl + 8 1.03663834D+01, 1.03089990D+01, 1.02786148D+01, 1.02732015D+01, ICl + 9 1.03219489D+01, 1.03882208D+01, 1.05001630D+01, 1.06601840D+01, ICl + A 1.08641802D+01, 1.11206060D+01, 1.14286209D+01, 1.18597535D+01, ICl + B 1.21243920D+01, 1.23862680D+01, 1.28996019D+01, 1.33841161D+01, ICl + C 1.38109541D+01, 1.46543933D+01, 1.50680868D+01, 1.54476325D+01, ICl + D 1.57613191D+01, 1.60485074D+01, 1.64699971D+01, 1.67714995D+01, ICl + E 1.69386974D+01, 1.70389707D+01, 5*0.0D+00/ ICl + DATA TK_CsCl/ 070820 + 1 1.000000000000, 1.003050057242, 1.007500191610, 1.019074960281, CsCl + 2 1.048725147743, 1.125025009964, 1.215225142466, 1.318275128641, CsCl + 3 1.389849852226, 1.463100113021, 1.605150025768, 1.747149942911, CsCl + 4 1.889324844972, 2.041374736992, 2.198200098162, 2.380025122373, CsCl + 5 2.538875152934, 2.674150002489, 2.808200037118, 2.945724857065, CsCl + 6 3.085899899742, 3.275774787506, 3.358199967306, 3.438874775090, CsCl + 7 3.521600194089, 3.596150072998, 3.651599972307, 3.707775396283, CsCl + 8 3.766625061412, 3.807849955364, 3.845000270340, 3.947200144203, CsCl + 9 4.003749835745, 4.058950183322, 4.122475401342, 4.182949982608, CsCl + A 4.274049786736, 4.308375064746, 4.347724903298, 4.382349728179, CsCl + B 4.414000133665, 4.496825277815, 4.555500218937, 4.615274832433, CsCl + C 4.688824789647, 4.763825084480, 4.911800230196, 5.020250427918, CsCl + D 5.135875087396, 5.270200415168, 5.400399702939, 5.619574963439, CsCl + E 5.790724837096, 5.922074731137, 5.969450151519, 6.000000000000, CsCl + F 3*0.0D+00/ CsCl + DATA K_CsCl/ 070820 + 1 6.73942700D-05, 5.36497439D-02, 1.31207089D-01, 3.29574387D-01, CsCl + 2 8.16296518D-01, 1.93920762D+00, 3.05922830D+00, 4.11488396D+00, CsCl + 3 4.73349325D+00, 5.28624033D+00, 6.17158565D+00, 6.86767801D+00, CsCl + 4 7.42411260D+00, 7.89951807D+00, 8.28754817D+00, 8.63712311D+00, CsCl + 5 8.87841067D+00, 9.05178026D+00, 9.20324177D+00, 9.34211090D+00, CsCl + 6 9.46807362D+00, 9.61359383D+00, 9.66763813D+00, 9.71594058D+00, CsCl + 7 9.76360792D+00, 9.81151400D+00, 9.85822347D+00, 9.92605986D+00, CsCl + 8 1.00324217D+01, 1.01332343D+01, 1.02420182D+01, 1.05993017D+01, CsCl + 9 1.08103648D+01, 1.10137121D+01, 1.12405135D+01, 1.14518913D+01, CsCl + A 1.17881235D+01, 1.19321323D+01, 1.21153753D+01, 1.22934082D+01, CsCl + B 1.24680480D+01, 1.29543106D+01, 1.32996973D+01, 1.36364049D+01, CsCl + C 1.40212781D+01, 1.43781212D+01, 1.49851815D+01, 1.53613685D+01, CsCl + D 1.57119627D+01, 1.60682722D+01, 1.63740339D+01, 1.68274230D+01, CsCl + E 1.71455929D+01, 1.73756730D+01, 1.74563875D+01, 1.75078953D+01, CsCl + F 3*0.0D+00/ CsCl + DATA TK_BaCl/ 070820 + 1 1.000000000000, 1.003100058526, 1.007625192701, 1.019449966056, BaCl + 2 1.049675168927, 1.127525051664, 1.219274918876, 1.323850004065, BaCl + 3 1.397175023008, 1.471924831556, 1.616024811579, 1.756100137476, BaCl + 4 1.900775097399, 2.033950026382, 2.158650091521, 2.575774986837, BaCl + 5 2.782825213054, 2.995024900646, 3.108399931346, 3.231124771455, BaCl + 6 3.324649855138, 3.398274898545, 3.467574731066, 3.554525211677, BaCl + 7 3.654624796418, 3.734524739187, 3.842824794603, 3.917474564624, BaCl + 8 4.067425085895, 4.128249747680, 4.187899942135, 4.230974742943, BaCl + 9 4.274149769661, 4.322625190469, 4.362450172092, 4.401149865812, BaCl + A 4.451350092669, 4.508374889044, 4.572050121903, 4.632374704417, BaCl + B 4.704125073202, 4.777925071839, 4.929825284194, 5.037550380610, BaCl + C 5.149324722803, 5.280824902893, 5.403275019409, 5.620750052726, BaCl + D 5.789400054016, 5.921699795428, 5.969300119967, 6.000000000000, BaCl + E 7*0.0D+00/ BaCl + DATA K_BaCl/ 070820 + 1 -1.40599545D-05, 5.01973417D-02, 1.22903323D-01, 3.09692438D-01, BaCl + 2 7.66791883D-01, 1.82110860D+00, 2.86815298D+00, 3.85232127D+00, BaCl + 3 4.43437931D+00, 4.95233667D+00, 5.77860174D+00, 6.41584211D+00, BaCl + 4 6.94857511D+00, 7.35283821D+00, 7.67061539D+00, 8.42071067D+00, BaCl + 5 8.68098436D+00, 8.90605604D+00, 9.01236869D+00, 9.11936164D+00, BaCl + 6 9.20157367D+00, 9.27502113D+00, 9.35925684D+00, 9.49347474D+00, BaCl + 7 9.68389613D+00, 9.85244234D+00, 1.00978959D+01, 1.02841542D+01, BaCl + 8 1.06981876D+01, 1.08707795D+01, 1.10414139D+01, 1.11700605D+01, BaCl + 9 1.13104321D+01, 1.14908549D+01, 1.16619471D+01, 1.18474899D+01, BaCl + A 1.21087367D+01, 1.24172491D+01, 1.27565487D+01, 1.30612491D+01, BaCl + B 1.33964562D+01, 1.37098499D+01, 1.42661824D+01, 1.46017586D+01, BaCl + C 1.49101858D+01, 1.52330109D+01, 1.55040571D+01, 1.59360505D+01, BaCl + D 1.62414392D+01, 1.64689052D+01, 1.65487654D+01, 1.65997997D+01, BaCl + E 7*0.0D+00/ BaCl + DATA TK_YbCl/ 070820 + 1 1.000000000000, 1.003050057242, 1.007500191610, 1.019124961051, YbCl + 2 1.048850150530, 1.125325014933, 1.215950163895, 1.319225147350, YbCl + 3 1.390999884834, 1.463750125418, 1.605100025068, 1.746749933784, YbCl + 4 1.894374964651, 2.012599823488, 2.127774615624, 2.318999868541, YbCl + 5 2.524224749789, 2.656174974963, 2.791699682514, 2.952450340759, YbCl + 6 3.113525022866, 3.349550295092, 3.471225046812, 3.556899990100, YbCl + 7 3.640950175427, 3.698475077170, 3.760900070646, 3.818199984647, YbCl + 8 3.855874737854, 3.891475106856, 3.989824807030, 4.035725010541, YbCl + 9 4.081925334420, 4.139125154788, 4.194399798892, 4.272525047134, YbCl + A 4.305100286489, 4.339975130018, 4.377049658355, 4.410524965163, YbCl + B 4.453675145371, 4.502299620895, 4.559200238210, 4.615699922674, YbCl + C 4.688699810661, 4.762699840985, 4.914200095250, 5.024049777849, YbCl + D 5.137324826301, 5.274699680411, 5.398124931039, 5.584075190847, YbCl + E 5.782625238953, 5.912475373062, 5.965875008257, 6.000000000000, YbCl + F 3*0.0D+00/ YbCl + DATA K_YbCl/ 070820 + 1 2.73581213D-05, 4.96284541D-02, 1.21427467D-01, 3.05874125D-01, YbCl + 2 7.57727975D-01, 1.80065486D+00, 2.84452841D+00, 3.82754810D+00, YbCl + 3 4.40511461D+00, 4.91753523D+00, 5.74393394D+00, 6.40068204D+00, YbCl + 4 6.95243142D+00, 7.31989294D+00, 7.62612771D+00, 8.04109950D+00, YbCl + 5 8.38532795D+00, 8.56769371D+00, 8.73307298D+00, 8.90705964D+00, YbCl + 6 9.06063029D+00, 9.25110098D+00, 9.33385352D+00, 9.38695836D+00, YbCl + 7 9.44047401D+00, 9.48605347D+00, 9.55718962D+00, 9.65594813D+00, YbCl + 8 9.74272902D+00, 9.84057148D+00, 1.01687574D+01, 1.03358259D+01, YbCl + 9 1.05046452D+01, 1.07106595D+01, 1.09078898D+01, 1.12011378D+01, YbCl + A 1.13372124D+01, 1.14966315D+01, 1.16828607D+01, 1.18641829D+01, YbCl + B 1.21104675D+01, 1.23945528D+01, 1.27220785D+01, 1.30322890D+01, YbCl + C 1.34039514D+01, 1.37457913D+01, 1.43469985D+01, 1.47147930D+01, YbCl + D 1.50477076D+01, 1.54027876D+01, 1.56873343D+01, 1.60718635D+01, YbCl + E 1.64423451D+01, 1.66695547D+01, 1.67604273D+01, 1.68178383D+01, YbCl + F 3*0.0D+00/ YbCl + DATA TK_AuCl/ 070820 + 1 1.000000000000, 1.003175060453, 1.007900195102, 1.020174977627, AuCl + 2 1.051549917630, 1.132275165392, 1.227974956396, 1.336375070146, AuCl + 3 1.411599883900, 1.488400050055, 1.636674960915, 1.788674933339, AuCl + 4 1.941375087568, 2.058575125634, 2.174525077374, 2.349525284211, AuCl + 5 2.539600026895, 2.671499823577, 2.809750362625, 3.085424982166, AuCl + 6 3.188349849403, 3.296749786015, 3.447775171726, 3.574374907410, AuCl + 7 3.698750028578, 3.816449885257, 3.892799997093, 3.979074707510, AuCl + 8 4.054300154540, 4.129775079404, 4.202925272312, 4.263149941839, AuCl + 9 4.306999966346, 4.352399995506, 4.401074849172, 4.454774962205, AuCl + A 4.521050282146, 4.564724636179, 4.606524874311, 4.690549709204, AuCl + B 4.765750214123, 4.833050384545, 5.003549803226, 5.114099922513, AuCl + C 5.232099980387, 5.354349641725, 5.476150196070, 5.633824976209, AuCl + D 5.806125120489, 5.922824726743, 5.969975261950, 6.000000000000, AuCl + E 7*0.0D+00/ AuCl + DATA K_AuCl/ 070820 + 1 -3.11331405D-05, 5.60813730D-02, 1.38889410D-01, 3.50205155D-01, AuCl + 2 8.66258768D-01, 2.04921736D+00, 3.22081658D+00, 4.30456865D+00, AuCl + 3 4.93413884D+00, 5.49221050D+00, 6.37681840D+00, 7.08530397D+00, AuCl + 4 7.65352079D+00, 8.01730953D+00, 8.32793955D+00, 8.71947121D+00, AuCl + 5 9.05992682D+00, 9.25743440D+00, 9.43946489D+00, 9.74415188D+00, AuCl + 6 9.84118418D+00, 9.93575413D+00, 1.00617997D+01, 1.01728784D+01, AuCl + 7 1.02921836D+01, 1.04079239D+01, 1.04795733D+01, 1.05574257D+01, AuCl + 8 1.06292075D+01, 1.07179986D+01, 1.08391782D+01, 1.09839745D+01, AuCl + 9 1.11260639D+01, 1.13114472D+01, 1.15513672D+01, 1.18516918D+01, AuCl + A 1.22438687D+01, 1.25009700D+01, 1.27398945D+01, 1.31897600D+01, AuCl + B 1.35541771D+01, 1.38505565D+01, 1.44927821D+01, 1.48419925D+01, AuCl + C 1.51705355D+01, 1.54735682D+01, 1.57465803D+01, 1.60682414D+01, AuCl + D 1.63905256D+01, 1.65965013D+01, 1.66775536D+01, 1.67286069D+01, AuCl + E 7*0.0D+00/ AuCl + DATA TK_HgCl/ 070820 + 1 1.000000000000, 1.003050057242, 1.007475190767, 1.019049959896, HgCl + 2 1.048650146070, 1.124875006903, 1.214350129256, 1.317025104705, HgCl + 3 1.389599846646, 1.464050131140, 1.608975106709, 1.751050020869, HgCl + 4 1.894074958012, 2.037875326640, 2.180300256222, 2.471625003108, HgCl + 5 2.632049779059, 2.801149999423, 2.994874916148, 3.184125239025, HgCl + 6 3.326325097358, 3.438524834095, 3.544274912302, 3.778799947156, HgCl + 7 3.870149923993, 3.958700268630, 4.032900215547, 4.102724927099, HgCl + 8 4.146325230530, 4.189999584387, 4.231449848893, 4.295799931007, HgCl + 9 4.338324792360, 4.378724848863, 4.462674665179, 4.533175162015, HgCl + A 4.606199801637, 4.682374904746, 4.757349727292, 4.952325297123, HgCl + B 5.082975384926, 5.219225109936, 5.346125085097, 5.475750264166, HgCl + C 5.680600210104, 5.838549837455, 5.938824775459, 6.000000000000, HgCl + D 11*0.0D+00/ HgCl + DATA K_HgCl/ 070820 + 1 6.04350032D-06, 4.97149610D-02, 1.21267520D-01, 3.05338207D-01, HgCl + 2 7.56391102D-01, 1.79881049D+00, 2.83366606D+00, 3.81654195D+00, HgCl + 3 4.40367423D+00, 4.92960466D+00, 5.77552556D+00, 6.43110993D+00, HgCl + 4 6.96477292D+00, 7.40492853D+00, 7.76475938D+00, 8.31862376D+00, HgCl + 5 8.54915061D+00, 8.75625197D+00, 8.96051227D+00, 9.13071043D+00, HgCl + 6 9.23995924D+00, 9.31422774D+00, 9.37437009D+00, 9.48518564D+00, HgCl + 7 9.52746505D+00, 9.57294167D+00, 9.62341304D+00, 9.70536254D+00, HgCl + 8 9.79299996D+00, 9.92251537D+00, 1.00882684D+01, 1.04216369D+01, HgCl + 9 1.06845635D+01, 1.09589429D+01, 1.15711737D+01, 1.20840791D+01, HgCl + A 1.25805545D+01, 1.30485049D+01, 1.34591694D+01, 1.43314794D+01, HgCl + B 1.47950431D+01, 1.52051898D+01, 1.55372405D+01, 1.58395467D+01, HgCl + C 1.62635775D+01, 1.65596205D+01, 1.67378340D+01, 1.68436642D+01, HgCl + D 11*0.0D+00/ HgCl + DATA TK_TlCl/ 070820 + 1 1.000000000000, 1.003125059169, 1.007725193574, 1.019699969907, TlCl + 2 1.050325121963, 1.129150097657, 1.222274823357, 1.328274888481, TlCl + 3 1.402525144862, 1.478649979448, 1.550050173658, 1.625200011948, TlCl + 4 1.769224955739, 1.919000047214, 2.060650313970, 2.204000093213, TlCl + 5 2.440349657970, 2.603199839973, 2.728899732945, 2.847324862976, TlCl + 6 3.056450055712, 3.241500090262, 3.472999943461, 3.593374924933, TlCl + 7 3.697350216742, 3.769800421945, 3.845775139575, 3.915599865716, TlCl + 8 4.009100043067, 4.047949745228, 4.085299996185, 4.135650126525, TlCl + 9 4.187200060209, 4.238824982058, 4.301274991375, 4.345800138982, TlCl + A 4.389600269175, 4.457000359729, 4.515800210038, 4.570724840512, TlCl + B 4.627749646439, 4.704724974092, 4.782425238239, 4.967949839382, TlCl + C 5.172599691865, 5.298674905132, 5.423674911224, 5.636100044264, TlCl + D 5.801524934001, 5.925825048768, 5.970925108565, 6.000000000000, TlCl + E 7*0.0D+00/ TlCl + DATA K_TlCl/ 070820 + 1 -3.86779477D-05, 5.59546573D-02, 1.37702208D-01, 3.46831682D-01, TlCl + 2 8.58356224D-01, 2.03430357D+00, 3.19970739D+00, 4.28756627D+00, TlCl + 3 4.92697905D+00, 5.49649850D+00, 5.96389736D+00, 6.39697881D+00, TlCl + 4 7.09125911D+00, 7.66808130D+00, 8.11075176D+00, 8.47767117D+00, TlCl + 5 8.94364983D+00, 9.19157265D+00, 9.35556650D+00, 9.49389702D+00, TlCl + 6 9.70705330D+00, 9.86717374D+00, 1.00463614D+01, 1.01400433D+01, TlCl + 7 1.02213746D+01, 1.02767290D+01, 1.03349729D+01, 1.03958979D+01, TlCl + 8 1.05152474D+01, 1.05864801D+01, 1.06692855D+01, 1.08024704D+01, TlCl + 9 1.09620207D+01, 1.11448466D+01, 1.14040542D+01, 1.16209299D+01, TlCl + A 1.18611458D+01, 1.22681017D+01, 1.26360032D+01, 1.29726038D+01, TlCl + B 1.33052622D+01, 1.37204895D+01, 1.40991877D+01, 1.48576897D+01, TlCl + C 1.55107944D+01, 1.58452652D+01, 1.61403236D+01, 1.65827568D+01, TlCl + D 1.68924388D+01, 1.71117079D+01, 1.71890930D+01, 1.72384582D+01, TlCl + E 7*0.0D+00/ TlCl + DATA TK_PbCl/ 070820 + 1 1.000000000000, 1.003125059169, 1.007700193356, 1.019624968752, PbCl + 2 1.050125155323, 1.128625082798, 1.221374814150, 1.327099861100, PbCl + 3 1.399825090059, 1.473924873667, 1.618049852210, 1.764724863952, PbCl + 4 1.912774925376, 2.027350129580, 2.135550143604, 2.345900104382, PbCl + 5 2.576250088214, 2.721899960826, 2.857675054506, 3.027950087532, PbCl + 6 3.172174721734, 3.319299810247, 3.420500008308, 3.511599962509, PbCl + 7 3.588774896679, 3.655874911074, 3.737775128123, 3.816699936669, PbCl + 8 3.919975095754, 4.015775214233, 4.092774784066, 4.189524665306, PbCl + 9 4.300650098703, 4.342124805538, 4.385650112444, 4.444999683879, PbCl + A 4.512249851392, 4.569299803943, 4.627449600248, 4.702050248568, PbCl + B 4.776850001438, 4.953650153243, 5.077850278867, 5.210025053034, PbCl + C 5.340425071719, 5.474125197423, 5.681125119891, 5.843900028555, PbCl + D 5.940624713126, 6.000000000000, 9*0.0D+00/ PbCl + DATA K_PbCl/ 070820 + 1 -2.91951417D-05, 4.94915984D-02, 1.21405568D-01, 3.05664722D-01, PbCl + 2 7.56732919D-01, 1.79570509D+00, 2.82899381D+00, 3.79908811D+00, PbCl + 3 4.36212783D+00, 4.86389205D+00, 5.67302424D+00, 6.32463040D+00, PbCl + 4 6.85529369D+00, 7.19914793D+00, 7.47990388D+00, 7.92417766D+00, PbCl + 5 8.29321516D+00, 8.48411676D+00, 8.64194084D+00, 8.81792264D+00, PbCl + 6 8.95052745D+00, 9.07581148D+00, 9.16405229D+00, 9.25267894D+00, PbCl + 7 9.33814661D+00, 9.42019833D+00, 9.52720780D+00, 9.63351178D+00, PbCl + 8 9.77504483D+00, 9.91917481D+00, 1.00616899D+01, 1.03003898D+01, PbCl + 9 1.06943332D+01, 1.08859602D+01, 1.11142634D+01, 1.14582597D+01, PbCl + A 1.18639865D+01, 1.21992003D+01, 1.25209229D+01, 1.28981843D+01, PbCl + B 1.32366380D+01, 1.39022893D+01, 1.42835531D+01, 1.46340957D+01, PbCl + C 1.49393054D+01, 1.52219387D+01, 1.56179394D+01, 1.59055337D+01, PbCl + D 1.60696191D+01, 1.61683963D+01, 9*0.0D+00/ PbCl + DATA TK_AlSe/ 070820 + 1 1.000000000000, 1.003300063665, 1.008325198812, 1.021274997114, AlSe + 2 1.054399803243, 1.139599866343, 1.238375029123, 1.350424925369, AlSe + 3 1.444500166942, 1.538024902299, 1.638824843409, 1.735575150726, AlSe + 4 1.816200097227, 1.897350027780, 2.049750143010, 2.301175002044, AlSe + 5 2.506974776183, 2.688049911472, 2.912850314847, 3.060775303446, AlSe + 6 3.230399616953, 3.513149949118, 3.687350029510, 3.773024936438, AlSe + 7 3.858599896135, 3.943324988585, 4.022100124453, 4.073100130266, AlSe + 8 4.124025149584, 4.256324909032, 4.340125115746, 4.430350249025, AlSe + 9 4.501624735145, 4.575574917064, 4.662275326741, 4.750074989977, AlSe + A 4.928374959910, 5.049650128175, 5.185100393774, 5.318599925729, AlSe + B 5.454475019374, 5.670050063572, 5.837399637468, 5.938099895341, AlSe + C 6.000000000000, 14*0.0D+00/ AlSe + DATA K_AlSe/ 070820 + 1 -1.40846548D-05, 5.55449154D-02, 1.39404816D-01, 3.51496593D-01, AlSe + 2 8.68650009D-01, 2.04712339D+00, 3.18146564D+00, 4.22821383D+00, AlSe + 3 4.95233396D+00, 5.56344671D+00, 6.12866114D+00, 6.60224318D+00, AlSe + 4 6.95712700D+00, 7.28454488D+00, 7.83127695D+00, 8.56423397D+00, AlSe + 5 9.02377992D+00, 9.33943003D+00, 9.64756581D+00, 9.81984559D+00, AlSe + 6 1.00006662D+01, 1.02702226D+01, 1.04177123D+01, 1.04852226D+01, AlSe + 7 1.05527170D+01, 1.06320122D+01, 1.07402878D+01, 1.08410391D+01, AlSe + 8 1.09712213D+01, 1.14461323D+01, 1.18327472D+01, 1.22886711D+01, AlSe + 9 1.26499594D+01, 1.30075643D+01, 1.33939954D+01, 1.37467800D+01, AlSe + A 1.43567053D+01, 1.47061008D+01, 1.50497345D+01, 1.53521014D+01, AlSe + B 1.56324194D+01, 1.60375104D+01, 1.63292820D+01, 1.64982878D+01, AlSe + C 1.66002822D+01, 14*0.0D+00/ AlSe + DATA TK_SiSe/ 070820 + 1 1.000000000000, 1.003250062380, 1.008175197502, 1.020874990028, SiSe + 2 1.053349778886, 1.136200031515, 1.242049797725, 1.363649997730, SiSe + 3 1.443650145088, 1.526550134962, 1.610375146883, 1.695525197316, SiSe + 4 1.818125149739, 1.925550092438, 2.045175054659, 2.146200243897, SiSe + 5 2.445224723334, 2.583125344922, 2.719150099571, 2.869824920612, SiSe + 6 3.024674680264, 3.164999948763, 3.352999881956, 3.481999978680, SiSe + 7 3.603724758046, 3.708200327348, 3.817600084540, 3.897175082922, SiSe + 8 3.938699817618, 3.982250011650, 4.047899734379, 4.136574966838, SiSe + 9 4.197075144527, 4.259950204444, 4.313424838475, 4.371875279851, SiSe + A 4.432349906493, 4.508449904769, 4.587399638640, 4.678700027382, SiSe + B 4.770450369386, 4.965550051773, 5.082100380155, 5.210424979790, SiSe + C 5.336824743139, 5.467574764715, 5.678424966550, 5.840800001636, SiSe + D 5.939524659710, 6.000000000000, 9*0.0D+00/ SiSe + DATA K_SiSe/ 070820 + 1 9.68226827D-05, 5.73734017D-02, 1.43419475D-01, 3.61235686D-01, SiSe + 2 8.92568823D-01, 2.09664291D+00, 3.36818678D+00, 4.54185878D+00, SiSe + 3 5.18645229D+00, 5.77281770D+00, 6.29874656D+00, 6.77766926D+00, SiSe + 4 7.38908332D+00, 7.86399514D+00, 8.33867473D+00, 8.70084319D+00, SiSe + 5 9.58274833D+00, 9.89850026D+00, 1.01603070D+01, 1.04036879D+01, SiSe + 6 1.06176525D+01, 1.07909079D+01, 1.10029835D+01, 1.11401608D+01, SiSe + 7 1.12660679D+01, 1.13699924D+01, 1.14668026D+01, 1.15217449D+01, SiSe + 8 1.15440856D+01, 1.15642524D+01, 1.15970955D+01, 1.16869287D+01, SiSe + 9 1.18112312D+01, 1.20076613D+01, 1.22226331D+01, 1.24929713D+01, SiSe + A 1.27926670D+01, 1.31727162D+01, 1.35493122D+01, 1.39492389D+01, SiSe + B 1.43102475D+01, 1.49587308D+01, 1.52847075D+01, 1.56039685D+01, SiSe + C 1.58870949D+01, 1.61552041D+01, 1.65499914D+01, 1.68324828D+01, SiSe + D 1.69979448D+01, 1.70974827D+01, 9*0.0D+00/ SiSe + DATA TK_GeSe/ 070820 + 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019874972602, GeSe + 2 1.050775046902, 1.130200125555, 1.225349906637, 1.333024998419, GeSe + 3 1.404600187987, 1.477199942995, 1.617724845900, 1.770799994915, GeSe + 4 1.913749942866, 2.250774875390, 2.369649944674, 2.498525229911, GeSe + 5 2.697300194340, 2.941149830304, 3.128649826805, 3.327650339317, GeSe + 6 3.550775068830, 3.659025007658, 3.771725158791, 3.850825230429, GeSe + 7 3.932574891778, 4.007224739825, 4.079500016298, 4.119399971758, GeSe + 8 4.164000128393, 4.208450300978, 4.253624824242, 4.344775224440, GeSe + 9 4.417274592967, 4.497075332077, 4.579599994372, 4.671799780485, GeSe + A 4.765000338797, 4.949399911499, 5.069524773132, 5.203175248972, GeSe + B 5.329200059017, 5.459700102656, 5.673224810390, 5.842274753980, GeSe + C 5.939899597702, 6.000000000000, 13*0.0D+00/ GeSe + DATA K_GeSe/ 070820 + 1 2.39417172D-05, 5.62148968D-02, 1.38478229D-01, 3.48371403D-01, GeSe + 2 8.61892873D-01, 2.03985716D+00, 3.22070798D+00, 4.31287288D+00, GeSe + 3 4.92279530D+00, 5.46349728D+00, 6.33031459D+00, 7.06996316D+00, GeSe + 4 7.62264504D+00, 8.59465856D+00, 8.87438604D+00, 9.16267942D+00, GeSe + 5 9.58864193D+00, 1.00748930D+01, 1.04096826D+01, 1.07212767D+01, GeSe + 6 1.10234250D+01, 1.11557698D+01, 1.12823537D+01, 1.13619979D+01, GeSe + 7 1.14363362D+01, 1.15055911D+01, 1.15971139D+01, 1.16709402D+01, GeSe + 8 1.17817676D+01, 1.19252831D+01, 1.21035790D+01, 1.25398536D+01, GeSe + 9 1.29261398D+01, 1.33539304D+01, 1.37738729D+01, 1.42024712D+01, GeSe + A 1.45902848D+01, 1.52396511D+01, 1.55948079D+01, 1.59422240D+01, GeSe + B 1.62342144D+01, 1.65090594D+01, 1.69161846D+01, 1.72133037D+01, GeSe + C 1.73780105D+01, 1.74774884D+01, 13*0.0D+00/ GeSe + DATA TK_KBr/ 070820 + 1 1.000000000000, 1.003050057242, 1.007450189924, 1.018949958356, KBr + 2 1.048400140496, 1.124199992612, 1.213700122697, 1.316200089640, KBr + 3 1.386200018644, 1.457799983244, 1.597624838045, 1.741549816927, KBr + 4 1.885000236908, 2.014725279993, 2.149649679248, 2.291774656722, KBr + 5 2.432424890981, 2.589425033107, 2.735349713752, 2.926149999942, KBr + 6 3.103949706684, 3.233474900831, 3.373900186531, 3.484949665749, KBr + 7 3.566324852181, 3.650399709400, 3.710974878239, 3.769000245955, KBr + 8 3.818174988809, 3.858324941640, 3.895250420714, 3.986825057342, KBr + 9 4.029249860577, 4.073075134708, 4.120950074701, 4.163575198572, KBr + A 4.252174626765, 4.288475204050, 4.326250070237, 4.369599942939, KBr + B 4.422824722410, 4.471774973273, 4.541074785609, 4.614124925421, KBr + C 4.679425182829, 4.742750257353, 4.888650054543, 4.993450133225, KBr + D 5.099425249404, 5.220150251395, 5.345325217737, 5.559350277538, KBr + E 5.749775028477, 5.902175098042, 5.961874723918, 6.000000000000, KBr + F 3*0.0D+00/ KBr + DATA K_KBr/ 070820 + 1 1.41897278D-05, 5.36674121D-02, 1.30458655D-01, 3.27836915D-01, KBr + 2 8.12137905D-01, 1.93045137D+00, 3.04581636D+00, 4.10083838D+00, KBr + 3 4.70984579D+00, 5.25523258D+00, 6.13744726D+00, 6.85130566D+00, KBr + 4 7.41744836D+00, 7.83253471D+00, 8.18561355D+00, 8.48699275D+00, KBr + 5 8.72823118D+00, 8.94546574D+00, 9.10975362D+00, 9.28438617D+00, KBr + 6 9.41849130D+00, 9.50476933D+00, 9.58958105D+00, 9.64989712D+00, KBr + 7 9.69188802D+00, 9.73993691D+00, 9.78710777D+00, 9.85555464D+00, KBr + 8 9.94267296D+00, 1.00386289D+01, 1.01467128D+01, 1.04751399D+01, KBr + 9 1.06423087D+01, 1.08174239D+01, 1.10090209D+01, 1.11808351D+01, KBr + A 1.15606943D+01, 1.17349177D+01, 1.19317022D+01, 1.21757551D+01, KBr + B 1.24933195D+01, 1.27908673D+01, 1.32022689D+01, 1.36088285D+01, KBr + C 1.39438772D+01, 1.42434804D+01, 1.48509989D+01, 1.52299387D+01, KBr + D 1.55754377D+01, 1.59315164D+01, 1.62656048D+01, 1.67701518D+01, KBr + E 1.71649982D+01, 1.74545177D+01, 1.75629915D+01, 1.76310382D+01, KBr + F 3*0.0D+00/ KBr + DATA TK_SiTe/ 070820 + 1 1.000000000000, 1.003200061096, 1.008025196193, 1.020499983385, SiTe + 2 1.052424771679, 1.133850204757, 1.237900110214, 1.356975079256, SiTe + 3 1.435424945991, 1.511674959826, 1.602374950974, 1.686299956600, SiTe + 4 1.806324875451, 1.911199874025, 2.027850101630, 2.127124622907, SiTe + 5 2.384575133240, 2.540724838295, 2.688024915664, 2.985374733277, SiTe + 6 3.202375328646, 3.336249834484, 3.475950224833, 3.632174756330, SiTe + 7 3.760900070646, 3.847849921456, 3.930225282960, 4.007899782236, SiTe + 8 4.085549953675, 4.124325099004, 4.165024959142, 4.207625438864, SiTe + 9 4.246825298984, 4.328950097644, 4.405474830250, 4.488375048053, SiTe + A 4.569049845872, 4.658325126501, 4.749850027061, 4.934275273539, SiTe + B 5.055225275746, 5.187749968236, 5.315649710809, 5.448150124743, SiTe + C 5.666274737077, 5.837999724230, 5.938224874671, 6.000000000000, SiTe + D 11*0.0D+00/ SiTe + DATA K_SiTe/ 070820 + 1 2.40415347D-05, 5.41815269D-02, 1.35150774D-01, 3.40741385D-01, SiTe + 2 8.43147781D-01, 1.98421111D+00, 3.19438367D+00, 4.31286248D+00, SiTe + 3 4.93077230D+00, 5.46158494D+00, 6.02205454D+00, 6.48574489D+00, SiTe + 4 7.07614674D+00, 7.53557372D+00, 7.99607874D+00, 8.35101164D+00, SiTe + 5 9.12217842D+00, 9.48863586D+00, 9.77171891D+00, 1.01980230D+01, SiTe + 6 1.04281126D+01, 1.05559540D+01, 1.06908126D+01, 1.08514426D+01, SiTe + 7 1.09902507D+01, 1.10828575D+01, 1.11670783D+01, 1.12487917D+01, SiTe + 8 1.13558853D+01, 1.14318224D+01, 1.15355190D+01, 1.16739276D+01, SiTe + 9 1.18276869D+01, 1.22132117D+01, 1.26122578D+01, 1.30454241D+01, SiTe + A 1.34434052D+01, 1.38452011D+01, 1.42137110D+01, 1.48404369D+01, SiTe + B 1.51851659D+01, 1.55184828D+01, 1.58068604D+01, 1.60798948D+01, SiTe + C 1.64894414D+01, 1.67883081D+01, 1.69561958D+01, 1.70578249D+01, SiTe + D 11*0.0D+00/ SiTe + DATA TK_GeTe/ 070820 + 1 1.000000000000, 1.003150059811, 1.007800194229, 1.019899972987, GeTe + 2 1.050825038562, 1.130375128914, 1.225474908723, 1.333100000379, GeTe + 3 1.405100179619, 1.478624978801, 1.622899945125, 1.776925135160, GeTe + 4 1.916774993157, 2.117250236711, 2.274849648945, 2.373525246549, GeTe + 5 2.474800325855, 2.612625179242, 2.729824585961, 2.949074963597, GeTe + 6 3.117000189395, 3.290699853796, 3.403974915097, 3.522075116115, GeTe + 7 3.656199978114, 3.767049990771, 3.847324878045, 3.924125003956, GeTe + 8 3.998175306494, 4.070274770239, 4.110249711926, 4.151374909522, GeTe + 9 4.194924715312, 4.234274780725, 4.317975041285, 4.397575016242, GeTe + A 4.482875025785, 4.565924780383, 4.658025173449, 4.752424604917, GeTe + B 4.942225056980, 5.060450352736, 5.195649841565, 5.323175120815, GeTe + C 5.455450023231, 5.670774942459, 5.841674854721, 5.939624643175, GeTe + D 6.000000000000, 10*0.0D+00/ GeTe + DATA K_GeTe/ 070820 + 1 -1.03150888D-04, 5.58199264D-02, 1.37691385D-01, 3.47013376D-01, GeTe + 2 8.58476575D-01, 2.03250632D+00, 3.20697702D+00, 4.29357698D+00, GeTe + 3 4.90416280D+00, 5.44852691D+00, 6.33004580D+00, 7.06488382D+00, GeTe + 4 7.59926636D+00, 8.20868413D+00, 8.59884617D+00, 8.82002606D+00, GeTe + 5 9.03724222D+00, 9.32334589D+00, 9.55864033D+00, 9.96736023D+00, GeTe + 6 1.02396658D+01, 1.04842617D+01, 1.06304805D+01, 1.07778252D+01, GeTe + 7 1.09416971D+01, 1.10710616D+01, 1.11567010D+01, 1.12304705D+01, GeTe + 8 1.13009141D+01, 1.13915122D+01, 1.14647676D+01, 1.15657500D+01, GeTe + 9 1.17048994D+01, 1.18583918D+01, 1.22527588D+01, 1.26733647D+01, GeTe + A 1.31280034D+01, 1.35479325D+01, 1.39744372D+01, 1.43667432D+01, GeTe + B 1.50339605D+01, 1.53829730D+01, 1.57343837D+01, 1.60296637D+01, GeTe + C 1.63079146D+01, 1.67178655D+01, 1.70177876D+01, 1.71828162D+01, GeTe + D 1.72826290D+01, 10*0.0D+00/ GeTe + DATA TK_KI/ 070820 + 1 1.000000000000, 1.003050057242, 1.007425189082, 1.018924957970, KI + 2 1.048350139381, 1.124099990495, 1.213500120679, 1.315975085532, KI + 3 1.386724930253, 1.459200010592, 1.599199873370, 1.742524839848, KI + 4 1.886250016426, 2.026499942113, 2.178575003997, 2.329025086316, KI + 5 2.490649919634, 2.644025258840, 2.806400067149, 2.954100079178, KI + 6 3.111574991106, 3.316249841133, 3.402600148362, 3.488624986011, KI + 7 3.570624822112, 3.651900038034, 3.712724680983, 3.768825207457, KI + 8 3.817075013788, 3.857750036787, 3.896125267172, 3.970425198257, KI + 9 4.005799970586, 4.042449535315, 4.081900329247, 4.116625110997, KI + A 4.191424879068, 4.223500053362, 4.257174762512, 4.308625116931, KI + B 4.354574628038, 4.400424704961, 4.462549638286, 4.530249785106, KI + C 4.607725053621, 4.687075084087, 4.843574962993, 4.951700166000, KI + D 5.064549656339, 5.189624652925, 5.321450010307, 5.532750220269, KI + E 5.722849910176, 5.893000032011, 5.958125361163, 6.000000000000, KI + F 3*0.0D+00/ KI + DATA K_KI/ 070820 + 1 1.33741914D-05, 5.33825563D-02, 1.29335524D-01, 3.25681616D-01, KI + 2 8.07064002D-01, 1.91900002D+00, 3.02777939D+00, 4.07776531D+00, KI + 3 4.69018024D+00, 5.23867858D+00, 6.11551631D+00, 6.82061748D+00, KI + 4 7.38114533D+00, 7.81821347D+00, 8.19509603D+00, 8.48981012D+00, KI + 5 8.74020166D+00, 8.93017478D+00, 9.09390497D+00, 9.21771171D+00, KI + 6 9.32920698D+00, 9.44797410D+00, 9.49017529D+00, 9.52855688D+00, KI + 7 9.56422525D+00, 9.60543625D+00, 9.64983697D+00, 9.71372071D+00, KI + 8 9.79687430D+00, 9.89221643D+00, 1.00035005D+01, 1.02646948D+01, KI + 9 1.04020945D+01, 1.05488745D+01, 1.07103089D+01, 1.08558218D+01, KI + A 1.11909139D+01, 1.13494589D+01, 1.15280646D+01, 1.18234424D+01, KI + B 1.21028464D+01, 1.23861646D+01, 1.27624343D+01, 1.31492929D+01, KI + C 1.35547097D+01, 1.39286895D+01, 1.45622526D+01, 1.49378721D+01, KI + D 1.52904311D+01, 1.56444857D+01, 1.59836424D+01, 1.64682682D+01, KI + E 1.68558573D+01, 1.71743463D+01, 1.72908030D+01, 1.73643596D+01, KI + F 3*0.0D+00/ KI +C +C Length of idividual temperature grids +C + DATA MTQ/ 46, 29, 26, 34, 37, 31, 37, 29, 30, 30, 33, 35, 31, 32, + * 28, 26, 30, 30, 27, 29, 30, 29, 47, 34, 27, 34, 38, 25, 30, 29, + * 29, 31, 36, 32, 29, 33, 34, 32, 33, 29, 30, 30, 31, 32, 30, 37, + * 28, 31, 30, 31, 30, 29, 31, 31, 37, 32, 31, 32, 29, 29, 39, 29, + * 31, 30, 30, 32, 29, 29, 29, 35, 35, 33, 30, 32, 33, 28, 34, 30, + * 28, 36, 34, 33, 31, 31, 27, 30, 31, 30, 32, 33, 31, 34, 31, 34, + * 33, 28, 31, 35, 29, 34, 31, 35, 29, 28, 29, 35, 29, 29, 27, 27, + * 30, 31, 32, 31, 27, 29, 28, 38, 29, 29, 25, 30, 30, 26, 28, 29, + * 34, 25, 35, 26, 25, 32, 31, 27, 28, 31, 31, 34, 33, 32, 32, 29, + * 32, 30, 33, 29, 25, 25, 27, 28, 26, 27, 31, 35, 28, 31, 28, 33, + * 28, 32, 26, 25, 32, 32, 32, 28, 33, 28, 25, 30, 31, 26, 27, 30, + * 33, 29, 33, 30, 29, 27, 32, 29, 29, 25, 37, 30, 36, 26, 28, 31, + * 31, 28, 27, 24, 31, 29, 28, 25, 29, 25, 29, 32, 34, 26, 31, 22, + * 30, 32, 28, 27, 33, 29, 32, 31, 23, 33, 28, 29, 29, 32, 30, 30, + * 29, 27, 30, 28, 30, 31, 27, 29, 33, 30, 27, 28, 30, 23, 31, 30, + * 29, 29, 26, 28, 31, 30, 32, 27, 31, 29, 36, 31, 32, 24, 28, 30, + * 29, 25, 25, 29, 31, 28, 25, 32, 27, 31, 31, 22, 23, 29, 27, 31, + * 30, 24, 25, 31, 28, 29, 31, 26, 30, 28, 27, 31, 26, 28, 26, 32, + * 28, 25, 27, 30, 27/ + DATA MTK/ 46, 52, 47, 52, 52, 52, 50, 56, 52, 50, 51, 52, 50, 56, + * 54, 50, 46, 52, 50, 49, 57, 50, 42, 59, 46, 51, 55, 53, 50, 49, + * 45, 45, 51, 52, 49, 49, 50, 49, 50, 56, 51, 55, 51, 50, 50, 47, + * 54, 51, 51, 54, 51, 49, 47, 46, 52, 52, 54, 50, 49, 49, 46, 56, + * 52, 55, 49, 52, 48, 49, 49, 50, 48, 55, 54, 49, 48, 48, 51, 49, + * 49, 49, 48, 50, 51, 49, 43, 49, 51, 47, 48, 53, 50, 47, 49, 47, + * 51, 49, 49, 51, 50, 46, 47, 50, 48, 44, 48, 46, 51, 46, 50, 45, + * 44, 45, 49, 54, 47, 43, 48, 53, 49, 51, 47, 48, 49, 50, 48, 48, + * 48, 50, 55, 48, 55, 51, 49, 50, 56, 57, 54, 49, 48, 50, 52, 55, + * 58, 50, 50, 48, 53, 54, 52, 51, 49, 51, 51, 51, 48, 52, 56, 54, + * 51, 51, 51, 54, 52, 53, 49, 51, 54, 46, 48, 54, 48, 46, 53, 51, + * 51, 49, 51, 47, 47, 50, 48, 50, 46, 44, 58, 51, 49, 56, 54, 53, + * 54, 49, 50, 52, 54, 50, 55, 47, 52, 51, 54, 53, 50, 48, 49, 54, + * 55, 51, 52, 52, 52, 55, 46, 53, 55, 54, 48, 53, 53, 54, 52, 53, + * 56, 51, 48, 50, 50, 49, 47, 49, 50, 47, 51, 47, 45, 49, 49, 49, + * 48, 49, 51, 51, 52, 48, 51, 47, 51, 43, 56, 46, 48, 54, 53, 52, + * 51, 51, 56, 53, 51, 52, 47, 50, 50, 55, 50, 50, 48, 56, 57, 54, + * 53, 50, 48, 51, 51, 49, 54, 56, 52, 56, 52, 48, 52, 50, 45, 50, + * 46, 56, 48, 49, 56/ +C + DATA FIRST/.TRUE./ +C +C Compute 2nd derivatives for spline interpolation +C + IF(FIRST) THEN + DO 1 I=1,MSPEC + CALL SPL_INIT(TQ(1,I),Q(1,I),Q2(1,I),U,MTQ(I)) + CALL SPL_INIT(TK(1,I),K(1,I),K2(1,I),U,MTK(I)) + 1 CONTINUE + FIRST=.FALSE. + ENDIF +C +C Fits are made in log10 of temperatures +C + TLOG=LOG10(TEMP) +C +C Find species name +C + DO 4 II=1,MSPEC + ISPEC=II + IF(SPLIST(II).EQ.SPNAME) THEN +C +C The species is in the Barklem's list. +C Find the braketing temperatures for the partition functions. +C + KHI=MTQ(ISPEC) + KLO=1 + 2 CONTINUE + I=(KLO+KHI)/2 + A=TQ(I,ISPEC) + IF(A.GT.TLOG) THEN + KHI=I + ELSE IF(A.LE.TLOG) THEN + KLO=I + END IF + IF(KHI-KLO.GT.1) GO TO 2 +C +C Do the interpolation of the partition functions +C + Q_spln=SPL_INTERP(KLO,KHI,TQ(1,ISPEC),Q(1,ISPEC),Q2(1,ISPEC), + * MTQ(ISPEC),TLOG) +C +C Find the braketing temperatures for the equilibrium constant. +C + KHI=MTK(ISPEC) + KLO=1 + 3 CONTINUE + I=(KLO+KHI)/2 + A=TK(I,ISPEC) + IF(A.GT.TLOG) THEN + KHI=I + ELSE IF(A.LE.TLOG) THEN + KLO=I + END IF + IF(KHI-KLO.GT.1) GO TO 3 +C +C Do the interpolation of the equilibrium constant. +C + K_spln=SPL_INTERP(KLO,KHI,TK(1,ISPEC),K(1,ISPEC),K2(1,ISPEC), + * MTK(ISPEC),TLOG) +C +C The "+1" converts from pascals (N/m^2 as in Barklem tables) to +C dynes/cm^2 as required by the EOS. +C + K_spln=K_spln+1.D0 + D0=Q(NTQ+1,ISPEC) + BARKLEM=.TRUE. + RETURN + ENDIF + 4 CONTINUE +C +C Species was not found +C + BARKLEM=.FALSE. + RETURN +C +C End of computer-generated subroutine KP_Q_SPLN + END + + +C========================================================================= +C========================================================================= +C +C NEGION: Returns partition function and ionization equilibrium for +C a given negative ion and temperature. +C +C Inputs: +C ANUM [integer] atomic number. +C TEMP [real] temperature (in K) +C PARTN [real] partition function of neutral atom +C +C (3/2) Eaffin +C 1 P(A)*P(e) (2*Pi*m*kT) 2*U(A) - ---- +C -- = --------- = kT * ----------- * ------ * e kT +C IT P(A-) h^3 U(A-) +C +C U(A) is passed in as PARTN +C +C (3/2) +C Const = k*(2*Pi*m_e*k/h^2) +C +C History: +C 10-dec-2007: First version written by N. Piskunov including 7 ions. +C Partition functions tabulated by P. Barklem, resampled +C for optimal spline interpolation and converted to Fortran +C DATA statements by J. Valenti +C +C 15-dec-2007: Second version includes the same 7 negative ions tabulated +C vs alog10(T) on adaptive grid similar to molecular species. +C +C 28-may-2025: Subroutine data modified and the subroutine text generated +C by IDL program qk_spl_nodes_f77.pro with errthr=0.000100 +C +C Outputs: +C Q_spln [real*8] partition functions at temperature T, +C interpolated from Paul Barklem's tables; +C IT [real*8] computed according to the formula above. +C +C To obtain partition functions,Q: +C +C D2 = SPL_INIT(TQ_,Q_) +C Q(T) = SPL_INTERP(TQ_,Q_,D2,TLOG) +C +C Note that NEGION returns log10(Q) +C +C Reference: +C Paul Barklem, Remo Collet, 2016, A&A 588, 96. +C + SUBROUTINE NEGION(ANUM,TEMP,PARTN,IT,Q_atom,POTION,BARKLEM) +C + IMPLICIT NONE + INTEGER ANUM + REAL TEMP,POTION + REAL*8 PARTN,IT,Q_atom + LOGICAL BARKLEM +C +C Local variables +C + LOGICAL FIRST + INTEGER MSPEC,NTQ,KLO,KHI,I,II,ISPEC + PARAMETER(MSPEC=7, NTQ=21) + INTEGER MTQ(MSPEC) + REAL*8 TLOG,A,U(21),SPL_INTERP,Const,TkeV,kBoleV + PARAMETER(Const=0.3333984D0,kBoleV=8.6173175D-5) +C + REAL*8 TQ(NTQ,MSPEC),Q(NTQ+1,MSPEC),Q2(NTQ,MSPEC) + REAL*8 TQ_Hm (NTQ ),TQ_Cm (NTQ ),TQ_Om (NTQ ), + * TQ_Fm (NTQ ),TQ_Sim (NTQ ),TQ_Sm (NTQ ),TQ_Clm (NTQ ) + REAL*8 Q_Hm (NTQ+1), Q_Cm (NTQ+1), Q_Om (NTQ+1), + * Q_Fm (NTQ+1), Q_Sim (NTQ+1), Q_Sm (NTQ+1), Q_Clm (NTQ+1) + EQUIVALENCE (TQ(1, 1),TQ_Hm ),(TQ(1, 2),TQ_Cm ) + EQUIVALENCE (TQ(1, 3),TQ_Om ),(TQ(1, 4),TQ_Fm ) + EQUIVALENCE (TQ(1, 5),TQ_Sim ),(TQ(1, 6),TQ_Sm ) + EQUIVALENCE (TQ(1, 7),TQ_Clm ) + EQUIVALENCE ( Q(1, 1), Q_Hm ),( Q(1, 2), Q_Cm ) + EQUIVALENCE ( Q(1, 3), Q_Om ),( Q(1, 4), Q_Fm ) + EQUIVALENCE ( Q(1, 5), Q_Sim ),( Q(1, 6), Q_Sm ) + EQUIVALENCE ( Q(1, 7), Q_Clm ) +C + INTEGER ATLIST(MSPEC) + SAVE ATLIST,TQ,Q,Q2,FIRST,KHI,KLO +C +C H- C- O- F- Si- S- Cl- + DATA ATLIST/ 1, 6, 8, 9, 14, 16, 17/ +C +C Tables of log10(T) and log10(Q) +C + DATA TQ_Hm/ 070820 + 1 1.000000000000, 6.000000000000, 19*0.0D+00/ Hm + DATA Q_Hm/ 070820 + 1 0.00000000D+00, 0.00000000D+00, 7.54199982D-01, 19*0.0D+00/ Hm + DATA TQ_Cm/ 070820 + 1 1.000000000000, 2.416874627062, 2.791149778130, 3.038975141373, Cm + 2 3.158025171665, 3.274274746675, 3.383299874656, 3.486299925701, Cm + 3 3.619824926547, 3.754024902956, 3.964224990789, 4.069674763177, Cm + 4 4.181175106673, 4.400324682775, 4.626649724372, 4.915449889803, Cm + 5 5.245800050579, 5.563824771248, 5.878949886791, 6.000000000000, Cm + 6 1*0.0D+00/ Cm + DATA Q_Cm/ 070820 + 1 6.02059991D-01, 6.02059991D-01, 6.02059991D-01, 6.02062335D-01, Cm + 2 6.02113487D-01, 6.02609063D-01, 6.05012064D-01, 6.12243339D-01, Cm + 3 6.36043717D-01, 6.82067347D-01, 7.86982541D-01, 8.42947033D-01, Cm + 4 8.97901952D-01, 9.85345594D-01, 1.04681198D+00, 1.09370750D+00, Cm + 5 1.12128554D+00, 1.13410960D+00, 1.14029378D+00, 1.14171007D+00, Cm + 6 1.26199996D+00, 1*0.0D+00/ Cm + DATA TQ_Om/ 070820 + 1 1.000000000000, 1.460200032249, 1.645574995030, 1.938100021677, Om + 2 2.132024769019, 2.405074736697, 2.656550056702, 2.974050181765, Om + 3 3.348650106995, 3.936250229165, 4.531475056180, 5.275099654645, Om + 4 6.000000000000, 8*0.0D+00/ Om + DATA Q_Om/ 070820 + 1 6.02059991D-01, 6.02091786D-01, 6.02742673D-01, 6.13415961D-01, Om + 2 6.34000770D-01, 6.75228427D-01, 7.10996329D-01, 7.42418439D-01, Om + 3 7.62247424D-01, 7.73922162D-01, 7.77069282D-01, 7.77955601D-01, Om + 4 7.78114375D-01, 1.46000004D+00, 8*0.0D+00/ Om + DATA TQ_Fm/ 070820 + 1 1.000000000000, 6.000000000000, 19*0.0D+00/ Fm + DATA Q_Fm/ 070820 + 1 0.00000000D+00, 0.00000000D+00, 3.40109992D+00, 19*0.0D+00/ Fm + DATA TQ_Sim/ 070820 + 1 1.000000000000, 2.339650089370, 2.695949894172, 2.928099901407, Sim + 2 3.041149789843, 3.152850102995, 3.259375089017, 3.354974532305, Sim + 3 3.491950195057, 3.627224617358, 3.840275098228, 3.946174932143, Sim + 4 4.058375062902, 4.172299689482, 4.287000266369, 4.525224680157, Sim + 5 4.839650096266, 5.198525060785, 5.511349981834, 5.838599847749, Sim + 6 6.000000000000/ Sim + DATA Q_Sim/ 070820 + 1 6.02059991D-01, 6.02059991D-01, 6.02059993D-01, 6.02068129D-01, Sim + 2 6.02181964D-01, 6.03026074D-01, 6.06569093D-01, 6.15584781D-01, Sim + 3 6.47047197D-01, 7.06819970D-01, 8.43625134D-01, 9.15633584D-01, Sim + 4 9.86218718D-01, 1.04869231D+00, 1.10135456D+00, 1.18103906D+00, Sim + 5 1.24133778D+00, 1.27456368D+00, 1.28808583D+00, 1.29492171D+00, Sim + 6 1.29681478D+00, 1.38900006D+00/ Sim + DATA TQ_Sm/ 070820 + 1 1.000000000000, 1.412649905567, 1.714300151826, 2.024699661135, Sm + 2 2.330900122616, 2.446274951854, 2.554725240714, 2.867050196088, Sm + 3 3.106849941612, 3.404049902373, 3.785074854701, 4.256199930579, Sm + 4 4.775974813865, 5.392950024035, 6.000000000000, 6*0.0D+00/ Sm + DATA Q_Sm/ 070820 + 1 6.02059991D-01, 6.02059991D-01, 6.02060311D-01, 6.02363777D-01, Sm + 2 6.10424418D-01, 6.19710365D-01, 6.32214606D-01, 6.79204387D-01, Sm + 3 7.12729786D-01, 7.41947964D-01, 7.62253122D-01, 7.72640084D-01, Sm + 4 7.76470996D-01, 7.77744170D-01, 7.78050572D-01, 2.07699990D+00, Sm + 5 6*0.0D+00/ Sm + DATA TQ_Clm/ 070820 + 1 1.000000000000, 6.000000000000, 19*0.0D+00/ Clm + DATA Q_Clm/ 070820 + 1 0.00000000D+00, 0.00000000D+00, 3.61700010D+00, 19*0.0D+00/ Clm +C +C Length of idividual temperature grids +C + DATA MTQ/ 2, 20, 13, 2, 21, 15, 2/ +C + DATA FIRST/.TRUE./ +C +C Compute 2nd derivatives for spline interpolation +C + IF(FIRST) THEN + DO 1 I=1,MSPEC + CALL SPL_INIT(TQ(1,I),Q(1,I),Q2(1,I),U,MTQ(I)) + 1 CONTINUE + FIRST=.FALSE. + ENDIF +C +C Fits are made in log10 of temperatures +C + TLOG=LOG10(TEMP) +C +C Find species name +C + DO 3 II=1,MSPEC + ISPEC=II + IF(ANUM.EQ.ATLIST(II)) THEN +C +C The species is in Barklem's list. +C Find the braketing temperatures for the partition functions. +C + KHI=MTQ(ISPEC) + KLO=1 + 2 CONTINUE + I=(KLO+KHI)/2 + A=TQ(I,ISPEC) + IF(A.GT.TLOG) THEN + KHI=I + ELSE IF(A.LE.TLOG) THEN + KLO=I + END IF + IF(KHI-KLO.GT.1) GO TO 2 +C +C Do the interpolation of the partition functions +C + Q_atom=SPL_INTERP(KLO,KHI,TQ(1,ISPEC),Q(1,ISPEC),Q2(1,ISPEC), + * MTQ(ISPEC),TLOG) + TkeV=kBoleV*TEMP + Q_atom=10.d0**Q_atom + POTION=Q(MTQ(ISPEC)+1,ISPEC) + IT=Const*(2.d0*PARTN)/Q_atom*EXP(-POTION/TkeV)*SQRT(TEMP)* + * TEMP*TEMP + IT=1.D0/IT + BARKLEM=.TRUE. + RETURN + ENDIF + 3 CONTINUE +C +C Species was not found +C + Q_atom=1.D0 + IT=1.D-50 + BARKLEM=.FALSE. + RETURN +C +C End of computer-generated subroutine NEGION + END diff --git a/src/sme/hlinop.f b/src/sme/hlinop.f index b161e90..0be4080 100644 --- a/src/sme/hlinop.f +++ b/src/sme/hlinop.f @@ -98,12 +98,12 @@ REAL FUNCTION HLINOP(WAVE,NBLO,NBUP,WAVEH,T,XNE,H1FRC,HE1FRC, EHYD(6) = 106632.160D0 EHYD(7) = 107440.444D0 EHYD(8) = 107965.051D0 - DO 1 I = 9, 100 - EHYD(I) = 109678.764D0 - 109677.576D0/I**2 - 1 CONTINUE - DO 2 I = 1, 100 - CONTH(I) = 109678.764D0 - EHYD(I) - 2 CONTINUE + DO I = 9, 100 + EHYD(I) = 109678.764D0 - 109677.576D0/I**2 + END DO + DO I = 1, 100 + CONTH(I) = 109678.764D0 - EHYD(I) + END DO C C Red cutoff wavelengths in Angstroms. C Arbitrarily chosen to be the same energy below the upper state of the @@ -120,9 +120,10 @@ REAL FUNCTION HLINOP(WAVE,NBLO,NBUP,WAVEH,T,XNE,H1FRC,HE1FRC, C WCUT(1) = 3647.D0 WCUT(2) = 8650.D0 - DO 3 I = 3, 98 - WCUT(I) = 1.D8/((EHYD(I+1)-EHYD(I))-(EHYD(I+2)-EHYD(I+1))) - 3 CONTINUE + DO I = 3, 98 + WCUT(I) = 1.D8/((EHYD(I+1)-EHYD(I))-(EHYD(I+2)-EHYD(I+1))) + END DO +C FIRST = .FALSE. END IF C @@ -221,18 +222,6 @@ REAL FUNCTION HPROFL(N,M,WAVE,WAVEH,T,XNE,H1FRC,HE1FRC,DOPPH) REAL*8 CLIGHT LOGICAL LYMANALF SAVE - -C Define some constants - PARAMETER (PI = 3.14159265359, SQRTPI = 1.77245385) - PARAMETER (CLIGHT = 2.9979258E18) - PARAMETER (CLIGHTCM = 2.99792458E10) - -C -C Most model atmosphere codes include Rayleigh scattering by H atoms -C elsewhere, eg. quantum mechanical calculations. This parameter cuts -C the Lyman alpha natural absorption at this chosen point. -C - PARAMETER (RAYLCUT = 1240.D0) ! in Angstroms C C Einstein A-value sums for H lines C @@ -340,7 +329,6 @@ REAL FUNCTION HPROFL(N,M,WAVE,WAVEH,T,XNE,H1FRC,HE1FRC,DOPPH) C LYMAN ALPHA QUASI H2 PROFILE C DELTA WAVENO = -22000+200*(N-1) N=1,91 -4000 C - DATA LYMANH2/ 1 -13.43, -13.32, -13.21, -13.10, -12.98, -12.86, -12.79, -12.72, 2 -12.65, -12.58, -12.51, -12.47, -12.45, -12.45, -12.48, -12.51, @@ -354,7 +342,16 @@ REAL FUNCTION HPROFL(N,M,WAVE,WAVEH,T,XNE,H1FRC,HE1FRC,DOPPH) A -12.87, -12.86, -12.85, -12.84, -12.83, -12.81, -12.80, -12.79, 1 -12.78, -12.76, -12.74, -12.72, -12.70, -12.68, -12.65, -12.62, 2 -12.59, -12.56, -12.53/ - +C + PARAMETER (PI = 3.14159265359, SQRTPI = 1.77245385) + PARAMETER (CLIGHT = 2.9979258E18) + PARAMETER (CLIGHTCM = 2.99792458E10) +C +C Most model atmosphere codes include Rayleigh scattering by H atoms +C elsewhere, eg. quantum mechanical calculations. This parameter cuts +C the Lyman alpha natural absorption at this chosen point. +C + PARAMETER (RAYLCUT = 1240.D0) ! in Angstroms C C Data for self-broadening from calculations of Barklem, Piskunov and C O'Mara (2000, A&A 363, 1091). @@ -708,12 +705,6 @@ FUNCTION STARK1(N,M,WAVE,WAVEH,T,XNE) DIMENSION Y1WTM(2,2),XKNMTB(4,3) LOGICAL LYMANALF SAVE - -C - PARAMETER (CLIGHT = 2.9979258E18) - PARAMETER (PI = 3.14159265359, SQRTPI = 1.77245385) - PARAMETER (H = 6.62618E-27) !Planck in cgs - PARAMETER (K = 1.38066E-16) !Boltzmann in cgs C C Knm constants as defined by Griem (1960, ApJ 132, 883) for the long C range Holtsmark profile (due to ions only). Lyman and Balmer series @@ -725,7 +716,11 @@ FUNCTION STARK1(N,M,WAVE,WAVEH,T,XNE) C DATA Y1WTM/1.E18, 1.E17, 1.E16, 1.E14/ DATA N1/0/, M1/0/ - +C + PARAMETER (CLIGHT = 2.9979258E18) + PARAMETER (PI = 3.14159265359, SQRTPI = 1.77245385) + PARAMETER (H = 6.62618E-27) !Planck in cgs + PARAMETER (K = 1.38066E-16) !Boltzmann in cgs C C Variables depending on conditions C diff --git a/src/sme/hlinprof.f b/src/sme/hlinprof.f index 8193ea6..180e0da 100644 --- a/src/sme/hlinprof.f +++ b/src/sme/hlinprof.f @@ -83,17 +83,14 @@ SUBROUTINE HLINPROF(WAVE,WAVE0,TEMP,XXNE,NLOW,NUP, LOGICAL FIRST INCLUDE 'DATA.FILES' C - PARAMETER (C = 2.997925E+18, PI = 3.14159265) - COMMON /HSWITCH/ISTARK,ISELF,ICONV,IHE - SAVE FIRST C DATA FIRST/.TRUE./ - + PARAMETER (C = 2.997925E+18, PI = 3.14159265) C C Set the switches here C - + COMMON /HSWITCH/ISTARK,ISELF,ICONV,IHE ISTARK = 1 ISELF = 2 ICONV = 1 @@ -291,7 +288,7 @@ SUBROUTINE STEHLE(HFILE,WAVE,WAVE0,TEMP,XXNE,NLOW,NUP,HLIN, REAL*8 WAVE,WAVE0 INTEGER NWL,NTEMP,NNE,NLINE REAL SQRTPI - PARAMETER (NWL=60,NTEMP=13,NNE=15,NLINE=90,SQRTPI=1.77245385) + PARAMETER (NWL=60,NTEMP=10,NNE=15,NLINE=90,SQRTPI=1.77245385) REAL T(NTEMP),XNE(NNE) REAL WING(NNE,NLINE),F0(NNE,NLINE),WIDTH(NTEMP,NNE,NLINE), * ALPHA(NWL,NTEMP,NNE,NLINE),SPROF(NWL,NTEMP,NNE,NLINE),HLIN @@ -317,12 +314,10 @@ SUBROUTINE STEHLE(HFILE,WAVE,WAVE0,TEMP,XXNE,NLOW,NUP,HLIN, C Open file and process errors C IF(BYTE_SWAP.EQ.0) THEN - OPEN(1,file=HFILE,IOSTAT=IERR,FORM='UNFORMATTED',STATUS='OLD') + OPEN(1,file=HFILE,IOSTAT=IERR,FORM='UNFORMATTED',STATUS='OLD') ELSE - WRITE(*,*) 'ERROR: STEHLE File in Big Endian format' - STOP - ! OPEN(1,file=HFILE,IOSTAT=IERR,FORM='UNFORMATTED',STATUS='OLD', - ! * CONVERT='LITTLE_ENDIAN') + OPEN(1,file=HFILE,IOSTAT=IERR,FORM='UNFORMATTED',STATUS='OLD', + * CONVERT='LITTLE_ENDIAN') END IF IF(IERR.NE.0) THEN WRITE(*,*) 'ERROR: STEHLE did not find Hydrogen line file' @@ -357,9 +352,9 @@ SUBROUTINE STEHLE(HFILE,WAVE,WAVE0,TEMP,XXNE,NLOW,NUP,HLIN, C Read line ID and construct line index C READ(1,ERR=9,END=10) (N1(LINE),M1(LINE),LINE=1,NLINE1) - DO 1 LINE=1,NLINE1 - LINDEX(N1(LINE),M1(LINE))=LINE - 1 CONTINUE + DO LINE=1,NLINE1 + LINDEX(N1(LINE),M1(LINE))=LINE + END DO C C Read temperatures and electron densities C @@ -379,12 +374,12 @@ SUBROUTINE STEHLE(HFILE,WAVE,WAVE0,TEMP,XXNE,NLOW,NUP,HLIN, C READ(1,ERR=9,END=10) (((NALPHA(I,J,L),I=1,NTEMP1),J=1,NNE1), * L=1,NLINE1) - DO 2 L=1,NLINE1 - READ(1,ERR=9,END=10) (((ALPHA(K,I,J,L),K=1,NWL1), - * I=1,NTEMP1),J=1,NNE1) - READ(1,ERR=9,END=10) (((SPROF(K,I,J,L),K=1,NWL1), - * I=1,NTEMP1),J=1,NNE1) - 2 CONTINUE + DO L=1,NLINE1 + READ(1,ERR=9,END=10) (((ALPHA(K,I,J,L),K=1,NWL1), + * I=1,NTEMP1),J=1,NNE1) + READ(1,ERR=9,END=10) (((SPROF(K,I,J,L),K=1,NWL1), + * I=1,NTEMP1),J=1,NNE1) + END DO CLOSE(1) C C Re-checking NALPHA @@ -571,11 +566,12 @@ SUBROUTINE STEHLE(HFILE,WAVE,WAVE0,TEMP,XXNE,NLOW,NUP,HLIN, C 9 I=INDEX(HFILE,' ')-1 IF(I.LE.0) I=LEN(HFILE) - WRITE(*,*) 'ERROR reading binary file in HTABLE' + WRITE(*,*) 'ERROR reading binary file '//HFILE(1:I)//' in HTABLE' STOP 10 I=INDEX(HFILE,' ')-1 IF(I.LE.0) I=LEN(HFILE) - WRITE(*,*) 'EOF found while reading binary file in HTABLE' + WRITE(*,*) 'EOF found while reading binary file '//HFILE(1:I)// + * ' in HTABLE' STOP END @@ -592,7 +588,7 @@ SUBROUTINE HGRID(HFILE,WAVE,WAVE0,TEMP,NHYD,NLOW,NUP,HLIN, IMPLICIT NONE REAL*8 WAVE,WAVE0 INTEGER MNPROFS,MNTEMP,MNNH,MNLINE - PARAMETER (MNTEMP=13,MNNH=30,MNLINE=10,MNPROFS=200) + PARAMETER (MNTEMP=10,MNNH=30,MNLINE=10,MNPROFS=200) REAL*8 T(MNTEMP),NH(MNNH),NHYD,TEMP,HLIN REAL*8 F0(MNNH,MNLINE), * MALPHA(MNPROFS,MNTEMP,MNNH,MNLINE), @@ -617,11 +613,10 @@ SUBROUTINE HGRID(HFILE,WAVE,WAVE0,TEMP,NHYD,NLOW,NUP,HLIN, CHARACTER HFILE*(*) SAVE T,NH,F0,MALPHA,MSPROF,PALPHA,PSPROF,PNALPHA,MNALPHA, * NPROFS,NTEMP,NNH,NLINE,FIRST,LINDEX - PARAMETER (SQRTPI=1.77245385) + DATA FIRST/.TRUE./,LINDEX/10000*0/ + PARAMETER (SQRTPI=1.77245385) REAL*8 DEXP10,X DEXP10(X)=EXP(2.30258509299405D0*X) - DATA FIRST/.TRUE./,LINDEX/10000*0/ - C C Read in the table (this is done only once) C @@ -631,12 +626,10 @@ SUBROUTINE HGRID(HFILE,WAVE,WAVE0,TEMP,NHYD,NLOW,NUP,HLIN, C Open file and process errors C IF(BYTE_SWAP.EQ.0) THEN - OPEN(1,file=HFILE,IOSTAT=IERR,FORM='UNFORMATTED',STATUS='OLD') + OPEN(1,file=HFILE,IOSTAT=IERR,FORM='UNFORMATTED',STATUS='OLD') ELSE - WRITE(*,*) 'ERROR: HGRID File in Big Endian' - STOP - ! OPEN(1,file=HFILE,IOSTAT=IERR,FORM='UNFORMATTED',STATUS='OLD', - ! * CONVERT='LITTLE_ENDIAN') + OPEN(1,file=HFILE,IOSTAT=IERR,FORM='UNFORMATTED',STATUS='OLD', + * CONVERT='LITTLE_ENDIAN') END IF IF(IERR.NE.0) THEN WRITE(*,*) 'ERROR: HGRID did not find Hydrogen line file' @@ -651,9 +644,9 @@ SUBROUTINE HGRID(HFILE,WAVE,WAVE0,TEMP,NHYD,NLOW,NUP,HLIN, C Read line ID and construct line index, read grid parameters C READ(1,ERR=9,END=10) (NL(LINE),NU(LINE),LINE=1,NLINE) - DO 401 I=1,NLINE - LINDEX(NL(I),NU(I))=I - 401 CONTINUE + DO I=1,NLINE + LINDEX(NL(I),NU(I))=I + END DO READ(1,ERR=9,END=10) NNH READ(1,ERR=9,END=10) (NH(I),I=1,NNH) READ(1,ERR=9,END=10) NTEMP @@ -1001,11 +994,12 @@ SUBROUTINE HGRID(HFILE,WAVE,WAVE0,TEMP,NHYD,NLOW,NUP,HLIN, C 9 I=INDEX(HFILE,' ')-1 IF(I.LE.0) I=LEN(HFILE) - WRITE(*,*) 'ERROR reading binary file in HGRID' + WRITE(*,*) 'ERROR reading binary file '//HFILE(1:I)//' in HGRID' STOP 10 I=INDEX(HFILE,' ')-1 IF(I.LE.0) I=LEN(HFILE) - WRITE(*,*) 'EOF found while reading binary file in HGRID' + WRITE(*,*) 'EOF found while reading binary file '//HFILE(1:I)// + * ' in HGRID' STOP END @@ -1207,7 +1201,7 @@ SUBROUTINE VCS(PR,XNE,T,DEL,II,N,M,HVCSFILE) C DIMENSION ALPHA(40),PRALPH(40) DIMENSION PRALPH(40) DIMENSION SVCS(6,17,40,4),ALPHA0(4) - CHARACTER*(*) HVCSFILE + CHARACTER*592 HVCSFILE DATA SVCS(1,1,1,1)/0./,ALPHA0/-3.,-3.,-3.,-3./ SAVE SVCS C @@ -1246,12 +1240,12 @@ SUBROUTINE VCS(PR,XNE,T,DEL,II,N,M,HVCSFILE) INE=BNE INE=MAX(MIN(INE,16),1) WTXNE=BNE-INE - DO 21 I=1,40 - PRALPH(I)=(1.-WTXNE)*(1.-WTTEMP)*SVCS(ITEMP ,INE ,I,LINE)+ - 1 (1.-WTXNE)*WTTEMP*SVCS(ITEMP+1,INE ,I,LINE)+ - 2 WTXNE*(1.-WTTEMP)*SVCS(ITEMP ,INE+1,I,LINE)+ - 3 WTXNE*WTTEMP*SVCS(ITEMP+1,INE+1,I,LINE) - 21 CONTINUE + DO I=1,40 + PRALPH(I)=(1.-WTXNE)*(1.-WTTEMP)*SVCS(ITEMP ,INE ,I,LINE)+ + 1 (1.-WTXNE)*WTTEMP*SVCS(ITEMP+1,INE ,I,LINE)+ + 2 WTXNE*(1.-WTTEMP)*SVCS(ITEMP ,INE+1,I,LINE)+ + 3 WTXNE*WTTEMP*SVCS(ITEMP+1,INE+1,I,LINE) + END DO C NOW ALPHA INTERPOLATION FO=1.25E-9*XNE**.66666667 c DO 50 I=1,II diff --git a/src/sme/sme_synth_faster.cpp b/src/sme/sme_synth_faster.cpp index 3baf332..cf8d537 100644 --- a/src/sme/sme_synth_faster.cpp +++ b/src/sme/sme_synth_faster.cpp @@ -1,8196 +1,8796 @@ -#include -#include -#include -#include -#include -#include -#include "platform.h" -#include "sme_synth_faster.h" - -/* Constants */ - -#define MAX_OUT_LEN 511 -static char result[MAX_OUT_LEN + 1]; /* leave a space for a '\0' */ - -#define MAX_ELEM 100 -#define MOSIZE 288 -#define MUSIZE 77 - -#define PI 3.14159265358979e0 -#define SQRTPI 1.7724538509e0 -#define CLIGHT 2.99792458e18 -#define CLIGHTcm 2.99792458e10 - -#define pow10(x) exp(2.30258509299405e0 * (x)) -#define min(a, b) (((a) < (b)) ? (a) : (b)) -#define max(a, b) (((a) > (b)) ? (a) : (b)) -#define round(x) (x >= 0) ? (int)(x + 0.5) : (int)(x - 0.5) - -/* Useful data */ - -float ABUND[MAX_ELEM]; -float AMASS[MAX_ELEM] = {0., - 1.008, 4.003, 6.941, 9.012, 10.811, 12.011, 14.007, 15.999, - 18.998, 20.179, 22.990, 24.305, 26.982, 28.086, 30.974, 32.060, - 35.453, 39.948, 39.102, 40.080, 44.956, 47.900, 50.941, 51.996, - 54.938, 55.847, 58.933, 58.710, 63.546, 65.370, 69.720, 72.590, - 74.922, 78.960, 79.904, 83.800, 85.468, 87.620, 88.906, 91.220, - 92.906, 95.940, 98.906, 101.070, 102.905, 106.400, 107.868, 112.400, - 114.820, 118.690, 121.750, 127.600, 126.905, 131.300, 132.905, 137.340, - 138.906, 140.120, 140.908, 144.240, 146.000, 150.400, 151.960, 157.250, - 158.925, 162.500, 164.930, 167.260, 168.934, 170.040, 174.970, 178.490, - 180.948, 183.850, 186.200, 190.200, 192.200, 195.090, 196.967, 200.590, - 204.370, 207.190, 208.981, 210.000, 210.000, 222.000, 223.000, 226.025, - 227.000, 232.038, 230.040, 238.029, 237.048, 242.000, 242.000, 245.000, - 248.000, 252.000, 253.000}; -char ELEMEN[MAX_ELEM][3] = {" ", - "H ", "He", "Li", "Be", "B ", "C ", "N ", "O ", "F ", "Ne", - "Na", "Mg", "Al", "Si", "P ", "S ", "Cl", "Ar", "K ", "Ca", - "Sc", "Ti", "V ", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", - "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y ", "Zr", - "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", - "Sb", "Te", "I ", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", - "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", - "Lu", "Hf", "Ta", "W ", "Re", "Os", "Ir", "Pt", "Au", "Hg", - "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", - "Pa", "U ", "Np", "Pu", "Am", "Cm", "Bk", "Cs", "Es"}; - -/* Global static variables and arrays */ - -short IFOP[20]; -double **ATOTAL; -short NRHOX, NRHOX_allocated; - -/* IMPORTANT NOTE - - The internal notation for the model mode is inconsistent with - the krz convention (in the krz 0 is RHOX and 1 is TAU): - - MOTYPE==0 means depth scale is "Tau", plane-parralel - MOTYPE==1 means depth scale is "Rhox", plane-parralel - MOTYPE==3 means depth scale is "RhoX", spherical - MOTYPE==-1 fake value used with the call to OPMTRX get just - just the line opacities -*/ -short MOTYPE; - -double TEFF, GRAV, WLSTD, RADIUS; -int NumberSpectralSegments, NLINES, NWAVE_C = 0, *INDX_C = NULL; -double WFIRST, WLAST; -int N_SPLIST, IXH1, IXH2, IXH2mol, IXH2pl, IXHMIN, - IXHE1, IXHE2, IXHE3, IXC1, IXAL1, IXSI1, IXSI2, IXCA1, - IXMG1, IXMG2, IXCA2, IXN1, IXFE1, IXO1, IXCH, IXNH, IXOH; - -/* Global pointers for dynamically allocated arrays */ - -double RHOX[MOSIZE], T[MOSIZE], XNE[MOSIZE], XNA[MOSIZE], - RHO[MOSIZE], VTURB[MOSIZE], RAD_ATMO[MOSIZE]; -double XNA_eos[MOSIZE], XNE_eos[MOSIZE], RHO_eos[MOSIZE]; -double AHYD[MOSIZE], AH2P[MOSIZE], AHMIN[MOSIZE], SIGH[MOSIZE], - AHE1[MOSIZE], AHE2[MOSIZE], AHEMIN[MOSIZE], - SIGHE[MOSIZE], ACOOL[MOSIZE], ALUKE[MOSIZE], - AHOT[MOSIZE], SIGEL[MOSIZE], SIGH2[MOSIZE]; -double TKEV[MOSIZE], TK[MOSIZE], HKT[MOSIZE], TLOG[MOSIZE]; -double FREQ, FREQLG, EHVKT[MOSIZE], STIM[MOSIZE], BNU[MOSIZE]; -float H1FRACT[MOSIZE], HE1FRACT[MOSIZE], H2molFRACT[MOSIZE]; -double COPBLU[MOSIZE], COPRED[MOSIZE], COPSTD[MOSIZE]; - -double *YABUND, *XMASS, *EXCUP, *ENU4, *ENL4; -double *LINEOP[MOSIZE], *AVOIGT[MOSIZE], *VVOIGT[MOSIZE]; -double LTE_b[MOSIZE]; -double **BNLTE_low, **BNLTE_upp; -int allocated_NLTE_lines = 0; -float **FRACT = NULL, **PARTITION_FUNCTIONS = NULL, - *POTION = NULL, *MOLWEIGHT = NULL; -short *MARK = NULL, *AUTOION = NULL, *IDHEL = NULL; -int *ION = NULL, *ANSTEE = NULL; -double *WLCENT = NULL, *EXCIT = NULL, *GF = NULL, - *GAMRAD = NULL, *GAMQST = NULL, *GAMVW = NULL, *ALMAX = NULL, - *Wlim_left = NULL, *Wlim_right = NULL, VW_scale; -char *SPLIST = NULL, *spname = NULL; -int *SPINDEX = NULL; -int change_byte_order = 0; - -// These are technically constants but need to be variable for the Fortran call -char PATH[512] = DATA_DIR; -int PATHLEN = strlen(PATH); - -/* Default OK response */ - -const char OK_response = '\0'; - -/* Consistency flags */ - +#include +#include +#include +#include +//#include "/usr/local/rsi/idl/external/export.h" +//#include "export.h" +#include +#include +#include "platform.h" +//#include +#include "sme_synth_faster.h" + +/* DLL export defintion */ + +#ifdef BUILDING_SME_WIN_DLL + #define SME_DLL __declspec(dllexport) +#else + #define SME_DLL +#endif + +/* Constants */ + +#define MAX_OUT_LEN 511 +static char result[MAX_OUT_LEN +1]; /* leave a space for a '\0' */ + +#define MAX_ELEM 100 +#define MOSIZE 288 +#define MUSIZE 77 + +#define PI 3.14159265358979e0 +#define SQRTPI 1.7724538509e0 +#define CLIGHT 2.99792458e18 +#define CLIGHTcm 2.99792458e10 + +#define pow10(x) exp(2.30258509299405e0*(x)) +#define min(a,b) (((a)<(b))?(a):(b)) +#define max(a,b) (((a)>(b))?(a):(b)) +#define round(x) (x >= 0)?(int)(x+0.5):(int)(x-0.5) + +//typedef int IDL_STRING_SLEN_T; +//#define IDL_STRING_MAX_SLEN 2147483647 + + +//typedef short IDL_STRING_SLEN_T; +//#define IDL_STRING_MAX_SLEN 65534 + + +//typedef struct { /* Define string descriptor */ +// IDL_STRING_SLEN_T slen; /* Length of string, 0 for null */ +// short stype; /* type of string, static or dynamic */ +// char *s; /* Addr of string */ +//} IDL_STRING; + +/* Useful data */ + +float ABUND[MAX_ELEM]; +/* = +{0, 0.911,-1.0506,-10.88,-10.89,-9.44, -3.48, -3.99, -3.11, -7.48, -3.95, + -5.71, -4.46, -5.57, -4.49, -6.59, -4.83, -6.54, -5.48, -6.82, -5.68, + -8.94, -7.05, -8.04, -6.37, -6.65, -4.37, -7.12, -5.79, -7.83, -7.44, + -9.16, -8.63, -9.67, -8.69, -9.41, -8.81, -9.44, -9.14, -9.80, -9.54, + -10.62,-10.12,-20.00,-10.20,-10.92,-10.35,-11.10,-10.18,-10.58,-10.04, + -11.04, -9.80,-10.53, -9.81,-10.92, -9.91,-10.82,-10.49,-11.33,-10.54, + -20.00,-11.04,-11.53,-10.92,-11.94,-10.94,-11.78,-11.11,-12.04,-10.96, + -11.28,-11.16,-11.91,-10.93,-11.77,-10.59,-10.69,-10.24,-11.03,-10.95, + -11.14,-10.19,-11.33,-20.00,-20.00,-20.00,-20.00,-20.00,-20.00,-11.92, + -20.00,-12.51,-20.00,-20.00,-20.00,-20.00,-20.00,-20.00,-20.00,-20.00}; + "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", +{0, 12.00, 10.99, 1.16, 1.15, 2.60, 8.55, 7.97, 8.87, 4.56, 8.08, + "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca", + 6.33, 7.58, 6.47, 7.55, 5.45, 7.33, 5.50, 6.52, 5.12, 6.36, + "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", + 3.17, 5.02, 4.00, 5.67, 5.39, 7.50, 4.92, 6.25, 4.21, 4.60, + "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", + 2.88, 3.41, 2.37, 3.38, 2.63, 3.23, 2.60, 2.97, 2.24, 2.60, + "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", + 1.42, 1.92, -8.00, 1.84, 1.12, 1.69, 0.94, 1.77, 1.66, 2.00, + "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", + 1.00, 2.24, 1.51, 2.23, 1.13, 2.13, 1.17, 1.58, 0.71, 1.50, + "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", + -8.00, 1.01, 0.51, 1.12, -0.10, 1.14, 0.26, 0.93, 0.00, 1.08, + "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg", + 0.76, 0.88, -0.13, 1.11, 0.28, 1.45, 1.35, 1.80, 1.01, 1.17, + "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", + 0.09, 1.95, 0.71, -8.00, -8.00, -8.00, -8.00, -8.00, -8.00, 0.09, + "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cs", "Es", "TiO" + -8.00, -0.47, -8.00, -8.00, -8.00, -8.00, -8.00, -8.00, -8.00, -8.00}; +*/ +float AMASS[MAX_ELEM]={0., + 1.008, 4.003, 6.941, 9.012, 10.811, 12.011, 14.007, 15.999, + 18.998, 20.179, 22.990, 24.305, 26.982, 28.086, 30.974, 32.060, + 35.453, 39.948, 39.102, 40.080, 44.956, 47.900, 50.941, 51.996, + 54.938, 55.847, 58.933, 58.710, 63.546, 65.370, 69.720, 72.590, + 74.922, 78.960, 79.904, 83.800, 85.468, 87.620, 88.906, 91.220, + 92.906, 95.940, 98.906,101.070,102.905,106.400,107.868,112.400, + 114.820,118.690,121.750,127.600,126.905,131.300,132.905,137.340, + 138.906,140.120,140.908,144.240,146.000,150.400,151.960,157.250, + 158.925,162.500,164.930,167.260,168.934,170.040,174.970,178.490, + 180.948,183.850,186.200,190.200,192.200,195.090,196.967,200.590, + 204.370,207.190,208.981,210.000,210.000,222.000,223.000,226.025, + 227.000,232.038,230.040,238.029,237.048,242.000,242.000,245.000, + 248.000,252.000,253.000}; +char ELEMEN[MAX_ELEM][3]={" ", + "H ", "He", "Li", "Be", "B ", "C ", "N ", "O ", "F ", "Ne", + "Na", "Mg", "Al", "Si", "P ", "S ", "Cl", "Ar", "K ", "Ca", + "Sc", "Ti", "V ", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", + "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y ", "Zr", + "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", + "Sb", "Te", "I ", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", + "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", + "Lu", "Hf", "Ta", "W ", "Re", "Os", "Ir", "Pt", "Au", "Hg", + "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", + "Pa", "U ", "Np", "Pu", "Am", "Cm", "Bk", "Cs", "Es"}; + +/* Global static variables and arrays */ + +short IFOP[20]; +double **ATOTAL; +short NRHOX, NRHOX_allocated; + +/* IMPORTANT NOTE + + The internal notation for the model mode is inconsistent with + the krz convention (in the krz 0 is RHOX and 1 is TAU): + + MOTYPE==0 means depth scale is "Tau", plane-parralel + MOTYPE==1 means depth scale is "Rhox", plane-parralel + MOTYPE==3 means depth scale is "RhoX", spherical + MOTYPE==-1 fake value used with the call to OPMTRX get just + just the line opacities +*/ +short MOTYPE; + +double TEFF, GRAV, WLSTD, RADIUS; +int NumberSpectralSegments, NLINES, NWAVE_C=0, *INDX_C=NULL; +double WFIRST, WLAST; +int N_SPLIST, IXH1, IXH2, IXH2mol, IXH2pl, IXHMIN, + IXHE1, IXHE2, IXHE3, IXC1, IXAL1, IXSI1, IXSI2, IXCA1, + IXMG1, IXMG2, IXCA2, IXN1, IXFE1, IXO1, IXCH, IXNH, IXOH; + +/* Global pointers for dynamically allocated arrays */ + +double RHOX[MOSIZE], T[MOSIZE], XNE[MOSIZE], XNA[MOSIZE], + RHO[MOSIZE], VTURB[MOSIZE], RAD_ATMO[MOSIZE]; +double XNA_eos[MOSIZE], XNE_eos[MOSIZE], RHO_eos[MOSIZE]; +double AHYD[MOSIZE], AH2P[MOSIZE], AHMIN[MOSIZE], SIGH[MOSIZE], + AHE1[MOSIZE], AHE2[MOSIZE], AHEMIN[MOSIZE], + SIGHE[MOSIZE], ACOOL[MOSIZE], ALUKE[MOSIZE], + AHOT[MOSIZE], SIGEL[MOSIZE], SIGH2[MOSIZE]; +double TKEV[MOSIZE], TK[MOSIZE], HKT[MOSIZE], TLOG[MOSIZE]; +double FREQ, FREQLG, EHVKT[MOSIZE], STIM[MOSIZE], BNU[MOSIZE]; +float H1FRACT[MOSIZE], HE1FRACT[MOSIZE], H2molFRACT[MOSIZE]; +double COPBLU[MOSIZE], COPRED[MOSIZE], COPSTD[MOSIZE]; + +double *YABUND, *XMASS, *EXCUP, *ENU4, *ENL4; +double *LINEOP[MOSIZE], *AVOIGT[MOSIZE], *VVOIGT[MOSIZE]; +double LTE_b[MOSIZE]; +double **BNLTE_low, **BNLTE_upp; +int allocated_NLTE_lines=0; +float **FRACT=NULL, **PARTITION_FUNCTIONS=NULL, + *POTION=NULL, *MOLWEIGHT=NULL; +short *MARK=NULL, *AUTOION=NULL, *IDHEL=NULL; +int *ION=NULL, *ANSTEE=NULL; +double *WLCENT=NULL, *EXCIT=NULL, *GF=NULL, + *GAMRAD=NULL, *GAMQST=NULL, *GAMVW=NULL, *ALMAX=NULL, + *Wlim_left=NULL, *Wlim_right=NULL, VW_scale; +char *SPLIST=NULL, *spname=NULL; +int *SPINDEX=NULL; +char PATH[512]; +int PATHLEN=0, change_byte_order=0; + +/* Default OK response */ + +const char OK_response='\0'; + +/* Consistency flags */ + short flagMODEL, flagWLRANGE, flagABUND, flagLINELIST, - flagIONIZ, flagCONTIN, lineOPACITIES = 0, flagH2broad = 0, - initNLTE = 0, *flagNLTE; + flagIONIZ, flagCONTIN, lineOPACITIES=0, flagH2broad=0, + initNLTE=0, *flagNLTE; short debug_print; -/* Timing variables */ -time_t t_op = 0, t_rt = 0, t_tot = 0; - -/* FREE macro to avoid freeing empty pointers - The second version below can be used to trace any attempts to - to do such a terrible thing! */ - -//#define CALLOC(ptr, varlen, vartype) \ -// if(ptr!=NULL) \ -// { \ -// printf("Attempt to re-allocate %s line #%d\n", #ptr, __LINE__); \ -// exit(99); \ -// } \ -// ptr=(vartype*)calloc(varlen, sizeof(vartype)); - -//#define FREE(ptr) \ -// if(ptr!=NULL) \ -// { \ -// free((char *)ptr); ptr=NULL; \ -// } \ -// else \ -// { \ -// printf("Attempt to free unallocated variable %s at line #%d\n", #ptr, __LINE__); \ -// exit(98); \ -// } - -#define CALLOC(ptr, varlen, vartype) ptr = (vartype *)calloc(varlen, sizeof(vartype)) - -#define FREE(ptr) \ - if (ptr != NULL) \ - { \ - free((char *)ptr); \ - ptr = NULL; \ - } - -/* Modules */ - -void ALAM(double *); -void CONTOP(double, double *); -void HOP(double *, int, int); -void H2PLOP(double *, int, int); -void HMINOP(double *, int, int); -void HMINOP_old(double *, int, int); -void HRAYOP(double *, int); -void HE1OP(double *, int, int); -void HE1OP_new(double *, int, int); -void HE2OP(double *, int, int); -void HEMIOP(double *, int); -void HERAOP(double *, int); -void COOLOP(double *); -double C1OP(int), MG1OP(int), AL1OP(int), SI1OP(int), FE1OP(int); -double C1OP_new(int), MG1OP_new(int); -double N1OP(int), O1OP(int), MG2OP(int), SI2OP(int), CA2OP(int); - -void LUKEOP(double *); -void HOTOP(double *); -void ELECOP(double *); -void H2RAOP(double *, int); -int RKINTS(double *, int, double, double, double *, double *, double *, - int, int &, double *, short); -int RKINTS_sph(double rhox[][2 * MOSIZE], int, int NRHOXs[], double, double, - double *, double *, double *, int, int &, - double *, short, int grazing[]); -double FCINTG(double, double, double *); -void TBINTG(int, double *, double *, double *, double *); -void TBINTG_sph(int, double *, double *, double *, double *, int); -void CENTERINTG(double *, int, int, double *, double *); -void LINEOPAC(int); -void OPMTRX(double, double *, double *, double *, double *, int, int); -void OPMTRXn(double, double *, double *, double *); -void OPMTRX1(int, double *); -void GAMHE(short, double, double, double, double &, double &); -double HFNM(int, int); -double VCSE1F(double); -double VACAIR(double); -double SOFBET(double, double, int, int); - -/* EOS FORTRAN routines */ - -extern "C" void xsaha_(int &, float &, float &, float &, int &, float *, - double *, int &); -extern "C" int eqcount_(char[][3], char *, int *, int &, int &, int &, int, int); -extern "C" int eqlist_(float *, char[][3], char *, int *, int *, char *, int &, - int &, int &, int &, int, int, int); - -extern "C" void eqstat_(int &, float &, float &, float &, float *, char[][3], - float *, int &, int *, char *, float *, float *, float *, - float *, int &, int &, float &, float &, float &, int &, - int, int); -extern "C" void eqpf_(float &, float &, float &, float *, char[][3], - float *, int &, char *, int &, float *, int, int); - -/* H-lines FORTRAN routines */ - -extern "C" float hlinop_(double &, int &, int &, double &, float &, float &, - float &, float &, float &); -extern "C" void hlinprof_(double &, double &, float &, float &, int &, int &, - float &, float &, float &, float &, char *, int *, - int *); - -/* Code */ - -char *ByteSwap(char *s, int n) -{ - char c; - int i, j; - - for (i = 0, j = n - 1; i < n / 2; i++, j--) - { - c = s[i]; - s[i] = s[j]; - s[j] = c; - } - return s; -} - -char *Terminator(char *s, int len) -{ - static char tmpstore[128]; - strncpy(tmpstore, s, min(len, 127)); - tmpstore[127] = '\0'; - return tmpstore; -} - -char *strtrim(char *s) -{ - int i, j, l = strlen(s); - for (i = 0; i < l; i++) - if (!isspace(s[i])) - break; - for (j = l - 1; j >= i; j--) - if (isspace(s[j])) - s[j] = '\0'; - return s + i; -} - -int compress(char *target, char *source) -{ - /* - This funcion copies string "source" to string "target" elliminating - all white spaces (space, tab, NL). All other characters are moved to - the left, so normally "target" has the same or smaller length than - source. - "compress" returns the length of the compressed string. - - Author: N.Piskunov - - LAST UPDATE: October 24, 1994 - C++ Version: October 25, 1994 - */ - int s = 0, t = 0; - do - if (!isspace(source[s])) - target[t++] = source[s]; - while (source[s++] != '\0'); - return t - 1; -} - -extern "C" int SME_DLL GetNLINES() -{ - return NLINES; -} - -extern "C" short SME_DLL GetNRHOX() -{ - return NRHOX; -} - -extern "C" char *SME_DLL GetSPNAME() -{ - return spname; -} - -extern "C" char const *SME_DLL SMELibraryVersion(int n, void *arg[]) /* Return SME library version */ -{ - sprintf(result, "SME Library version: %s, %s", VERSION, PLATFORM); - return result; -} - -extern "C" char const *SME_DLL GetDataFiles(int n, void *arg[]) /* Return SME library version */ -{ - sprintf(result, "%s;%s;%s;%s;%s", DATAFILE_FE, DATAFILE_NH, DATAFILE_STEHLE, DATAFILE_VCS, DATAFILE_BPO); - return result; -} - -extern "C" char const *SME_DLL GetLibraryPath(int n, void *arg[]) +/* Precomputed line information control */ +int lineinfo_mode=0; /* 0=internal, 1=use if valid, 2=strict trust */ +int precomputed_nlines=0; +short has_precomputed_ranges=0, has_precomputed_strongmask=0, has_precomputed_depth=0; +double *pre_range_s=NULL, *pre_range_e=NULL, *pre_depth=NULL; +unsigned char *pre_strong=NULL; + +/* Timing variables */ +time_t t_op=0, t_rt=0, t_tot=0; + + +/* FREE macro to avoid freeing empty pointers + The second version below can be used to trace any attempts to + to do such a terrible thing! */ + +//#define CALLOC(ptr, varlen, vartype) \ +// if(ptr!=NULL) \ +// { \ +// printf("Attempt to re-allocate %s line #%d\n", #ptr, __LINE__); \ +// exit(99); \ +// } \ +// ptr=(vartype*)calloc(varlen, sizeof(vartype)); + +//#define FREE(ptr) \ +// if(ptr!=NULL) \ +// { \ +// free((char *)ptr); ptr=NULL; \ +// } \ +// else \ +// { \ +// printf("Attempt to free unallocated variable %s at line #%d\n", #ptr, __LINE__); \ +// exit(98); \ +// } + +#define CALLOC(ptr, varlen, vartype) ptr=(vartype*)calloc(varlen, sizeof(vartype)) + +#define FREE(ptr) if(ptr!=NULL) {free((char *)ptr); ptr=NULL;} + +static void FreePrecomputedLineInfo(void) { - sprintf(result, "%s", PATH); - return result; + FREE(pre_range_s); + FREE(pre_range_e); + FREE(pre_strong); + FREE(pre_depth); + has_precomputed_ranges=0; + has_precomputed_strongmask=0; + has_precomputed_depth=0; + precomputed_nlines=0; } - -/* - Set SME library datafile location - If smelib was installed using make install the default location should point to the data files already -*/ -extern "C" char const *SME_DLL SetLibraryPath(int n, void *arg[]) + +/* Modules */ + +void ALAM(double *); +void CONTOP(double, double *); +void HOP(double *, int, int); +void H2PLOP(double *, int, int); +void HMINOP(double *, int, int); +void HMINOP_old(double *, int, int); +void HRAYOP(double *, int); +void HE1OP(double *, int, int); +void HE1OP_new(double *, int, int); +void HE2OP(double *, int, int); +void HEMIOP(double *, int); +void HERAOP(double *, int); +void COOLOP(double *); +double C1OP(int), MG1OP(int), AL1OP(int), SI1OP(int), FE1OP(int); +double C1OP_new(int), MG1OP_new(int); +double N1OP(int), O1OP(int), MG2OP(int), SI2OP(int), CA2OP(int); + +void LUKEOP(double *); +void HOTOP(double *); +void ELECOP(double *); +void H2RAOP(double *, int); +int RKINTS(double *, int, double, double, double *, double *, double *, + int, int &, double *, short); +int RKINTS_sph(double rhox[][2*MOSIZE], int, int NRHOXs[], double, double, + double *, double *, double *, int, int &, + double *, short, int grazing[]); +double FCINTG(double, double, double *); +void TBINTG(int, double *, double *, double *, double *); +void TBINTG_sph(int, double *, double *, double *, double *, int); +void CENTERINTG(double *, int, int, double *, double *); +void LINEOPAC(int); +void OPMTRX(double, double *, double *, double *, double *, int, int); +void OPMTRX1(double *, double *, double *, double *, int); +void OPMTRXn(double, double *, double *, double *); +void OPMTRX2(int, double *); +int Contrib_PP(double *, int, double, double, double *, double *, + int, int &, double *, short); +int Contrib_SPH(double rhox[][2*MOSIZE], int, int NRHOXs[], double, double, + double *, double *, int, int &, double *, short, int grazing[]); +void Contrib_Intens_PP(int, double *, double *, double *, double *); +void Contrib_Intens_SPH(int, double *, double *, double *, double *, int); +void GAMHE(short, double, double, double, double &, double &); +double HFNM(int, int); +double VCSE1F(double); +double VACAIR(double); +double SOFBET(double, double, int, int); + +/* EOS FORTRAN routines */ + +extern "C" void xsaha_(int &, float &, float &, float &, int &, float *, + double *, int &); +extern "C" int eqcount_(char [][3], char *, int *, int &, int &, int &, int, int); +extern "C" int eqlist_(float *, char [][3], char *, int *, int *, char *, int &, + int &, int &, int &, int, int, int); + +extern "C" void eqstat_(int &, float &, float &, float &, float *, char [][3], + float *, int &, int *, char *, float *, float *, float *, + float *, int &, int &, float &, float &, float &, int &, + int, int); +extern "C" void eqpf_(float &, float &, float &, float *, char [][3], + float *, int &, char *, int &, float *, int, int); + +/* H-lines FORTRAN routines */ + +extern "C" float hlinop_(double &, int &, int &, double &, float &, float &, + float &, float &, float &); +extern "C" void hlinprof_(double &, double &, float &, float &, int &, int &, + float &, float &, float &, float &, char *, int *, + int *); + +/* Code */ + +char *ByteSwap(char *s, int n) +{ + char c; int i, j; + + for(i=0, j=n-1; i=i; j--) if(isspace(s[j])) s[j]='\0'; + return s+i; +} + +int compress(char *target, char *source) +{ +/* + This funcion copies string "source" to string "target" elliminating + all white spaces (space, tab, NL). All other characters are moved to + the left, so normally "target" has the same or smaller length than + source. + "compress" returns the length of the compressed string. + + Author: N.Piskunov + + LAST UPDATE: October 24, 1994 + C++ Version: October 25, 1994 +*/ + int s=0, t=0; + do if(!isspace(source[s])) target[t++]=source[s]; while(source[s++] != '\0'); + return t-1; +} + +extern "C" char const * SME_DLL SMELibraryVersion(int n, void *arg[]) /* Return SME library version */ +{ + snprintf(result, 511, "SME Library version: 6.13, June 2025, %s", PLATFORM); + + return result; +} + +extern "C" char const *SME_DLL GetDataFiles(int n, void *arg[]) /* Returns continuous opacity table names */ +{ + int l; + + l=strlen(DATAFILE_FE)+1+strlen(DATAFILE_NH)+1+strlen(DATAFILE_STEHLE)+1 + +strlen(DATAFILE_VCS)+1+strlen(DATAFILE_BPO)+1; + snprintf(result, l, "%s;%s;%s;%s;%s", DATAFILE_FE, DATAFILE_NH, DATAFILE_STEHLE, DATAFILE_VCS, DATAFILE_BPO); + return result; +} + +extern "C" int SME_DLL GetNLINES() +{ + return NLINES; +} + +extern "C" short SME_DLL GetNRHOX() +{ + return NRHOX; +} + +extern "C" char const * SME_DLL SetLibraryPath(int n, void *arg[]) /* Return SME library version */ +{ + PATHLEN=0; + if(n==1) + { + PATHLEN=(*(IDL_STRING *)arg[0]).slen; + strncpy(PATH,(*(IDL_STRING *)arg[0]).s, PATHLEN); /* Copy path to the Hydrogen line data files */ + PATH[PATHLEN]='\0'; + change_byte_order=1; + change_byte_order=(*((char *)(&change_byte_order)))?0:1; /* Check if big-endian than need to change byte order */ + return &OK_response; + } + strncpy(result, "No path was specified", 511); + return result; +} + +extern "C" char const *SME_DLL GetLibraryPath(int n, void *arg[]) +{ + int l; + + l=strlen(PATH); + snprintf(result, l, "%s", PATH); + return result; +} + +extern "C" char const * SME_DLL InputWaveRange(int n, void *arg[]) /* Read in Wavelength range */ +{ + int i; + + if(n<2) {strncpy(result, "Only one argument found", 511); return result;} + if(flagWLRANGE) + { + if(fabs(WFIRST- *(double *)arg[0])<1.e-3 && + fabs(WLAST - *(double *)arg[1])<1.e-3) return &OK_response; + } + WFIRST=*(double *)arg[0]; + WLAST =*(double *)arg[1]; + if(WFIRST>=WLAST || WFIRST<=0.0 || WLAST<=0.) + { + flagWLRANGE=0; + strncpy(result, "Wrong wavelength range", 511); + return result; + } + else + { + flagWLRANGE=1; + flagCONTIN=0; + return &OK_response; + } +} + +extern "C" char const * SME_DLL SetVWscale(int n, void *arg[]) /* Set van der Waals scaling factor */ +{ + if(n<1) {strncpy(result, "Not enough arguments", 511); return result;} + VW_scale=*(double *)arg[0]; VW_scale=fabs(VW_scale); + return &OK_response; +} + +extern "C" char const * SME_DLL SetH2broad(int n, void *arg[]) /* Set flag for H2 molecule */ +{ + flagH2broad=1; + return &OK_response; +} + +extern "C" char const * SME_DLL ClearH2broad(int n, void *arg[]) /* Clear flag for H2 molecule */ { - PATHLEN = 0; - if (n == 1) - { - PATHLEN = (*(IDL_STRING *)arg[0]).slen; - strncpy(PATH, (*(IDL_STRING *)arg[0]).s, PATHLEN); /* Copy path to the Hydrogen line data files */ - PATH[PATHLEN] = '\0'; - change_byte_order = 1; - change_byte_order = (*((char *)(&change_byte_order))) ? 0 : 1; /* Check if big-endian than need to change byte order */ - return &OK_response; - } - strcpy(result, "No path was specified"); - return result; + flagH2broad=0; + return &OK_response; } -extern "C" char const *SME_DLL InputWaveRange(int n, void *arg[]) /* Read in Wavelength range */ +extern "C" char const * SME_DLL SetLineInfoMode(int n, void *arg[]) { - int i; - - if (n < 2) + int mode; + if(n<1) { - strcpy(result, "Only one argument found"); + strncpy(result, "SetLineInfoMode: Not enough arguments", 511); return result; } - if (flagWLRANGE) - { - if (fabs(WFIRST - *(double *)arg[0]) < 1.e-3 && - fabs(WLAST - *(double *)arg[1]) < 1.e-3) - return &OK_response; - } - WFIRST = *(double *)arg[0]; - WLAST = *(double *)arg[1]; - if (WFIRST >= WLAST || WFIRST <= 0.0 || WLAST <= 0.) + mode=*(int *)arg[0]; + if(mode<0 || mode>2) { - flagWLRANGE = 0; - strcpy(result, "Wrong wavelength range"); + strncpy(result, "SetLineInfoMode: mode must be 0, 1, or 2", 511); return result; } - else - { - flagWLRANGE = 1; - flagCONTIN = 0; - return &OK_response; - } + lineinfo_mode=mode; + return &OK_response; } -extern "C" char const *SME_DLL SetVWscale(int n, void *arg[]) /* Set van der Waals scaling factor */ +extern "C" char const * SME_DLL InputLinePrecomputedInfo(int n, void *arg[]) { - if (n < 1) + int nlines; + double *range_s, *range_e, *depth_in=NULL; + unsigned char *strong_in; + + if(n<4) { - strcpy(result, "Not enough arguments"); + strncpy(result, "InputLinePrecomputedInfo: Requires nlines, range_s, range_e, strong_mask", 511); return result; } - VW_scale = *(double *)arg[0]; - VW_scale = fabs(VW_scale); - return &OK_response; -} - -extern "C" char const *SME_DLL SetH2broad(int n, void *arg[]) /* Set flag for H2 molecule */ -{ - flagH2broad = 1; - return &OK_response; -} -extern "C" char const *SME_DLL ClearH2broad(int n, void *arg[]) /* Clear flag for H2 molecule */ -{ - flagH2broad = 0; - return &OK_response; -} - -extern "C" char const *SME_DLL InputLineList(int n, void *arg[]) /* Read in line list */ -{ - short l; - int LINE, i; - IDL_STRING *a0; - double GFLOG, GRLG10, GSLG10, GWLG10, - *a1, *a2, *a3, *a4, *a5, *a6, *a7, *a8; - /* - NLINES - NUMBERS OF SPECTRAL LINES; - For each line: - ION - IONIZATION STAGE (1 - neutral, 2 - single ion, etc.) - WLCENT - UNSHIFTED CENTRAL WAVELENGTH (Angstroems); - EXCIT - LOW LEVEL EXCITATION POTENTIAL IN eV; - GFLOG - log(GF); - GAMRAD - RADIATION DAMPING (C1); - GAMQST - QUADRATIC STARK DUMPING (C4); - GAMVW - VAN DER WAALS DUMPING (C6); - */ - if (n < 2) + nlines=*(int *)arg[0]; + if(nlines<0) { - strcpy(result, "Not enough arguments"); + strncpy(result, "InputLinePrecomputedInfo: nlines must be >= 0", 511); return result; } - if (flagLINELIST) + + range_s=(double *)arg[1]; + range_e=(double *)arg[2]; + strong_in=(unsigned char *)arg[3]; + if(range_s==NULL || range_e==NULL || strong_in==NULL) { - if (spname != NULL) - FREE(spname); - if (SPINDEX != NULL) - FREE(SPINDEX); - if (ION != NULL) - FREE(ION); - if (MARK != NULL) - FREE(MARK); - if (AUTOION != NULL) - FREE(AUTOION); - if (WLCENT != NULL) - FREE(WLCENT); - if (EXCIT != NULL) - FREE(EXCIT); - if (GF != NULL) - FREE(GF); - if (GAMRAD != NULL) - FREE(GAMRAD); - if (GAMQST != NULL) - FREE(GAMQST); - if (GAMVW != NULL) - FREE(GAMVW); - if (ANSTEE != NULL) - FREE(ANSTEE); - if (IDHEL != NULL) - FREE(IDHEL); - if (ALMAX != NULL) - FREE(ALMAX); - if (Wlim_left != NULL) - FREE(Wlim_left); - if (Wlim_right != NULL) - FREE(Wlim_right); - flagLINELIST = 0; + strncpy(result, "InputLinePrecomputedInfo: range_s/range_e/strong_mask cannot be NULL", 511); + return result; } + if(n>4) depth_in=(double *)arg[4]; - if (lineOPACITIES) + FreePrecomputedLineInfo(); + if(nlines==0) { - for (i = 0; i < NRHOX; i++) - { - if (LINEOP[i] != NULL) - FREE(LINEOP[i]); - if (AVOIGT[i] != NULL) - FREE(AVOIGT[i]); - if (VVOIGT[i] != NULL) - FREE(VVOIGT[i]); - } - lineOPACITIES = 0; + has_precomputed_ranges=1; + has_precomputed_strongmask=1; + has_precomputed_depth=(depth_in!=NULL)?1:0; + precomputed_nlines=0; + return &OK_response; } - NLINES = *(int *)arg[0]; - if (NLINES < 1) + CALLOC(pre_range_s, nlines, double); + CALLOC(pre_range_e, nlines, double); + CALLOC(pre_strong, nlines, unsigned char); + if(pre_range_s==NULL || pre_range_e==NULL || pre_strong==NULL) { - flagLINELIST = 0; - strcpy(result, "No line list"); + FreePrecomputedLineInfo(); + strncpy(result, "InputLinePrecomputedInfo: Not enough memory", 511); return result; } + memcpy(pre_range_s, range_s, nlines*sizeof(double)); + memcpy(pre_range_e, range_e, nlines*sizeof(double)); + memcpy(pre_strong, strong_in, nlines*sizeof(unsigned char)); - a3 = (double *)arg[2]; /* Setup pointers to line parameters */ - a3 += 2 * NLINES; - for (LINE = 0; LINE < NLINES - 1; LINE++) + if(depth_in!=NULL) { - if (a3[LINE] > a3[LINE + 1]) /* Check that central wavelength are monotoneously increasing */ + CALLOC(pre_depth, nlines, double); + if(pre_depth==NULL) { - flagLINELIST = 0; - strcpy(result, "Line list is not sorted in wavelength ascending order"); + FreePrecomputedLineInfo(); + strncpy(result, "InputLinePrecomputedInfo: Not enough memory", 511); return result; } + memcpy(pre_depth, depth_in, nlines*sizeof(double)); + has_precomputed_depth=1; } - CALLOC(spname, NLINES * 8, char); - CALLOC(SPINDEX, NLINES, int); - CALLOC(ION, NLINES, int); - CALLOC(MARK, NLINES, short); - CALLOC(AUTOION, NLINES, short); - CALLOC(WLCENT, NLINES, double); - CALLOC(EXCIT, NLINES, double); - CALLOC(GF, NLINES, double); - CALLOC(GAMRAD, NLINES, double); - CALLOC(GAMQST, NLINES, double); - CALLOC(GAMVW, NLINES, double); - CALLOC(ANSTEE, NLINES, int); - CALLOC(IDHEL, NLINES, short); - CALLOC(ALMAX, NLINES, double); - CALLOC(Wlim_left, NLINES, double); - CALLOC(Wlim_right, NLINES, double); + has_precomputed_ranges=1; + has_precomputed_strongmask=1; + precomputed_nlines=nlines; + return &OK_response; +} - if (Wlim_right == NULL) - { - if (spname != NULL) - { - FREE(spname); - } - if (SPINDEX != NULL) - FREE(SPINDEX); - if (ION != NULL) - FREE(ION); - if (MARK != NULL) - FREE(MARK); - if (AUTOION != NULL) - FREE(AUTOION); - if (WLCENT != NULL) - FREE(WLCENT); - if (EXCIT != NULL) - FREE(EXCIT); - if (GF != NULL) - FREE(GF); - if (GAMRAD != NULL) - FREE(GAMRAD); - if (GAMQST != NULL) - FREE(GAMQST); - if (GAMVW != NULL) - FREE(GAMVW); - if (ANSTEE != NULL) - FREE(ANSTEE); - if (IDHEL != NULL) - FREE(IDHEL); - if (ALMAX != NULL) - FREE(ALMAX); - if (Wlim_left != NULL) - FREE(Wlim_left); - if (Wlim_right != NULL) - FREE(Wlim_right); - flagLINELIST = 0; - strcpy(result, "Not enough memory"); +extern "C" char const * SME_DLL InputLineList(int n, void *arg[]) /* Read in line list */ +{ + short l; + int LINE, i; + IDL_STRING *a0; + double GFLOG, GRLG10, GSLG10, GWLG10, + *a1, *a2, *a3, *a4, *a5, *a6, *a7, *a8; +/* FILE *file11; */ +/* + NLINES - NUMBERS OF SPECTRAL LINES; + For each line: + ION - IONIZATION STAGE (1 - neutral, 2 - single ion, etc.) + WLCENT - UNSHIFTED CENTRAL WAVELENGTH (Angstroems); + EXCIT - LOW LEVEL EXCITATION POTENTIAL IN eV; + GFLOG - log(GF); + GAMRAD - RADIATION DAMPING (C1); + GAMQST - QUADRATIC STARK DUMPING (C4); + GAMVW - VAN DER WAALS DUMPING (C6); +*/ + if(n<2) {strncpy(result, "Not enough arguments", 511); return result;} + FreePrecomputedLineInfo(); + if(flagLINELIST) + { + if(spname !=NULL) FREE(spname); + if(SPINDEX!=NULL) FREE(SPINDEX); + if(ION !=NULL) FREE(ION); + if(MARK !=NULL) FREE(MARK); + if(AUTOION!=NULL) FREE(AUTOION); + if(WLCENT !=NULL) FREE(WLCENT); + if(EXCIT !=NULL) FREE(EXCIT); + if(GF !=NULL) FREE(GF); + if(GAMRAD !=NULL) FREE(GAMRAD); + if(GAMQST !=NULL) FREE(GAMQST); + if(GAMVW !=NULL) FREE(GAMVW); + if(ANSTEE !=NULL) FREE(ANSTEE); + if(IDHEL !=NULL) FREE(IDHEL); + if(ALMAX !=NULL) FREE(ALMAX); + if(Wlim_left !=NULL) FREE(Wlim_left); + if(Wlim_right!=NULL) FREE(Wlim_right); + flagLINELIST=0; + } + + if(lineOPACITIES) + { + for(i=0;ia3[LINE+1]) /* Check that central wavelength are monotoneously increasing */ + { + flagLINELIST=0; + strncpy(result, "Line list is not sorted in wavelength ascending order", 511); + return result; + } + } + +// spname= (char *)calloc(NLINES, 8); +// SPINDEX= (int *)calloc(NLINES, sizeof(int)); +// ION= (int *)calloc(NLINES, sizeof(int)); +// MARK= (short *)calloc(NLINES, sizeof(short)); +// AUTOION= (short *)calloc(NLINES, sizeof(short)); +// WLCENT= (double *)calloc(NLINES, sizeof(double)); +// EXCIT= (double *)calloc(NLINES, sizeof(double)); +// GF= (double *)calloc(NLINES, sizeof(double)); +// GAMRAD= (double *)calloc(NLINES, sizeof(double)); +// GAMQST= (double *)calloc(NLINES, sizeof(double)); +// GAMVW= (double *)calloc(NLINES, sizeof(double)); +// ANSTEE= (int *)calloc(NLINES, sizeof(int)); +// IDHEL = (short *)calloc(NLINES, sizeof(short)); +// ALMAX= (double *)calloc(NLINES, sizeof(double)); +// Wlim_left =(double *)calloc(NLINES, sizeof(double)); +// Wlim_right=(double *)calloc(NLINES, sizeof(double)); + + CALLOC(spname, NLINES*8, char); + CALLOC(SPINDEX, NLINES, int); + CALLOC(ION, NLINES, int); + CALLOC(MARK, NLINES, short); + CALLOC(AUTOION, NLINES, short); + CALLOC(WLCENT, NLINES, double); + CALLOC(EXCIT, NLINES, double); + CALLOC(GF, NLINES, double); + CALLOC(GAMRAD, NLINES, double); + CALLOC(GAMQST, NLINES, double); + CALLOC(GAMVW, NLINES, double); + CALLOC(ANSTEE, NLINES, int); + CALLOC(IDHEL, NLINES, short); + CALLOC(ALMAX, NLINES, double); + CALLOC(Wlim_left, NLINES, double); + CALLOC(Wlim_right, NLINES, double); + + if(Wlim_right==NULL) + { + if(spname !=NULL) + { + FREE(spname); + } + if(SPINDEX!=NULL) FREE(SPINDEX); + if(ION !=NULL) FREE(ION); + if(MARK !=NULL) FREE(MARK); + if(AUTOION!=NULL) FREE(AUTOION); + if(WLCENT !=NULL) FREE(WLCENT); + if(EXCIT !=NULL) FREE(EXCIT); + if(GF !=NULL) FREE(GF); + if(GAMRAD !=NULL) FREE(GAMRAD); + if(GAMQST !=NULL) FREE(GAMQST); + if(GAMVW !=NULL) FREE(GAMVW); + if(ANSTEE !=NULL) FREE(ANSTEE); + if(IDHEL !=NULL) FREE(IDHEL); + if(ALMAX !=NULL) FREE(ALMAX); + if(Wlim_left !=NULL) FREE(Wlim_left); + if(Wlim_right!=NULL) FREE(Wlim_right); + flagLINELIST=0; + strncpy(result, "Not enough memory", 511); + return result; + } + + a0=(IDL_STRING *)arg[1]; /* Pointer to the list of species */ + a1=(double *)arg[2]; /* Setup pointers to line parameters */ + a2=a1+NLINES; + a3=a2+NLINES; + a4=a3+NLINES; + a5=a4+NLINES; + a6=a5+NLINES; + a7=a6+NLINES; + a8=a7+NLINES; + + VW_scale=1; +/* file11=fopen("lines.log","wt"); */ + for(LINE=0; LINE100.) EXCIT[LINE]=EXCIT[LINE]/8065.544; + if(GAMRAD[LINE]<20. && GAMRAD[LINE]>0.) GAMRAD[LINE]=pow10(GAMRAD[LINE]); + GRLG10=0.; + if(GAMRAD[LINE]>0.) GRLG10=log10(GAMRAD[LINE]); + if(strncmp(spname+8*LINE, "H 1", 3)) /* Non-Hydrogen line */ + { + if(GAMQST[LINE]<0.) GAMQST[LINE]=pow10(GAMQST[LINE]); + GSLG10=0.; + if(GAMQST[LINE]>0.) GSLG10=log10(GAMQST[LINE]); + if(GAMVW[LINE] <0.) + { + GAMVW[LINE]=pow10(GAMVW[LINE]); + GWLG10=0.; + if(GAMVW[LINE] >0.) GWLG10=log10(GAMVW[LINE]); + ANSTEE[LINE]=0; + } + else if(GAMVW[LINE]>10.) + { + GWLG10=0.; + ANSTEE[LINE]=1; + } + } + else /* For hydrogen lines GAMQST & GAMVW have special meaning */ + { + int nLO, nUP; + nLO=GSLG10=GAMQST[LINE]; + nUP=GWLG10=GAMVW[LINE]; + if(nUP <= nLO || nLO <= 0) // Incorrect Hydrogen line format. Ignore it. + { + printf("SME will not compute H I line at %g A because energy level numbers are incorrect:\n", + WLCENT[LINE]); + printf("n_lower=%d, n_upper=%d\n", nLO, nUP); + MARK[LINE]=2; + } + } + +/* + printf("%10.4f, '%4s', %f, %f, %f, %f, %f %d\n", + WLCENT[LINE],Terminator(spname+8*LINE,8),EXCIT[LINE], + GFLOG,GRLG10,GSLG10,GWLG10,ION[LINE]); +*/ + GF[LINE]=pow10(GFLOG); +// ION[LINE]--; /* ION for neutrals should be 1 */ + } +/* fclose(file11); */ + flagLINELIST=1; + return &OK_response; +} + +extern "C" char const * SME_DLL OutputLineList(int n, void *arg[]) /* Return line list */ +{ + int LINE, Nlines; +/* double GRLG10, GSLG10, GWLG10; */ + double *a1; +/* + NLINES - NUMBERS OF SPECTRAL LINES; + For each line: + GAMRAD - RADIATION DAMPING (C1); + GAMQST - QUADRATIC STARK DUMPING (C4); + GAMVW - VAN DER WAALS DUMPING (C6); +*/ + + if(n<2) {strncpy(result, "Not enough arguments", 511); return result;} + if(!flagLINELIST) {strncpy(result, "No line list", 511); return result;} + Nlines=*(int *)arg[0]; + if(NLINES<1) + { + flagLINELIST=0; + strncpy(result, "No line list", 511); + return result; + } + a1=(double *)arg[1]; + + for(LINE=0; LINE0.)?log10(GAMRAD[LINE]):0.; /* Radiative damping */ + if(strncmp(spname+8*LINE, "H ", 2)) /* Non-Hydrogen line */ + { + a1[6*LINE+4]=(GAMQST[LINE]>0.)?log10(GAMQST[LINE]):0.; /* Stark damping */ + a1[6*LINE+5]=(GAMVW[LINE] >0.&& + GAMVW[LINE]<5.)?log10(GAMVW[LINE]):GAMVW[LINE]; /* Van der Waals damping */ + } + else /* Hydrogen line */ + { + a1[6*LINE+4]=GAMQST[LINE]; /* Stark damping */ + a1[6*LINE+5]=GAMVW[LINE]; /* Van der Waals damping */ + } + } + return &OK_response; +} + +extern "C" char const * SME_DLL UpdateLineList(int n, void *arg[]) /* Change line list parameters */ +{ + static char ERRMES[60]; + char tmpname[8]; + short LINE, NUPDTE, *INDEX; + double GFLOG, GRLG10, GSLG10, GWLG10, + *a1, *a2, *a3, *a4, *a5, *a6, *a7, *a8; + IDL_STRING *a0; +/* + NUPDTE - NUMBERS OF SPECTRAL LINES; + INDEX - ARRAY OF INDICES IN EXISTING LINE LIST; + For each line: + ION - IONIZATION STAGE (1 - neutral) + WLCENT - UNSHIFTED CENTRAL WAVELENGTH (ANGSTREMS); + EXCIT - LOW LEVEL EXCITATION POTENTIAL IN EV; + GFLOG - log(GF); + GAMRAD - RADIATION DAMPING (C1); + GAMQST - QUADRATIC STARK DUMPING (C4); + GAMVW - VAN DER WAALS DUMPING (C6). +*/ + + if(n<4) {strncpy(result, "Not enough arguments", 511); return result;} + if(!flagLINELIST) + { + strncpy(result, "Line list was not set. Cannot update.", 511); return result; } + FreePrecomputedLineInfo(); + NUPDTE=*(short *)arg[0]; + if(NUPDTE<1) return &OK_response; + + a0=(IDL_STRING *)arg[1]; /* Setup pointers for species */ + a1=(double *)arg[2]; /* Setup pointers to line parameters */ + a2=a1+NUPDTE; + a3=a2+NUPDTE; + a4=a3+NUPDTE; + a5=a4+NUPDTE; + a6=a5+NUPDTE; + a7=a6+NUPDTE; + a8=a7+NUPDTE; + INDEX=(short *)arg[3]; + for(LINE=0; LINE=NLINES) + { + strncpy(result, "Replacement index is out of range", 511); + return result; + } + +/* spname will be passed to FORTRAN, so no trailing + zero's, fixed length padded with spaces instead */ + + memcpy(tmpname, a0[LINE].s, a0[LINE].slen); + if(a0[LINE].slen<8) for(l=a0[LINE].slen; l<8; l++) tmpname[l]=' '; + WW =a3[LINE]; /* Wavelength */ + EXC=a4[LINE]; if(EXC>100.) EXC/=8065.544; /* Excitation */ + +/* Make sure we are talking about the same line. + Check species name and excitation potential */ + + if(strncmp(spname+8*i, tmpname, 8) || fabs(EXC-EXCIT[i])>0.005) + { + snprintf(ERRMES, 59, "Attempt to replace line %d with another line", i); + printf("Subst: %10.4f, '%s', %f, %f\n", WW, tmpname, EXC, a5[LINE]); + printf("Orig: %10.4f, '%4s', %f, %f\n", WLCENT[i], spname+8*i, EXCIT[i], + log10(GF[i])); + return ERRMES; + } + + WLCENT[i]=WW; + GFLOG =a5[LINE]; + GAMRAD[i]=a6[LINE]; + GAMQST[i]=a7[LINE]; + GAMVW[i] =a8[LINE]; + if(GAMRAD[i]<20. && GAMRAD[i]>0.) GAMRAD[i]=pow10(GAMRAD[i]); + GRLG10=0.; + if(GAMRAD[i]>0.) GRLG10=log10(GAMRAD[i]); + if(strncmp(spname+8*i, "H ", 2)) /* Non-Hydrogen line */ + { + if(GAMQST[i]<0.) GAMQST[i]=pow10(GAMQST[i]); + GSLG10=0.; + if(GAMQST[i]>0.) GSLG10=log10(GAMQST[i]); + if(GAMVW[i] <0.) GAMVW[i]=pow10(GAMVW[i]); + GWLG10=0.; + if(GAMVW[i] >0.) GWLG10=log10(GAMVW[i]); + } + else /* For hydrogen lines this parameters have special meaning */ + { + GSLG10=GAMQST[i]; + GWLG10=GAMVW[i]; + } + GF[i]=pow10(GFLOG); + MARK[i]=-1; /* Mark line for is unknown in terms of opacity contribution */ + Wlim_left [i]=max(WLCENT[i]-1000., 0.); /* Initialize line contribution limits */ + Wlim_right[i]=min(WLCENT[i]+1000., 20000000.); + } + return &OK_response; +} + +/* TWO TYPES OF INTERPOLATION (SEE COMMENTS IN "RATIO") */ + +//#define XINTEF(UU,VV,WW) VV+(VV-UU)*DTAU1+(WW-VV)*DTAU2 +//#define XINTER(UU,VV,WW) UU+(VV-UU)*DTAU1+(WW-VV)*DTAU2 + +extern "C" char const * SME_DLL InputModel(int n, void *arg[]) /* Read in model atmosphere */ +{ + int IM, im, i, arg_offset; + short *ifop, l; + char motype[5]; + IDL_STRING *s; + double TAU, DTAU1, DTAU2; + double *a1, *a2, *a3, *a4, *a5, *a6, *a7; + int L; + + if(n<12) {strncpy(result, "Not enough arguments", 511); return result;} + +// Free invalidated arrays + if(lineOPACITIES) + { + for(L=0;LMOSIZE) + { + snprintf(result, 511, + "SME library supports atmospheric model with maximum %d depth layers", MOSIZE); + return result; + } + + TEFF =*(double *)arg[1]; + GRAV =*(double *)arg[2]; + WLSTD=*(double *)arg[3]; + + s=(IDL_STRING *)arg[4]; l=min(4,s->slen); + strncpy(motype, s->s, l); motype[l]=0; + for(i=0; i=allocated_NLTE_lines) + { + strncpy(result, "Attempt to set departure coefficients for non-existing transition", 511); + return result; + } + + if(flagNLTE[line]) + { + FREE(BNLTE_low[line]); + FREE(BNLTE_upp[line]); +// flagNLTE[line]=0; + } + + CALLOC(BNLTE_low[line], NRHOX, double); // Allocate departure coefficient arrays + CALLOC(BNLTE_upp[line], NRHOX, double); + + for(im=0; im=NLINES) + { + strncpy(result, "Attempt to set departure coefficients for non-existing transition", 511); + return result; + } + + b =(double *)arg[0]; + nrhox=*(int *)arg[1]; + + if(flagNLTE[line]) + { + for(im=0; im 100.) - EXCIT[LINE] = EXCIT[LINE] / 8065.544; - if (GAMRAD[LINE] < 20. && GAMRAD[LINE] > 0.) - GAMRAD[LINE] = pow10(GAMRAD[LINE]); - GRLG10 = 0.; - if (GAMRAD[LINE] > 0.) - GRLG10 = log10(GAMRAD[LINE]); - if (strncmp(spname + 8 * LINE, "H 1", 3)) /* Non-Hydrogen line */ + if(!initNLTE) return &OK_response; + + for(line=0; line=0.)?a[i-1]:pow10(a[i-1]); +// ABUND[i]=(ABUND[i]>1.)?1.:ABUND[i]; +// ABUND[i]=(ABUND[i]<0.)?0.:ABUND[i]; + } + flagABUND=1; +/* + if(flagIONIZ && flagMODEL) + { + short I, K; + for(I=1; I0) + { + if((MOTYPE!=0 && n<3) || + (MOTYPE==0 && n<4)) {strncpy(result, "Opacity: Not enough arguments", 511); return result;} + } + if(!flagMODEL) {strncpy(result, "Model atmosphere not set", 511); return result;} + if(!flagWLRANGE) + { + strncpy(result, "Wavelength interval was not specified", 511); return result; + } + if(!flagABUND) {strncpy(result, "Abundances were not set", 511); return result;} + + if(!flagIONIZ) + { + strncpy(result, "Molecular-ionization equilibrium was not computed", 511); + return result; + } + flagCONTIN=0; + +// Continuous opacity at the red edge + + CONTOP(WLAST, COPRED); + + if(MOTYPE==0) CONTOP(WLSTD, COPSTD); // Compute special opacity vector + +// printf("Wfirst=%g, Wlast=%g, N_wave=%d\n", WFIRST, WLAST, NWAVE_C); + +// Continuous opacity at the blue edge + + CONTOP(WFIRST, COPBLU); + + if(n>=3) + { + i=*(short *)arg[0]; /* Length of IDL arrays */ + nrhox=min(NRHOX, i); + a1=(double *)arg[1]; + a2=(double *)arg[2]; + if(MOTYPE==0) a3=(double *)arg[3]; + for(i=0; i=4 && MOTYPE==0) a3[i]=COPSTD[i]; + } + } + + flagCONTIN=1; + return &OK_response; +} + +void CONTOP(double WLCONT, double *opacity) +{ +/* This subroutine computes the continuous opacity vector for one + or two wavelengths. + + AUTHOR: N.Piskunov + + LAST UPDATE: January 12, 1992 + + IF MOTYPE!= 0 - Kurucz type model with RHOX as depth scale + == 0 - Depth parameter is TAUSTD + + WLCONT - continuum wavelength + opacity - depth array of continuous opacity +*/ + double FREQ15; + int j; + + FREQ=2.997925e18/WLCONT; + FREQLG=log(FREQ); + for(j=0; j=XOLD[IOLD]) + { + if(IOLD==NOLD-1) break; + IOLD++; + } + YNEW[INEW]=YOLD[IOLD-1]+(YOLD[IOLD]-YOLD[IOLD-1])/ + (XOLD[IOLD]-XOLD[IOLD-1])* + (XNEW[INEW]-XOLD[IOLD-1]); + } + return; +} + +int MAP1(double XOLD[], double FOLD[], int NOLD, + double XNEW[], double FNEW[], int NNEW) +{ + int L, L1, L2, LL, K; + double A, B, C, D, CBAC, CFOR, BBAC, BFOR, ABAC, AFOR, WT; + + L=1; + LL=-1; + CFOR=BFOR=AFOR=0.; + for(K=0; K2) + { + L1=L-1; + if(L<=LL+1 && (L!=2 || L!=3)) + { + CBAC=CFOR; + BBAC=BFOR; + ABAC=AFOR; + } + else + { + L2=L-2; + D=(FOLD[L1]-FOLD[L2])/(XOLD[L1]-XOLD[L2]); + CBAC= FOLD[L ]/((XOLD[L ]-XOLD[L1])*(XOLD[L]-XOLD[L2]))+ + (FOLD[L2]/ (XOLD[L ]-XOLD[L2])-FOLD[L1]/(XOLD[L]-XOLD[L1]))/ + (XOLD[L1]-XOLD[L2]); + BBAC=D-(XOLD[L1]+XOLD[L2])*CBAC; + ABAC=FOLD[L2]-XOLD[L2]*D+XOLD[L1]*XOLD[L2]*CBAC; + } + if(L==NOLD) + { + C=CBAC; + B=BBAC; + A=ABAC; + LL=L; + FNEW[K]=A+(B+C*XNEW[K])*XNEW[K]; + continue; + } + D=(FOLD[L]-FOLD[L1])/(XOLD[L]-XOLD[L1]); + CFOR= FOLD[L+1]/((XOLD[L+1]-XOLD[L ])*(XOLD[L+1]-XOLD[L1]))+ + (FOLD[L1 ]/ (XOLD[L+1]-XOLD[L1])-FOLD[L]/(XOLD[L+1]-XOLD[L]))/ + (XOLD[L ]-XOLD[L1]); + BFOR=D-(XOLD[L]+XOLD[L1])*CFOR; + AFOR=FOLD[L1]-XOLD[L1]*D+XOLD[L]*XOLD[L1]*CFOR; + WT=0.; + if(fabs(CFOR)!=0.) WT=fabs(CFOR)/(fabs(CFOR)+fabs(CBAC)); + A=AFOR+WT*(ABAC-AFOR); + B=BFOR+WT*(BBAC-BFOR); + C=CFOR+WT*(CBAC-CFOR); + LL=L; + FNEW[K]=A+(B+C*XNEW[K])*XNEW[K]; + } + else + { + L=min(NOLD-1, L); + C=0.; + B=(FOLD[L]-FOLD[L-1])/(XOLD[L]-XOLD[L-1]); + A=FOLD[L]-XOLD[L]*B; + LL=L; + FNEW[K]=A+(B+C*XNEW[K])*XNEW[K]; + } + } + return LL-1; +} + +double XKARZAS(double FREQ, double ZEFF2, int N, int L) +{ +// Karzas, W.J. and Latter, R. 1961, ApJS 6, 167-212. + static float XN[15][29]= + {{ -30.274422, -29.048572, -28.181067, -26.962272, -25.437868, // X1 + -24.444170, -23.404269, -22.248421, -21.454163, -20.858944, + -20.390346, -19.694283, -19.200905, -18.835387, -18.556686, + -18.339364, -18.168213, -18.030238, -17.826632, -17.633456, + -17.461067, -17.322353, -17.245241, -17.223162, -17.211266, + -17.204840, -17.202587, -17.200999, -17.199715}, + { -31.779474, -30.553459, -29.685827, -28.466543, -26.940432, // X2 + -25.943993, -24.898608, -23.729491, -22.917021, -22.298979, + -21.803393, -21.042629, -20.473370, -20.025469, -19.660029, + -19.355246, -19.098003, -18.876442, -18.517855, -18.127425, + -17.714170, -17.308930, -17.038908, -16.953361, -16.905447, + -16.879127, -16.869826, -16.863085, -16.857754}, + { -32.659912, -31.433874, -30.566210, -29.346836, -27.820290, // X3 + -26.823453, -25.777089, -24.605440, -23.789519, -23.167057, + -22.666147, -21.891933, -21.306393, -20.839041, -20.451712, + -20.122889, -19.840361, -19.591597, -19.176587, -18.699419, + -18.149566, -17.533628, -17.049033, -16.875774, -16.773227, + -16.714935, -16.693926, -16.678663, -16.666369}, + { -33.284599, -32.058554, -31.190879, -29.971473, -28.444826, // X4 + -27.447836, -26.401066, -25.228582, -24.411413, -23.787317, + -23.284581, -22.505775, -21.914353, -21.439606, -21.044235, + -20.705972, -20.413135, -20.153596, -19.714525, -19.197426, + -18.576241, -17.824248, -17.155428, -16.887819, -16.719154, + -16.619216, -16.582315, -16.555295, -16.533276}, + { -33.769146, -32.543097, -31.675417, -30.455996, -28.929303, // X5 + -27.932243, -26.885239, -25.712408, -24.894628, -24.269941, + -23.766226, -22.985245, -22.390846, -21.912586, -21.513577, + -21.170761, -20.873304, -20.608270, -20.156957, -19.619181, + -18.958075, -18.121143, -17.308727, -16.951892, -16.712503, + -16.563827, -16.507488, -16.465627, -16.431184}, + { -34.165051, -32.939000, -32.071317, -30.851888, -29.325169, // X6 + -28.328071, -27.280986, -26.107892, -25.289843, -24.664705, + -24.160564, -23.378190, -22.782394, -22.302428, -21.901012, + -21.555896, -21.255472, -20.987585, -20.529803, -19.979782, + -19.295022, -18.402541, -17.482757, -17.047424, -16.737838, + -16.536084, -16.457331, -16.397931, -16.348398}, + { -34.499784, -33.273731, -32.406047, -31.186614, -29.659879, // X7 + -28.662758, -27.615624, -26.442410, -25.624138, -24.998790, + -24.494343, -23.711394, -23.114332, -22.633333, -22.230699, + -21.884181, -21.582185, -21.312152, -20.849982, -20.292819, + -19.593097, -18.663739, -17.663648, -17.161477, -16.785637, + -16.528798, -16.425342, -16.345983, -16.278790}, + { -34.789743, -33.563690, -32.696004, -31.476568, -29.949823, // X8 + -28.952576, -27.905521, -26.732230, -25.913849, -25.288312, + -24.783697, -24.000359, -23.402741, -22.921064, -22.517235, + -22.169801, -21.866776, -21.595595, -21.130798, -20.568503, + -19.858590, -18.903358, -17.843146, -17.285660, -16.849210, + -16.537235, -16.407454, -16.306014, -16.218699}, + { -35.045505, -33.819451, -32.951765, -31.732326, -30.205575, // X9 + -29.208318, -28.161241, -26.987832, -26.169441, -25.543807, + -25.039029, -24.255440, -23.657439, -23.175297, -22.770919, + -22.422852, -22.118723, -21.846749, -21.380133, -20.814545, + -20.097359, -19.123314, -18.017622, -17.414518, -16.923750, + -16.558183, -16.401026, -16.275647, -16.165911}, + { -35.274293, -34.048238, -33.180551, -31.961111, -30.434355, // X10 + -29.437090, -28.389998, -27.216550, -26.398051, -25.772354, + -25.267495, -24.483312, -23.885464, -23.402587, -22.997820, + -22.649302, -22.344664, -22.072514, -21.604193, -21.035827, + -20.313639, -19.326284, -18.184568, -17.544349, -17.005732, + -16.588554, -16.403642, -16.253350, -16.118795}, + { -35.481256, -34.255201, -33.387514, -32.168073, -30.641313, // X11 + -29.644043, -28.596939, -27.423463, -26.604924, -25.979176, + -25.474255, -24.689915, -24.091864, -23.608739, -23.203681, + -22.854826, -22.549810, -22.276842, -21.807547, -21.237407, + -20.511071, -19.513620, -18.342986, -17.672186, -17.092253, + -16.625647, -16.412652, -16.237373, -16.076228}, + { -35.670198, -34.444144, -33.576456, -32.357014, -30.830251, // X12 + -29.832977, -28.785864, -27.612367, -26.793798, -26.168012, + -25.663043, -24.878583, -24.280378, -23.797065, -23.391784, + -23.042673, -22.737368, -22.464078, -21.994040, -21.422148, + -20.692935, -19.687256, -18.494545, -17.795069, -17.182159, + -16.669643, -16.429381, -16.227310, -16.037494}, + { -35.844009, -34.617954, -33.750266, -32.530823, -31.004058, // X13 + -30.006781, -28.959661, -27.786148, -26.967555, -26.341739, + -25.836687, -25.051753, -24.453445, -23.969994, -23.564544, + -23.215236, -22.909707, -22.636559, -22.165546, -21.592592, + -20.861125, -19.849269, -18.640363, -17.921966, -17.273191, + -16.719020, -16.451969, -16.222218, -16.001878}, + { -36.004932, -34.778877, -33.911189, -32.691746, -31.164979, // X14 + -30.167699, -29.120574, -27.947047, -27.128436, -26.502596, + -25.997515, -25.212506, -24.614103, -24.130536, -23.724949, + -23.375482, -23.069774, -22.796032, -22.324557, -21.750758, + -21.017491, -20.000677, -18.777116, -18.041065, -17.364348, + -16.772813, -16.479089, -16.221551, -15.968930}, + { -36.154748, -34.928693, -34.061005, -32.841561, -31.314793, // X15 + -30.317511, -29.270382, -28.096844, -27.278218, -26.652358, + -26.147254, -25.362186, -24.763705, -24.280044, -23.874346, + -23.524751, -23.218899, -22.944996, -22.473148, -21.898667, + -21.163944, -20.143099, -18.907170, -18.155759, -17.454858, + -16.827663, -16.509932, -16.224591, -15.938340}}; + static float FREQN[15][29]={ + { 19.516982, 19.164810, 18.915052, 18.563043, 18.120083, // FREQ1 + 17.828904, 17.521260, 17.174377, 16.931912, 16.747387, + 16.600083, 16.377277, 16.215909, 16.094200, 15.999955, + 15.925518, 15.866216, 15.817969, 15.745954, 15.676626, + 15.613849, 15.562692, 15.533972, 15.525713, 15.521260, + 15.518864, 15.518023, 15.517421, 15.516939}, + { 19.516949, 19.164737, 18.914922, 18.562750, 18.119270, // FREQ2 + 17.827313, 17.518023, 17.167149, 16.919200, 16.727792, + 16.572317, 16.329852, 16.145327, 15.998094, 15.876964, + 15.775097, 15.688665, 15.613849, 15.492095, 15.358548, + 15.215909, 15.074566, 14.979337, 14.948961, 14.931912, + 14.922531, 14.919200, 14.916804, 14.914879}, + { 19.516943, 19.164723, 18.914898, 18.562696, 18.119119, // FREQ3 + 17.827018, 17.517421, 17.165797, 16.916804, 16.724064, + 16.566974, 16.320472, 16.130898, 15.977703, 15.849803, + 15.740463, 15.646019, 15.562696, 15.423010, 15.261631, + 15.074579, 14.863704, 14.696235, 14.635934, 14.600123, + 14.579728, 14.572359, 14.567017, 14.562696}, + { 19.516941, 19.164719, 18.914889, 18.562677, 18.119066, // FREQ4 + 17.826915, 17.517210, 17.165323, 16.915963, 16.722752, + 16.565089, 16.317140, 16.125732, 15.970333, 15.839881, + 15.727658, 15.630046, 15.543267, 15.395977, 15.221861, + 15.011789, 14.756488, 14.527662, 14.435545, 14.377277, + 14.342650, 14.329852, 14.320471, 14.312819}, + { 19.516940, 19.164717, 18.914886, 18.562668, 18.119042, // FREQ5 + 17.826867, 17.517112, 17.165103, 16.915573, 16.722143, + 16.564213, 16.315589, 16.123320, 15.966880, 15.835211, + 15.721601, 15.622449, 15.533972, 15.382871, 15.202143, + 14.979337, 14.696203, 14.420029, 14.298047, 14.215909, + 14.164752, 14.145327, 14.130897, 14.118999}, + { 19.516940, 19.164715, 18.914883, 18.562663, 18.119029, // FREQ6 + 17.826841, 17.517059, 17.164984, 16.915361, 16.721812, + 16.563737, 16.314744, 16.122004, 15.964992, 15.832652, + 15.718275, 15.618265, 15.528838, 15.375583, 15.191044, + 14.960636, 14.659571, 14.348026, 14.199875, 14.094175, + 14.025088, 13.998063, 13.977668, 13.960636}, + { 19.516939, 19.164715, 18.914882, 18.562661, 18.119021, // FREQ7 + 17.826825, 17.517027, 17.164912, 16.915233, 16.721612, + 16.563450, 16.314234, 16.121209, 15.963850, 15.831103, + 15.716257, 15.615723, 15.525712, 15.371128, 15.184212, + 14.948958, 14.635891, 14.298034, 14.127792, 13.999929, + 13.912303, 13.876929, 13.849764, 13.826742}, + { 19.516939, 19.164714, 18.914881, 18.562659, 18.119016, // FREQ8 + 17.826815, 17.517006, 17.164865, 16.915150, 16.721482, + 16.563263, 16.313903, 16.120692, 15.963107, 15.830094, + 15.714942, 15.614066, 15.523672, 15.368212, 15.179720, + 14.941207, 14.619801, 14.262209, 14.073663, 13.925602, + 13.819464, 13.775217, 13.740590, 13.710759}, + { 19.516939, 19.164714, 18.914881, 18.562657, 18.119012, // FREQ9 + 17.826808, 17.516992, 17.164833, 16.915093, 16.721394, + 16.563135, 16.313676, 16.120337, 15.962597, 15.829401, + 15.714039, 15.612925, 15.522267, 15.366202, 15.176613, + 14.935812, 14.608414, 14.235819, 14.032225, 13.866132, + 13.741981, 13.688539, 13.645876, 13.608454}, + { 19.516939, 19.164714, 18.914880, 18.562657, 18.119009, // FREQ10 + 17.826803, 17.516982, 17.164810, 16.915052, 16.721330, + 16.563043, 16.313513, 16.120083, 15.962231, 15.828904, + 15.713391, 15.612108, 15.521260, 15.364758, 15.174377, + 14.931912, 14.600083, 14.215909, 13.999955, 13.817969, + 13.676626, 13.613849, 13.562692, 13.516939}, + { 19.516939, 19.164713, 18.914880, 18.562656, 18.119008, // FREQ11 + 17.826799, 17.516974, 17.164793, 16.915022, 16.721283, + 16.562976, 16.313392, 16.119895, 15.961961, 15.828537, + 15.712911, 15.611502, 15.520513, 15.363687, 15.172715, + 14.929003, 14.593814, 14.200566, 13.974434, 13.778545, + 13.621032, 13.548931, 13.488931, 13.434153}, + { 19.516939, 19.164713, 18.914880, 18.562655, 18.119006, // FREQ12 + 17.826796, 17.516969, 17.164780, 16.914999, 16.721247, + 16.562924, 16.313301, 16.119752, 15.961755, 15.828257, + 15.712546, 15.611041, 15.519944, 15.362870, 15.171447, + 14.926778, 14.588984, 14.188523, 13.953966, 13.745966, + 13.573403, 13.492115, 13.423028, 13.358576}, + { 19.516939, 19.164713, 18.914880, 18.562655, 18.119005, // FREQ13 + 17.826794, 17.516964, 17.164770, 16.914981, 16.721219, + 16.562884, 16.313230, 16.119641, 15.961595, 15.828039, + 15.712262, 15.610681, 15.519501, 15.362233, 15.170457, + 14.925038, 14.585188, 14.178914, 13.937343, 13.718804, + 13.532347, 13.442104, 13.363780, 13.289052}, + { 19.516939, 19.164713, 18.914879, 18.562655, 18.119004, // FREQ14 + 17.826792, 17.516961, 17.164762, 16.914967, 16.721197, + 16.562852, 16.313173, 16.119552, 15.961468, 15.827866, + 15.712036, 15.610396, 15.519149, 15.361728, 15.169670, + 14.923652, 14.582152, 14.171135, 13.923684, 13.695974, + 13.496762, 13.397869, 13.310243, 13.224682}, + { 19.516939, 19.164713, 18.914879, 18.562654, 18.119003, // FREQ15 + 17.826791, 17.516958, 17.164756, 16.914956, 16.721179, + 16.562826, 16.313127, 16.119481, 15.961365, 15.827726, + 15.711854, 15.610166, 15.518864, 15.361319, 15.169034, + 14.922532, 14.579688, 14.164756, 13.912343, 13.676639, + 13.465764, 13.358576, 13.261657, 13.164756}}; + static float XL[6][6][29]={ + {{-30.274422, -29.048572, -28.181067, -26.962272, -25.437868, // X1s + -24.444170, -23.404269, -22.248421, -21.454163, -20.858944, + -20.390346, -19.694283, -19.200905, -18.835387, -18.556686, + -18.339364, -18.168213, -18.030238, -17.826632, -17.633456, + -17.461067, -17.322353, -17.245241, -17.223162, -17.211266, + -17.204840, -17.202587, -17.200999, -17.199715}, + {-31.177414, -29.951530, -29.083850, -27.864712, -26.339031, // X2s + -25.343652, -24.299685, -23.134693, -22.327692, -21.716473, + -21.228927, -20.487480, -19.941059, -19.517455, -19.178033, + -18.899376, -18.668043, -18.471683, -18.160149, -17.830286, + -17.492277, -17.172499, -16.965517, -16.901255, -16.865263, + -16.845632, -16.838714, -16.833696, -16.829681}, + {-31.705705, -30.479739, -29.612265, -28.392746, -26.866974, // X3s + -25.871133, -24.826672, -23.659806, -22.850344, -22.235989, + -21.744734, -20.993964, -20.435725, -19.998364, -19.643303, + -19.347420, -19.097776, -18.881962, -18.529746, -18.137370, + -17.701228, -17.231454, -16.873769, -16.748412, -16.674666, + -16.633129, -16.617776, -16.606984, -16.598091}, + {-32.080641, -30.854674, -29.986801, -28.767697, -27.241693, // X4s + -26.245685, -25.200974, -24.033538, -23.223063, -22.607845, + -22.115266, -21.360872, -20.798453, -20.355878, -19.995174, + -19.692644, -19.435600, -19.211713, -18.841933, -18.420428, + -17.932110, -17.363567, -16.873130, -16.680219, -16.559751, + -16.488746, -16.462241, -16.443053, -16.427763}, + {-32.371142, -31.145245, -30.277611, -29.058332, -27.532386, // X5s + -26.536299, -25.491539, -24.323724, -23.512880, -22.897091, + -22.403960, -21.648140, -21.083702, -20.638728, -20.275002, + -19.969127, -19.708598, -19.480857, -19.102318, -18.665521, + -18.148008, -17.516456, -16.921283, -16.663742, -16.492247, + -16.386117, -16.345903, -16.316173, -16.291778}, + {-32.608820, -31.382756, -30.515126, -29.295866, -27.769793, // X6s + -26.773814, -25.728819, -24.560932, -23.750086, -23.133811, + -22.640288, -21.883631, -21.318035, -20.871913, -20.506426, + -20.198858, -19.936428, -19.706400, -19.322760, -18.877373, + -18.342274, -17.669792, -16.995256, -16.680122, -16.457336, + -16.312694, -16.256489, -16.214113, -16.178612}}, + {{0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {-35.779538, -34.184208, -33.083933, -31.512708, -29.543604, // X2p + -28.256123, -26.903279, -25.387738, -24.333408, -23.531477, + -22.889415, -21.907557, -21.178842, -20.610306, -20.152156, + -19.774043, -19.458248, -19.189136, -18.759267, -18.299831, + -17.823327, -17.365980, -17.066362, -16.972218, -16.919695, + -16.890892, -16.880696, -16.873357, -16.867478}, + {-36.234105, -34.655854, -33.538432, -31.967064, -29.997698, // X3p + -28.709867, -27.356451, -25.839127, -24.782259, -23.977343, + -23.331485, -22.340276, -21.599900, -21.017917, -20.544424, + -20.149344, -19.815760, -19.527654, -19.058410, -18.538322, + -17.967020, -17.364676, -16.918642, -16.765111, -16.675798, + -16.625318, -16.607492, -16.594210, -16.583614}, + {-36.585694, -35.007703, -33.890016, -32.318668, -30.349350, // X4p + -29.061334, -27.707618, -26.189677, -25.132040, -24.325956, + -23.678826, -22.684226, -21.939671, -21.352566, -20.873369, + -20.471723, -20.130813, -19.835172, -19.348733, -18.800381, + -18.178384, -17.480038, -16.904760, -16.685329, -16.550262, + -16.471169, -16.442151, -16.420831, -16.403759}, + {-36.866137, -35.287883, -34.170413, -32.599199, -30.629663, // X5p + -29.341564, -27.987755, -26.469536, -25.411517, -24.604882, + -23.957191, -22.961135, -22.214481, -21.625034, -21.142933, + -20.738297, -20.393941, -20.094254, -19.599261, -19.036165, + -18.385686, -17.626125, -16.948476, -16.665818, -16.480643, + -16.367024, -16.324502, -16.292865, -16.266917}, + {-37.098169, -35.519950, -34.402525, -32.831070, -30.861699, // X6p + -29.573885, -28.219694, -26.701459, -25.643044, -24.836230, + -24.188105, -23.191275, -22.443490, -21.852666, -21.369042, + -20.962634, -20.616374, -20.314553, -19.814673, -19.242970, + -18.575541, -17.775947, -17.020568, -16.681448, -16.445735, + -16.294606, -16.235710, -16.191866, -16.154983}}, + {{0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {-41.364414, -39.434006, -38.066663, -36.143204, -33.730242, // X3d + -32.150245, -30.487089, -28.617809, -27.311427, -26.313205, + -25.509946, -24.270587, -23.339149, -22.602299, -21.924436, + -21.493723, -21.063954, -20.691590, -20.080654, -19.397357, + -18.637161, -17.823176, -17.209853, -16.996234, -16.871214, + -16.800539, -16.775144, -16.756765, -16.741919}, + {-41.585694, -39.655304, -38.288039, -36.364454, -33.951410, // X4d + -32.371226, -30.707789, -28.837992, -27.530994, -26.531796, + -25.727043, -24.484484, -23.549206, -22.807462, -22.198909, + -21.686891, -21.250382, -20.870478, -20.243060, -19.532238, + -18.722925, -17.815346, -17.075994, -16.798160, -16.628568, + -16.529588, -16.493472, -16.467238, -16.445815}, + {-41.816885, -39.886598, -38.519116, -36.595706, -34.182651, // X5d + -32.602365, -30.938792, -29.068803, -27.761491, -26.761551, + -25.956256, -24.712472, -23.775049, -23.031086, -22.420027, + -21.905038, -21.464940, -21.081321, -20.445565, -19.720393, + -18.883701, -17.916497, -17.077571, -16.738117, -16.519620, + -16.387033, -16.337715, -16.301341, -16.271391}, + {-42.024362, -40.094064, -38.726686, -36.803137, -34.390124, // X6d + -32.809866, -31.146180, -29.276029, -27.968300, -26.968324, + -26.162701, -24.918051, -23.979662, -23.234506, -22.621799, + -22.105162, -21.663212, -21.277514, -20.637026, -19.903484, + -19.050185, -18.044511, -17.129904, -16.735338, -16.467566, + -16.298269, -16.232977, -16.184230, -16.143922}}, + {{0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {-47.062815, -44.780358, -43.163100, -40.887314, -38.030685, // X4f + -36.158301, -34.185235, -31.963719, -30.407089, -29.214529, + -28.252197, -26.761810, -25.634821, -24.737662, -23.998757, + -23.374580, -22.839980, -22.373323, -21.598611, -20.713453, + -19.693804, -18.530997, -17.563112, -17.193424, -16.965517, + -16.832288, -16.783370, -16.747717, -16.718672}, + {-47.128880, -44.846322, -43.229046, -40.953347, -38.096716, // X5f + -36.224291, -34.250943, -32.029199, -30.472360, -29.279276, + -28.316408, -26.824527, -25.695751, -24.796176, -24.054627, + -23.427631, -22.889877, -22.419401, -21.636478, -20.737351, + -19.690904, -18.469715, -17.404053, -16.973748, -16.697901, + -16.531879, -16.469784, -16.423961, -16.386588}, + {-47.267412, -44.984913, -43.367636, -41.091842, -38.235239, // X6f + -36.362731, -34.389528, -32.167518, -30.610443, -29.417223, + -28.453971, -26.961283, -25.831491, -24.930907, -24.187725, + -23.559075, -23.019383, -22.547066, -21.759545, -20.852145, + -19.789541, -18.530522, -17.390884, -16.906727, -16.582667, + -16.380139, -16.302886, -16.245236, -16.197380}}, + {{0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {-52.894711, -50.260082, -48.392958, -45.765034, -42.464679, // X5g + -40.300146, -38.017153, -35.443424, -33.636754, -32.250427, + -31.129593, -29.389103, -28.068001, -27.012118, -26.138711, + -25.398332, -24.761042, -24.202462, -23.268415, -22.188504, + -20.919298, -19.415147, -18.073478, -17.521544, -17.163795, + -16.946562, -16.865194, -16.805098, -16.755865}, + {-52.845039, -50.210247, -48.343069, -45.715131, -42.414728, // X6g + -40.250164, -37.967149, -35.393156, -33.586496, -32.199833, + -31.078643, -29.337458, -27.969702, -26.958401, -26.083595, + -25.341555, -24.702345, -24.141808, -23.203287, -22.115356, + -20.830007, -19.288694, -17.874057, -17.268729, -16.863465, + -16.610369, -16.513883, -16.442010, -16.382570}}, + {{0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0}, + {-58.850334, -55.863542, -53.746437, -50.766409, -47.022317, // X6h + -44.565391, -41.972509, -39.046704, -36.990356, -35.410261, + -34.131188, -32.140740, -30.626018, -29.411767, -28.404701, + -27.548439, -26.808936, -26.159088, -25.067378, -23.795088, + -22.279431, -20.436907, -18.711058, -17.957760, -17.446882, + -17.124901, -17.001376, -16.909196, -16.832806}}}; + static float EKARZAS[29]={10000.,4444.,2500.,1111.,400.,204.1,100.,44.44, + 25.,16.,11.11,6.25,4.,2.778,2.041,1.562,1.235,1.,0.6944,0.4444, + 0.25,0.1111,0.04,0.02041,0.01,0.004444,0.0025,0.001111,0.}; + double FREQLG, X, FREQN15[29]; + int I; + + FREQLG=log10(FREQ/ZEFF2); + if(N<=15) + { + if(L>=N || N>6) + { + if(FREQLGFREQN[N-1][I-1]) break; + } + X=(FREQLG-FREQN[N-1][I-1])/(FREQN[N-1][I-2]-FREQN[N-1][I-1])* + (XN[N-1][I-2]-XN[N-1][I-1])+XN[N-1][I-1]; + return exp(X*2.30258509299405e0)/ZEFF2; + } + if(FREQLGFREQN[N-1][I-1]) break; + } + X=(FREQLG-FREQN[N-1][I-1])/(FREQN[N-1][I-2]-FREQN[N-1][I-1])* + (XL[L][N-1][I-2]-XL[L][N-1][I-1])+XL[L][N-1][I-1]; + return exp(X*2.30258509299405e0)/ZEFF2; + } + + FREQN15[28]=log10(109677.576*2.99792458e10/(N*N)); + if(FREQLGFREQN15[I-1]) break; + } + + X=(FREQLG-FREQN15[I-1])/(FREQN15[I-2]-FREQN15[I-1])* + (XN[14][I-2]-XN[14][I-1])+XN[14][I-1]; + return exp(X*2.30258509299405e0)/ZEFF2; +} + +double COULX(int N, double freq, double Z) +{ + static double A[6]={0.9916,1.105,1.101,1.101,1.102,1.0986}, + B[6]={2.719e3,-2.375e4,-9.863e3,-5.765e3,-3.909e3,-2.704e3}, + C[6]={-2.268e10,4.077e8,1.035e8,4.593e7,2.371e7,1.229e7}; + double CLX, FREQ1; + int n; + + n=(N+1)*(N+1); + if(freq=6) return CLX; + if(N==0) + { + CLX*=COULBF1S(FREQ, Z); + return CLX; + } + CLX*=(A[N]+(B[N]+C[N]*(Z*Z/FREQ1))*(Z*Z/FREQ1)); + return CLX; +} + +double COULFF(int J, int NZ) +{ + static double Z4LOG[6]={0.,1.20412,1.90849,2.40824,2.79588,3.11261}, + A[12][11]={ + {5.53,5.49,5.46,5.43,5.40,5.25,5.00,4.69,4.48,4.16,3.85}, + {4.91,4.87,4.84,4.80,4.77,4.63,4.40,4.13,3.87,3.52,3.27}, + {4.29,4.25,4.22,4.18,4.15,4.02,3.80,3.57,3.27,2.98,2.70}, + {3.64,3.61,3.59,3.56,3.54,3.41,3.22,2.97,2.70,2.45,2.20}, + {3.00,2.98,2.97,2.95,2.94,2.81,2.65,2.44,2.21,2.01,1.81}, + {2.41,2.41,2.41,2.41,2.41,2.32,2.19,2.02,1.84,1.67,1.50}, + {1.87,1.89,1.91,1.93,1.95,1.90,1.80,1.68,1.52,1.41,1.30}, + {1.33,1.39,1.44,1.49,1.55,1.56,1.51,1.42,1.33,1.25,1.17}, + {0.90,0.95,1.00,1.08,1.17,1.30,1.32,1.30,1.20,1.15,1.11}, + {0.55,0.58,0.62,0.70,0.85,1.01,1.15,1.18,1.15,1.11,1.08}, + {0.33,0.36,0.39,0.46,0.59,0.76,0.97,1.09,1.13,1.10,1.08}, + {0.19,0.21,0.24,0.28,0.38,0.53,0.76,0.96,1.08,1.09,1.09}}; + double GAMLOG, HVKTLG, P, Q, CLFF; + int IGAM, IHVKT; + +/* GAMLOG=log10(158000*Z*Z/T)*2 */ + + GAMLOG=10.39638-TLOG[J]/1.15129+Z4LOG[NZ-1]; + IGAM=min((int)(GAMLOG+7.),10); if(IGAM<1) IGAM=1; + +/* HVKTLG=2*log10(HVKT) */ + + HVKTLG=(FREQLG-TLOG[J])/1.15129-20.63764; + IHVKT=min((int)(HVKTLG+9.),11); if(IHVKT<1) IHVKT=1; + P=GAMLOG-(IGAM-7); + Q=HVKTLG-(IHVKT-9); + CLFF=(1.-P)*((1.-Q)*A[IHVKT-1][IGAM-1]+Q*A[IHVKT][IGAM-1])+ + P*((1.-Q)*A[IHVKT-1][IGAM]+Q*A[IHVKT][IGAM]); + return CLFF; +} + +void HOP(double *ahyd, int iH1, int iH2) /* REQUIRES FUNCTIONS COULX AND COULFF */ +{ + double BOLT[MOSIZE][8], EXLIM[MOSIZE], FREET[MOSIZE], BOLTEX[MOSIZE]; + double CONT[8], H, CFREE, XR, EX, C, nH1; + int J, N; + + for(J=0; J3.28805e15) return; + FR=-3.0233e3+(3.7797e2+(-1.82496e1+(3.9207e-1-3.1672e-3*FREQLG)* + FREQLG)*FREQLG)*FREQLG; + FREQ15=FREQ*1.e-15; + ES=-7.342e-3+(-2.409+(1.028+(-0.4230+(0.1224-0.01351*FREQ15)* + FREQ15)*FREQ15)*FREQ15)*FREQ15; + for(J=0; J=2.111e14) HMINBF=6.801e-10+(5.358e-3+(1.481e3+(-5.519e7+ + 4.808e11/FREQ1)/FREQ1)/FREQ1)/FREQ1; + else HMINBF=3.695e-6+(-1.251e-1+1.052e3/FREQ1)/FREQ1; + for(J=0; J7730.) HMINFR=exp(0.7552/TKEV[J])/(2.*2.4148E15*T[J]* + sqrt(T[J]))*FRACT[J][iH1]*XNE[J]; +// Bug fixed 2007-12-15: Partition function of H- is 1 and not 2 as we used +// before: + else HMINFR=FRACT[J][iHmin]; +// printf("T: %10.1f Kurucz: %11.6e EOS: %11.6e\n",T[J], +// exp(0.7552/TKEV[J])/(2.*2.4148E15*T[J]* +// sqrt(T[J]))*FRACT[J][iH1]*XNE[J],FRACT[J][iHmin]); + H=HMINBF*(1.-EHVKT[J])*HMINFR*1.e-10; + ahmin[J]=(H+HMINFF)/RHO[J]; + } + return; +} + +void HMINOP(double *ahmin, int iH1, int iHmin) +{ +//From Mathisen (1984), after Wishart (1979) and Broad & Reinhardt (1976) + static double WBF[85]={18.00, 19.60, 21.40, 23.60, 26.40, 29.80, 34.30, + 40.40, 49.10, 62.60, 111.30, 112.10, 112.67, 112.95, 113.05, + 113.10, 113.20, 113.23, 113.50, 114.40, 121.00, 139.00, 164.00, + 175.00, 200.00, 225.00, 250.00, 275.00, 300.00, 325.00, 350.00, + 375.00, 400.00, 425.00, 450.00, 475.00, 500.00, 525.00, 550.00, + 575.00, 600.00, 625.00, 650.00, 675.00, 700.00, 725.00, 750.00, + 775.00, 800.00, 825.00, 850.00, 875.00, 900.00, 925.00, 950.00, + 975.00,1000.00,1025.00,1050.00,1075.00,1100.00,1125.00,1150.00, + 1175.00,1200.00,1225.00,1250.00,1275.00,1300.00,1325.00,1350.00, + 1375.00,1400.00,1425.00,1450.00,1475.00,1500.00,1525.00,1550.00, + 1575.00,1600.00,1610.00,1620.00,1630.00,1643.91}; + static double BF[85]={ 0.067, 0.088, 0.117, 0.155, 0.206, 0.283, 0.414, + 0.703, 1.24, 2.33, 11.60, 13.90, 24.30, 66.70, 95.00, + 56.60, 20.00, 14.60, 8.50, 7.10, 5.43, 5.91, 7.29, + 7.918, 9.453, 11.08, 12.75, 14.46, 16.19, 17.92, 19.65, + 21.35, 23.02, 24.65, 26.24, 27.77, 29.23, 30.62, 31.94, + 33.17, 34.32, 35.37, 36.32, 37.17, 37.91, 38.54, 39.07, + 39.48, 39.77, 39.95, 40.01, 39.95, 39.77, 39.48, 39.06, + 38.53, 37.89, 37.13, 36.25, 35.28, 34.19, 33.01, 31.72, + 30.34, 28.87, 27.33, 25.71, 24.02, 22.26, 20.46, 18.62, + 16.74, 14.85, 12.95, 11.07, 9.211, 7.407, 5.677, 4.052, + 2.575, 1.302, 0.8697, 0.4974, 0.1989, 0. }; +// Bell and Berrington J.Phys.B,vol. 20, 801-806,1987. + static double WAVEK[22]={.50,.40,.35,.30,.25,.20,.18,.16,.14,.12,.10,.09, + .08,.07,.06,.05,.04,.03,.02,.01,.008,.006}; + static double THETAFF[11]={ + 0.5, 0.6, 0.8, 1.0, 1.2, 1.4, 1.6, 1.8, 2.0, 2.8, 3.6}; + static double FF[22][11]={ +// FFBEG= + {.0178,.0222,.0308,.0402,.0498,.0596,.0695,.0795,.0896, .131, .172}, // 1823 + {.0228,.0280,.0388,.0499,.0614,.0732,.0851,.0972, .110, .160, .211}, // 2278 + {.0277,.0342,.0476,.0615,.0760,.0908, .105, .121, .136, .199, .262}, // 2604 + {.0364,.0447,.0616,.0789,.0966, .114, .132, .150, .169, .243, .318}, // 3038 + {.0520,.0633,.0859, .108, .131, .154, .178, .201, .225, .321, .418}, // 3645 + {.0791,.0959, .129, .161, .194, .227, .260, .293, .327, .463, .602}, // 4557 + {.0965, .117, .157, .195, .234, .272, .311, .351, .390, .549, .711}, // 5063 + { .121, .146, .195, .241, .288, .334, .381, .428, .475, .667, .861}, // 5696 + { .154, .188, .249, .309, .367, .424, .482, .539, .597, .830, 1.07}, // 6510 + { .208, .250, .332, .409, .484, .557, .630, .702, .774, 1.06, 1.36}, // 7595 + { .293, .354, .468, .576, .677, .777, .874, .969, 1.06, 1.45, 1.83}, // 9113 +// FFEND= + { .358, .432, .572, .702, .825, .943, 1.06, 1.17, 1.28, 1.73, 2.17}, // 10126 + { .448, .539, .711, .871, 1.02, 1.16, 1.29, 1.43, 1.57, 2.09, 2.60}, // 11392 + { .579, .699, .924, 1.13, 1.33, 1.51, 1.69, 1.86, 2.02, 2.67, 3.31}, // 13019 + { .781, .940, 1.24, 1.52, 1.78, 2.02, 2.26, 2.48, 2.69, 3.52, 4.31}, // 15189 + { 1.11, 1.34, 1.77, 2.17, 2.53, 2.87, 3.20, 3.51, 3.80, 4.92, 5.97}, // 18227 + { 1.73, 2.08, 2.74, 3.37, 3.90, 4.50, 5.01, 5.50, 5.95, 7.59, 9.06}, // 22784 + { 3.04, 3.65, 4.80, 5.86, 6.86, 7.79, 8.67, 9.50, 10.3, 13.2, 15.6}, // 30378 + { 6.79, 8.16, 10.7, 13.1, 15.3, 17.4, 19.4, 21.2, 23.0, 29.5, 35.0}, // 45567 + { 27.0, 32.4, 42.6, 51.9, 60.7, 68.9, 76.8, 84.2, 91.4, 117., 140.}, // 91134 + { 42.3, 50.6, 66.4, 80.8, 94.5, 107., 120., 131., 142., 183., 219.}, //113918 + { 75.1, 90.0, 118., 144., 168., 191., 212., 234., 253., 325., 388.}};//151890 + + double WFFLOG[22], FFLOG[11][22], FFTT[11], THETA[MOSIZE], FFTHETA[MOSIZE]; + double WAVE[1], WAVELOG[1], XHMIN[MOSIZE], FFTLOG[1], H, HMINBF[1], HMINFF; + int J, IWAVE, ITHETA, MAXWAVE; + + for(IWAVE=0; IWAVE<22; IWAVE++) + { +// 91.134 number taken from Bell and Berrington + WFFLOG[IWAVE]=log(91.134e0/WAVEK[IWAVE]); + for(ITHETA=0; ITHETA<11; ITHETA++) FFLOG[ITHETA][IWAVE]=log(FF[IWAVE][ITHETA]*1.e-26); + } + + for(J=0; J 1.82365E14) MAXWAVE=MAP1(WBF, BF, 85, WAVE, HMINBF, 1); + for(J=0; J 50.) + { + i=93.-(WAVE-50.)/5.; + i=min(92,max(2,i)); + return ((WAVE-(92-i)*5-50)/5.*(X505[i-2]-X505[i-1])+X505[i-1])*1.e-18; + } + if(WAVE > 20.) + { + i=17.-(WAVE-20.)/2.; + i=min(16,max(2,i)); + return ((WAVE-(16-i)*2-20)/2.*(X50[i-2]-X50[i-1])+X50[i-1])*1.e-18; + } + if(WAVE > 10.) + { + i=12.-(WAVE-10.)/1.; + i=min(11,max(2,i)); + return ((WAVE-(11-i)*1-10)/1.*(X20[i-2]-X20[i-1])+X20[i-1])*1.e-18; + } + i=22.-WAVE/0.5; + i=min(21,max(2,i)); + return ((WAVE-(21-i)*0.5)/0.5*(X10[i-2]-X10[i-1])+X10[i-1])*1.e-18; +} + +double HE111S(double FREQ) +{ +// Following Mathisen + static double W[64]={ + 504.3, 501.5, 498.7, 493.3, 488.1, 480.3, 477.8, 454.0, 443.0, + 395.0, 356.4, 348.2, 324.6, 302.0, 298.1, 275.6, 260.6, 256.2, + 239.4, 224.6, 220., 215, 210., 205., 200., 195., 190., + 185., 180., 175., 170., 165., 160., 155., 150., 145., + 135., 130., 125., 120., 115., 110., 105., 100., 95., + 90., 85., 80., 75., 70., 65., 60., 55., 50., + 45., 40., 35., 30., 25., 20., 15., 10., 5.,0.}, + X[64]={ + 7.346, 7.317, 7.259, 7.143, 7.030, 6.857, 6.800, 6.284, 6.041, + 4.977, 4.138, 3.961, 3.474, 3.025, 2.945, 2.522, 2.259, 2.179, + 1.901, 1.684, 1.61 , 1.53 , 1.45 , 1.38 , 1.30 , 1.22 , 1.14 , + 1.08 , 1.02 , 0.961, 0.903, 0.847, 0.792, 0.738, 0.687, 0.637, + 0.542, 0.497, 0.454, 0.412, 0.373, 0.335, 0.299, 0.265, 0.233, + 0.202, 0.174, 0.147, 0.124, 0.103,0.0840,0.0676,0.0535,0.0414, + .0311,.0266,.0158,.0104,.00637,.00349,.00161,.00054,.000083,0.}; + double WAVE; + int i; + + if(FREQ < 5.945209e15) return 0.; + WAVE=CLIGHT/FREQ; + for(i=1; i<64; i++) if(WAVE > W[i]) break; + return ((WAVE-W[i])/(W[i-1]-W[i])*(X[i-1]-X[i])+X[i])*1.e-18; +} + +double HE12s1S(double FREQ) +{ + static double FREQ1S[16]={ + 15.947182, 15.913654, 15.877320, 15.837666, 15.794025, + 15.745503, 15.690869, 15.628361, 15.555317, 15.467455, + 15.357189, 15.289399, 15.251073, 15.209035, 15.162487, + 14.982421}, + X1S[16]={ + -19.635557, -19.159345, -18.958474, -18.809535, -18.676481, + -18.546006, -18.410962, -18.264821, -18.100205, -17.909165, + -17.684370, -17.557867, -17.490360, -17.417876, -17.349386, + -17.084441}; + double FREQLG10, WAVENO, EK, EPS, X; + int i; + + if(FREQ < 32033.214e0*CLIGHTcm) return 0; + + if(FREQ > 2.4*109722.267e0*CLIGHTcm) + { + WAVENO=FREQ/CLIGHTcm; + EK=(WAVENO-32033.214e0)/109722.267e0; + EPS=2.*(EK-2.612316e0)/0.00322e0; + return 0.008175e0*pow(484940./WAVENO ,2.71)*8.067e-18* + (EPS+76.21)*(EPS+76.21)/(1.+EPS*EPS); + } + + FREQLG10=log10(FREQ); + for(i=1; i<16; i++) if(FREQLG10 > FREQ1S[i]) break; + X=(FREQLG10-FREQ1S[i])/(FREQ1S[i-1]-FREQ1S[i])* + ( X1S[i-1]- X1S[i])+X1S[i]; + return pow10(X); +} + +double HE12s3S(double FREQ) +{ + static double FREQ3S[16]={ + 15.956523, 15.923736, 15.888271, 15.849649, 15.807255, + 15.760271, 15.707580, 15.647601, 15.577992, 15.495055, + 15.392451, 15.330345, 15.295609, 15.257851, 15.216496, + 15.061770}, + X3S[16]={ + -18.426022, -18.610700, -18.593051, -18.543304, -18.465513, + -18.378707, -18.278574, -18.164329, -18.033346, -17.882435, + -17.705542, -17.605584, -17.553459, -17.500667, -17.451318, + -17.266686}; + double FREQLG10, WAVENO, EK, EPS, X; + int i; + + if(FREQ < 38454.691*CLIGHTcm) return 0.; + + if(FREQ > 2.4*109722.267*CLIGHTcm) + { + WAVENO=FREQ/CLIGHTcm; + EK=(WAVENO-38454.691e0)/109722.267e0; + EPS=2.*(EK-2.47898e0)/0.000780e0; + return 0.01521e0*pow(470310.e0/WAVENO,3.12)* + 8.067e-18*(EPS-122.4e0)*(EPS-122.4e0)/(1.+EPS*EPS); + } + + FREQLG10=log10(FREQ); + for(i=1; i<16; i++) if(FREQLG10 > FREQ3S[i]) break; + X=(FREQLG10-FREQ3S[i])/(FREQ3S[i-1]-FREQ3S[i])* + ( X3S[i-1]- X3S[i])+X3S[i]; + return pow10(X); +} + +double HE12p1P( double FREQ) +{ + static double FREQ1P[16]={ + 15.939981, 15.905870, 15.868850, 15.828377, 15.783742, + 15.733988, 15.677787, 15.613218, 15.537343, 15.445346, + 15.328474, 15.255641, 15.214064, 15.168081, 15.116647, + 14.911002}, + X1P[16]={ + -18.798876, -19.685922, -20.011664, -20.143030, -20.091354, + -19.908333, -19.656788, -19.367745, -19.043016, -18.674484, + -18.240861, -17.989700, -17.852015, -17.702677, -17.525347, + -16.816344}; + double FREQLG10, WAVENO, X, EK, EPS1S, EPS1D; + int i; + + if(FREQ < 27175.76*CLIGHTcm) return 0; + + if(FREQ > 2.4*109722.267*CLIGHTcm) + { + WAVENO=FREQ/CLIGHTcm; + EK=(WAVENO-27175.76e0)/109722.267e0; + EPS1S=2.*(EK-2.446534e0)/0.01037e0; + EPS1D=2.*(EK-2.59427e0)/0.00538e0; + return 0.9487e-3*pow(466750./WAVENO, 3.69)*8.067e-18* + ((EPS1S-29.30)*(EPS1S-29.30)/(1.+EPS1S*EPS1S)+ + (EPS1D+172.4)*(EPS1D+172.4)/(1.+EPS1D*EPS1D)); + } + + FREQLG10=log10(FREQ); + for(i=1; i<16; i++) if(FREQLG10 > FREQ1P[i]) break; + X=(FREQLG10-FREQ1P[i])/(FREQ1P[i-1]-FREQ1P[i])* + ( X1P[i-1]- X1P[i])+X1P[i]; + return pow10(X); +} + +double HE12p3P(double FREQ) +{ + static double FREQ3P[16]={ + 15.943031, 15.909169, 15.872441, 15.832318, 15.788107, + 15.738880, 15.683351, 15.619667, 15.545012, 15.454805, + 15.340813, 15.270195, 15.230054, 15.185821, 15.136567, + 14.942557}, + X3P[16]={ + -19.791021, -19.697886, -19.591421, -19.471855, -19.337053, + -19.183958, -19.009750, -18.807990, -18.570571, -18.288361, + -17.943476, -17.738737, -17.624154, -17.497163, -17.403183, + -17.032999}; + double FREQLG10, X; + int i; + + if(FREQ < 29223.753*CLIGHTcm) return 0.; + FREQLG10=log10(FREQ); + for(i=1; i<16; i++) if(FREQLG10 > FREQ3P[i]) break; + X=(FREQLG10-FREQ3P[i])/(FREQ3P[i-1]-FREQ3P[i])* + ( X3P[i-1]- X3P[i])+X3P[i]; + return pow10(X); +} + +void HE1OP_new(double *ahe1, int iHe1, int iHe2) +{ + static double G[10]={1.,3.,1.,9.,3.,3.,1.,9.,20.,3.}, + HEFREQ[10]={5.945209e15,1.152844e15,.9603331e15, + .8761076e15,.8147104e15,.4519048e15,.4030971e15, + .3821191e15,.3660215e15,.3627891E15}, + CHI[10]={0.,19.819,20.615,20.964,21.217, + 22.718,22.920,23.006,23.073,23.086}; + double BOLT[10][MOSIZE], EXLIM[MOSIZE], TRANS[10], TRANS1S[10], + TRANSN[27], BOLTN[27][MOSIZE], BOLTEX[MOSIZE], + FREET[MOSIZE]; + double RYD, XR, XRLOG, FREQ3, FREQHE, ELIM, ZEFF2, CFREE, C, HE1, EX; + int J, N, IMIN, NMIN; + + RYD=109722.273*CLIGHTcm; + for(J=0; J=FREQHE) + { + ZEFF2=FREQHE/RYD; + TRANS[4]+=XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE=(ELIM-169087.e0)*CLIGHTcm; + } + if(FREQ>=FREQHE) + { + ZEFF2=FREQHE/RYD; + TRANS[3]+=XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE=(ELIM-166277.546e0)*CLIGHTcm; + } + if(FREQ>=FREQHE) + { + ZEFF2=FREQHE/RYD; + TRANS[2]+=XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE=(ELIM-159856.069e0)*CLIGHTcm; + } + if(FREQ=FREQHE) + { + ZEFF2=FREQHE/RYD; + TRANS[9]+=XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE=(ELIM-186101.e0)*CLIGHTcm; + } + if(FREQ>=FREQHE) + { + ZEFF2=FREQHE/RYD; + TRANS[8]+=XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE=(ELIM-185564.e0)*CLIGHTcm; + } + if(FREQ>=FREQHE) + { + ZEFF2=FREQHE/RYD; + TRANS[7]+=XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE=(ELIM-184864.e0)*CLIGHTcm; + } + if(FREQ>=FREQHE) + { + ZEFF2=FREQHE/RYD; + TRANS[6]+=XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE=(ELIM-183236.e0)*CLIGHTcm; + } + if(FREQ>=FREQHE) + { + ZEFF2=FREQHE/RYD; + TRANS[5]+=XKARZAS(FREQ, ZEFF2, 1, 0); + if(FREQ>=1.25408e16) + { + for(N=4; N<28; N++) + { + ZEFF2=4.e0-3.e0/(N*N); + TRANSN[N-1]=XKARZAS(FREQ, ZEFF2, 1, 0); + } + } + } +// printf("IMIN=%d, FREQ=%g\n",IMIN,FREQ); +// return; + for(J=0; J= 1.25408e16) + { + for(N=3; N<27; N++) HE1+=TRANSN[N]*BOLTN[N][J]; + } + ahe1[J]=(HE1+COULFF(J,1)*FREET[J]*CFREE)*STIM[J]; + } +} + +void HE2OP(double *ahe2, int iHe2, int iHe3) /* REQUIRES FUNCTIONS COULX AND COULFF */ +{ +/* FREQUENCIES ARE 4X HYDROGEN, CHI ARE FOR ION POT=54.403 */ + double HE2, C, CFREE, EX, FREQ3, BLTARG, BLTLOG, EXLLOG, + XRLOG; + double CONT[9], BOLT[MOSIZE][9], EXLIM[MOSIZE], FREET[MOSIZE], BOLTEX[MOSIZE]; + int J, N; + + for(J=0; J80.)?0.: + exp(-BLTARG)*2.*(N+1)*(N+1)*FRACT[J][iHe2]; + } + FREET[J]=XNE[J]*FRACT[J][iHe3]/sqrt(T[J])/RHO[J]; +/* XRLOG=log(TKEV[J]*(2/2/13.595)/RHO[J]); */ + XRLOG=log(TKEV[J]/13.595/RHO[J]); + BLTLOG=53.859/TKEV[J]-XRLOG; + BOLTEX[J]=(FRACT[J][iHe2]==0.0 || BLTLOG>80.)?0.: + FRACT[J][iHe2]*exp(-BLTLOG); + EXLLOG=54.403/TKEV[J]-XRLOG; + EXLIM[J]=(FRACT[J][iHe2]==0.0 || EXLLOG>80.)?0.: + FRACT[J][iHe2]*exp(-EXLLOG); + } +// for(N=0; N<9; N++) CONT[N]=COULX(N, FREQ, 2.); + for(N=0; N<9; N++) CONT[N]=XKARZAS(FREQ, 4.e0, N+1, N+1); + FREQ3=(FREQ*1.e-05); FREQ3=FREQ3*FREQ3*FREQ3; + CFREE=3.6919e-07/FREQ3*4.; + C=2.815e14*2.*2./FREQ3; + for(J=0; J=2.7254e15) X1100=SEATON(2.7254e15,1.219e-17,2.0,3.317); + if(FREQ>=2.4196e15) X1240=SEATON(2.4196e15,1.030e-17,1.5,2.789); + if(FREQ>=2.0761e15) X1444=SEATON(2.0761e15,9.590e-18,1.5,3.501); + return X1100*9.+X1240*C1240+X1444*C1444; +} + +double C1OP_new(int J) /* Cross-section */ +{ /* This routine is based on R.L. Kurucz Atlas12 */ + static double ELEV[25]={79314.86, 78731.27, 78529.62, 78309.76, 78226.35, + 77679.82, 73975.91, 72610.72, 71374.90, 70743.95, + 69722.00, 68856.33, 61981.82, 60373.00, 21648.01, + 10192.63, 43.42, 16.42, 0.00,119878.00, + 105798.70, 97878.00, 75254.93, 64088.85, 33735.20}, + GLEV[25]={9.,3.,7.,15.,21.,5.,1.,5.,9.,3.,15.,3.,3.,9.,1.,5.,5., + 3.,1.,3.,3.,5.,12.,15.,5.}, RYD=109732.298; + double BOLT[25], X[25], Z, FREQ3, Z2FREQ, ZEFF2, ELIM, HCKT, WAVENO; + double A, B, EPS, XS0, XS1, XD0, XD1, XD2, GFACTOR, H; + int i, DEGEN; + + HCKT=HKT[J]*CLIGHTcm; + for(i=0; i<25; i++) + { + BOLT[i]=GLEV[i]*exp(-ELEV[i]*HCKT); + X[i]=0.; + } + WAVENO=FREQ/CLIGHTcm; + Z=1.; + FREQ3=2.815e29/FREQ/FREQ/FREQ*Z*Z*Z*Z; + Z2FREQ=1.e20*FREQ/(Z*Z); +// ELIM=90820.42 +// C II 2P average + ELIM=90862.70; + while(1) + { +// 2s2 2p3d 3P +// ELEV=79314.86 + if(WAVENOFREQMG[N]) break; + D=(FREQLG-FLOG[N])/(FLOG[N+1]-FLOG[N]); + if(N>1) N=2*N-1; + D1=1.0-D; + XWL1=PEACH[N+1][NT-1]*D+PEACH[N][NT-1]*D1; + XWL2=PEACH[N+1][NT ]*D+PEACH[N][NT ]*D1; + return exp(XWL1*(1.0-DT)+XWL2*DT); +} + +double MG1OP_new(int J) /* Cross-section */ +{ /* This routine is based on R.L. Kurucz Atlas12 */ + static double ELEV[15]={54676.710, 54676.438, 54192.284, 53134.642, 49346.729, + 47957.034, 47847.797, 46403.065, 43503.333, 41197.043, + 35051.264, 21919.178, 21870.464, 21850.405, 0.}; + static double GLEV[15]={21.,7.,15.,5.,3.,15.,9.,5.,1.,3.,3.,5.,3.,1.,1.}; + static double RYD=109732.298e0, ELIM=61671.02e0, Z=1., GFACTOR=2.; + double BOLT[15], X[15], FREQ3, WAVENO, H, HCKT, ZEFF2; + int i; + + HCKT=HKT[J]*CLIGHTcm; + for(i=0; i<15; i++) + { + BOLT[i]=GLEV[i]*exp(-ELEV[i]*HCKT); + X[i]=0.; + } + FREQ3=2.815e29/FREQ/FREQ/FREQ*Z*Z*Z*Z; + WAVENO=FREQ/CLIGHTcm; + +// 3s4f 3F +// ELEV=54676.710 + if(WAVENO=1.443e15)? 2.1e-17*pow(1.443e15/FREQ,3.)*6:0.; +} + +double AL1OP_new(int J) /* Cross-section */ +{ /* This routine is based on R.L. Kurucz Atlas12 */ + double ELIM, WAVENO, F1, F2, al1op; + + WAVENO=FREQ/CLIGHTcm; + ELIM=48278.37e0; + + if(WAVENO<(ELIM-112.061e0)) + { + al1op=0.; + } + else if(WAVENO>=(ELIM-112.061e0) && WAVENOFREQSI[N]) break; + D=(FREQLG-FLOG[N])/(FLOG[N+1]-FLOG[N]); + if(N>1) N=2*N-1; + DD=1.-D; + XWL1=PEACH[N+1][NT-1]*D+PEACH[N][NT-1]*DD; + XWL2=PEACH[N+1][NT ]*D+PEACH[N][NT ]*DD; + return exp(-(XWL1*(1.-DT)+XWL2*DT))*9.; +} + +double SI1OP_new(int J) /* Cross-section */ +{ /* This routine is based on R.L. Kurucz Atlas12 */ + static double ELEV[33]={ + 59962.284, 59100., 59077.112, 58893.40, 58801.529, + 58777., 57488.974, 56503.346, 54225.621, 53387.34, + 53362.24, 51612.012, 50533.424, 50189.389, 49965.894, + 49399.670, 49128.131, 48161.459, 47351.554, 47284.061, + 40991.884, 39859.920, 15394.370, 6298.850, 223.157, + 77.115, 0.000, 94000., 79664.0, 72000., + 56698.738, 45303.310, 33326.053}; + static double GLEV[33]={ + 9.,56.,15.,7.,3.,28.,21.,5.,15.,3.,7.,1.,9.,5.,21., + 3.,9.,15.,5.,3.,3.,9.,1.,5.,5.,3.,1.,3.,3.,5.,12.,15.,5.}; + double BOLT[33], X[33], HCKT, FREQ3, WAVENO, ELIM, RYD, ZEFF2, EPS, RESON1, + DEGEN, GFACTOR, aSi1op; + int I; + + HCKT=HKT[J]*CLIGHTcm; + FREQ3=2.815E29/FREQ/FREQ/FREQ; + WAVENO=FREQ/CLIGHTcm; + RYD=109732.298e0; + + for(I=0; I<33; I++) + { + BOLT[I]=GLEV[I]*exp(-ELEV[I]*HCKT); + X[I]=0.; + } + + while(1) + { +//Si II 3s2 3p 2P average + ELIM=65939.18e0; + +// 3s2 3p4d 3P +// ELEV=59962.284 + if(WAVENOWN0+WNSTEP*(n_WN-1)) return 0.; + i_wn=(WAVENO-WN0)/WNSTEP; + FACTOR=(WAVENO-WN0-i_wn*WNSTEP)/WNSTEP; + fe1op=0.e0; + for(i_en=0; i_en=105) return 0.; + if(T[J]>=9000.) return 0.; + + EN=N*0.1; + for(IT=0; IT<15; IT++) + CROSSCHT[IT]=CROSSCH[N-1][IT]+(CROSSCH[N][IT]-CROSSCH[N-1][IT])*(EVOLT-EN)/0.1; + IT=(T[J]-2000.)/500.; + IT=max(IT,0); + TN=(IT+1)*500.+1500.; + CHop=pow10(CROSSCHT[IT]+(CROSSCHT[IT+1]-CROSSCHT[IT])*(T[J]-TN)/500.); + return CHop*PARTITION_FUNCTIONS[J][IXCH]; +} + +double NHOP(int J) /* Cross-sections of Fe 1 photoionization time */ +{ /* This routine is based on data provided by Phillip Stancil */ + static double WL0, WLSTEP; + static int n_WL=4701, n_Temp=15, first=1; + static float T_TBL[15]; + static double GCROSS[4701][15][3]; + double WAVE, factor_wl, factor_temp, f1, f2, NHop; + int i_wl, i_temp, i; + + if(first) + { + char path[512]; + FILE *NHop_data; + int headlen, n_etrans, ii; + char head[2048]; + float gauss_fwhm; + + strncpy(path, PATH, PATHLEN+1); + strncat(path, "NH_Stancil2018.dat.INTEL", strlen("NH_Stancil2018.dat.INTEL")+1); + NHop_data=fopen(path, "rb"); + + i=fread(&headlen, sizeof(int), 1, NHop_data); + if(change_byte_order) headlen=*(int *)ByteSwap((char *)&headlen, 4); + + i=fread(head, 1, headlen, NHop_data); + + i=fread(&gauss_fwhm, sizeof(float), 1, NHop_data); + if(change_byte_order) gauss_fwhm=*(float *)ByteSwap((char *)&gauss_fwhm, 4); + + i=fread(&n_etrans, sizeof(int), 1, NHop_data); + if(change_byte_order) n_etrans=*(int *)ByteSwap((char *)&n_etrans, 4); + + i=fread(&n_Temp, sizeof(int), 1, NHop_data); + if(change_byte_order) n_Temp=*(int *)ByteSwap((char *)&n_Temp, 4); + + i=fread(&n_WL, sizeof(int), 1, NHop_data); + if(change_byte_order) n_WL=*(int *)ByteSwap((char *)&n_WL, 4); + + i=fread(&WL0, sizeof(double), 1, NHop_data); + if(change_byte_order) WL0=*(double *)ByteSwap((char *)&WL0, 8); + + i=fread(&WLSTEP, sizeof(double), 1, NHop_data); + if(change_byte_order) WLSTEP=*(double *)ByteSwap((char *)&WLSTEP, 8); + + i=fread(T_TBL, sizeof(float), n_Temp, NHop_data); + if(change_byte_order) + { + for(i_temp=0; i_tempWL0+WLSTEP*(n_WL-1)) return 0.; + if(T[J]T_TBL[n_Temp-1]) return 0.; + + i_wl=(WAVE-WL0)/WLSTEP; + factor_wl=(WAVE-WL0-i_wl*WLSTEP)/WLSTEP; + + for(i_temp=0; i_tempT[J]) break; + factor_temp=(T[J]-T_TBL[i_temp])/(T_TBL[i_temp+1]-T_TBL[i_temp]); + + f1=(GCROSS[i_wl ][i_temp+1][0]-GCROSS[i_wl ][i_temp][0])*factor_temp+GCROSS[i_wl ][i_temp][0]; + f2=(GCROSS[i_wl+1][i_temp+1][0]-GCROSS[i_wl+1][i_temp][0])*factor_temp+GCROSS[i_wl+1][i_temp][0]; + NHop=(f2-f1)*factor_wl+f1; + + f1=(GCROSS[i_wl ][i_temp+1][1]-GCROSS[i_wl ][i_temp][1])*factor_temp+GCROSS[i_wl ][i_temp][1]; + f2=(GCROSS[i_wl+1][i_temp+1][1]-GCROSS[i_wl+1][i_temp][1])*factor_temp+GCROSS[i_wl+1][i_temp][1]; + NHop+=(f2-f1)*factor_wl+f1; + + factor_temp=(1./T[J]-1./T_TBL[i_temp])/(1./T_TBL[i_temp+1]-1./T_TBL[i_temp]); + f1=(GCROSS[i_wl ][i_temp+1][2]-GCROSS[i_wl ][i_temp][2])*factor_temp+GCROSS[i_wl ][i_temp][2]; + f2=(GCROSS[i_wl+1][i_temp+1][2]-GCROSS[i_wl+1][i_temp][2])*factor_temp+GCROSS[i_wl+1][i_temp][2]; + NHop+=pow10((f2-f1)*factor_wl+f1); + + return NHop*PARTITION_FUNCTIONS[J][IXNH]; +} + +double OHOP(int J) +{ + static double CROSSOH[130][15]= + {{-30.855,-29.121,-27.976,-27.166,-26.566,-26.106,-25.742, // 2.1 + -25.448,-25.207,-25.006,-24.836,-24.691,-24.566,-24.457,-24.363}, // 2.1 + {-30.494,-28.760,-27.615,-26.806,-26.206,-25.745,-25.381, // 2.2 + -25.088,-24.846,-24.645,-24.475,-24.330,-24.205,-24.097,-24.002}, // 2.2 + {-30.157,-28.425,-27.280,-26.472,-25.872,-25.411,-25.048, // 2.3 + -24.754,-24.513,-24.312,-24.142,-23.997,-23.872,-23.764,-23.669}, // 2.3 + {-29.848,-28.117,-26.974,-26.165,-25.566,-25.105,-24.742, // 2.4 + -24.448,-24.207,-24.006,-23.836,-23.692,-23.567,-23.458,-23.364}, // 2.4 + {-29.567,-27.837,-26.693,-25.885,-25.286,-24.826,-24.462, // 2.5 + -24.169,-23.928,-23.727,-23.557,-23.412,-23.287,-23.179,-23.084}, // 2.5 + {-29.307,-27.578,-26.436,-25.628,-25.029,-24.569,-24.205, // 2.6 + -23.912,-23.671,-23.470,-23.300,-23.155,-23.031,-22.922,-22.828}, // 2.6 + {-29.068,-27.341,-26.199,-25.391,-24.792,-24.332,-23.969, // 2.7 + -23.676,-23.435,-23.234,-23.064,-22.920,-22.795,-22.687,-22.592}, // 2.7 + {-28.820,-27.115,-25.978,-25.172,-24.574,-24.115,-23.752, // 2.8 + -23.459,-23.218,-23.017,-22.848,-22.703,-22.579,-22.470,-22.376}, // 2.8 + {-28.540,-26.891,-25.768,-24.968,-24.372,-23.914,-23.552, // 2.9 + -23.259,-23.019,-22.818,-22.649,-22.504,-22.380,-22.272,-22.177}, // 2.9 + {-28.275,-26.681,-25.574,-24.779,-24.186,-23.729,-23.368, // 3.0 + -23.076,-22.836,-22.636,-22.467,-22.322,-22.198,-22.090,-21.996}, // 3.0 + {-27.993,-26.470,-25.388,-24.602,-24.014,-23.560,-23.200, // 3.1 + -22.909,-22.669,-22.470,-22.301,-22.157,-22.033,-21.925,-21.831}, // 3.1 + {-27.698,-26.252,-25.204,-24.433,-23.851,-23.401,-23.043, // 3.2 + -22.754,-22.515,-22.316,-22.148,-22.005,-21.881,-21.773,-21.679}, // 3.2 + {-27.398,-26.026,-25.019,-24.267,-23.696,-23.251,-22.896, // 3.3 + -22.609,-22.372,-22.174,-22.007,-21.864,-21.741,-21.634,-21.540}, // 3.3 + {-27.100,-25.791,-24.828,-24.102,-23.543,-23.106,-22.756, // 3.4 + -22.472,-22.238,-22.041,-21.875,-21.733,-21.611,-21.504,-21.411}, // 3.4 + {-26.807,-25.549,-24.631,-23.933,-23.391,-22.964,-22.621, // 3.5 + -22.341,-22.109,-21.915,-21.751,-21.610,-21.488,-21.383,-21.290}, // 3.5 + {-26.531,-25.310,-24.431,-23.761,-23.238,-22.823,-22.488, // 3.6 + -22.214,-21.986,-21.795,-21.633,-21.494,-21.374,-21.269,-21.178}, // 3.6 + {-26.239,-25.066,-24.225,-23.585,-23.082,-22.681,-22.356, // 3.7 + -22.089,-21.866,-21.679,-21.520,-21.383,-21.265,-21.162,-21.072}, // 3.7 + {-25.945,-24.824,-24.017,-23.405,-22.923,-22.538,-22.223, // 3.8 + -21.964,-21.748,-21.565,-21.410,-21.276,-21.160,-21.059,-20.970}, // 3.8 + {-25.663,-24.587,-23.810,-23.222,-22.761,-22.391,-22.088, // 3.9 + -21.838,-21.629,-21.452,-21.300,-21.170,-21.057,-20.958,-20.872}, // 3.9 + {-25.372,-24.350,-23.603,-23.038,-22.596,-22.241,-21.950, // 4.0 + -21.710,-21.508,-21.337,-21.190,-21.064,-20.954,-20.858,-20.774}, // 4.0 + {-25.076,-24.111,-23.396,-22.853,-22.429,-22.088,-21.809, // 4.1 + -21.578,-21.384,-21.220,-21.078,-20.957,-20.851,-20.758,-20.676}, // 4.1 + {-24.779,-23.870,-23.189,-22.669,-22.261,-21.934,-21.667, // 4.2 + -21.445,-21.259,-21.101,-20.965,-20.848,-20.746,-20.656,-20.578}, // 4.2 + {-24.486,-23.629,-22.983,-22.486,-22.095,-21.781,-21.524, // 4.3 + -21.311,-21.132,-20.980,-20.850,-20.737,-20.639,-20.553,-20.478}, // 4.3 + {-24.183,-23.382,-22.774,-22.302,-21.928,-21.627,-21.381, // 4.4 + -21.177,-21.005,-20.859,-20.734,-20.625,-20.531,-20.449,-20.376}, // 4.4 + {-23.867,-23.127,-22.561,-22.116,-21.761,-21.474,-21.238, // 4.5 + -21.043,-20.878,-20.738,-20.617,-20.513,-20.423,-20.344,-20.274}, // 4.5 + {-23.538,-22.862,-22.340,-21.926,-21.592,-21.320,-21.096, // 4.6 + -20.909,-20.751,-20.617,-20.502,-20.402,-20.315,-20.239,-20.172}, // 4.6 + 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{-17.462,-17.476,-17.489,-17.500,-17.511,-17.521,-17.531, //12.4 + -17.541,-17.550,-17.559,-17.569,-17.578,-17.587,-17.595,-17.604}, //12.4 + {-17.567,-17.581,-17.592,-17.603,-17.613,-17.623,-17.632, //12.5 + -17.641,-17.651,-17.660,-17.669,-17.678,-17.686,-17.695,-17.704}, //12.5 + {-17.689,-17.701,-17.712,-17.722,-17.732,-17.741,-17.750, //12.6 + -17.759,-17.768,-17.777,-17.786,-17.795,-17.803,-17.812,-17.821}, //12.6 + {-17.829,-17.840,-17.851,-17.860,-17.869,-17.878,-17.887, //12.7 + -17.896,-17.904,-17.913,-17.922,-17.930,-17.939,-17.948,-17.956}, //12.7 + {-17.988,-18.000,-18.010,-18.019,-18.028,-18.036,-18.045, //12.8 + -18.053,-18.062,-18.070,-18.079,-18.087,-18.096,-18.104,-18.112}, //12.8 + {-18.171,-18.183,-18.192,-18.201,-18.210,-18.218,-18.227, //12.9 + -18.235,-18.243,-18.252,-18.260,-18.268,-18.277,-18.285,-18.293}, //12.9 + {-18.381,-18.393,-18.403,-18.413,-18.422,-18.430,-18.438, //13.0 + -18.447,-18.455,-18.463,-18.471,-18.479,-18.487,-18.495,-18.503}, //13.0 + {-18.625,-18.638,-18.650,-18.660,-18.669,-18.678,-18.687, //13.1 + -18.695,-18.703,-18.711,-18.719,-18.726,-18.734,-18.742,-18.750}, //13.1 + {-18.912,-18.929,-18.943,-18.955,-18.966,-18.975,-18.984, //13.2 + -18.993,-19.001,-19.008,-19.016,-19.023,-19.031,-19.038,-19.045}, //13.2 + {-19.260,-19.283,-19.303,-19.320,-19.333,-19.345,-19.355, //13.3 + -19.364,-19.372,-19.380,-19.387,-19.394,-19.400,-19.407,-19.413}, //13.3 + {-19.704,-19.740,-19.771,-19.796,-19.816,-19.832,-19.845, //13.4 + -19.855,-19.863,-19.870,-19.876,-19.882,-19.887,-19.892,-19.897}, //13.4 + {-20.339,-20.386,-20.424,-20.454,-20.476,-20.492,-20.502, //13.5 + -20.509,-20.513,-20.516,-20.518,-20.520,-20.521,-20.523,-20.524}, //13.5 + {-21.052,-21.075,-21.093,-21.105,-21.114,-21.120,-21.123, //13.6 + -21.125,-21.126,-21.127,-21.128,-21.130,-21.131,-21.133,-21.135}, //13.6 + {-21.174,-21.203,-21.230,-21.255,-21.278,-21.299,-21.320, //13.7 + -21.339,-21.357,-21.375,-21.392,-21.408,-21.424,-21.439,-21.454}, //13.7 + {-21.285,-21.317,-21.346,-21.372,-21.395,-21.416,-21.435, //13.8 + -21.452,-21.468,-21.483,-21.497,-21.511,-21.524,-21.536,-21.548}, //13.8 + {-21.396,-21.429,-21.459,-21.486,-21.511,-21.532,-21.551, //13.9 + -21.569,-21.585,-21.600,-21.614,-21.627,-21.640,-21.652,-21.663}, //13.9 + {-21.516,-21.549,-21.580,-21.609,-21.635,-21.658,-21.678, //14.0 + -21.696,-21.713,-21.728,-21.742,-21.755,-21.767,-21.779,-21.790}, //14.0 + {-21.651,-21.681,-21.711,-21.738,-21.763,-21.785,-21.804, //14.1 + -21.821,-21.837,-21.851,-21.864,-21.876,-21.887,-21.898,-21.908}, //14.1 + {-21.810,-21.831,-21.853,-21.874,-21.893,-21.910,-21.925, //14.2 + -21.938,-21.950,-21.961,-21.971,-21.980,-21.989,-21.998,-22.006}, //14.2 + {-22.009,-22.016,-22.026,-22.037,-22.048,-22.058,-22.066, //14.3 + -22.074,-22.081,-22.088,-22.094,-22.099,-22.105,-22.111,-22.117}, //14.3 + {-22.353,-22.317,-22.296,-22.284,-22.276,-22.270,-22.266, //14.4 + -22.262,-22.260,-22.258,-22.257,-22.257,-22.257,-22.258,-22.259}, //14.4 + {-22.705,-22.609,-22.552,-22.515,-22.488,-22.468,-22.451, //14.5 + 5-22.438,-22.427,-22.418,-22.410,-22.405,-22.400,-22.397,-22.395}, //14.5 + {-22.889,-22.791,-22.731,-22.690,-22.659,-22.634,-22.612, //14.6 + -22.594,-22.579,-22.566,-22.555,-22.546,-22.539,-22.533,-22.528}, //14.6 + {-23.211,-23.109,-23.041,-22.989,-22.945,-22.906,-22.872, //14.7 + -22.842,-22.816,-22.793,-22.774,-22.757,-22.743,-22.732,-22.722}, //14.7 + {-25.312,-24.669,-24.250,-23.959,-23.746,-23.587,-23.463, //14.8 + -23.366,-23.288,-23.225,-23.173,-23.131,-23.095,-23.066,-23.041}, //14.8 + {-25.394,-24.752,-24.333,-24.041,-23.829,-23.669,-23.546, //14.9 + -23.449,-23.371,-23.308,-23.256,-23.214,-23.178,-23.149,-23.124}, //14.9 + {-25.430,-24.787,-24.369,-24.077,-23.865,-23.705,-23.582, //15.0 + -23.484,-23.407,-23.344,-23.292,-23.249,-23.214,-23.185,-23.160}}; //15.0 + + double WAVENO, EVOLT, EN, TN, CROSSOHT[15], OHop; + int N, IT; + + WAVENO=FREQ/CLIGHTcm; + EVOLT=WAVENO/8065.479e0; + N=EVOLT*10.-20.; + if(N<=0 || N>=130) return 0.; + if(T[J]>=9000.) return 0.; + + EN=N*0.1+2.; + for(IT=0; IT<15; IT++) + CROSSOHT[IT]=CROSSOH[N-1][IT]+(CROSSOH[N][IT]-CROSSOH[N-1][IT])*(EVOLT-EN)/0.1; + IT=(T[J]-2000.)/500.; + IT=max(IT,0); + TN=(IT+1)*500.+1500.; + OHop=pow10(CROSSOHT[IT]+(CROSSOHT[IT+1]-CROSSOHT[IT])*(T[J]-TN)/500.); + return OHop*PARTITION_FUNCTIONS[J][IXOH]; +} + +void COOLOP(double *acool) /* Si1, Mg1, Al1, C1, Fe1 */ +{ +/* + double *XNFPC, *XNFPMG, *XNFPAL, *XNFPSI, *XNFPFE; +*/ +// double C1OP(int), MG1OP(int), AL1OP(int), SI1OP(int), FE1OP(int); +// double C1OP_new(int), MG1OP_new(int); + int J; + +//printf("PATHLEN=%d\n",PATHLEN); + if(PATHLEN>0) + { + for(J=0; J=3.517915e15) X853=SEATON(3.517915e15,1.142e-17,2.0,4.29); + if(FREQ>=2.941534e15) X1020=SEATON(2.941534e15,4.410e-18,1.5,3.85); + if(FREQ>=2.653317e15) X1130=SEATON(2.653317e15,4.200e-18,1.5,4.34); + return X853*4.+X1020*C1020+X1130*C1130; +} + +double O1OP(int J) /* CROSS-SECTION TIMES PARTITION FUNCTION */ +{ + return (FREQ>=3.28805e15)? 9.*SEATON(3.28805e15,2.94e-18,1.,2.66):0; +} + +double MG2OP(int J) /* CROSS-SECTION TIMES PARTITION FUNCTION */ +{ + double C1169, X1169, X824, XXX; + + C1169=6.*exp(-4.43/TKEV[J]); + X1169=0.; X824=0.; + + if(FREQ>=3.635492E15) X824=SEATON(3.635492E15,1.40E-19,4.,6.7); + if(FREQ>=2.564306E15) + { + XXX=(2.564306E15/FREQ); XXX=XXX*XXX*XXX; X1169=5.11E-19*XXX; + } + return X824*2.+X1169*C1169; +} + +double SI2OP(int J) /* CROSS-SECTION TIMES THE PARTITION FUNCTION */ +{ + static double PEACH[14][6]= +/* 10000 12000 14000 16000 18000 20000 WAVE(A) */ + {{-43.8941, -43.8941, -43.8941, -43.8941, -43.8941, -43.8941},/* 500 */ + {-42.2444, -42.2444, -42.2444, -42.2444, -42.2444, -42.2444},/* 600 */ + {-40.6054, -40.6054, -40.6054, -40.6054, -40.6054, -40.6054},/* 759 */ + {-54.2389, -52.2906, -50.8799, -49.8033, -48.9485, -48.2490},/* 760 */ + {-50.4108, -48.4892, -47.1090, -46.0672, -45.2510, -44.5933},/* 1905 */ + {-52.0936, -50.0741, -48.5999, -47.4676, -46.5649, -45.8246},/* 1906 */ + {-51.9548, -49.9371, -48.4647, -47.3340, -46.4333, -45.6947},/* 1975 */ + {-54.2407, -51.7319, -49.9178, -48.5395, -47.4529, -46.5709},/* 1976 */ + {-52.7355, -50.2218, -48.4059, -47.0267, -45.9402, -45.0592},/* 3245 */ + {-53.5387, -50.9189, -49.0200, -47.5750, -46.4341, -45.5082},/* 3246 */ + {-53.2417, -50.6234, -48.7252, -47.2810, -46.1410, -45.2153},/* 3576 */ + {-53.5097, -50.8535, -48.9263, -47.4586, -46.2994, -45.3581},/* 3577 */ + {-54.0561, -51.2365, -49.1980, -47.6497, -46.4302, -45.4414},/* 3900 */ + {-53.8469, -51.0256, -48.9860, -47.4368, -46.2162, -45.2266}};/* 4200 */ + static double FREQSI[7]={4.9965417e15,3.9466738e15,1.5736321e15, + 1.5171539e15,9.2378947e14,8.3825004e14, + 7.6869872e14}; +/* 2P,2D,2P,2D,2P */ + static double FLOG[9]={36.32984,36.14752,35.91165,34.99216,34.95561, + 34.45941,34.36234,34.27572,34.20161}; + static double TLG[6]={9.21034,9.39266,9.54681,9.68034,9.79813,9.90349}; + double DT, D, D1, XWL1, XWL2; + int NT, N; + + NT=min(5,(int)floor(T[J]/2000.)-4); if(NT<1) NT=1; + DT=(TLOG[J]-TLG[NT-1])/(TLG[NT]-TLG[NT-1]); + for(N=0; N<7; N++) if(FREQ>FREQSI[N]) break; + D=(FREQLG-FLOG[N])/(FLOG[N+1]-FLOG[N]); +/* 24-11-2009 Eric Stempels noted a bug when porting this subroutine from FORTRAN + The checks below should be against 1 and 13 and not 2 and 14 as N is smaller + by one compared to it FOTRAN counterpart */ + if(N>1) N=2*N-2; + if(N==13) N=12; + D1=1.-D; + XWL1=PEACH[N+1][NT-1]*D+PEACH[N][NT-1]*D1; + XWL2=PEACH[N+1][NT ]*D+PEACH[N][NT ]*D1; + return exp(XWL1*(1.-DT)+XWL2*DT)*6.; +} + +double CA2OP(int J) /* CROSS-SECTION TIMES THE PARTITION FUNCTION */ +{ + double C1218, C1420, X1218, X1420, X1044, XXX; + + C1218=10.*exp(-1.697/TKEV[J]); + C1420=6.*exp(-3.142/TKEV[J]); + X1044=0.; X1218=0.; X1420=0.; + if(FREQ>=2.870454e15) + { + XXX=(2.870454e15/FREQ); XXX=XXX*XXX*XXX; X1044=1.08e-19*XXX; + } + if(FREQ>=2.460127e15) X1218=1.64e-17*sqrt(2.460127e15/FREQ); + if(FREQ>=2.110779e15) X1420=SEATON(2.110779e15,4.13e-18,3.,0.69); + return X1044+X1218*C1218+X1420*C1420; +} + +void LUKEOP(double *aluke) /* SI2,MG2,CA2,N1,O1 */ +{ +// double N1OP(int), O1OP(int), MG2OP(int), SI2OP(int), CA2OP(int); + int J; + + for(J=0; Jahot[J]/100.) ahot[J]+=XX/exp(A[L+5]/TKEV[J]); + } + } + for(J=0; J3) + { + species=(IDL_STRING *)arg[3]; + key=0; + if(n==5) + { + a4=(IDL_STRING *)arg[4]; + if(!strncmp(a4->s, "new", a4->slen)) key=1; + if(!strncmp(a4->s, "old", a4->slen)) key=2; + if(!strncmp(a4->s, "fraction", a4->slen)) key=3; + } + if(!strcmp(species->s, "C1")) + { + switch(key) + { + case 0: for(i=0; is, "Mg1")) + { + switch(key) + { + case 0: for(i=0; is, "Al1")) + { + switch(key) + { + case 0: for(i=0; is, "Si1")) + { + switch(key) + { + case 0: for(i=0; is, "Fe1")) + { + switch(key) + { + case 0: for(i=0; is, "CH")) + { + switch(key) + { + case 0: for(i=0; is, "NH")) + { + switch(key) + { + case 0: for(i=0; is, "OH")) + { + switch(key) + { + case 0: for(i=0; is); + return result; + } + } + else + { + for(i=0; i3) + { + species=(IDL_STRING *)arg[3]; + if(!strcmp(species->s, "N1")) + { + for(i=0; is, "O1")) + { + for(i=0; is, "Mg2")) + { + for(i=0; is, "Si2")) + { + for(i=0; is, "Ca2")) + { + for(i=0; is); + return result; + } + } + else + { + for(i=0; i=POTION[SPINDEX[LINE]]) + { + if(!OPEN) + { + file12=fopen("syntherr.log", "wt"); + if(file12!=NULL) OPEN=1; + if(OPEN) fprintf(file12,"Lines are numbered from 0\n"); + } + AUTOION[LINE]=1; + if(GAMQST[LINE]>0.0 && GAMVW[LINE]>0.0) + { + if(OPEN) fprintf(file12, "Autoionizing line \'%s\' #%d will be computed\n", + strtrim(Terminator(SPLIST+8*SPINDEX[LINE], 8)), LINE); + } + else + { + if(OPEN) fprintf(file12, "Autoionizing line \'%s\' #%d will not be computed\n", + strtrim(Terminator(SPLIST+8*SPINDEX[LINE], 8)), LINE); + MARK[LINE]=2; + } + } + } + if(OPEN) fclose(file12); + +/* IF YOU EVER REMEMBER SOMETHING THAT CAN BE PRECALCULATED, + JUST PUT IT IN HERE!!! */ + +} + +extern "C" char const * SME_DLL Ionization(int n, void *arg[]) +{ +/* + Interface routine between the C++ part of SME the FORTRAN 77 code + eosmag that solves the equation of molecular equilibrium. All it does + is to compile the list of species from the line list, pass them to + the eqcount subroutine in eosmag. eqcount counts the number of + different species N_SPLIST including the basic set defined in eosmag. + ESO_count_species then allocates the arrays SPLIST[N_SPLIST] and + SPINDEX[NLINES] +*/ + + int LINE; + char *species_list; + int i, NITER, nelem, eos_mode, pf_mode, j; + int use_electron_density_from_EOS, use_particle_density_from_EOS, + use_gas_density_from_EOS; + short switches; + char *c, tmpname[13]; + float xna, xne, TEMP, XNATOM, XNELEC, XNA_estim, XNE_estim, RHO_estim, + Pgas,Pelec, max_Ne_err; + int dump01, dump02, return_pfs, return1, return2, return3, i_max_Ne_err; + + if(!flagMODEL) {strncpy(result, "Model atmosphere not set", 511); return result;} + if(!flagABUND) {strncpy(result, "Abundances not set", 511); return result;} + if(!flagLINELIST) {strncpy(result, "No line list set yet", 511); return result;} + if(SPLIST!=NULL) FREE(SPLIST); + + species_list=NULL; +// species_list=(char *)calloc(NLINES, 8); + CALLOC(species_list, NLINES*8, char); + if(species_list==NULL) + { + strncpy(result, "No enough space in EOS_count_species", 511); return result; + } + +/* The only allowed argument in call to Ionization contains switches + indicating that electron and/or particle density + must be substituted with number densities computed by EOS*/ + if(n>0) + { + switches=*(short *)arg[0]; + use_particle_density_from_EOS=(switches&0x01); + use_electron_density_from_EOS=(switches&0x02); + use_gas_density_from_EOS =(switches&0x04); + dump01 =(switches&0x08); + dump02 =(switches&0x10); + return_pfs =(switches&0x20); +// return1 =(switches&0x20); +// return2 =(switches&0x40); +// return3 =(switches&0x80); + } + else + { + use_particle_density_from_EOS=0; + use_electron_density_from_EOS=0; + use_gas_density_from_EOS =0; + dump01 =0; + dump02 =0; + return_pfs =0; +// return1 =0; +// return2 =0; +// return3 =0; + } + + for(LINE=0; LINEmax_Ne_err) + { + i_max_Ne_err=i; + max_Ne_err=fabs(XNE[i]-XNE_estim)/XNE[i]; + } +// if(i==NRHOX-19 && return1) +// { +// strncpy(result, "Ionization: debug return1", 511); +// return result; +// } +// if(i==NRHOX-18 && return2) +// { +// strncpy(result, "Ionization: debug return2", 511); +// return result; +// } +// if(i==NRHOX-17 && return3) +// { +// strncpy(result, "Ionization: debug return3", 511); +// return result; +// } + H1FRACT[i] =FRACT[i][IXH1 ]*PARTITION_FUNCTIONS[i][IXH1 ]; + HE1FRACT[i] =FRACT[i][IXHE1]*PARTITION_FUNCTIONS[i][IXHE1]; + H2molFRACT[i]=FRACT[i][IXH2mol]*PARTITION_FUNCTIONS[i][IXH2mol]; +// eqstat_(pf_mode, TEMP, Pgas, Pelec, ABUND+1, ELEMEN+1, AMASS+1, +// nelem, SPINDEX, SPLIST, PARTITION_FUNCTIONS[i], POTION, MOLWEIGHT, +// H1FRACT[i], HE1FRACT[i], NLINES, N_SPLIST, +// XNE_estim, XNA_estim, RHO_estim, NITER, 3, 8); +// printf("T, Hpf= %12g %12g\n", TEMP, PARTITION_FUNCTIONS[i][0]); +// eqstat_(eos_mode, TEMP, Pgas, Pelec, ABUND+1, ELEMEN+1, AMASS+1, +// nelem, SPINDEX, SPLIST, FRACT[i], POTION, MOLWEIGHT, +// H1FRACT[i], HE1FRACT[i], NLINES, N_SPLIST, +// XNE_estim, XNA_estim, RHO_estim, NITER, 3, 8); +// TEMP=T[i]; XNELEC=XNE[i]; XNATOM=XNA[i]; +// eqstat_(pf_mode, TEMP, XNATOM, XNELEC, ABUND+1, ELEMEN+1, AMASS+1, +// nelem, SPINDEX, SPLIST, PARTITION_FUNCTIONS[i], POTION, MOLWEIGHT, +// H1FRACT[i], HE1FRACT[i], NLINES, N_SPLIST, +// XNE_estim, XNA_estim, RHO_estim, NITER, 3, 8); +// eqstat_(eos_mode, TEMP, XNATOM, XNELEC, ABUND+1, ELEMEN+1, AMASS+1, +// nelem, SPINDEX, SPLIST, FRACT[i], POTION, MOLWEIGHT, +// H1FRACT[i], HE1FRACT[i], NLINES, N_SPLIST, +// XNE_estim, XNA_estim, RHO_estim, NITER, 3, 8); + XNE_eos[i]=XNE_estim; + XNA_eos[i]=XNA_estim; + RHO_eos[i]=RHO_estim; + +//if(dump01) printf("%d %g %g %g %g %g %d %d\n",i,TEMP,XNA[i],H1FRACT[i],HE1FRACT[i], +// FRACT[i][3],IXH1,IXHE1); +// printf("%d %g %g %g %g %s\n",i,TEMP,ABUND[26],POTION[SPINDEX[10]-1], +// FRACT[i][SPINDEX[0]-1],Terminator(SPLIST+8*(SPINDEX[0]-1),8)); +//if(dump01) printf("%d %g %g %g %g %g %g %g %g %d\n",i,TEMP,XNA[i],XNE[i],RHO[i], +// XNE_estim,XNA_estim,RHO_estim,FRACT[i][SPINDEX[1]-1],NITER); + +if(dump02) +{ +// printf("%d %d %s %f %f\n",i,38,Terminator(SPLIST+8*38,8), +// PARTITION_FUNCTIONS[i][38], // Mg +// log10(FRACT[i][38]/RHO[i])); +// printf("%d %d %s %f %f\n",i,39,Terminator(SPLIST+8*39,8), +// PARTITION_FUNCTIONS[i][39], // Mg+ +// log10(FRACT[i][39]/RHO[i])); +// printf("%d %d %s %f %f\n",i,51,Terminator(SPLIST+8*51,8), +// PARTITION_FUNCTIONS[i][51], // S +// FRACT[i][51]); + printf("%f %d %d %s %f %f\n",TEMP,i,79,Terminator(SPLIST+8*79,8), + PARTITION_FUNCTIONS[i][79], // Fe + log10(FRACT[i][79]*PARTITION_FUNCTIONS[i][79]/RHO[i])); + printf("%f %d %d %s %f %f\n",TEMP,i,80,Terminator(SPLIST+8*80,8), + PARTITION_FUNCTIONS[i][80], // Fe+ + log10(FRACT[i][80]*PARTITION_FUNCTIONS[i][80]/RHO[i])); + printf("%f %d %d %s %f %f\n",TEMP,i,145,Terminator(SPLIST+8*145,8), + PARTITION_FUNCTIONS[i][145],// CN + log10(FRACT[i][145]*PARTITION_FUNCTIONS[i][145]/RHO[i])); +} + +if(dump01 && i==NRHOX-1) +{ + printf("Atmospheric layer #%d out of %d (%g %g %g)\n",i,NRHOX-1,T[i],XNE[i],XNA[i]); + printf("N_SPLIST=%d, RHO[i]=%g\n", N_SPLIST, RHO[i]); + for(j=0;j0.5) + { + snprintf(result, 511, + "WARNING: EOS-computed electron density differs from the model by %d%% in layer %d", + round(max_Ne_err*100),i_max_Ne_err+1); + return result; + } + + return &OK_response; +} + +extern "C" char const * SME_DLL GetFraction(int n, void *arg[]) +{ + short i, l, mode; + IDL_STRING *a0; + char sp[9]; + int j; + double *a; + + if(!flagMODEL) + { + strncpy(result, "No model atmosphere has been set", 511); + return result; + } + + mode=*(short *)arg[1]; /* Return mode=0 - number densities + =1 - partition functions + other - number densities/pf */ + if(!flagIONIZ && mode != 1) + { + strncpy(result, "Molecular-ionization equilibrium was not computed", 511); + return result; + } + + if(n<4) {strncpy(result, "Not enough arguments", 511); return result;} + a0=(IDL_STRING *)arg[0]; /* Pointer to the name of species */ + + if(!strncmp("e-", a0->s, a0->slen)) mode=10; /* Ignore PF when dealing + with electrons */ + l=*(short *)arg[2]; /* Array length */ + a=(double *)arg[3]; /* Array */ + + for(i=0; is, a0->slen)) + { + switch(mode) + { + case 0: for(j=0; js, a0->slen)); + return result; +} + +extern "C" char const * SME_DLL GetDensity(int n, void *arg[]) +{ + short l; + char sp[9]; + int j; + double *a; + + if(!flagMODEL) + { + strncpy(result, "No model atmosphere has been set", 511); + return result; + } + + if(!flagIONIZ) + { + strncpy(result, "Molecular-ionization equilibrium was not computed", 511); + return result; + } + + if(n<2) {strncpy(result, "Not enough arguments", 511); return result;} + l=*(short *)arg[0]; /* Array length */ + a=(double *)arg[1]; /* Array */ + for(j=0; j10) /* New SME software capable of using predefined wavelength grid */ + { + NMU= *(short *)arg[0]; /* Number of limb points */ + MU= (double *)arg[1]; /* Array of limb points */ + FCBLUE=(double *)arg[2]; /* Continuum specific intensity on the blue end */ + FCRED= (double *)arg[3]; /* Continuum specific intensity on the red end */ + NWSIZE= *(int *)arg[4]; /* Length of the arrays for synthesis */ + NWL= *(int *)arg[5]; /* Length of predefined wavelength vector */ + WL= (double *)arg[6]; /* Array for wavelengths */ + TABLE= (double *)arg[7]; /* Array for synthetic spectrum */ + EPS1= *(double *)arg[8]; /* Accuracy of the radiative transfer integration */ + EPS2= *(double *)arg[9]; /* Accuracy of the interpolation on wl grid */ + keep_lineop=*(short *)arg[10]; /* For several spectral segments there is no + point recomputing line opacities. This flag + tells when recalculations are needed */ + if(PATHLEN==0 && n>12) + { + PATHLEN=(*(IDL_STRING *)arg[12]).slen; + strncpy(PATH,(*(IDL_STRING *)arg[12]).s, PATHLEN); /* Copy path to the Hydrogen line data files */ + PATH[PATHLEN]='\0'; + change_byte_order=1; + change_byte_order=(*((char *)(&change_byte_order)))?0:1; /* Check if big-endian than need to change byte order */ + } + } + else /* Old SME software */ + { + NMU=*(short *)arg[0]; /* Number of limb points */ + MU=(double *)arg[1]; /* Array of limb points */ + FCBLUE=(double *)arg[2]; /* Continuum specific intensity on the blue end */ + FCRED=(double *)arg[3]; /* Continuum specific intensity on the red end */ + NWSIZE=*(long *)arg[4]; /* Length of the arrays for synthesis */ + WL=(double *)arg[5]; /* Array for wavelengths */ + TABLE=(double *)arg[6]; /* Array for synthetic spectrum */ + EPS1=*(double *)arg[7]; /* Accuracy of the radiative transfer integration */ + EPS2=*(double *)arg[8]; /* Accuracy of the interpolation on wl grid */ + change_byte_order=0; + } + + if(NMU>MUSIZE) + { + snprintf(result, 511, "Specified number of limb angles (%d) exceeds MUSIZE (%d)", NMU, MUSIZE); + return result; + } + + if(n>11) /* Check of continuum is needed at every wavelength */ + { /* If this flag is true FCBLUE must be an arrays of */ + /* the size NWSIZE. On exit FCRED keeps its meaning */ + long_continuum=*(short *)arg[11]; + } + else long_continuum=0; + + if(!keep_lineop) + { + int lineinfo_valid=1; + + if(lineinfo_mode!=0) { - if (GAMQST[LINE] < 0.) - GAMQST[LINE] = pow10(GAMQST[LINE]); - GSLG10 = 0.; - if (GAMQST[LINE] > 0.) - GSLG10 = log10(GAMQST[LINE]); - if (GAMVW[LINE] < 0.) + if(!has_precomputed_ranges || !has_precomputed_strongmask) { - GAMVW[LINE] = pow10(GAMVW[LINE]); - GWLG10 = 0.; - if (GAMVW[LINE] > 0.) - GWLG10 = log10(GAMVW[LINE]); - ANSTEE[LINE] = 0; + lineinfo_valid=0; + if(lineinfo_mode==2) + { + strncpy(result, "Transf: precomputed line info missing (range/mask)", 511); + return result; + } + fprintf(stderr, "SMElib warning: precomputed line info missing, fallback to internal lineinfo.\n"); } - else if (GAMVW[LINE] > 10.) + else if(precomputed_nlines!=NLINES) { - GWLG10 = 0.; - ANSTEE[LINE] = 1; + lineinfo_valid=0; + if(lineinfo_mode==2) + { + snprintf(result, 511, "Transf: precomputed nlines (%d) != NLINES (%d)", precomputed_nlines, NLINES); + return result; + } + fprintf(stderr, "SMElib warning: precomputed nlines mismatch, fallback to internal lineinfo.\n"); } else { - // GAMVW between 0 and 10 - ANSTEE[LINE] = 0; + for(line=0;linepre_range_e[line]) + { + lineinfo_valid=0; + if(lineinfo_mode==2) + { + snprintf(result, 511, "Transf: precomputed range_s > range_e at index %d", line); + return result; + } + fprintf(stderr, "SMElib warning: precomputed range_s > range_e at index %d, fallback to internal lineinfo.\n", line); + break; + } + } } + if(lineinfo_valid) use_precomputed_lineinfo=1; } - else /* For hydrogen lines GAMQST & GAMVW have special meaning */ + +/* Allocate temporary arrays */ + +// YABUND=(double *)calloc(NLINES, sizeof(double)); +// XMASS =(double *)calloc(NLINES, sizeof(double)); +// EXCUP =(double *)calloc(NLINES, sizeof(double)); +// ENU4 =(double *)calloc(NLINES, sizeof(double)); +// ENL4 =(double *)calloc(NLINES, sizeof(double)); + + CALLOC(YABUND,NLINES, double); + CALLOC(XMASS, NLINES, double); + CALLOC(EXCUP, NLINES, double); + CALLOC(ENU4, NLINES, double); + CALLOC(ENL4, NLINES, double); +//for(im=NRHOX-2; im 0.) ? log10(GAMRAD[LINE]) : 0.; /* Radiative damping */ - if (strncmp(spname + 8 * LINE, "H ", 2)) /* Non-Hydrogen line */ - { - a1[6 * LINE + 4] = (GAMQST[LINE] > 0.) ? log10(GAMQST[LINE]) : 0.; /* Stark damping */ - a1[6 * LINE + 5] = (GAMVW[LINE] > 0. && - GAMVW[LINE] < 5.) - ? log10(GAMVW[LINE]) - : GAMVW[LINE]; /* Van der Waals damping */ - } - else /* Hydrogen line */ - { - a1[6 * LINE + 4] = GAMQST[LINE]; /* Stark damping */ - a1[6 * LINE + 5] = GAMVW[LINE]; /* Van der Waals damping */ - } - } - return &OK_response; -} - -extern "C" char const *SME_DLL UpdateLineList(int n, void *arg[]) /* Change line list parameters */ -{ - static char ERRMES[60]; - char tmpname[8]; - short LINE, NUPDTE, *INDEX; - double GFLOG, GRLG10, GSLG10, GWLG10, - *a1, *a2, *a3, *a4, *a5, *a6, *a7, *a8; - IDL_STRING *a0; - /* - NUPDTE - NUMBERS OF SPECTRAL LINES; - INDEX - ARRAY OF INDICES IN EXISTING LINE LIST; - For each line: - ION - IONIZATION STAGE (1 - neutral) - WLCENT - UNSHIFTED CENTRAL WAVELENGTH (ANGSTREMS); - EXCIT - LOW LEVEL EXCITATION POTENTIAL IN EV; - GFLOG - log(GF); - GAMRAD - RADIATION DAMPING (C1); - GAMQST - QUADRATIC STARK DUMPING (C4); - GAMVW - VAN DER WAALS DUMPING (C6). -*/ - - if (n < 4) - { - strcpy(result, "Not enough arguments"); - return result; - } - if (!flagLINELIST) - { - strcpy(result, "Line list was not set. Cannot update."); - return result; - } - NUPDTE = *(short *)arg[0]; - if (NUPDTE < 1) - return &OK_response; - - a0 = (IDL_STRING *)arg[1]; /* Setup pointers for species */ - a1 = (double *)arg[2]; /* Setup pointers to line parameters */ - a2 = a1 + NUPDTE; - a3 = a2 + NUPDTE; - a4 = a3 + NUPDTE; - a5 = a4 + NUPDTE; - a6 = a5 + NUPDTE; - a7 = a6 + NUPDTE; - a8 = a7 + NUPDTE; - INDEX = (short *)arg[3]; - for (LINE = 0; LINE < NUPDTE; LINE++) - { - double WW, EXC; - short i, l; - - i = INDEX[LINE]; - if (i < 0 || i >= NLINES) - { - strcpy(result, "Replacement index is out of range"); - return result; - } - - /* spname will be passed to FORTRAN, so no trailing - zero's, fixed length padded with spaces instead */ - - memcpy(tmpname, a0[LINE].s, a0[LINE].slen); - if (a0[LINE].slen < 8) - for (l = a0[LINE].slen; l < 8; l++) - tmpname[l] = ' '; - WW = a3[LINE]; /* Wavelength */ - EXC = a4[LINE]; - if (EXC > 100.) - EXC /= 8065.544; /* Excitation */ - - /* Make sure we are talking about the same line. - Check species name and excitation potential */ - - if (strncmp(spname + 8 * i, tmpname, 8) || fabs(EXC - EXCIT[i]) > 0.005) - { - sprintf(ERRMES, "Attempt to replace line %d with another line", i); - printf("Subst: %10.4f, '%s', %f, %f\n", WW, tmpname, EXC, a5[LINE]); - printf("Orig: %10.4f, '%4s', %f, %f\n", WLCENT[i], spname + 8 * i, EXCIT[i], - log10(GF[i])); - return ERRMES; - } - - WLCENT[i] = WW; - GFLOG = a5[LINE]; - GAMRAD[i] = a6[LINE]; - GAMQST[i] = a7[LINE]; - GAMVW[i] = a8[LINE]; - if (GAMRAD[i] < 20. && GAMRAD[i] > 0.) - GAMRAD[i] = pow10(GAMRAD[i]); - GRLG10 = 0.; - if (GAMRAD[i] > 0.) - GRLG10 = log10(GAMRAD[i]); - if (strncmp(spname + 8 * i, "H ", 2)) /* Non-Hydrogen line */ - { - if (GAMQST[i] < 0.) - GAMQST[i] = pow10(GAMQST[i]); - GSLG10 = 0.; - if (GAMQST[i] > 0.) - GSLG10 = log10(GAMQST[i]); - if (GAMVW[i] < 0.) - GAMVW[i] = pow10(GAMVW[i]); - GWLG10 = 0.; - if (GAMVW[i] > 0.) - GWLG10 = log10(GAMVW[i]); - } - else /* For hydrogen lines this parameters have special meaning */ - { - GSLG10 = GAMQST[i]; - GWLG10 = GAMVW[i]; - } - GF[i] = pow10(GFLOG); - MARK[i] = -1; /* Mark line for is unknown in terms of opacity contribution */ - Wlim_left[i] = max(WLCENT[i] - 1000., 0.); /* Initialize line contribution limits */ - Wlim_right[i] = min(WLCENT[i] + 1000., 20000000.); - } - return &OK_response; -} - -extern "C" char const *SME_DLL InputModel(int n, void *arg[]) /* Read in model atmosphere */ -{ - int IM, im, i, arg_offset; - short *ifop, l; - char motype[5]; - IDL_STRING *s; - double TAU, DTAU1, DTAU2; - double *a1, *a2, *a3, *a4, *a5, *a6, *a7; - int L; - - if (n < 12) - { - strcpy(result, "Not enough arguments"); - return result; - } - - // Free invalidated arrays - if (lineOPACITIES) - { - for (L = 0; L < NRHOX; L++) - { - FREE(LINEOP[L]); - FREE(AVOIGT[L]); - FREE(VVOIGT[L]); - } - } - - flagMODEL = 0; - flagCONTIN = 0; - lineOPACITIES = 0; - - NRHOX = *(short *)arg[0]; - if (NRHOX > MOSIZE) - { - sprintf(result, "SME library supports atmospheric model with maximum %d depth layers", MOSIZE); - return result; - } - - TEFF = *(double *)arg[1]; - GRAV = *(double *)arg[2]; - WLSTD = *(double *)arg[3]; - - s = (IDL_STRING *)arg[4]; - l = min(4, s->slen); - strncpy(motype, s->s, l); - motype[l] = 0; - for (i = 0; i < strlen(motype); i++) - motype[i] = toupper(motype[i]); - - // Adding provision for spherical models - if (!strncmp(motype, "TAU", 3)) - { - MOTYPE = 0; - arg_offset = 0; - RADIUS = -1.; - } - else if (!strncmp(motype, "RHOX", 4)) - { - MOTYPE = 1; - arg_offset = 0; - RADIUS = -1.; - } - else if (!strncmp(motype, "SPH", 3)) - { - MOTYPE = 3; - arg_offset = 1; - RADIUS = *(double *)arg[5]; - } - else - { - printf("ERROR: MOTYPE not recognized, got: %s", motype); - } - - ifop = (short *)arg[5 + arg_offset]; - for (i = 0; i < 20; i++) - IFOP[i] = ifop[i]; - - // Allocate space for the line opacities and Voigt parameters - if (!lineOPACITIES) - { - for (L = 0; L < NRHOX; L++) - { - CALLOC(LINEOP[L], NLINES, double); - CALLOC(AVOIGT[L], NLINES, double); - CALLOC(VVOIGT[L], NLINES, double); - } - lineOPACITIES = 1; - } - - a1 = (double *)arg[6 + arg_offset]; - a2 = (double *)arg[7 + arg_offset]; - a3 = (double *)arg[8 + arg_offset]; - a4 = (double *)arg[9 + arg_offset]; - a5 = (double *)arg[10 + arg_offset]; - a6 = (double *)arg[11 + arg_offset]; - if (MOTYPE == 3) - a7 = (double *)arg[12 + arg_offset]; - - for (IM = im = 0; IM < NRHOX; im++, IM++) /* Copy model on the original grid */ - { /* Intermediate points are found */ - RHOX[IM] = a1[im]; /* by iterpolation */ - T[IM] = a2[im]; - XNE[IM] = a3[im]; - XNA[IM] = a4[im]; - RHO[IM] = a5[im]; - VTURB[IM] = a6[im]; - if (MOTYPE == 3) - RAD_ATMO[IM] = a7[im]; - } - - for (IM = 0; IM < NRHOX; IM++) - { - TKEV[IM] = 8.6171e-5 * T[IM]; // Temperature in eV - TK[IM] = 1.38054e-16 * T[IM]; // Temperature times Boltzmann factor kT - // NP changed the value of the Planck constant from 6.6256e-27 in the line below 22-Jan-2018 - HKT[IM] = 6.6261e-27 / TK[IM]; // Plank constant divided by kT h/kT (h is in erg*s) - TLOG[IM] = log(T[IM]); - } - flagMODEL = 1; - return &OK_response; -} - -extern "C" char const *SME_DLL InputDepartureCoefficients(int n, void *arg[]) -{ - /* Reads in NLTE b's for one transition at a time. The calling sequence - requires a pointer to a double array of the size 2*NRHOX and an integer - with the transition number. The logic of handling NLTE is the following: - - 1) The first call is detected using a global static flag initNBLTE. - At this moment we set the "default" departure coefficients LTE_b to 1, - allocate the the vector of pointer the size of the line list and set them - all to default and allocate the vector of flags flagNLTE all set to 0 (false) - 2) The initialization flag (initNLTE) is set to true - 3) The BNLTE_low and BNLTE_upp corresponding to the specified line are allocated - NRHOX memory and the input array is copied there. The corresponding flagNLTE - is set to 1 (true) - 4) Subsequent calls to the routine may allocate memory to other pointers or reset - already existing once. In this case memory is reallocated to avoid leaks if - NRHOX changes - 5) There no need to reset NLTE system in a given run, only in the end of calculations - */ - int im, line; - double *b; - - if (n < 2) // We assume that the caller will provide 2*NRHOX element array, so - // be careful on the IDL side. The other argument is the line number. - { - strcpy(result, "No arguments found"); - return result; - } - if (!flagMODEL) - { - strcpy(result, "Model atmosphere must be set before departure coefficients"); - return result; - } - if (!flagLINELIST) - { - strcpy(result, "Line list must be set before departure coefficients"); - return result; - } - - if (!initNLTE) // Initialize the departure arrays for the first time - { - for (im = 0; im < MOSIZE; im++) - LTE_b[im] = 1.; // Initialize the default LTE b's - - CALLOC(BNLTE_low, NLINES, double *); - CALLOC(BNLTE_upp, NLINES, double *); - CALLOC(flagNLTE, NLINES, short); - for (line = 0; line < NLINES; line++) // Set all lines to LTE first + else if(NWL==0) + { + MARK[line]=(ALMAX[line]EPS1); + Wlim_left [line]=max(WW-delta_lambda,0.); + Wlim_right[line]=min(WW+delta_lambda,2000000.); + } + } } - allocated_NLTE_lines = NLINES; - initNLTE = 1; - } // End of initialization - - b = (double *)arg[0]; - line = *(int *)arg[1]; - - if (line < 0 || line >= allocated_NLTE_lines) - { - strcpy(result, "Attempt to set departure coefficients for non-existing transition"); - return result; - } - - if (flagNLTE[line]) - { - FREE(BNLTE_low[line]); - FREE(BNLTE_upp[line]); - } - - CALLOC(BNLTE_low[line], NRHOX, double); // Allocate departure coefficient arrays - CALLOC(BNLTE_upp[line], NRHOX, double); - - for (im = 0; im < NRHOX; im++) // Copy departure coefficients - { - BNLTE_low[line][im] = *b++; - BNLTE_upp[line][im] = *b++; - } - flagNLTE[line] = 1; - - return &OK_response; -} - -extern "C" char const *SME_DLL GetDepartureCoefficients(int n, void *arg[]) /* Get NLTE b's for specific line */ -{ - int im; - int nrhox, line; - double *b; - - if (n < 3) // Check if arguments are present - { - strcpy(result, "Requires an array pointer, its length and line number"); - return result; - } - - if (!initNLTE) - { - strcpy(result, "NLTE mode was not initialized. No departure coefficients available."); - return result; - } - - line = *(int *)arg[2]; - if (line < 0 || line >= NLINES) - { - strcpy(result, "Attempt to set departure coefficients for non-existing transition"); - return result; - } - - b = (double *)arg[0]; - nrhox = *(int *)arg[1]; - - if (flagNLTE[line]) - { - for (im = 0; im < min(nrhox, NRHOX); im++) - { - *b++ = BNLTE_low[line][im]; - *b++ = BNLTE_upp[line][im]; - } - } - else - { - for (im = 0; im < min(nrhox, NRHOX); im++) - { - *b++ = 1.e0; - *b++ = 1.e0; - } - } - - return &OK_response; -} - -extern "C" char const *SME_DLL GetNLTEflags(int n, void *arg[]) /* Get NLTE flag for every line */ -{ - int nlines, line; - short *b; - - if (n < 2) // Check if arguments are present - { - strcpy(result, "GetNLTELines: Requires an array pointer and its length"); - return result; - } - - b = (short *)arg[0]; - nlines = *(int *)arg[1]; - - if (!initNLTE) - { - for (line = 0; line < min(nlines, NLINES); line++) - { - b[line] = 0; - } - return &OK_response; - ; - } - - for (line = 0; line < min(nlines, NLINES); line++) - { - b[line] = flagNLTE[line]; - } - - return &OK_response; -} - -extern "C" char const *SME_DLL ResetDepartureCoefficients(int n, void *arg[]) /* Reset LTE */ -{ - int line; - - if (!initNLTE) - return &OK_response; - - for (line = 0; line < allocated_NLTE_lines; line++) - { - if (flagNLTE[line]) - { - FREE(BNLTE_low[line]); - FREE(BNLTE_upp[line]); - } - } - FREE(flagNLTE); - FREE(BNLTE_low); - FREE(BNLTE_upp); - allocated_NLTE_lines = 0; - initNLTE = 0; - - return &OK_response; -} - -extern "C" char const *SME_DLL InputAbund(int n, void *arg[]) /* Read in abundances */ -{ - int i; - double *a; - - if (n < 1) - { - strcpy(result, "Not enough arguments"); - return result; - } - a = (double *)arg[0]; - for (i = 1; i < MAX_ELEM; i++) - { - ABUND[i] = (a[i - 1] >= 0.) ? a[i - 1] : pow10(a[i - 1]); - } - flagABUND = 1; - flagCONTIN = 0; - return &OK_response; -} - -extern "C" char const *SME_DLL Opacity(int n, void *arg[]) /* Calculate opacities */ -{ - short i, nrhox; - double *a1, *a2, *a3; - - if (n > 0) - { - if ((MOTYPE != 0 && n < 3) || - (MOTYPE == 0 && n < 4)) - { - strcpy(result, "Opacity: Not enough arguments"); - return result; - } - } - if (!flagMODEL) - { - strcpy(result, "Model atmosphere not set"); - return result; - } - if (!flagWLRANGE) - { - strcpy(result, "Wavelength interval was not specified"); - return result; - } - if (!flagABUND) - { - strcpy(result, "Abundances were not set"); - return result; - } - - if (!flagIONIZ) - { - strcpy(result, "Molecular-ionization equilibrium was not computed"); - return result; - } - flagCONTIN = 0; - - // Continuous opacity at the red edge - - CONTOP(WLAST, COPRED); - - if (MOTYPE == 0) - CONTOP(WLSTD, COPSTD); // Compute special opacity vector - - // Continuous opacity at the blue edge - - CONTOP(WFIRST, COPBLU); - - if (n >= 3) - { - i = *(short *)arg[0]; /* Length of IDL arrays */ - nrhox = min(NRHOX, i); - a1 = (double *)arg[1]; - a2 = (double *)arg[2]; - if (MOTYPE == 0) - a3 = (double *)arg[3]; - for (i = 0; i < nrhox; i++) - { - a1[i] = COPBLU[i]; - a2[i] = COPRED[i]; - if (n >= 4 && MOTYPE == 0) - a3[i] = COPSTD[i]; - } - } - - flagCONTIN = 1; - return &OK_response; -} - -void CONTOP(double WLCONT, double *opacity) -{ - /* This subroutine computes the continuous opacity vector for one - or two wavelengths. - - AUTHOR: N.Piskunov - - LAST UPDATE: January 12, 1992 - - IF MOTYPE!= 0 - Kurucz type model with RHOX as depth scale - == 0 - Depth parameter is TAUSTD - - WLCONT - continuum wavelength - opacity - depth array of continuous opacity -*/ - double FREQ15; - int j; - - FREQ = 2.997925e18 / WLCONT; - FREQLG = log(FREQ); - for (j = 0; j < NRHOX; j++) - { - EHVKT[j] = exp(-FREQ * HKT[j]); - FREQ15 = FREQ * 1.e-15; - STIM[j] = 1. - EHVKT[j]; - BNU[j] = 1.47439e-2 * FREQ15 * FREQ15 * FREQ15 * EHVKT[j] / STIM[j]; - } - ALAM(opacity); -} - -void ALAM(double *opacity) -{ - /* THIS SUBROUTINE COMPUTES CONTINUOUS OPACITY USING - KURUCZ's ATLAS-9 SUBROUTINES. - */ - int J; - - /* CLEAR OPACITY ACCUMULATORS */ - - for (J = 0; J < NRHOX; J++) - { - AHYD[J] = 0; - AH2P[J] = 0; - AHMIN[J] = 0; - SIGH[J] = 0; - AHE1[J] = 0; - AHE2[J] = 0; - AHEMIN[J] = 0; - SIGHE[J] = 0; - ACOOL[J] = 0; - ALUKE[J] = 0; - AHOT[J] = 0; - SIGEL[J] = 0; - SIGH2[J] = 0; - } - - if (IFOP[0] == 1) - HOP(AHYD, IXH1, IXH2); - if (IFOP[1] == 1) - H2PLOP(AH2P, IXH1, IXH2); - if (IFOP[2] == 1) - HMINOP(AHMIN, IXH1, IXHMIN); - if (IFOP[3] == 1) - HRAYOP(SIGH, IXH1); - if (IFOP[4] == 1) - HE1OP_new(AHE1, IXHE1, IXHE2); - if (IFOP[5] == 1) - HE2OP(AHE2, IXHE2, IXHE3); - if (IFOP[6] == 1) - HEMIOP(AHEMIN, IXHE1); - if (IFOP[7] == 1) - HERAOP(SIGHE, IXHE1); - if (IFOP[8] == 1) - COOLOP(ACOOL); - if (IFOP[9] == 1) - LUKEOP(ALUKE); - if (IFOP[10] == 1) - HOTOP(AHOT); - if (IFOP[11] == 1) - ELECOP(SIGEL); - if (IFOP[12] == 1) - H2RAOP(SIGH2, IXH2mol); - - /* CALCULATE THE TOTAL CONTINUOUS OPACITY */ - - for (J = 0; J < NRHOX; J++) - { - opacity[J] = AHYD[J] + AH2P[J] + AHMIN[J] + SIGH[J] + AHE1[J] + AHE2[J] + - AHEMIN[J] + SIGHE[J] + ACOOL[J] + ALUKE[J] + AHOT[J] + SIGEL[J] + - SIGH2[J]; - } - return; -} - -double SEATON(double FREQ0, double XSECT, double POWER, double A) -{ - return XSECT * (A + (1. - A) * (FREQ0 / FREQ)) * - pow(sqrt(FREQ0 / FREQ), floor(2. * POWER + 0.01)); -} - -double COULBF1S(double FREQ, double Z) -{ - static int kw = 72, mion = 1006; - static double GAUNT1S[151] = - { - 0.7973, 0.8094, 0.8212, 0.8328, 0.8439, 0.8548, 0.8653, 0.8754, 0.8852, - 0.8946, 0.9035, 0.9120, 0.9201, 0.9278, 0.9351, 0.9420, 0.9484, 0.9544, - 0.9601, 0.9653, 0.9702, 0.9745, 0.9785, 0.9820, 0.9852, 0.9879, 0.9903, - 0.9922, 0.9938, 0.9949, 0.9957, 0.9960, 0.9960, 0.9957, 0.9949, 0.9938, - 0.9923, 0.9905, 0.9884, 0.9859, 0.9832, 0.9801, 0.9767, 0.9730, 0.9688, - 0.9645, 0.9598, 0.9550, 0.9499, 0.9445, 0.9389, 0.9330, 0.9269, 0.9206, - 0.9140, 0.9071, 0.9001, 0.8930, 0.8856, 0.8781, 0.8705, 0.8627, 0.8546, - 0.8464, 0.8381, 0.8298, 0.8213, 0.8128, 0.8042, 0.7954, 0.7866, 0.7777, - 0.7685, 0.7593, 0.7502, 0.7410, 0.7318, 0.7226, 0.7134, 0.7042, 0.6951, - 0.6859, 0.6767, 0.6675, 0.6584, 0.6492, 0.6401, 0.6310, 0.6219, 0.6129, - 0.6039, 0.5948, 0.5859, 0.5769, 0.5680, 0.5590, 0.5502, 0.5413, 0.5324, - 0.5236, 0.5148, 0.5063, 0.4979, 0.4896, 0.4814, 0.4733, 0.4652, 0.4572, - 0.4493, 0.4415, 0.4337, 0.4261, 0.4185, 0.4110, 0.4035, 0.3962, 0.3889, - 0.3818, 0.3749, 0.3680, 0.3611, 0.3544, 0.3478, 0.3413, 0.3348, 0.3285, - 0.3222, 0.3160, 0.3099, 0.3039, 0.2980, 0.2923, 0.2866, 0.2810, 0.2755, - 0.2701, 0.2648, 0.2595, 0.2544, 0.2493, 0.2443, 0.2394, 0.2345, 0.2298, - 0.2251, 0.2205, 0.2160, 0.2115, 0.2072, 0.2029, 0.1987}; - double coulbf1s, elog; - int I; - - coulbf1s = 0.; - if (FREQ / (Z * Z) < 3.28805e15) - return 0.; - elog = log10(FREQ / (Z * Z) / 3.28805e15); - I = (int)(elog / 0.02); - I = max(min(I, 149), 0); - coulbf1s = GAUNT1S[I] + (GAUNT1S[I + 1] - GAUNT1S[I]) / 0.02 * (elog - I * 0.02); - return coulbf1s; -} - -void LINTER(double XOLD[], double YOLD[], int NOLD, - double XNEW[], double YNEW[], int NNEW) -{ // Assuning sorted in XOLD ind XNEW ascending order - int IOLD, INEW; - - IOLD = 1; - for (INEW = 0; INEW < NNEW; INEW++) - { - while (XNEW[INEW] >= XOLD[IOLD]) - { - if (IOLD == NOLD - 1) - break; - IOLD++; - } - YNEW[INEW] = YOLD[IOLD - 1] + (YOLD[IOLD] - YOLD[IOLD - 1]) / - (XOLD[IOLD] - XOLD[IOLD - 1]) * - (XNEW[INEW] - XOLD[IOLD - 1]); - } - return; -} - -int MAP1(double XOLD[], double FOLD[], int NOLD, - double XNEW[], double FNEW[], int NNEW) -{ - int L, L1, L2, LL, K; - double A, B, C, D, CBAC, CFOR, BBAC, BFOR, ABAC, AFOR, WT; - - L = 1; - LL = -1; - CFOR = BFOR = AFOR = 0.; - for (K = 0; K < NNEW; K++) - { - while (L < NOLD) - { - if (XNEW[K] < XOLD[L]) - break; - L++; - } - if (L == LL) - { - FNEW[K] = A + (B + C * XNEW[K]) * XNEW[K]; - continue; - } - if (L == NOLD) - { - L = min(NOLD - 1, L); - C = 0.; - B = (FOLD[L] - FOLD[L - 1]) / (XOLD[L] - XOLD[L - 1]); - A = FOLD[L] - XOLD[L] * B; - LL = L; - FNEW[K] = A + (B + C * XNEW[K]) * XNEW[K]; - continue; - } - if (L > 2) - { - L1 = L - 1; - if (L <= LL + 1 && (L != 2 || L != 3)) - { - CBAC = CFOR; - BBAC = BFOR; - ABAC = AFOR; - } - else - { - L2 = L - 2; - D = (FOLD[L1] - FOLD[L2]) / (XOLD[L1] - XOLD[L2]); - CBAC = FOLD[L] / ((XOLD[L] - XOLD[L1]) * (XOLD[L] - XOLD[L2])) + - (FOLD[L2] / (XOLD[L] - XOLD[L2]) - FOLD[L1] / (XOLD[L] - XOLD[L1])) / - (XOLD[L1] - XOLD[L2]); - BBAC = D - (XOLD[L1] + XOLD[L2]) * CBAC; - ABAC = FOLD[L2] - XOLD[L2] * D + XOLD[L1] * XOLD[L2] * CBAC; - } - if (L == NOLD) - { - C = CBAC; - B = BBAC; - A = ABAC; - LL = L; - FNEW[K] = A + (B + C * XNEW[K]) * XNEW[K]; - continue; - } - D = (FOLD[L] - FOLD[L1]) / (XOLD[L] - XOLD[L1]); - CFOR = FOLD[L + 1] / ((XOLD[L + 1] - XOLD[L]) * (XOLD[L + 1] - XOLD[L1])) + - (FOLD[L1] / (XOLD[L + 1] - XOLD[L1]) - FOLD[L] / (XOLD[L + 1] - XOLD[L])) / - (XOLD[L] - XOLD[L1]); - BFOR = D - (XOLD[L] + XOLD[L1]) * CFOR; - AFOR = FOLD[L1] - XOLD[L1] * D + XOLD[L] * XOLD[L1] * CFOR; - WT = 0.; - if (fabs(CFOR) != 0.) - WT = fabs(CFOR) / (fabs(CFOR) + fabs(CBAC)); - A = AFOR + WT * (ABAC - AFOR); - B = BFOR + WT * (BBAC - BFOR); - C = CFOR + WT * (CBAC - CFOR); - LL = L; - FNEW[K] = A + (B + C * XNEW[K]) * XNEW[K]; - } - else - { - L = min(NOLD - 1, L); - C = 0.; - B = (FOLD[L] - FOLD[L - 1]) / (XOLD[L] - XOLD[L - 1]); - A = FOLD[L] - XOLD[L] * B; - LL = L; - FNEW[K] = A + (B + C * XNEW[K]) * XNEW[K]; - } - } - return LL - 1; -} - -double XKARZAS(double FREQ, double ZEFF2, int N, int L) -{ - // Karzas, W.J. and Latter, R. 1961, ApJS 6, 167-212. - static float XN[15][29] = - {{-30.274422, -29.048572, -28.181067, -26.962272, -25.437868, // X1 - -24.444170, -23.404269, -22.248421, -21.454163, -20.858944, - -20.390346, -19.694283, -19.200905, -18.835387, -18.556686, - -18.339364, -18.168213, -18.030238, -17.826632, -17.633456, - -17.461067, -17.322353, -17.245241, -17.223162, -17.211266, - -17.204840, -17.202587, -17.200999, -17.199715}, - {-31.779474, -30.553459, -29.685827, -28.466543, -26.940432, // X2 - -25.943993, -24.898608, -23.729491, -22.917021, -22.298979, - -21.803393, -21.042629, -20.473370, -20.025469, -19.660029, - -19.355246, -19.098003, -18.876442, -18.517855, -18.127425, - -17.714170, -17.308930, -17.038908, -16.953361, -16.905447, - -16.879127, -16.869826, -16.863085, -16.857754}, - {-32.659912, -31.433874, -30.566210, -29.346836, -27.820290, // X3 - -26.823453, -25.777089, -24.605440, -23.789519, -23.167057, - -22.666147, -21.891933, -21.306393, -20.839041, -20.451712, - -20.122889, -19.840361, -19.591597, -19.176587, -18.699419, - -18.149566, -17.533628, -17.049033, -16.875774, -16.773227, - -16.714935, -16.693926, -16.678663, -16.666369}, - {-33.284599, -32.058554, -31.190879, -29.971473, -28.444826, // X4 - -27.447836, -26.401066, -25.228582, -24.411413, -23.787317, - -23.284581, -22.505775, -21.914353, -21.439606, -21.044235, - -20.705972, -20.413135, -20.153596, -19.714525, -19.197426, - -18.576241, -17.824248, -17.155428, -16.887819, -16.719154, - -16.619216, -16.582315, -16.555295, -16.533276}, - {-33.769146, -32.543097, -31.675417, -30.455996, -28.929303, // X5 - -27.932243, -26.885239, -25.712408, -24.894628, -24.269941, - -23.766226, -22.985245, -22.390846, -21.912586, -21.513577, - -21.170761, -20.873304, -20.608270, -20.156957, -19.619181, - -18.958075, -18.121143, -17.308727, -16.951892, -16.712503, - -16.563827, -16.507488, -16.465627, -16.431184}, - {-34.165051, -32.939000, -32.071317, -30.851888, -29.325169, // X6 - -28.328071, -27.280986, -26.107892, -25.289843, -24.664705, - -24.160564, -23.378190, -22.782394, -22.302428, -21.901012, - -21.555896, -21.255472, -20.987585, -20.529803, -19.979782, - -19.295022, -18.402541, -17.482757, -17.047424, -16.737838, - -16.536084, -16.457331, -16.397931, -16.348398}, - {-34.499784, -33.273731, -32.406047, -31.186614, -29.659879, // X7 - -28.662758, -27.615624, -26.442410, -25.624138, -24.998790, - -24.494343, -23.711394, -23.114332, -22.633333, -22.230699, - -21.884181, -21.582185, -21.312152, -20.849982, -20.292819, - -19.593097, -18.663739, -17.663648, -17.161477, -16.785637, - -16.528798, -16.425342, -16.345983, -16.278790}, - {-34.789743, -33.563690, -32.696004, -31.476568, -29.949823, // X8 - -28.952576, -27.905521, -26.732230, -25.913849, -25.288312, - -24.783697, -24.000359, -23.402741, -22.921064, -22.517235, - -22.169801, -21.866776, -21.595595, -21.130798, -20.568503, - -19.858590, -18.903358, -17.843146, -17.285660, -16.849210, - -16.537235, -16.407454, -16.306014, -16.218699}, - {-35.045505, -33.819451, -32.951765, -31.732326, -30.205575, // X9 - -29.208318, -28.161241, -26.987832, -26.169441, -25.543807, - -25.039029, -24.255440, -23.657439, -23.175297, -22.770919, - -22.422852, -22.118723, -21.846749, -21.380133, -20.814545, - -20.097359, -19.123314, -18.017622, -17.414518, -16.923750, - -16.558183, -16.401026, -16.275647, -16.165911}, - {-35.274293, -34.048238, -33.180551, -31.961111, -30.434355, // X10 - -29.437090, -28.389998, -27.216550, -26.398051, -25.772354, - -25.267495, -24.483312, -23.885464, -23.402587, -22.997820, - -22.649302, -22.344664, -22.072514, -21.604193, -21.035827, - -20.313639, -19.326284, -18.184568, -17.544349, -17.005732, - -16.588554, -16.403642, -16.253350, -16.118795}, - {-35.481256, -34.255201, -33.387514, -32.168073, -30.641313, // X11 - -29.644043, -28.596939, -27.423463, -26.604924, -25.979176, - -25.474255, -24.689915, -24.091864, -23.608739, -23.203681, - -22.854826, -22.549810, -22.276842, -21.807547, -21.237407, - -20.511071, -19.513620, -18.342986, -17.672186, -17.092253, - -16.625647, -16.412652, -16.237373, -16.076228}, - {-35.670198, -34.444144, -33.576456, -32.357014, -30.830251, // X12 - -29.832977, -28.785864, -27.612367, -26.793798, -26.168012, - -25.663043, -24.878583, -24.280378, -23.797065, -23.391784, - -23.042673, -22.737368, -22.464078, -21.994040, -21.422148, - -20.692935, -19.687256, -18.494545, -17.795069, -17.182159, - -16.669643, -16.429381, -16.227310, -16.037494}, - {-35.844009, -34.617954, -33.750266, -32.530823, -31.004058, // X13 - -30.006781, -28.959661, -27.786148, -26.967555, -26.341739, - -25.836687, -25.051753, -24.453445, -23.969994, -23.564544, - -23.215236, -22.909707, -22.636559, -22.165546, -21.592592, - -20.861125, -19.849269, -18.640363, -17.921966, -17.273191, - -16.719020, -16.451969, -16.222218, -16.001878}, - {-36.004932, -34.778877, -33.911189, -32.691746, -31.164979, // X14 - -30.167699, -29.120574, -27.947047, -27.128436, -26.502596, - -25.997515, -25.212506, -24.614103, -24.130536, -23.724949, - -23.375482, -23.069774, -22.796032, -22.324557, -21.750758, - -21.017491, -20.000677, -18.777116, -18.041065, -17.364348, - -16.772813, -16.479089, -16.221551, -15.968930}, - {-36.154748, -34.928693, -34.061005, -32.841561, -31.314793, // X15 - -30.317511, -29.270382, -28.096844, -27.278218, -26.652358, - -26.147254, -25.362186, -24.763705, -24.280044, -23.874346, - -23.524751, -23.218899, -22.944996, -22.473148, -21.898667, - -21.163944, -20.143099, -18.907170, -18.155759, -17.454858, - -16.827663, -16.509932, -16.224591, -15.938340}}; - static float FREQN[15][29] = { - {19.516982, 19.164810, 18.915052, 18.563043, 18.120083, // FREQ1 - 17.828904, 17.521260, 17.174377, 16.931912, 16.747387, - 16.600083, 16.377277, 16.215909, 16.094200, 15.999955, - 15.925518, 15.866216, 15.817969, 15.745954, 15.676626, - 15.613849, 15.562692, 15.533972, 15.525713, 15.521260, - 15.518864, 15.518023, 15.517421, 15.516939}, - {19.516949, 19.164737, 18.914922, 18.562750, 18.119270, // FREQ2 - 17.827313, 17.518023, 17.167149, 16.919200, 16.727792, - 16.572317, 16.329852, 16.145327, 15.998094, 15.876964, - 15.775097, 15.688665, 15.613849, 15.492095, 15.358548, - 15.215909, 15.074566, 14.979337, 14.948961, 14.931912, - 14.922531, 14.919200, 14.916804, 14.914879}, - {19.516943, 19.164723, 18.914898, 18.562696, 18.119119, // FREQ3 - 17.827018, 17.517421, 17.165797, 16.916804, 16.724064, - 16.566974, 16.320472, 16.130898, 15.977703, 15.849803, - 15.740463, 15.646019, 15.562696, 15.423010, 15.261631, - 15.074579, 14.863704, 14.696235, 14.635934, 14.600123, - 14.579728, 14.572359, 14.567017, 14.562696}, - {19.516941, 19.164719, 18.914889, 18.562677, 18.119066, // FREQ4 - 17.826915, 17.517210, 17.165323, 16.915963, 16.722752, - 16.565089, 16.317140, 16.125732, 15.970333, 15.839881, - 15.727658, 15.630046, 15.543267, 15.395977, 15.221861, - 15.011789, 14.756488, 14.527662, 14.435545, 14.377277, - 14.342650, 14.329852, 14.320471, 14.312819}, - {19.516940, 19.164717, 18.914886, 18.562668, 18.119042, // FREQ5 - 17.826867, 17.517112, 17.165103, 16.915573, 16.722143, - 16.564213, 16.315589, 16.123320, 15.966880, 15.835211, - 15.721601, 15.622449, 15.533972, 15.382871, 15.202143, - 14.979337, 14.696203, 14.420029, 14.298047, 14.215909, - 14.164752, 14.145327, 14.130897, 14.118999}, - {19.516940, 19.164715, 18.914883, 18.562663, 18.119029, // FREQ6 - 17.826841, 17.517059, 17.164984, 16.915361, 16.721812, - 16.563737, 16.314744, 16.122004, 15.964992, 15.832652, - 15.718275, 15.618265, 15.528838, 15.375583, 15.191044, - 14.960636, 14.659571, 14.348026, 14.199875, 14.094175, - 14.025088, 13.998063, 13.977668, 13.960636}, - {19.516939, 19.164715, 18.914882, 18.562661, 18.119021, // FREQ7 - 17.826825, 17.517027, 17.164912, 16.915233, 16.721612, - 16.563450, 16.314234, 16.121209, 15.963850, 15.831103, - 15.716257, 15.615723, 15.525712, 15.371128, 15.184212, - 14.948958, 14.635891, 14.298034, 14.127792, 13.999929, - 13.912303, 13.876929, 13.849764, 13.826742}, - {19.516939, 19.164714, 18.914881, 18.562659, 18.119016, // FREQ8 - 17.826815, 17.517006, 17.164865, 16.915150, 16.721482, - 16.563263, 16.313903, 16.120692, 15.963107, 15.830094, - 15.714942, 15.614066, 15.523672, 15.368212, 15.179720, - 14.941207, 14.619801, 14.262209, 14.073663, 13.925602, - 13.819464, 13.775217, 13.740590, 13.710759}, - {19.516939, 19.164714, 18.914881, 18.562657, 18.119012, // FREQ9 - 17.826808, 17.516992, 17.164833, 16.915093, 16.721394, - 16.563135, 16.313676, 16.120337, 15.962597, 15.829401, - 15.714039, 15.612925, 15.522267, 15.366202, 15.176613, - 14.935812, 14.608414, 14.235819, 14.032225, 13.866132, - 13.741981, 13.688539, 13.645876, 13.608454}, - {19.516939, 19.164714, 18.914880, 18.562657, 18.119009, // FREQ10 - 17.826803, 17.516982, 17.164810, 16.915052, 16.721330, - 16.563043, 16.313513, 16.120083, 15.962231, 15.828904, - 15.713391, 15.612108, 15.521260, 15.364758, 15.174377, - 14.931912, 14.600083, 14.215909, 13.999955, 13.817969, - 13.676626, 13.613849, 13.562692, 13.516939}, - {19.516939, 19.164713, 18.914880, 18.562656, 18.119008, // FREQ11 - 17.826799, 17.516974, 17.164793, 16.915022, 16.721283, - 16.562976, 16.313392, 16.119895, 15.961961, 15.828537, - 15.712911, 15.611502, 15.520513, 15.363687, 15.172715, - 14.929003, 14.593814, 14.200566, 13.974434, 13.778545, - 13.621032, 13.548931, 13.488931, 13.434153}, - {19.516939, 19.164713, 18.914880, 18.562655, 18.119006, // FREQ12 - 17.826796, 17.516969, 17.164780, 16.914999, 16.721247, - 16.562924, 16.313301, 16.119752, 15.961755, 15.828257, - 15.712546, 15.611041, 15.519944, 15.362870, 15.171447, - 14.926778, 14.588984, 14.188523, 13.953966, 13.745966, - 13.573403, 13.492115, 13.423028, 13.358576}, - {19.516939, 19.164713, 18.914880, 18.562655, 18.119005, // FREQ13 - 17.826794, 17.516964, 17.164770, 16.914981, 16.721219, - 16.562884, 16.313230, 16.119641, 15.961595, 15.828039, - 15.712262, 15.610681, 15.519501, 15.362233, 15.170457, - 14.925038, 14.585188, 14.178914, 13.937343, 13.718804, - 13.532347, 13.442104, 13.363780, 13.289052}, - {19.516939, 19.164713, 18.914879, 18.562655, 18.119004, // FREQ14 - 17.826792, 17.516961, 17.164762, 16.914967, 16.721197, - 16.562852, 16.313173, 16.119552, 15.961468, 15.827866, - 15.712036, 15.610396, 15.519149, 15.361728, 15.169670, - 14.923652, 14.582152, 14.171135, 13.923684, 13.695974, - 13.496762, 13.397869, 13.310243, 13.224682}, - {19.516939, 19.164713, 18.914879, 18.562654, 18.119003, // FREQ15 - 17.826791, 17.516958, 17.164756, 16.914956, 16.721179, - 16.562826, 16.313127, 16.119481, 15.961365, 15.827726, - 15.711854, 15.610166, 15.518864, 15.361319, 15.169034, - 14.922532, 14.579688, 14.164756, 13.912343, 13.676639, - 13.465764, 13.358576, 13.261657, 13.164756}}; - static float XL[6][6][29] = { - {{-30.274422, -29.048572, -28.181067, -26.962272, -25.437868, // X1s - -24.444170, -23.404269, -22.248421, -21.454163, -20.858944, - -20.390346, -19.694283, -19.200905, -18.835387, -18.556686, - -18.339364, -18.168213, -18.030238, -17.826632, -17.633456, - -17.461067, -17.322353, -17.245241, -17.223162, -17.211266, - -17.204840, -17.202587, -17.200999, -17.199715}, - {-31.177414, -29.951530, -29.083850, -27.864712, -26.339031, // X2s - -25.343652, -24.299685, -23.134693, -22.327692, -21.716473, - -21.228927, -20.487480, -19.941059, -19.517455, -19.178033, - -18.899376, -18.668043, -18.471683, -18.160149, -17.830286, - -17.492277, -17.172499, -16.965517, -16.901255, -16.865263, - -16.845632, -16.838714, -16.833696, -16.829681}, - {-31.705705, -30.479739, -29.612265, -28.392746, -26.866974, // X3s - -25.871133, -24.826672, -23.659806, -22.850344, -22.235989, - -21.744734, -20.993964, -20.435725, -19.998364, -19.643303, - -19.347420, -19.097776, -18.881962, -18.529746, -18.137370, - -17.701228, -17.231454, -16.873769, -16.748412, -16.674666, - -16.633129, -16.617776, -16.606984, -16.598091}, - {-32.080641, -30.854674, -29.986801, -28.767697, -27.241693, // X4s - -26.245685, -25.200974, -24.033538, -23.223063, -22.607845, - -22.115266, -21.360872, -20.798453, -20.355878, -19.995174, - -19.692644, -19.435600, -19.211713, -18.841933, -18.420428, - -17.932110, -17.363567, -16.873130, -16.680219, -16.559751, - -16.488746, -16.462241, -16.443053, -16.427763}, - {-32.371142, -31.145245, -30.277611, -29.058332, -27.532386, // X5s - -26.536299, -25.491539, -24.323724, -23.512880, -22.897091, - -22.403960, -21.648140, -21.083702, -20.638728, -20.275002, - -19.969127, -19.708598, -19.480857, -19.102318, -18.665521, - -18.148008, -17.516456, -16.921283, -16.663742, -16.492247, - -16.386117, -16.345903, -16.316173, -16.291778}, - {-32.608820, -31.382756, -30.515126, -29.295866, -27.769793, // X6s - -26.773814, -25.728819, -24.560932, -23.750086, -23.133811, - -22.640288, -21.883631, -21.318035, -20.871913, -20.506426, - -20.198858, -19.936428, -19.706400, -19.322760, -18.877373, - -18.342274, -17.669792, -16.995256, -16.680122, -16.457336, - -16.312694, -16.256489, -16.214113, -16.178612}}, - {{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {-35.779538, -34.184208, -33.083933, -31.512708, -29.543604, // X2p - -28.256123, -26.903279, -25.387738, -24.333408, -23.531477, - -22.889415, -21.907557, -21.178842, -20.610306, -20.152156, - -19.774043, -19.458248, -19.189136, -18.759267, -18.299831, - -17.823327, -17.365980, -17.066362, -16.972218, -16.919695, - -16.890892, -16.880696, -16.873357, -16.867478}, - {-36.234105, -34.655854, -33.538432, -31.967064, -29.997698, // X3p - -28.709867, -27.356451, -25.839127, -24.782259, -23.977343, - -23.331485, -22.340276, -21.599900, -21.017917, -20.544424, - -20.149344, -19.815760, -19.527654, -19.058410, -18.538322, - -17.967020, -17.364676, -16.918642, -16.765111, -16.675798, - -16.625318, -16.607492, -16.594210, -16.583614}, - {-36.585694, -35.007703, -33.890016, -32.318668, -30.349350, // X4p - -29.061334, -27.707618, -26.189677, -25.132040, -24.325956, - -23.678826, -22.684226, -21.939671, -21.352566, -20.873369, - -20.471723, -20.130813, -19.835172, -19.348733, -18.800381, - -18.178384, -17.480038, -16.904760, -16.685329, -16.550262, - -16.471169, -16.442151, -16.420831, -16.403759}, - {-36.866137, -35.287883, -34.170413, -32.599199, -30.629663, // X5p - -29.341564, -27.987755, -26.469536, -25.411517, -24.604882, - -23.957191, -22.961135, -22.214481, -21.625034, -21.142933, - -20.738297, -20.393941, -20.094254, -19.599261, -19.036165, - -18.385686, -17.626125, -16.948476, -16.665818, -16.480643, - -16.367024, -16.324502, -16.292865, -16.266917}, - {-37.098169, -35.519950, -34.402525, -32.831070, -30.861699, // X6p - -29.573885, -28.219694, -26.701459, -25.643044, -24.836230, - -24.188105, -23.191275, -22.443490, -21.852666, -21.369042, - -20.962634, -20.616374, -20.314553, -19.814673, -19.242970, - -18.575541, -17.775947, -17.020568, -16.681448, -16.445735, - -16.294606, -16.235710, -16.191866, -16.154983}}, - {{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {-41.364414, -39.434006, -38.066663, -36.143204, -33.730242, // X3d - -32.150245, -30.487089, -28.617809, -27.311427, -26.313205, - -25.509946, -24.270587, -23.339149, -22.602299, -21.924436, - -21.493723, -21.063954, -20.691590, -20.080654, -19.397357, - -18.637161, -17.823176, -17.209853, -16.996234, -16.871214, - -16.800539, -16.775144, -16.756765, -16.741919}, - {-41.585694, -39.655304, -38.288039, -36.364454, -33.951410, // X4d - -32.371226, -30.707789, -28.837992, -27.530994, -26.531796, - -25.727043, -24.484484, -23.549206, -22.807462, -22.198909, - -21.686891, -21.250382, -20.870478, -20.243060, -19.532238, - -18.722925, -17.815346, -17.075994, -16.798160, -16.628568, - -16.529588, -16.493472, -16.467238, -16.445815}, - {-41.816885, -39.886598, -38.519116, -36.595706, -34.182651, // X5d - -32.602365, -30.938792, -29.068803, -27.761491, -26.761551, - -25.956256, -24.712472, -23.775049, -23.031086, -22.420027, - -21.905038, -21.464940, -21.081321, -20.445565, -19.720393, - -18.883701, -17.916497, -17.077571, -16.738117, -16.519620, - -16.387033, -16.337715, -16.301341, -16.271391}, - {-42.024362, -40.094064, -38.726686, -36.803137, -34.390124, // X6d - -32.809866, -31.146180, -29.276029, -27.968300, -26.968324, - -26.162701, -24.918051, -23.979662, -23.234506, -22.621799, - -22.105162, -21.663212, -21.277514, -20.637026, -19.903484, - -19.050185, -18.044511, -17.129904, -16.735338, -16.467566, - -16.298269, -16.232977, -16.184230, -16.143922}}, - {{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {-47.062815, -44.780358, -43.163100, -40.887314, -38.030685, // X4f - -36.158301, -34.185235, -31.963719, -30.407089, -29.214529, - -28.252197, -26.761810, -25.634821, -24.737662, -23.998757, - -23.374580, -22.839980, -22.373323, -21.598611, -20.713453, - -19.693804, -18.530997, -17.563112, -17.193424, -16.965517, - -16.832288, -16.783370, -16.747717, -16.718672}, - {-47.128880, -44.846322, -43.229046, -40.953347, -38.096716, // X5f - -36.224291, -34.250943, -32.029199, -30.472360, -29.279276, - -28.316408, -26.824527, -25.695751, -24.796176, -24.054627, - -23.427631, -22.889877, -22.419401, -21.636478, -20.737351, - -19.690904, -18.469715, -17.404053, -16.973748, -16.697901, - -16.531879, -16.469784, -16.423961, -16.386588}, - {-47.267412, -44.984913, -43.367636, -41.091842, -38.235239, // X6f - -36.362731, -34.389528, -32.167518, -30.610443, -29.417223, - -28.453971, -26.961283, -25.831491, -24.930907, -24.187725, - -23.559075, -23.019383, -22.547066, -21.759545, -20.852145, - -19.789541, -18.530522, -17.390884, -16.906727, -16.582667, - -16.380139, -16.302886, -16.245236, -16.197380}}, - {{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {-52.894711, -50.260082, -48.392958, -45.765034, -42.464679, // X5g - -40.300146, -38.017153, -35.443424, -33.636754, -32.250427, - -31.129593, -29.389103, -28.068001, -27.012118, -26.138711, - -25.398332, -24.761042, -24.202462, -23.268415, -22.188504, - -20.919298, -19.415147, -18.073478, -17.521544, -17.163795, - -16.946562, -16.865194, -16.805098, -16.755865}, - {-52.845039, -50.210247, -48.343069, -45.715131, -42.414728, // X6g - -40.250164, -37.967149, -35.393156, -33.586496, -32.199833, - -31.078643, -29.337458, -27.969702, -26.958401, -26.083595, - -25.341555, -24.702345, -24.141808, -23.203287, -22.115356, - -20.830007, -19.288694, -17.874057, -17.268729, -16.863465, - -16.610369, -16.513883, -16.442010, -16.382570}}, - {{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, - {-58.850334, -55.863542, -53.746437, -50.766409, -47.022317, // X6h - -44.565391, -41.972509, -39.046704, -36.990356, -35.410261, - -34.131188, -32.140740, -30.626018, -29.411767, -28.404701, - -27.548439, -26.808936, -26.159088, -25.067378, -23.795088, - -22.279431, -20.436907, -18.711058, -17.957760, -17.446882, - -17.124901, -17.001376, -16.909196, -16.832806}}}; - static float EKARZAS[29] = {10000., 4444., 2500., 1111., 400., 204.1, 100., 44.44, - 25., 16., 11.11, 6.25, 4., 2.778, 2.041, 1.562, 1.235, 1., 0.6944, 0.4444, - 0.25, 0.1111, 0.04, 0.02041, 0.01, 0.004444, 0.0025, 0.001111, 0.}; - double FREQLG, X, FREQN15[29]; - int I; - - FREQLG = log10(FREQ / ZEFF2); - if (N <= 15) - { - if (L >= N || N > 6) - { - if (FREQLG < FREQN[N - 1][28]) - return 0.; - for (I = 2; I < 30; I++) - { - if (FREQLG > FREQN[N - 1][I - 1]) - break; - } - X = (FREQLG - FREQN[N - 1][I - 1]) / (FREQN[N - 1][I - 2] - FREQN[N - 1][I - 1]) * - (XN[N - 1][I - 2] - XN[N - 1][I - 1]) + - XN[N - 1][I - 1]; - return exp(X * 2.30258509299405e0) / ZEFF2; - } - if (FREQLG < FREQN[N - 1][28]) - return 0.; - - for (I = 2; I < 30; I++) - { - if (FREQLG > FREQN[N - 1][I - 1]) - break; - } - X = (FREQLG - FREQN[N - 1][I - 1]) / (FREQN[N - 1][I - 2] - FREQN[N - 1][I - 1]) * - (XL[L][N - 1][I - 2] - XL[L][N - 1][I - 1]) + - XL[L][N - 1][I - 1]; - return exp(X * 2.30258509299405e0) / ZEFF2; - } - - FREQN15[28] = log10(109677.576 * 2.99792458e10 / (N * N)); - if (FREQLG < FREQN15[28]) - return 0.; - for (I = 2; I < 29; I++) - { - FREQN15[I - 1] = log10((EKARZAS[I - 1] + 1. / (N * N)) * 109677.576 * 2.99792458e10); - if (FREQLG > FREQN15[I - 1]) - break; - } - - X = (FREQLG - FREQN15[I - 1]) / (FREQN15[I - 2] - FREQN15[I - 1]) * - (XN[14][I - 2] - XN[14][I - 1]) + - XN[14][I - 1]; - return exp(X * 2.30258509299405e0) / ZEFF2; -} - -double COULX(int N, double freq, double Z) -{ - static double A[6] = {0.9916, 1.105, 1.101, 1.101, 1.102, 1.0986}, - B[6] = {2.719e3, -2.375e4, -9.863e3, -5.765e3, -3.909e3, -2.704e3}, - C[6] = {-2.268e10, 4.077e8, 1.035e8, 4.593e7, 2.371e7, 1.229e7}; - double CLX, FREQ1; - int n; - - n = (N + 1) * (N + 1); - if (freq < Z * Z * 3.28805e15 / n) - return 0.; - - FREQ1 = freq * 1.e-10; - CLX = 0.2815 / FREQ1 / FREQ1 / FREQ1 / n / n / (N + 1) * Z * Z * Z * Z; - if (N >= 6) - return CLX; - if (N == 0) - { - CLX *= COULBF1S(FREQ, Z); - return CLX; - } - CLX *= (A[N] + (B[N] + C[N] * (Z * Z / FREQ1)) * (Z * Z / FREQ1)); - return CLX; -} - -double COULFF(int J, int NZ) -{ - static double Z4LOG[6] = {0., 1.20412, 1.90849, 2.40824, 2.79588, 3.11261}, - A[12][11] = { - {5.53, 5.49, 5.46, 5.43, 5.40, 5.25, 5.00, 4.69, 4.48, 4.16, 3.85}, - {4.91, 4.87, 4.84, 4.80, 4.77, 4.63, 4.40, 4.13, 3.87, 3.52, 3.27}, - {4.29, 4.25, 4.22, 4.18, 4.15, 4.02, 3.80, 3.57, 3.27, 2.98, 2.70}, - {3.64, 3.61, 3.59, 3.56, 3.54, 3.41, 3.22, 2.97, 2.70, 2.45, 2.20}, - {3.00, 2.98, 2.97, 2.95, 2.94, 2.81, 2.65, 2.44, 2.21, 2.01, 1.81}, - {2.41, 2.41, 2.41, 2.41, 2.41, 2.32, 2.19, 2.02, 1.84, 1.67, 1.50}, - {1.87, 1.89, 1.91, 1.93, 1.95, 1.90, 1.80, 1.68, 1.52, 1.41, 1.30}, - {1.33, 1.39, 1.44, 1.49, 1.55, 1.56, 1.51, 1.42, 1.33, 1.25, 1.17}, - {0.90, 0.95, 1.00, 1.08, 1.17, 1.30, 1.32, 1.30, 1.20, 1.15, 1.11}, - {0.55, 0.58, 0.62, 0.70, 0.85, 1.01, 1.15, 1.18, 1.15, 1.11, 1.08}, - {0.33, 0.36, 0.39, 0.46, 0.59, 0.76, 0.97, 1.09, 1.13, 1.10, 1.08}, - {0.19, 0.21, 0.24, 0.28, 0.38, 0.53, 0.76, 0.96, 1.08, 1.09, 1.09}}; - double GAMLOG, HVKTLG, P, Q, CLFF; - int IGAM, IHVKT; - - GAMLOG = 10.39638 - TLOG[J] / 1.15129 + Z4LOG[NZ - 1]; - IGAM = min((int)(GAMLOG + 7.), 10); - if (IGAM < 1) - IGAM = 1; - - HVKTLG = (FREQLG - TLOG[J]) / 1.15129 - 20.63764; - IHVKT = min((int)(HVKTLG + 9.), 11); - if (IHVKT < 1) - IHVKT = 1; - P = GAMLOG - (IGAM - 7); - Q = HVKTLG - (IHVKT - 9); - CLFF = (1. - P) * ((1. - Q) * A[IHVKT - 1][IGAM - 1] + Q * A[IHVKT][IGAM - 1]) + - P * ((1. - Q) * A[IHVKT - 1][IGAM] + Q * A[IHVKT][IGAM]); - return CLFF; -} - -void HOP(double *ahyd, int iH1, int iH2) /* REQUIRES FUNCTIONS COULX AND COULFF */ -{ - double BOLT[MOSIZE][8], EXLIM[MOSIZE], FREET[MOSIZE], BOLTEX[MOSIZE]; - double CONT[8], H, CFREE, XR, EX, C, nH1; - int J, N; - - for (J = 0; J < NRHOX; J++) - { - nH1 = FRACT[J][iH1]; - for (N = 0; N < 8; N++) - BOLT[J][N] = exp(-13.595 * (1. - 1. / (N + 1) / (N + 1)) / TKEV[J]) * - 2. * (N + 1) * (N + 1) * nH1 / RHO[J]; - FREET[J] = XNE[J] * FRACT[J][iH2] / (sqrt(T[J]) * RHO[J]); - XR = nH1 / 13.595 * TKEV[J] / RHO[J]; - BOLTEX[J] = exp(-13.427 / TKEV[J]) * XR; - EXLIM[J] = exp(-13.595 / TKEV[J]) * XR; - } - for (N = 0; N < 8; N++) - CONT[N] = COULX(N, FREQ, 1.); - CFREE = 3.6919e8 / (FREQ * FREQ); - C = ((2.815e29 / FREQ) / FREQ) / FREQ; - for (J = 0; J < NRHOX; J++) - { - EX = BOLTEX[J]; - if (FREQ < 4.05933e13) - EX = EXLIM[J] / EHVKT[J]; - H = (CONT[6] * BOLT[J][6] + CONT[7] * BOLT[J][7] + (EX - EXLIM[J]) * C + - COULFF(J, 1) * FREET[J] / FREQ * CFREE) * - STIM[J]; - for (N = 0; N < 6; N++) - H += CONT[N] * BOLT[J][N] * (1. - EHVKT[J]); - ahyd[J] = H; - } - return; -} - -void HRAYOP(double *sigh, int iH1) -{ - double WAVE, WW, SIG, nH1; - int J; - - WAVE = CLIGHT / min(FREQ, 2.463e15); // Wavelength in Angstroems - WW = WAVE * WAVE; - SIG = (5.799e-13 + 1.422e-6 / WW + 2.784 / (WW * WW)) / (WW * WW); - for (J = 0; J < NRHOX; J++) - sigh[J] = SIG * FRACT[J][iH1] * 2. / RHO[J]; - return; -} - -void H2PLOP(double *ah2p, int iH1, int iH2) -{ - double FR, ES, FREQ15, nH1; - int J; - - if (FREQ > 3.28805e15) - return; - FR = -3.0233e3 + (3.7797e2 + (-1.82496e1 + (3.9207e-1 - 3.1672e-3 * FREQLG) * - FREQLG) * - FREQLG) * - FREQLG; - FREQ15 = FREQ * 1.e-15; - ES = -7.342e-3 + (-2.409 + (1.028 + (-0.4230 + (0.1224 - 0.01351 * FREQ15) * - FREQ15) * - FREQ15) * - FREQ15) * - FREQ15; - for (J = 0; J < NRHOX; J++) - { - // ah2p[J]=exp(-ES/TKEV[J]+FR)*2.*FRACT[J][iH1]*FRACT[J][iH2]/RHO[J]*STIM[J]; - nH1 = FRACT[J][iH1] * 2; - ah2p[J] = exp(-ES / TKEV[J] + FR) * nH1 * FRACT[J][iH2] / RHO[J] * STIM[J]; - // printf("%d %10.5g %10.5g\n",J,ah2p[J],STIM[J]); - } - return; -} - -void HMINOP_old(double *ahmin, int iH1, int iHmin) -{ - double HMINBF, HMINFF, H, FREQ1, B, C, HMINFR, nH1; - int J; - - FREQ1 = FREQ * 1.e-10; - B = (1.3727e-15 + 4.3748 / FREQ) / FREQ1; - C = -2.5993e-7 / (FREQ1 * FREQ1); - if (FREQ <= 1.8259e14) - HMINBF = 0.; - else if (FREQ >= 2.111e14) - HMINBF = 6.801e-10 + (5.358e-3 + (1.481e3 + (-5.519e7 + - 4.808e11 / FREQ1) / - FREQ1) / - FREQ1) / - FREQ1; - else - HMINBF = 3.695e-6 + (-1.251e-1 + 1.052e3 / FREQ1) / FREQ1; - for (J = 0; J < NRHOX; J++) - { - // HMINFF=(B+C/T[J])*FRACT[J][iH1]*XNE[J]*2.e-20; - nH1 = FRACT[J][iH1] * 2; - HMINFF = (B + C / T[J]) * nH1 * XNE[J] * 1.e-20; - if (T[J] > 7730.) - HMINFR = exp(0.7552 / TKEV[J]) / (2. * 2.4148E15 * T[J] * sqrt(T[J])) * FRACT[J][iH1] * XNE[J]; - // Bug fixed 2007-12-15: Partition function of H- is 1 and not 2 as we used - // before: - else - HMINFR = FRACT[J][iHmin]; - // printf("T: %10.1f Kurucz: %11.6e EOS: %11.6e\n",T[J], - // exp(0.7552/TKEV[J])/(2.*2.4148E15*T[J]* - // sqrt(T[J]))*FRACT[J][iH1]*XNE[J],FRACT[J][iHmin]); - H = HMINBF * (1. - EHVKT[J]) * HMINFR * 1.e-10; - ahmin[J] = (H + HMINFF) / RHO[J]; - } - return; -} - -void HMINOP(double *ahmin, int iH1, int iHmin) -{ - // From Mathisen (1984), after Wishart (1979) and Broad & Reinhardt (1976) - static double WBF[85] = {18.00, 19.60, 21.40, 23.60, 26.40, 29.80, 34.30, - 40.40, 49.10, 62.60, 111.30, 112.10, 112.67, 112.95, 113.05, - 113.10, 113.20, 113.23, 113.50, 114.40, 121.00, 139.00, 164.00, - 175.00, 200.00, 225.00, 250.00, 275.00, 300.00, 325.00, 350.00, - 375.00, 400.00, 425.00, 450.00, 475.00, 500.00, 525.00, 550.00, - 575.00, 600.00, 625.00, 650.00, 675.00, 700.00, 725.00, 750.00, - 775.00, 800.00, 825.00, 850.00, 875.00, 900.00, 925.00, 950.00, - 975.00, 1000.00, 1025.00, 1050.00, 1075.00, 1100.00, 1125.00, 1150.00, - 1175.00, 1200.00, 1225.00, 1250.00, 1275.00, 1300.00, 1325.00, 1350.00, - 1375.00, 1400.00, 1425.00, 1450.00, 1475.00, 1500.00, 1525.00, 1550.00, - 1575.00, 1600.00, 1610.00, 1620.00, 1630.00, 1643.91}; - static double BF[85] = {0.067, 0.088, 0.117, 0.155, 0.206, 0.283, 0.414, - 0.703, 1.24, 2.33, 11.60, 13.90, 24.30, 66.70, 95.00, - 56.60, 20.00, 14.60, 8.50, 7.10, 5.43, 5.91, 7.29, - 7.918, 9.453, 11.08, 12.75, 14.46, 16.19, 17.92, 19.65, - 21.35, 23.02, 24.65, 26.24, 27.77, 29.23, 30.62, 31.94, - 33.17, 34.32, 35.37, 36.32, 37.17, 37.91, 38.54, 39.07, - 39.48, 39.77, 39.95, 40.01, 39.95, 39.77, 39.48, 39.06, - 38.53, 37.89, 37.13, 36.25, 35.28, 34.19, 33.01, 31.72, - 30.34, 28.87, 27.33, 25.71, 24.02, 22.26, 20.46, 18.62, - 16.74, 14.85, 12.95, 11.07, 9.211, 7.407, 5.677, 4.052, - 2.575, 1.302, 0.8697, 0.4974, 0.1989, 0.}; - // Bell and Berrington J.Phys.B,vol. 20, 801-806,1987. - static double WAVEK[22] = {.50, .40, .35, .30, .25, .20, .18, .16, .14, .12, .10, .09, - .08, .07, .06, .05, .04, .03, .02, .01, .008, .006}; - static double THETAFF[11] = { - 0.5, 0.6, 0.8, 1.0, 1.2, 1.4, 1.6, 1.8, 2.0, 2.8, 3.6}; - static double FF[22][11] = { - // FFBEG= - {.0178, .0222, .0308, .0402, .0498, .0596, .0695, .0795, .0896, .131, .172}, // 1823 - {.0228, .0280, .0388, .0499, .0614, .0732, .0851, .0972, .110, .160, .211}, // 2278 - {.0277, .0342, .0476, .0615, .0760, .0908, .105, .121, .136, .199, .262}, // 2604 - {.0364, .0447, .0616, .0789, .0966, .114, .132, .150, .169, .243, .318}, // 3038 - {.0520, .0633, .0859, .108, .131, .154, .178, .201, .225, .321, .418}, // 3645 - {.0791, .0959, .129, .161, .194, .227, .260, .293, .327, .463, .602}, // 4557 - {.0965, .117, .157, .195, .234, .272, .311, .351, .390, .549, .711}, // 5063 - {.121, .146, .195, .241, .288, .334, .381, .428, .475, .667, .861}, // 5696 - {.154, .188, .249, .309, .367, .424, .482, .539, .597, .830, 1.07}, // 6510 - {.208, .250, .332, .409, .484, .557, .630, .702, .774, 1.06, 1.36}, // 7595 - {.293, .354, .468, .576, .677, .777, .874, .969, 1.06, 1.45, 1.83}, // 9113 - // FFEND= - {.358, .432, .572, .702, .825, .943, 1.06, 1.17, 1.28, 1.73, 2.17}, // 10126 - {.448, .539, .711, .871, 1.02, 1.16, 1.29, 1.43, 1.57, 2.09, 2.60}, // 11392 - {.579, .699, .924, 1.13, 1.33, 1.51, 1.69, 1.86, 2.02, 2.67, 3.31}, // 13019 - {.781, .940, 1.24, 1.52, 1.78, 2.02, 2.26, 2.48, 2.69, 3.52, 4.31}, // 15189 - {1.11, 1.34, 1.77, 2.17, 2.53, 2.87, 3.20, 3.51, 3.80, 4.92, 5.97}, // 18227 - {1.73, 2.08, 2.74, 3.37, 3.90, 4.50, 5.01, 5.50, 5.95, 7.59, 9.06}, // 22784 - {3.04, 3.65, 4.80, 5.86, 6.86, 7.79, 8.67, 9.50, 10.3, 13.2, 15.6}, // 30378 - {6.79, 8.16, 10.7, 13.1, 15.3, 17.4, 19.4, 21.2, 23.0, 29.5, 35.0}, // 45567 - {27.0, 32.4, 42.6, 51.9, 60.7, 68.9, 76.8, 84.2, 91.4, 117., 140.}, // 91134 - {42.3, 50.6, 66.4, 80.8, 94.5, 107., 120., 131., 142., 183., 219.}, // 113918 - {75.1, 90.0, 118., 144., 168., 191., 212., 234., 253., 325., 388.}}; // 151890 - - double WFFLOG[22], FFLOG[11][22], FFTT[11], THETA[MOSIZE], FFTHETA[MOSIZE]; - double WAVE[1], WAVELOG[1], XHMIN[MOSIZE], FFTLOG[1], H, HMINBF[1], HMINFF; - int J, IWAVE, ITHETA, MAXWAVE; - - for (IWAVE = 0; IWAVE < 22; IWAVE++) - { - // 91.134 number taken from Bell and Berrington - WFFLOG[IWAVE] = log(91.134e0 / WAVEK[IWAVE]); - for (ITHETA = 0; ITHETA < 11; ITHETA++) - FFLOG[ITHETA][IWAVE] = log(FF[IWAVE][ITHETA] * 1.e-26); - } - - for (J = 0; J < NRHOX; J++) - { - THETA[J] = 5040. / T[J]; - // .754209 Hotop and Lineberger J. Phys. Chem. Ref. Data Vol. 14, 731-752, 1985 - XHMIN[J] = exp(0.754209 / TKEV[J]) / (2. * 2.4148e15 * T[J] * sqrt(T[J])) * FRACT[J][iH1] * XNE[J]; - } - WAVE[0] = CLIGHT / FREQ * 0.1; // Wavelength in nanometers - WAVELOG[0] = log(WAVE[0]); - for (ITHETA = 0; ITHETA < 11; ITHETA++) - { - LINTER(WFFLOG, FFLOG[ITHETA], 22, WAVELOG, FFTLOG, 1); - FFTT[ITHETA] = exp(FFTLOG[0]) / THETAFF[ITHETA] * 5040. * 1.380658e-16; - } - - HMINBF[0] = 0.; - if (FREQ > 1.82365E14) - MAXWAVE = MAP1(WBF, BF, 85, WAVE, HMINBF, 1); - for (J = 0; J < NRHOX; J++) - { - LINTER(THETAFF, FFTT, 11, THETA + J, FFTHETA + J, 1); - HMINFF = FFTHETA[J] * FRACT[J][iH1] * 2. * XNE[J] / RHO[J]; - // H=HMINBF[0]*1.e-18*(1.-EHVKT[J])*XHMIN[J]/RHO[J]; - H = HMINBF[0] * 1.e-18 * (1. - EHVKT[J]) * FRACT[J][iHmin] * PARTITION_FUNCTIONS[J][iHmin] / RHO[J]; - ahmin[J] = H + HMINFF; - } - return; -} - -void HE1OP(double *ahe1, int iHe1, int iHe2) /* REQUIRES FUNCTION COULFF. Needs update!!! */ -{ - double BOLT[MOSIZE][10], EXLIM[MOSIZE], BOLTEX[MOSIZE], FREET[MOSIZE], TRANS[10]; - double FREQ3, CFREE, C, HE1, EX, XRLOG; - static double G[10] = {1., 3., 1., 9., 3., 3., 1., 9., 20., 3.}, - HEFREQ[10] = {5.9452090E15, 1.1528440E15, 0.9603331E15, 0.8761076E15, - 0.8147104E15, 0.4519048E15, 0.4030971E15, 0.3821191E15, - 0.3660215E15, 0.3627891E15}, - CHI[10] = {0., 19.819, 20.615, 20.964, 21.217, 22.718, 22.920, 23.006, - 23.073, 23.086}; - int J, N, NMIN, IMIN; - - for (J = 0; J < NRHOX; J++) - { - for (N = 0; N < 10; N++) - { - BOLT[J][N] = exp(-CHI[N] / TKEV[J] + log(FRACT[J][iHe1]) - log(RHO[J])) * G[N]; - } - FREET[J] = XNE[J] * 1.e-10 * FRACT[J][iHe2] * 1.e-10 / RHO[J] / sqrt(T[J]) * 1.e-10; - /* XRLOG=log(FRACT[J][iHe1]*(4/2/13.595)*TKEV[J]/RHO[J]); */ - XRLOG = log(FRACT[J][iHe1] * (2. / 13.595) * TKEV[J] / RHO[J]); - BOLTEX[J] = exp(-23.730 / TKEV[J] + XRLOG); - EXLIM[J] = exp(-24.587 / TKEV[J] + XRLOG); - } - FREQ3 = FREQ * 1.e-10; - FREQ3 = FREQ3 * FREQ3 * FREQ3; - CFREE = 3.6919e8 / FREQ3; - C = 2.815e-1 / FREQ3; - for (NMIN = 0; NMIN < 10; NMIN++) - { - TRANS[NMIN] = 0; - IMIN = NMIN; - if (HEFREQ[NMIN] <= FREQ) - break; - } - - switch (IMIN) - { - case 0: - TRANS[0] = exp(33.32e0 - 2.e0 * FREQLG); - case 1: - TRANS[1] = exp(-390.026e0 + (21.035e0 - 0.318e0 * FREQLG) * FREQLG); - case 2: - TRANS[2] = exp(26.83e0 - 1.91e0 * FREQLG); - case 3: - TRANS[3] = exp(61.21e0 - 2.9e0 * FREQLG); - case 4: - TRANS[4] = exp(81.35e0 - 3.5e0 * FREQLG); - case 5: - TRANS[5] = exp(12.69e0 - 1.54e0 * FREQLG); - case 6: - TRANS[6] = exp(23.85e0 - 1.86e0 * FREQLG); - case 7: - TRANS[7] = exp(49.30e0 - 2.60e0 * FREQLG); - case 8: - TRANS[8] = exp(85.20e0 - 3.69e0 * FREQLG); - case 9: - TRANS[9] = exp(58.81e0 - 2.89e0 * FREQLG); - default: - break; - } - - for (J = 0; J < NRHOX; J++) - { - EX = BOLTEX[J]; - if (FREQ < 2.055e14) - EX = EXLIM[J] / EHVKT[J]; - HE1 = (EX - EXLIM[J]) * C; - for (N = 0; N < 10; N++) - HE1 += TRANS[N] * BOLT[J][N]; - ahe1[J] = (HE1 + COULFF(J, 1) * FREET[J] * CFREE) * STIM[J]; - } - return; -} - -double CROSSHE(double FREQ) -{ - // Marr, G.V. and West, J.B. Atomic Data and Nuclear Data Tables, - // vol 18, 497-508, 1976. - static double X505[92] = {7.58, 7.46, 7.33, 7.19, 7.06, 6.94, 6.81, - 6.68, 6.55, 6.43, 6.30, 6.18, 6.05, 5.93, 5.81, 5.69, 5.57, - 5.45, 5.33, 5.21, 5.10, 4.98, 4.87, 4.76, 4.64, 4.53, 4.42, - 4.31, 4.20, 4.09, 4.00, 3.88, 3.78, 3.68, 3.57, 3.47, 3.37, - 3.27, 3.18, 3.08, 2.98, 2.89, 2.80, 2.70, 2.61, 2.52, 2.44, - 2.35, 2.26, 2.18, 2.10, 2.02, 1.94, 1.86, 1.78, 1.70, 1.63, - 1.55, 1.48, 1.41, 1.34, 1.28, 1.21, 1.14, 1.08, 1.02, .961, - .903, .847, .792, .738, .687, .637, .588, .542, .497, .454, - .412, .373, .335, .299, .265, .233, .202, .174, .147, .123, - .100, .0795, .0609, .0443, .0315}, - X50[16] = {.0315, .0282, .0250, .0220, .0193, .0168, .0145, .0124, - .0105, .00885, .00736, .00604, .00489, .00389, .00303, .00231}, - X20[11] = {.00231, .00199, .00171, .00145, .00122, .00101, .000832, - .000673, .000535, .000417, .000318}, - X10[21] = {.000318, .000274, .000235, .000200, .000168, .000139, .000115, - .000093, .000074, .000057, .000044, .000032, .000023, .000016, .000010, - .000006, .000003, .000001, .0000006, .0000003, 0.}; - double WAVE; - int i; - - if (FREQ < 5.945209e15) - return 0.; - WAVE = CLIGHT / FREQ; - if (WAVE > 50.) - { - i = 93. - (WAVE - 50.) / 5.; - i = min(92, max(2, i)); - return ((WAVE - (92 - i) * 5 - 50) / 5. * (X505[i - 2] - X505[i - 1]) + X505[i - 1]) * 1.e-18; - } - if (WAVE > 20.) - { - i = 17. - (WAVE - 20.) / 2.; - i = min(16, max(2, i)); - return ((WAVE - (16 - i) * 2 - 20) / 2. * (X50[i - 2] - X50[i - 1]) + X50[i - 1]) * 1.e-18; - } - if (WAVE > 10.) - { - i = 12. - (WAVE - 10.) / 1.; - i = min(11, max(2, i)); - return ((WAVE - (11 - i) * 1 - 10) / 1. * (X20[i - 2] - X20[i - 1]) + X20[i - 1]) * 1.e-18; - } - i = 22. - WAVE / 0.5; - i = min(21, max(2, i)); - return ((WAVE - (21 - i) * 0.5) / 0.5 * (X10[i - 2] - X10[i - 1]) + X10[i - 1]) * 1.e-18; -} - -double HE111S(double FREQ) -{ - // Following Mathisen - static double W[64] = { - 504.3, 501.5, 498.7, 493.3, 488.1, 480.3, 477.8, 454.0, 443.0, - 395.0, 356.4, 348.2, 324.6, 302.0, 298.1, 275.6, 260.6, 256.2, - 239.4, 224.6, 220., 215, 210., 205., 200., 195., 190., - 185., 180., 175., 170., 165., 160., 155., 150., 145., - 135., 130., 125., 120., 115., 110., 105., 100., 95., - 90., 85., 80., 75., 70., 65., 60., 55., 50., - 45., 40., 35., 30., 25., 20., 15., 10., 5., 0.}, - X[64] = {7.346, 7.317, 7.259, 7.143, 7.030, 6.857, 6.800, 6.284, 6.041, 4.977, 4.138, 3.961, 3.474, 3.025, 2.945, 2.522, 2.259, 2.179, 1.901, 1.684, 1.61, 1.53, 1.45, 1.38, 1.30, 1.22, 1.14, 1.08, 1.02, 0.961, 0.903, 0.847, 0.792, 0.738, 0.687, 0.637, 0.542, 0.497, 0.454, 0.412, 0.373, 0.335, 0.299, 0.265, 0.233, 0.202, 0.174, 0.147, 0.124, 0.103, 0.0840, 0.0676, 0.0535, 0.0414, .0311, .0266, .0158, .0104, .00637, .00349, .00161, .00054, .000083, 0.}; - double WAVE; - int i; - - if (FREQ < 5.945209e15) - return 0.; - WAVE = CLIGHT / FREQ; - for (i = 1; i < 64; i++) - if (WAVE > W[i]) - break; - return ((WAVE - W[i]) / (W[i - 1] - W[i]) * (X[i - 1] - X[i]) + X[i]) * 1.e-18; -} - -double HE12s1S(double FREQ) -{ - static double FREQ1S[16] = { - 15.947182, 15.913654, 15.877320, 15.837666, 15.794025, - 15.745503, 15.690869, 15.628361, 15.555317, 15.467455, - 15.357189, 15.289399, 15.251073, 15.209035, 15.162487, - 14.982421}, - X1S[16] = {-19.635557, -19.159345, -18.958474, -18.809535, -18.676481, -18.546006, -18.410962, -18.264821, -18.100205, -17.909165, -17.684370, -17.557867, -17.490360, -17.417876, -17.349386, -17.084441}; - double FREQLG10, WAVENO, EK, EPS, X; - int i; - - if (FREQ < 32033.214e0 * CLIGHTcm) - return 0; - - if (FREQ > 2.4 * 109722.267e0 * CLIGHTcm) - { - WAVENO = FREQ / CLIGHTcm; - EK = (WAVENO - 32033.214e0) / 109722.267e0; - EPS = 2. * (EK - 2.612316e0) / 0.00322e0; - return 0.008175e0 * pow(484940. / WAVENO, 2.71) * 8.067e-18 * - (EPS + 76.21) * (EPS + 76.21) / (1. + EPS * EPS); - } - - FREQLG10 = log10(FREQ); - for (i = 1; i < 16; i++) - if (FREQLG10 > FREQ1S[i]) - break; - X = (FREQLG10 - FREQ1S[i]) / (FREQ1S[i - 1] - FREQ1S[i]) * - (X1S[i - 1] - X1S[i]) + - X1S[i]; - return pow10(X); -} - -double HE12s3S(double FREQ) -{ - static double FREQ3S[16] = { - 15.956523, 15.923736, 15.888271, 15.849649, 15.807255, - 15.760271, 15.707580, 15.647601, 15.577992, 15.495055, - 15.392451, 15.330345, 15.295609, 15.257851, 15.216496, - 15.061770}, - X3S[16] = {-18.426022, -18.610700, -18.593051, -18.543304, -18.465513, -18.378707, -18.278574, -18.164329, -18.033346, -17.882435, -17.705542, -17.605584, -17.553459, -17.500667, -17.451318, -17.266686}; - double FREQLG10, WAVENO, EK, EPS, X; - int i; - - if (FREQ < 38454.691 * CLIGHTcm) - return 0.; - - if (FREQ > 2.4 * 109722.267 * CLIGHTcm) - { - WAVENO = FREQ / CLIGHTcm; - EK = (WAVENO - 38454.691e0) / 109722.267e0; - EPS = 2. * (EK - 2.47898e0) / 0.000780e0; - return 0.01521e0 * pow(470310.e0 / WAVENO, 3.12) * - 8.067e-18 * (EPS - 122.4e0) * (EPS - 122.4e0) / (1. + EPS * EPS); - } - - FREQLG10 = log10(FREQ); - for (i = 1; i < 16; i++) - if (FREQLG10 > FREQ3S[i]) - break; - X = (FREQLG10 - FREQ3S[i]) / (FREQ3S[i - 1] - FREQ3S[i]) * - (X3S[i - 1] - X3S[i]) + - X3S[i]; - return pow10(X); -} - -double HE12p1P(double FREQ) -{ - static double FREQ1P[16] = { - 15.939981, 15.905870, 15.868850, 15.828377, 15.783742, - 15.733988, 15.677787, 15.613218, 15.537343, 15.445346, - 15.328474, 15.255641, 15.214064, 15.168081, 15.116647, - 14.911002}, - X1P[16] = {-18.798876, -19.685922, -20.011664, -20.143030, -20.091354, -19.908333, -19.656788, -19.367745, -19.043016, -18.674484, -18.240861, -17.989700, -17.852015, -17.702677, -17.525347, -16.816344}; - double FREQLG10, WAVENO, X, EK, EPS1S, EPS1D; - int i; - - if (FREQ < 27175.76 * CLIGHTcm) - return 0; - - if (FREQ > 2.4 * 109722.267 * CLIGHTcm) - { - WAVENO = FREQ / CLIGHTcm; - EK = (WAVENO - 27175.76e0) / 109722.267e0; - EPS1S = 2. * (EK - 2.446534e0) / 0.01037e0; - EPS1D = 2. * (EK - 2.59427e0) / 0.00538e0; - return 0.9487e-3 * pow(466750. / WAVENO, 3.69) * 8.067e-18 * - ((EPS1S - 29.30) * (EPS1S - 29.30) / (1. + EPS1S * EPS1S) + - (EPS1D + 172.4) * (EPS1D + 172.4) / (1. + EPS1D * EPS1D)); - } - - FREQLG10 = log10(FREQ); - for (i = 1; i < 16; i++) - if (FREQLG10 > FREQ1P[i]) - break; - X = (FREQLG10 - FREQ1P[i]) / (FREQ1P[i - 1] - FREQ1P[i]) * - (X1P[i - 1] - X1P[i]) + - X1P[i]; - return pow10(X); -} - -double HE12p3P(double FREQ) -{ - static double FREQ3P[16] = { - 15.943031, 15.909169, 15.872441, 15.832318, 15.788107, - 15.738880, 15.683351, 15.619667, 15.545012, 15.454805, - 15.340813, 15.270195, 15.230054, 15.185821, 15.136567, - 14.942557}, - X3P[16] = {-19.791021, -19.697886, -19.591421, -19.471855, -19.337053, -19.183958, -19.009750, -18.807990, -18.570571, -18.288361, -17.943476, -17.738737, -17.624154, -17.497163, -17.403183, -17.032999}; - double FREQLG10, X; - int i; - - if (FREQ < 29223.753 * CLIGHTcm) - return 0.; - FREQLG10 = log10(FREQ); - for (i = 1; i < 16; i++) - if (FREQLG10 > FREQ3P[i]) - break; - X = (FREQLG10 - FREQ3P[i]) / (FREQ3P[i - 1] - FREQ3P[i]) * - (X3P[i - 1] - X3P[i]) + - X3P[i]; - return pow10(X); -} - -void HE1OP_new(double *ahe1, int iHe1, int iHe2) -{ - static double G[10] = {1., 3., 1., 9., 3., 3., 1., 9., 20., 3.}, - HEFREQ[10] = {5.945209e15, 1.152844e15, .9603331e15, - .8761076e15, .8147104e15, .4519048e15, .4030971e15, - .3821191e15, .3660215e15, .3627891E15}, - CHI[10] = {0., 19.819, 20.615, 20.964, 21.217, - 22.718, 22.920, 23.006, 23.073, 23.086}; - double BOLT[10][MOSIZE], EXLIM[MOSIZE], TRANS[10], TRANS1S[10], - TRANSN[27], BOLTN[27][MOSIZE], BOLTEX[MOSIZE], - FREET[MOSIZE]; - double RYD, XR, XRLOG, FREQ3, FREQHE, ELIM, ZEFF2, CFREE, C, HE1, EX; - int J, N, IMIN, NMIN; - - RYD = 109722.273 * CLIGHTcm; - for (J = 0; J < NRHOX; J++) - { - for (N = 0; N < 10; N++) - BOLT[N][J] = exp(-CHI[N] / TKEV[J]) * G[N] * FRACT[J][iHe1] / RHO[J]; - for (N = 3; N < 27; N++) - BOLTN[N][J] = exp(-24.587 * (1. - 1. / (N * N)) / TKEV[J]) * 4. * N * N * FRACT[J][iHe1] / RHO[J]; - // FREET[J]=XNE[J]*XNF(J,4)/RHO(J)/SQRT(T(J)) - FREET[J] = XNE[J] * 1.e-10 * FRACT[J][iHe2] * PARTITION_FUNCTIONS[J][iHe2] * - 1.e-10 / RHO[J] / sqrt(T[J]) * 1.e-10; - // XR=XNFP(J,3)*(4./2./13.595)*TKEV(J)/RHO(J) - XRLOG = log(FRACT[J][iHe1] * (2. / 13.595) * TKEV[J] / RHO[J]); - BOLTEX[J] = exp(-23.730 / TKEV[J] + XRLOG); - EXLIM[J] = exp(-24.587 / TKEV[J] + XRLOG); - // ahe1[J]=0.1; - } - FREQ3 = FREQ * 1.e-10; - FREQ3 = FREQ3 * FREQ3 * FREQ3; - CFREE = 3.6919e8 / FREQ3; - C = 2.815e-1 / FREQ3; - - for (NMIN = 0; NMIN < 10; NMIN++) - { - TRANS[NMIN] = 0; - IMIN = NMIN + 1; - if (HEFREQ[NMIN] <= FREQ) - break; - IMIN = 0; - } - switch (IMIN) - { - case 0: - { - for (J = 0; J < NRHOX; J++) - { - EX = (FREQ < 2.055e14) ? EXLIM[J] / EHVKT[J] : BOLTEX[J]; - HE1 = (EX - EXLIM[J]) * C; - ahe1[J] = (HE1 + COULFF(J, 1) * FREET[J] * CFREE) * STIM[J]; - } - return; - } - case 1: - TRANS[0] = CROSSHE(FREQ); - case 2: - TRANS[1] = HE12s3S(FREQ); - case 3: - TRANS[2] = HE12s1S(FREQ); - case 4: - TRANS[3] = HE12p3P(FREQ); - case 5: - TRANS[4] = HE12p1P(FREQ); - case 6: - TRANS[5] = XKARZAS(FREQ, 1.236439e0, 3, 0); // 1s3s 3S - case 7: - TRANS[6] = XKARZAS(FREQ, 1.102898e0, 3, 0); // 1s3s 1S - case 8: - TRANS[7] = XKARZAS(FREQ, 1.045499e0, 3, 1); // 1s3p 3P - case 9: - TRANS[8] = XKARZAS(FREQ, 1.001427e0, 3, 2); // 1s3d 3D+1D - case 10: - TRANS[9] = XKARZAS(FREQ, 0.9926e0, 3, 1); // 1s3p 1P - default: - break; - } - // HeII n=2 - ELIM = 527490.06e0; - FREQHE = (ELIM - 171135.00e0) * CLIGHTcm; - if (FREQ >= FREQHE) - { - ZEFF2 = FREQHE / RYD; - TRANS[4] += XKARZAS(FREQ, ZEFF2, 1, 0); - FREQHE = (ELIM - 169087.e0) * CLIGHTcm; - } - if (FREQ >= FREQHE) - { - ZEFF2 = FREQHE / RYD; - TRANS[3] += XKARZAS(FREQ, ZEFF2, 1, 0); - FREQHE = (ELIM - 166277.546e0) * CLIGHTcm; - } - if (FREQ >= FREQHE) - { - ZEFF2 = FREQHE / RYD; - TRANS[2] += XKARZAS(FREQ, ZEFF2, 1, 0); - FREQHE = (ELIM - 159856.069e0) * CLIGHTcm; - } - if (FREQ < FREQHE) - { - ZEFF2 = FREQHE / RYD; - TRANS[1] += XKARZAS(FREQ, ZEFF2, 1, 0); - } - - // HeII n=3 - ELIM = 588451.59e0; - FREQHE = (ELIM - 186209.471e0) * CLIGHTcm; - if (FREQ >= FREQHE) - { - ZEFF2 = FREQHE / RYD; - TRANS[9] += XKARZAS(FREQ, ZEFF2, 1, 0); - FREQHE = (ELIM - 186101.e0) * CLIGHTcm; - } - if (FREQ >= FREQHE) - { - ZEFF2 = FREQHE / RYD; - TRANS[8] += XKARZAS(FREQ, ZEFF2, 1, 0); - FREQHE = (ELIM - 185564.e0) * CLIGHTcm; - } - if (FREQ >= FREQHE) - { - ZEFF2 = FREQHE / RYD; - TRANS[7] += XKARZAS(FREQ, ZEFF2, 1, 0); - FREQHE = (ELIM - 184864.e0) * CLIGHTcm; - } - if (FREQ >= FREQHE) - { - ZEFF2 = FREQHE / RYD; - TRANS[6] += XKARZAS(FREQ, ZEFF2, 1, 0); - FREQHE = (ELIM - 183236.e0) * CLIGHTcm; - } - if (FREQ >= FREQHE) - { - ZEFF2 = FREQHE / RYD; - TRANS[5] += XKARZAS(FREQ, ZEFF2, 1, 0); - if (FREQ >= 1.25408e16) - { - for (N = 4; N < 28; N++) - { - ZEFF2 = 4.e0 - 3.e0 / (N * N); - TRANSN[N - 1] = XKARZAS(FREQ, ZEFF2, 1, 0); - } - } - } - // printf("IMIN=%d, FREQ=%g\n",IMIN,FREQ); - // return; - for (J = 0; J < NRHOX; J++) - { - EX = (FREQ < 2.055e14) ? EXLIM[J] / EHVKT[J] : BOLTEX[J]; - HE1 = (EX - EXLIM[J]) * C; - for (N = IMIN - 1; N < 10; N++) - HE1 += TRANS[N] * BOLT[N][J]; - if (FREQ >= 1.25408e16) - { - for (N = 3; N < 27; N++) - HE1 += TRANSN[N] * BOLTN[N][J]; - } - ahe1[J] = (HE1 + COULFF(J, 1) * FREET[J] * CFREE) * STIM[J]; - } -} - -void HE2OP(double *ahe2, int iHe2, int iHe3) /* REQUIRES FUNCTIONS COULX AND COULFF */ -{ - /* FREQUENCIES ARE 4X HYDROGEN, CHI ARE FOR ION POT=54.403 */ - double HE2, C, CFREE, EX, FREQ3, BLTARG, BLTLOG, EXLLOG, - XRLOG; - double CONT[9], BOLT[MOSIZE][9], EXLIM[MOSIZE], FREET[MOSIZE], BOLTEX[MOSIZE]; - int J, N; - - for (J = 0; J < NRHOX; J++) - { - for (N = 0; N < 9; N++) - { - BLTARG = (54.403 - 54.403 / (N + 1) / (N + 1)) / TKEV[J] + log(RHO[J]); - BOLT[J][N] = (FRACT[J][iHe2] == 0.0 || BLTARG > 80.) ? 0. : exp(-BLTARG) * 2. * (N + 1) * (N + 1) * FRACT[J][iHe2]; - } - FREET[J] = XNE[J] * FRACT[J][iHe3] / sqrt(T[J]) / RHO[J]; - /* XRLOG=log(TKEV[J]*(2/2/13.595)/RHO[J]); */ - XRLOG = log(TKEV[J] / 13.595 / RHO[J]); - BLTLOG = 53.859 / TKEV[J] - XRLOG; - BOLTEX[J] = (FRACT[J][iHe2] == 0.0 || BLTLOG > 80.) ? 0. : FRACT[J][iHe2] * exp(-BLTLOG); - EXLLOG = 54.403 / TKEV[J] - XRLOG; - EXLIM[J] = (FRACT[J][iHe2] == 0.0 || EXLLOG > 80.) ? 0. : FRACT[J][iHe2] * exp(-EXLLOG); - } - // for(N=0; N<9; N++) CONT[N]=COULX(N, FREQ, 2.); - for (N = 0; N < 9; N++) - CONT[N] = XKARZAS(FREQ, 4.e0, N + 1, N + 1); - FREQ3 = (FREQ * 1.e-05); - FREQ3 = FREQ3 * FREQ3 * FREQ3; - CFREE = 3.6919e-07 / FREQ3 * 4.; - C = 2.815e14 * 2. * 2. / FREQ3; - for (J = 0; J < NRHOX; J++) - { - EX = BOLTEX[J]; - if (FREQ < 1.31522e14) - EX = EXLIM[J] / EHVKT[J]; - HE2 = (EX - EXLIM[J]) * C; - for (N = 0; N < 9; N++) - HE2 = HE2 + CONT[N] * BOLT[J][N]; - HE2 = (HE2 + COULFF(J, 2) * CFREE * FREET[J]) * STIM[J]; - ahe2[J] = (HE2 < 1.e-30) ? 0. : HE2; - } - return; -} - -void HEMIOP(double *ahemin, int iHe1) -{ - double A, B, C; - int J; - - A = 3.397e-26 + (-5.216e-11 + 7.039e05 / FREQ) / FREQ; - B = -4.116e-22 + (1.067e-06 + 8.135e09 / FREQ) / FREQ; - C = 5.081e-17 + (-8.724e-03 - 5.659e12 / FREQ) / FREQ; - for (J = 0; J < NRHOX; J++) - ahemin[J] = (A * T[J] + B + C / T[J]) * XNE[J] * FRACT[J][iHe1] / RHO[J] * 1.E-20; - return; -} - -void HERAOP(double *sighe, int iHe1) -{ - double WAVE, WW, SIG, S1; - int J; - - WAVE = 2.997925e3 / min(FREQ * 1.e-15, 5.15); // wavelength in Angstroems - WW = WAVE * WAVE; - S1 = 1. + (2.44e5 + 5.94e10 / (WW - 2.90e5)) / WW; - SIG = 5.484e-14 / WW / WW * S1 * S1; - for (J = 0; J < NRHOX; J++) - sighe[J] = SIG * FRACT[J][iHe1] / RHO[J]; - return; -} - -double C1OP(int J) /* CROSS-SECTION */ -{ - double C1240, C1444, X1240, X1444, X1100; - - C1240 = 5. * exp(-1.264 / TKEV[J]); - C1444 = exp(-2.683 / TKEV[J]); - X1444 = 0.; - X1240 = 0.; - X1100 = 0.; - if (FREQ >= 2.7254e15) - X1100 = SEATON(2.7254e15, 1.219e-17, 2.0, 3.317); - if (FREQ >= 2.4196e15) - X1240 = SEATON(2.4196e15, 1.030e-17, 1.5, 2.789); - if (FREQ >= 2.0761e15) - X1444 = SEATON(2.0761e15, 9.590e-18, 1.5, 3.501); - return X1100 * 9. + X1240 * C1240 + X1444 * C1444; -} - -double C1OP_new(int J) /* Cross-section */ -{ /* This routine is based on R.L. Kurucz Atlas12 */ - static double ELEV[25] = {79314.86, 78731.27, 78529.62, 78309.76, 78226.35, - 77679.82, 73975.91, 72610.72, 71374.90, 70743.95, - 69722.00, 68856.33, 61981.82, 60373.00, 21648.01, - 10192.63, 43.42, 16.42, 0.00, 119878.00, - 105798.70, 97878.00, 75254.93, 64088.85, 33735.20}, - GLEV[25] = {9., 3., 7., 15., 21., 5., 1., 5., 9., 3., 15., 3., 3., 9., 1., 5., 5., - 3., 1., 3., 3., 5., 12., 15., 5.}, - RYD = 109732.298; - double BOLT[25], X[25], Z, FREQ3, Z2FREQ, ZEFF2, ELIM, HCKT, WAVENO; - double A, B, EPS, XS0, XS1, XD0, XD1, XD2, GFACTOR, H; - int i, DEGEN; - - HCKT = HKT[J] * CLIGHTcm; - for (i = 0; i < 25; i++) - { - BOLT[i] = GLEV[i] * exp(-ELEV[i] * HCKT); - X[i] = 0.; - } - WAVENO = FREQ / CLIGHTcm; - Z = 1.; - FREQ3 = 2.815e29 / FREQ / FREQ / FREQ * Z * Z * Z * Z; - Z2FREQ = 1.e20 * FREQ / (Z * Z); - // ELIM=90820.42 - // C II 2P average - ELIM = 90862.70; - while (1) - { - // 2s2 2p3d 3P - // ELEV=79314.86 - if (WAVENO < ELIM - ELEV[0]) - break; - // GLEV=9. - ZEFF2 = 9. / RYD * (ELIM - ELEV[0]); - X[0] = XKARZAS(FREQ, ZEFF2, 3, 2); - // 2s2 2p3d 1P - // ELEV=78731.27 - if (WAVENO < ELIM - ELEV[1]) - break; - - // GLEV=3. - ZEFF2 = 9. / RYD * (ELIM - ELEV[1]); - X[1] = XKARZAS(FREQ, ZEFF2, 3, 2); - // 2s2 2p3d 1F - // ELEV=78529.62 - if (WAVENO < ELIM - ELEV[2]) - break; - - // GLEV=7. - ZEFF2 = 9. / RYD * (ELIM - ELEV[2]); - X[2] = XKARZAS(FREQ, ZEFF2, 3, 2); - // 2s2 2p3d 3D - // ELEV=78309.76 - if (WAVENO < ELIM - ELEV[3]) - break; - - // GLEV=15. - ZEFF2 = 9. / RYD * (ELIM - ELEV[3]); - X[3] = XKARZAS(FREQ, ZEFF2, 3, 2); - // 2s2 2p3d 3F - // ELEV=78226.35 - if (WAVENO < ELIM - ELEV[4]) - break; - - // GLEV=21. - ZEFF2 = 9. / RYD * (ELIM - ELEV[4]); - X[4] = XKARZAS(FREQ, ZEFF2, 3, 2); - // 2s2 2p3d 1D - // ELEV=77679.82 - if (WAVENO < ELIM - ELEV[5]) - break; - - // GLEV=5. - ZEFF2 = 9. / RYD * (ELIM - ELEV[5]); - X[5] = XKARZAS(FREQ, ZEFF2, 3, 2); - // 2s2 2p3p 1S - // ELEV=73975.91 - if (WAVENO < ELIM - ELEV[6]) - break; - - // GLEV=1. - ZEFF2 = 9. / RYD * (ELIM - ELEV[6]); - X[6] = XKARZAS(FREQ, ZEFF2, 3, 1); - // 2s2 2p3p 1D - // ELEV=72610.72 - if (WAVENO < ELIM - ELEV[7]) - break; - - // GLEV=5. - ZEFF2 = 9. / RYD * (ELIM - ELEV[7]); - X[7] = XKARZAS(FREQ, ZEFF2, 3, 1); - // 2s2 2p3p 3P - // ELEV=71374.90 - if (WAVENO < ELIM - ELEV[8]) - break; - - // GLEV=9. - ZEFF2 = 9. / RYD * (ELIM - ELEV[8]); - X[8] = XKARZAS(FREQ, ZEFF2, 3, 1); - // 2s2 2p3p 3S - // ELEV=70743.95 - if (WAVENO < ELIM - ELEV[9]) - break; - - // GLEV=3. - ZEFF2 = 9. / RYD * (ELIM - ELEV[9]); - X[9] = XKARZAS(FREQ, ZEFF2, 3, 1); - // 2s2 2p3p 3D - // ELEV=69722.00 - if (WAVENO < ELIM - ELEV[10]) - break; - - // GLEV=15. - ZEFF2 = 9. / RYD * (ELIM - ELEV[10]); - X[10] = XKARZAS(FREQ, ZEFF2, 3, 1); - // 2s2 2p3p 1P - // ELEV=68856.33 - if (WAVENO < ELIM - ELEV[11]) - break; - - // GLEV=3. - ZEFF2 = 9. / RYD * (ELIM - ELEV[11]); - X[11] = XKARZAS(FREQ, ZEFF2, 3, 1); - // 2s2 2p3s 1P - // ELEV=61981.82 - if (WAVENO < ELIM - ELEV[12]) - break; - - // GLEV=3. - ZEFF2 = 9. / RYD * (ELIM - ELEV[12]); - X[12] = XKARZAS(FREQ, ZEFF2, 3, 0); - // 2s2 2p3s 3P - // ELEV=60373.00 - if (WAVENO < ELIM - ELEV[13]) - break; - - // GLEV=9. - ZEFF2 = 9. / RYD * (ELIM - ELEV[13]); - X[13] = XKARZAS(FREQ, ZEFF2, 3, 0); - break; - } - - // C II 2s2 2p 2P1/2 - ELIM = 90820.42; - while (1) - { - // 2s2 2p2 1S - // ELEV=21648.01 - if (WAVENO < ELIM - ELEV[14]) - break; - - // GLEV=1. - // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. - // XS0=10.^(-16.80-(WAVENO-69172.400)/3.00/RYD) - XS0 = pow10(-16.80 - (WAVENO - ELIM + ELEV[14]) / 3.00 / RYD); - EPS = (WAVENO - 97700.) * 2. / 2743.; - A = 68.e-18; - B = 118.e-18; - // Fit to Burke, P.G. and Taylor, K.T. 1979, J. Phys. B, 12, 2971-2984. - XS1 = (A * EPS + B) / (EPS * EPS + 1.); - X[14] = (XS0 + XS1) / 3.; - // 2s2 2p2 1D - // ELEV=10192.63 - if (WAVENO < ELIM - ELEV[15]) - break; - - // GLEV=5. - // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. - // XD0=10.^(-16.80-(WAVENO-80627.760)/3.00/RYD) - XD0 = pow10(-16.80 - (WAVENO - ELIM + ELEV[15]) / 3.00 / RYD); - // Fit to Burke, P.G. and Taylor, K.T. 1979, J. Phys. B, 12, 2971-2984. - EPS = (WAVENO - 93917.) * 2. / 9230.; - A = 22.e-18; - B = 26.e-18; - XD1 = (A * EPS + B) / (EPS * EPS + 1.); - // Fit to Burke, P.G. and Taylor, K.T. 1979, J. Phys. B, 12, 2971-2984. - EPS = (WAVENO - 111130.) * 2. / 2743.; - A = -10.5e-18; - B = 46.e-18; - XD2 = (A * EPS + B) / (EPS * EPS + 1.); - X[15] = (XD0 + XD1 + XD2) * 1. / 3.; - // 2s2 2p2 3P2 - // ELEV=43.42 - if (WAVENO < ELIM - ELEV[16]) - break; - - // GLEV=5. - // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. - // X(16)=10.^(-16.80-(WAVENO-90777.000)/3.00/RYD)*1./3. - X[16] = pow10(-16.80 - (WAVENO - ELIM + ELEV[16]) / 3.00 / RYD) / 3.; - // 2s2 2p2 3P1 - // ELEV=16.42 - if (WAVENO < ELIM - ELEV[17]) - break; - - // GLEV=3. - // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. - // X(17)=10.^(-16.80-(WAVENO-90777.000)/3.00/RYD)*1./3. - X[17] = pow10(-16.80 - (WAVENO - ELIM + ELEV[17]) / 3.00 / RYD) / 3.; - // 2s2 2p2 3P0 - // ELEV=0. - if (WAVENO < ELIM - ELEV[18]) - break; - - // GLEV=1. - // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. - // X(18)=10.^(-16.80-(WAVENO-90777.000)/3.00/RYD)*1./3. - X[18] = pow10(-16.80 - (WAVENO - ELIM + ELEV[18]) / 3.00 / RYD) / 3.; - break; - } - - // C II 2s2 2p 2P3/2 - ELIM = 90820.42 + 63.42; - while (1) - { - // 2s2 2p2 1S - // ELEV=21648.01 - if (WAVENO < ELIM - ELEV[14]) - break; - - // GLEV=1. - // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. - // XS0=10.^(-16.80-(WAVENO-69172.400)/3.00/RYD) - XS0 = pow10(-16.80 - (WAVENO - ELIM + ELEV[14]) / 3.00 / RYD); - EPS = (WAVENO - 97700.) * 2. / 2743.; - A = 68.e-18; - B = 118.e-18; - // Fit to Burke, P.G. and Taylor, K.T. 1979, J. Phys. B, 12, 2971-2984. - XS1 = (A * EPS + B) / (EPS * EPS + 1.); - X[14] += (XS0 + XS1) * 2. / 3.; - // 2s2 2p2 1D - // ELEV=10192.63 - if (WAVENO < ELIM - ELEV[15]) - break; - - // GLEV=5. - // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. - // XD0=10.^(-16.80-(WAVENO-80627.760)/3.00/RYD) - XD0 = pow10(-16.80 - (WAVENO - ELIM + ELEV[15]) / 3.00 / RYD); - // Fit to Burke, P.G. and Taylor, K.T. 1979, J. Phys. B, 12, 2971-2984. - EPS = (WAVENO - 93917.) * 2. / 9230.; - A = 22.e-18; - B = 26.e-18; - XD1 = (A * EPS + B) / (EPS * EPS + 1.); - // Fit to Burke, P.G. and Taylor, K.T. 1979, J. Phys. B, 12, 2971-2984. - EPS = (WAVENO - 111130.) * 2. / 2743.; - A = -10.5e-18; - B = 46.e-18; - XD2 = (A * EPS + B) / (EPS * EPS + 1.); - X[15] += (XD0 + XD1 + XD2) * 2. / 3.; - // 2s2 2p2 3P2 - // ELEV=43.42 - if (WAVENO < ELIM - ELEV[16]) - - // GLEV=5. - // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. - // X(16)=10.^(-16.80-(WAVENO-90777.000)/3.00/RYD)*2./3. - X[16] += pow10(-16.80 - (WAVENO - ELIM + ELEV[16]) / 3.00 / RYD) * 2. / 3.; - // 2s2 2p2 3P1 - // ELEV=16.42 - if (WAVENO < ELIM - ELEV[17]) - break; - - // GLEV=3. - // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. - // X(17)=10.^(-16.80-(WAVENO-90777.000)/3.00/RYD)*2./3. - X[17] += pow10(-16.80 - (WAVENO - ELIM + ELEV[17]) / 3.00 / RYD) * 2. / 3.; - // 2s2 2p2 3P0 - // ELEV=0. - if (WAVENO < ELIM - ELEV[18]) - break; - - // GLEV=1. - // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. - // X(18)=10.^(-16.80-(WAVENO-90777.000)/3.00/RYD)/3. - // X[18]+=pow10(-16.80-(WAVENO-ELIM+ELEV[18])/3.00/RYD)*2./3.; - // Corrected to match the reference above - X[18] += pow10(-16.80 - (WAVENO - ELIM + ELEV[18]) / 3.00 / RYD) * 2. / 3.; - break; - } - - // C II 2s 2p2 4P1/2 - ELIM = 90820.42 + 43003.3; - while (1) - { - // 2s2p3 1P - // ELEV=119878. - if (WAVENO < ELIM - ELEV[19]) - break; - - // GLEV=3. - DEGEN = 3; - ZEFF2 = 4. / RYD * (ELIM - ELEV[19]); - X[19] = XKARZAS(FREQ, ZEFF2, 2, 1) * DEGEN; - // 2s2p3 3S - // ELEV=105798.7 - if (WAVENO < ELIM - ELEV[20]) - break; - - // GLEV=3. - DEGEN = 3; - ZEFF2 = 4. / RYD * (ELIM - ELEV[20]); - X[20] = XKARZAS(FREQ, ZEFF2, 2, 1) * DEGEN; - // 2s2p3 1D - // ELEV=97878. - if (WAVENO < ELIM - ELEV[21]) - break; - - // GLEV=5. - DEGEN = 3; - ZEFF2 = 4. / RYD * (ELIM - ELEV[21]); - X[21] = XKARZAS(FREQ, ZEFF2, 2, 1) * DEGEN; - // 2s2p3 3P - // ELEV=75254.93 - if (WAVENO < ELIM - ELEV[22]) - break; - - // GLEV=12. - DEGEN = 3; - ZEFF2 = 4. / RYD * (ELIM - ELEV[22]); - X[22] = XKARZAS(FREQ, ZEFF2, 2, 1) * DEGEN; - // 2s2p3 3D - // ELEV=64088.85 - if (WAVENO < ELIM - ELEV[23]) - break; - - // GLEV=15. - DEGEN = 3; - ZEFF2 = 4. / RYD * (ELIM - ELEV[23]); - X[23] = XKARZAS(FREQ, ZEFF2, 2, 1) * DEGEN; - // 2s2p3 5S - // ELEV=33735.20 - if (WAVENO < ELIM - ELEV[24]) - break; - - // GLEV=5. - DEGEN = 3; - ZEFF2 = 4. / RYD * (ELIM - ELEV[24]); - X[24] = XKARZAS(FREQ, ZEFF2, 2, 1) * DEGEN; - break; - } - - ELIM = 90820.42e0; - GFACTOR = 6.; - // N=4 TO INFINITY - H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * - (exp(-max(ELIM - RYD * Z * Z / 16., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); - // printf("%d %g %g %g %g %g\n", J, H, ELIM, WAVENO, ELIM-WAVENO, HCKT); - // C II 2s 2p2 4P1/2 - // ELIM=90820.42+43003.3 - for (i = 0; i < 25; i++) - H += X[i] * BOLT[i]; - return H; -} - -double MG1OP(int J) // CROSS-SECTION TIMES THE PARTITION FUNCTION -{ - static double PEACH[15][7] = - { - // TEMP: 4000 5000 6000 7000 8000 9000 10000 WAVE(A) - {-42.474, -42.350, -42.109, -41.795, -41.467, -41.159, -40.883}, // 1500 - {-41.808, -41.735, -41.582, -41.363, -41.115, -40.866, -40.631}, // 1550 - {-41.273, -41.223, -41.114, -40.951, -40.755, -40.549, -40.347}, // 1621 - {-45.583, -44.008, -42.957, -42.205, -41.639, -41.198, -40.841}, // 1622 - {-44.324, -42.747, -41.694, -40.939, -40.370, -39.925, -39.566}, // 2513 - {-50.969, -48.388, -46.630, -45.344, -44.355, -43.568, -42.924}, // 2514 - {-50.633, -48.026, -46.220, -44.859, -43.803, -42.957, -42.264}, // 3756 - {-53.028, -49.643, -47.367, -45.729, -44.491, -43.520, -42.736}, // 3757 - {-51.785, -48.352, -46.050, -44.393, -43.140, -42.157, -41.363}, // 6549 - {-52.285, -48.797, -46.453, -44.765, -43.486, -42.480, -41.668}, // 6550 - {-52.028, -48.540, -46.196, -44.507, -43.227, -42.222, -41.408}, // 7234 - {-52.384, -48.876, -46.513, -44.806, -43.509, -42.488, -41.660}, // 7235 - {-52.363, -48.856, -46.493, -44.786, -43.489, -42.467, -41.639}, // 7291 - {-54.704, -50.772, -48.107, -46.176, -44.707, -43.549, -42.611}, // 7292 - {-54.359, -50.349, -47.643, -45.685, -44.198, -43.027, -42.418}}; // 9000 - static double FREQMG[7] = {1.9341452e15, 1.8488510e15, 1.1925797e15, - 7.9804046e14, 4.5772110e14, 4.1440977e14, - 4.1113514e14}; - static double FLOG[9] = {35.32123, 35.19844, 35.15334, 34.71490, 34.31318, - 33.75728, 33.65788, 33.64994, 33.43947}; - static double TLG[7] = {8.29405, 8.51719, 8.69951, 8.85367, - 8.98720, 9.10498, 9.21034}; - double XWL1, XWL2, D, D1, DT; - int N, NT; - - NT = min(6, (int)floor(T[J] / 1000.) - 3); - if (NT < 1) - NT = 1; - DT = (TLOG[J] - TLG[NT - 1]) / (TLG[NT] - TLG[NT - 1]); - for (N = 0; N < 7; N++) - if (FREQ > FREQMG[N]) - break; - D = (FREQLG - FLOG[N]) / (FLOG[N + 1] - FLOG[N]); - if (N > 1) - N = 2 * N - 1; - D1 = 1.0 - D; - XWL1 = PEACH[N + 1][NT - 1] * D + PEACH[N][NT - 1] * D1; - XWL2 = PEACH[N + 1][NT] * D + PEACH[N][NT] * D1; - return exp(XWL1 * (1.0 - DT) + XWL2 * DT); -} - -double MG1OP_new(int J) /* Cross-section */ -{ /* This routine is based on R.L. Kurucz Atlas12 */ - static double ELEV[15] = {54676.710, 54676.438, 54192.284, 53134.642, 49346.729, - 47957.034, 47847.797, 46403.065, 43503.333, 41197.043, - 35051.264, 21919.178, 21870.464, 21850.405, 0.}; - static double GLEV[15] = {21., 7., 15., 5., 3., 15., 9., 5., 1., 3., 3., 5., 3., 1., 1.}; - static double RYD = 109732.298e0, ELIM = 61671.02e0, Z = 1., GFACTOR = 2.; - double BOLT[15], X[15], FREQ3, WAVENO, H, HCKT, ZEFF2; - int i; - - HCKT = HKT[J] * CLIGHTcm; - for (i = 0; i < 15; i++) - { - BOLT[i] = GLEV[i] * exp(-ELEV[i] * HCKT); - X[i] = 0.; - } - FREQ3 = 2.815e29 / FREQ / FREQ / FREQ * Z * Z * Z * Z; - WAVENO = FREQ / CLIGHTcm; - - // 3s4f 3F - // ELEV=54676.710 - if (WAVENO < ELIM - ELEV[0]) - { - H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * - (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); - // Commented out because all X are zero. - // for(i=0; i<15; i++) H+=X[i]*BOLT[i]; - return H; - } - // GLEV=21. - ZEFF2 = 16. / RYD * (ELIM - ELEV[0]); - X[0] = XKARZAS(FREQ, ZEFF2, 4, 3); - // 3s4f 1F - // ELEV=54676.438 - if (WAVENO < ELIM - ELEV[1]) - { - H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * - (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); - for (i = 0; i < 1; i++) - H += X[i] * BOLT[i]; - return H; - } - // GLEV=7. - ZEFF2 = 16. / RYD * (ELIM - ELEV[1]); - X[1] = XKARZAS(FREQ, ZEFF2, 4, 3); - // 3s4d 3D - // ELEV=54192.284 - if (WAVENO < ELIM - ELEV[2]) - { - H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * - (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); - for (i = 0; i < 2; i++) - H += X[i] * BOLT[i]; - return H; - } - // GLEV=15. - ZEFF2 = 16. / RYD * (ELIM - ELEV[2]); - X[2] = XKARZAS(FREQ, ZEFF2, 4, 2); - // 3s4d 1D - // ELEV=53134.642 - if (WAVENO < ELIM - ELEV[3]) - { - H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * - (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); - for (i = 0; i < 3; i++) - H += X[i] * BOLT[i]; - return H; - } - // GLEV=5. - ZEFF2 = 16. / RYD * (ELIM - ELEV[3]); - X[3] = XKARZAS(FREQ, ZEFF2, 4, 2); - // 3s4p 1P - // ELEV=49346.729 - if (WAVENO < ELIM - ELEV[4]) - { - H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * - (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); - for (i = 0; i < 4; i++) - H += X[i] * BOLT[i]; - return H; - } - // GLEV=3. - ZEFF2 = 16. / RYD * (ELIM - ELEV[4]); - X[4] = XKARZAS(FREQ, ZEFF2, 4, 1); - // 3s3d 3D - // ELEV=47957.034 - if (WAVENO < ELIM - ELEV[5]) - { - H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * - (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); - for (i = 0; i < 5; i++) - H += X[i] * BOLT[i]; - return H; - } - // GLEV=15. - X[5] = 25.e-18 * pow(13713.986e0 / WAVENO, 2.7); - // 3s4p 3P - // ELEV=47847.797 - if (WAVENO < ELIM - ELEV[6]) - { - H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * - (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); - for (i = 0; i < 6; i++) - H += X[i] * BOLT[i]; - return H; - } - // GLEV=9. - X[6] = 33.8e-18 * pow((13823.223e0 / WAVENO), 2.8); - // 3s3d 1D - // ELEV=46403.065 - if (WAVENO < ELIM - ELEV[7]) - { - H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * - (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); - for (i = 0; i < 7; i++) - H += X[i] * BOLT[i]; - return H; - } - // GLEV=5. - X[7] = 45.e-18 * pow((15267.955e0 / WAVENO), 2.7); - // 3s4s 1S - // ELEV=43503.333 - if (WAVENO < ELIM - ELEV[8]) - { - H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * - (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); - for (i = 0; i < 8; i++) - H += X[i] * BOLT[i]; - return H; - } - // GLEV=1. - X[8] = 0.43e-18 * pow((18167.687e0 / WAVENO), 2.6); - // 3s4s 3S - // ELEV=41197.043 - if (WAVENO < ELIM - ELEV[9]) - { - H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * - (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); - for (i = 0; i < 9; i++) - H += X[i] * BOLT[i]; - return H; - } - // GLEV=3. - X[9] = 2.1e-18 * pow((20473.617e0 / WAVENO), 2.6); - // 2s3p 1P - // ELEV=35051.264 - if (WAVENO < ELIM - ELEV[10]) - { - H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * - (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); - for (i = 0; i < 10; i++) - H += X[i] * BOLT[i]; - return H; - } - // GLEV=3. - X[10] = 16.e-18 * pow((26619.756e0 / WAVENO), 2.1) - - 7.8e-18 * pow((26619.756e0 / WAVENO), 9.5); - // 3s3p 3P - // ELEV=21911.178 - if (WAVENO < ELIM - ELEV[11]) - { - H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * - (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); - for (i = 0; i < 11; i++) - H += X[i] * BOLT[i]; - return H; - } - // GLEV=5. - ZEFF2 = 9. / RYD * (ELIM - ELEV[11]); - X[11] = 20.e-18 * pow(39759.842e0 / WAVENO, 2.7); - X[11] = max(X[11], 40.e-18 * pow(39759.842e0 / WAVENO, 14.)); - // 3s3p 3P - // ELEV=21870.464 - if (WAVENO < ELIM - ELEV[12]) - { - H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * - (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); - for (i = 0; i < 12; i++) - H += X[i] * BOLT[i]; - return H; - } - // GLEV=3. - ZEFF2 = 9. / RYD * (ELIM - ELEV[12]); - X[12] = 20.e-18 * pow((39759.842 / WAVENO), 2.7); - X[12] = max(X[12], 40.e-18 * pow((39759.842e0 / WAVENO), 14.)); - // 3s3p 3P0 - // ELEV=21850.405 - if (WAVENO < ELIM - ELEV[13]) - { - H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * - (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); - for (i = 0; i < 13; i++) - H += X[i] * BOLT[i]; - return H; - } - // GLEV=1. - ZEFF2 = 9. / RYD * (ELIM - ELEV[13]); - X[13] = 20.e-18 * pow((39759.842e0 / WAVENO), 2.7); - X[13] = max(X[13], 40.e-18 * pow((39759.842e0 / WAVENO), 14.)); - // 3s2 1S - // ELEV=0. - if (WAVENO < ELIM - ELEV[14]) - { - H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * - (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); - for (i = 0; i < 14; i++) - H += X[i] * BOLT[i]; - return H; - } - // GLEV=1. - X[14] = 1.1e-18 * pow((ELIM - ELEV[14]) / WAVENO, 10.); - H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * - (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); - for (i = 0; i < 15; i++) - H += X[i] * BOLT[i]; - return H; -} - -double AL1OP(int J) -{ - return (FREQ >= 1.443e15) ? 2.1e-17 * pow(1.443e15 / FREQ, 3.) * 6 : 0.; -} - -double AL1OP_new(int J) /* Cross-section */ -{ /* This routine is based on R.L. Kurucz Atlas12 */ - double ELIM, WAVENO, F1, F2, al1op; - - WAVENO = FREQ / CLIGHTcm; - ELIM = 48278.37e0; - - if (WAVENO < (ELIM - 112.061e0)) - { - al1op = 0.; - } - else if (WAVENO >= (ELIM - 112.061e0) && WAVENO < ELIM) - { - // 3s2 3p 2P3/2 - // al1op=6.5e-17*((ELIM-112.061e0)/WAVENO)^5*4. - F1 = (ELIM - 112.061e0) / WAVENO; - F1 = F1 * F1 * F1 * F1 * F1 * 4.; - al1op = 6.5e-17 * F1; - } - else - { - // 3s2 3p 2P1/2 - // al1op=6.5e-17*((ELIM-112.061e0)/WAVENO)^5*4.+ - // 6.5E-17*(ELIM/WAVENO)^5*2.; - F1 = (ELIM - 112.061e0) / WAVENO; - F1 = F1 * F1 * F1 * F1 * F1 * 4.; - F2 = ELIM / WAVENO; - F2 = F2 * F2 * F2 * F2 * F2 * 2.; - al1op = 6.5e-17 * (F1 + F2); - } - return al1op; -} - -double SI1OP(int J) /* Cross-section */ -{ - static double PEACH[19][9] = - /* TEMP:4000 5000 6000 7000 8000 9000 10000 11000 12000 WAVE(A)*/ - {{38.136, 38.138, 38.140, 38.141, 38.143, 38.144, 38.144, 38.145, 38.145}, /* 1200 */ - {37.834, 37.839, 37.843, 37.847, 37.850, 37.853, 37.855, 37.857, 37.858}, /* 1400 */ - {37.898, 37.898, 37.897, 37.897, 37.897, 37.896, 37.895, 37.895, 37.894}, /* 1519 */ - {40.737, 40.319, 40.047, 39.855, 39.714, 39.604, 39.517, 39.445, 39.385}, /* 1520 */ - {40.581, 40.164, 39.893, 39.702, 39.561, 39.452, 39.366, 39.295, 39.235}, /* 1676 */ - {45.521, 44.456, 43.753, 43.254, 42.878, 42.580, 42.332, 42.119, 41.930}, /* 1677 */ - {45.520, 44.455, 43.752, 43.251, 42.871, 42.569, 42.315, 42.094, 41.896}, /* 1978 */ - {55.068, 51.783, 49.553, 47.942, 46.723, 45.768, 44.997, 44.360, 43.823}, /* 1979 */ - {53.868, 50.369, 48.031, 46.355, 45.092, 44.104, 43.308, 42.652, 42.100}, /* 5379 */ - {54.133, 50.597, 48.233, 46.539, 45.261, 44.262, 43.456, 42.790, 42.230}, /* 5380 */ - {54.051, 50.514, 48.150, 46.454, 45.176, 44.175, 43.368, 42.702, 42.141}, /* 5624 */ - {54.442, 50.854, 48.455, 46.733, 45.433, 44.415, 43.592, 42.912, 42.340}, /* 5625 */ - {54.320, 50.722, 48.313, 46.583, 45.277, 44.251, 43.423, 42.738, 42.160}, /* 6260 */ - {55.691, 51.965, 49.444, 47.615, 46.221, 45.119, 44.223, 43.478, 42.848}, /* 6261 */ - {55.661, 51.933, 49.412, 47.582, 46.188, 45.085, 44.189, 43.445, 42.813}, /* 6349 */ - {55.973, 52.193, 49.630, 47.769, 46.349, 45.226, 44.314, 43.555, 42.913}, /* 6350 */ - {55.922, 52.141, 49.577, 47.715, 46.295, 45.172, 44.259, 43.500, 42.858}, /* 6491 */ - {56.828, 52.821, 50.110, 48.146, 46.654, 45.477, 44.522, 43.730, 43.061}, /* 6492 */ - {56.657, 52.653, 49.944, 47.983, 46.491, 45.315, 44.360, 43.569, 42.901}}; /*6900 */ - /* 3P,1D,1S,1D,3D,3F,1D,3P */ - static double FREQSI[9] = {2.1413750e15, 1.97231650e15, 1.7879689e15, - 1.5152920e15, 0.55723927e15, 5.3295914e14, - 4.7886458e14, 4.72164220e14, 4.6185133e14}; - static double FLOG[11] = {35.45438, 35.30022, 35.21799, 35.11986, 34.95438, - 33.95402, 33.90947, 33.80244, 33.78835, 33.76626, - 33.70518}; - static double TLG[9] = {8.29405, 8.51719, 8.69951, 8.85367, 8.98720, - 9.10498, 9.21034, 9.30565, 9.39266}; - double D, DT, DD, XWL1, XWL2; - int NT, N; - - NT = min(8, (int)floor(T[J] / 1000.) - 3); - if (NT < 1) - NT = 1; - DT = (TLOG[J] - TLG[NT - 1]) / (TLG[NT] - TLG[NT - 1]); - for (N = 0; N < 9; N++) - if (FREQ > FREQSI[N]) - break; - D = (FREQLG - FLOG[N]) / (FLOG[N + 1] - FLOG[N]); - if (N > 1) - N = 2 * N - 1; - DD = 1. - D; - XWL1 = PEACH[N + 1][NT - 1] * D + PEACH[N][NT - 1] * DD; - XWL2 = PEACH[N + 1][NT] * D + PEACH[N][NT] * DD; - return exp(-(XWL1 * (1. - DT) + XWL2 * DT)) * 9.; -} - -double SI1OP_new(int J) /* Cross-section */ -{ /* This routine is based on R.L. Kurucz Atlas12 */ - static double ELEV[33] = { - 59962.284, 59100., 59077.112, 58893.40, 58801.529, - 58777., 57488.974, 56503.346, 54225.621, 53387.34, - 53362.24, 51612.012, 50533.424, 50189.389, 49965.894, - 49399.670, 49128.131, 48161.459, 47351.554, 47284.061, - 40991.884, 39859.920, 15394.370, 6298.850, 223.157, - 77.115, 0.000, 94000., 79664.0, 72000., - 56698.738, 45303.310, 33326.053}; - static double GLEV[33] = { - 9., 56., 15., 7., 3., 28., 21., 5., 15., 3., 7., 1., 9., 5., 21., - 3., 9., 15., 5., 3., 3., 9., 1., 5., 5., 3., 1., 3., 3., 5., 12., 15., 5.}; - double BOLT[33], X[33], HCKT, FREQ3, WAVENO, ELIM, RYD, ZEFF2, EPS, RESON1, - DEGEN, GFACTOR, aSi1op; - int I; - - HCKT = HKT[J] * CLIGHTcm; - FREQ3 = 2.815E29 / FREQ / FREQ / FREQ; - WAVENO = FREQ / CLIGHTcm; - RYD = 109732.298e0; - - for (I = 0; I < 33; I++) - { - BOLT[I] = GLEV[I] * exp(-ELEV[I] * HCKT); - X[I] = 0.; - } - - while (1) - { - // Si II 3s2 3p 2P average - ELIM = 65939.18e0; - - // 3s2 3p4d 3P - // ELEV=59962.284 - if (WAVENO < ELIM - ELEV[0]) - break; - - // GLEV=9. - ZEFF2 = 16. / RYD * (ELIM - ELEV[0]); - X[0] = XKARZAS(FREQ, ZEFF2, 4, 2); - // 3s2 3p4f (2P3/2)4f - // ELEV=59100. - if (WAVENO < ELIM - ELEV[1]) - break; - - // GLEV=56. - ZEFF2 = 16. / RYD * (ELIM - ELEV[1]); - X[1] = XKARZAS(FREQ, ZEFF2, 4, 3); - // 3s2 3p4d 3D - // ELEV=59077.112 - if (WAVENO < ELIM - ELEV[2]) - break; - - // GLEV=15. - ZEFF2 = 16. / RYD * (ELIM - ELEV[2]); - X[2] = XKARZAS(FREQ, ZEFF2, 4, 2); - // 3s2 3p4d 1F - // ELEV=58893.40 - if (WAVENO < ELIM - ELEV[3]) - break; - - // GLEV=7. - ZEFF2 = 16. / RYD * (ELIM - ELEV[3]); - X[3] = XKARZAS(FREQ, ZEFF2, 4, 2); - // 3s2 3p4d 1P - // ELEV=58801.529 - if (WAVENO < ELIM - ELEV[4]) - break; - - // GLEV=3. - ZEFF2 = 16. / RYD * (ELIM - ELEV[4]); - X[4] = XKARZAS(FREQ, ZEFF2, 4, 2); - // 3s2 3p4f (2P1/2)4f - // ELEV=58777. - if (WAVENO < ELIM - ELEV[5]) - break; - - // GLEV=28. - ZEFF2 = 16. / RYD * (ELIM - ELEV[5]); - X[5] = XKARZAS(FREQ, ZEFF2, 4, 3); - // 3s2 3p4d 3F - // ELEV=57488.974 - if (WAVENO < ELIM - ELEV[6]) - break; - - // GLEV=21. - ZEFF2 = 16. / RYD * (ELIM - ELEV[6]); - X[6] = XKARZAS(FREQ, ZEFF2, 4, 2); - // 3s2 3p4d 1D - // ELEV=56503.346 - if (WAVENO < ELIM - ELEV[7]) - break; - - // GLEV=5. - ZEFF2 = 16. / RYD * (ELIM - ELEV[7]); - X[7] = XKARZAS(FREQ, ZEFF2, 4, 2); - // 3s2 3p3d 3D - // ELEV=54225.621 - if (WAVENO < ELIM - ELEV[8]) - break; - - // GLEV=15. - ZEFF2 = 9. / RYD * (ELIM - ELEV[8]); - X[8] = XKARZAS(FREQ, ZEFF2, 3, 2); - // 3s2 3p3d 1P - // ELEV=53387.34 - if (WAVENO < ELIM - ELEV[9]) - break; - - // GLEV=3. - ZEFF2 = 9. / RYD * (ELIM - ELEV[9]); - X[9] = XKARZAS(FREQ, ZEFF2, 3, 2); - // 3s2 3p3d 1F - // ELEV=53362.24 - if (WAVENO < ELIM - ELEV[10]) - break; - - // GLEV=7. - ZEFF2 = 9. / RYD * (ELIM - ELEV[10]); - X[10] = XKARZAS(FREQ, ZEFF2, 3, 2); - // 3s2 3p4p 1S - // ELEV=51612.012 - if (WAVENO < ELIM - ELEV[11]) - break; - - // GLEV=1. - ZEFF2 = 16. / RYD * (ELIM - ELEV[11]); - X[11] = XKARZAS(FREQ, ZEFF2, 4, 1); - // 3s2 3p3d 3P - // ELEV=50533.424 - if (WAVENO < ELIM - ELEV[12]) - break; - - // GLEV=9. - ZEFF2 = 9. / RYD * (ELIM - ELEV[12]); - X[12] = XKARZAS(FREQ, ZEFF2, 3, 2); - // 3s2 3p4p 1D - // ELEV=50189.389 - if (WAVENO < ELIM - ELEV[13]) - break; - - // GLEV=5. - ZEFF2 = 16. / RYD * (ELIM - ELEV[13]); - X[13] = XKARZAS(FREQ, ZEFF2, 4, 1); - // 3s2 3p3d 3F - // ELEV=49965.894 - if (WAVENO < ELIM - ELEV[14]) - break; - - // GLEV=21. - ZEFF2 = 9. / RYD * (ELIM - ELEV[14]); - X[14] = XKARZAS(FREQ, ZEFF2, 3, 2); - // 3s2 3p4p 3S - // ELEV=49399.670 - if (WAVENO < ELIM - ELEV[15]) - break; - - // GLEV=3. - ZEFF2 = 16. / RYD * (ELIM - ELEV[15]); - X[15] = XKARZAS(FREQ, ZEFF2, 4, 1); - // 3s2 3p4p 3P - // ELEV=49128.131 - if (WAVENO < ELIM - ELEV[16]) - break; - - // GLEV=9. - ZEFF2 = 16. / RYD * (ELIM - ELEV[16]); - X[16] = XKARZAS(FREQ, ZEFF2, 4, 1); - // 3s2 3p4p 3D - // ELEV=48161.459 - if (WAVENO < ELIM - ELEV[17]) - break; - - // GLEV=15. - ZEFF2 = 16. / RYD * (ELIM - ELEV[17]); - X[17] = XKARZAS(FREQ, ZEFF2, 4, 1); - // 3s2 3p3d 1D - // ELEV=47351.554 - if (WAVENO < ELIM - ELEV[18]) - break; - - // GLEV=5. - ZEFF2 = 9. / RYD * (ELIM - ELEV[18]); - X[18] = XKARZAS(FREQ, ZEFF2, 3, 2); - // 2s2 3p4p 1P - // ELEV=47284.061 - if (WAVENO < ELIM - ELEV[19]) - break; - - // GLEV=3. - ZEFF2 = 16. / RYD * (ELIM - ELEV[19]); - X[19] = XKARZAS(FREQ, ZEFF2, 4, 1); - // 3s2 3p4s 1P - // ELEV=40991.884 - if (WAVENO < ELIM - ELEV[20]) - break; - - // GLEV=3. - ZEFF2 = 16. / RYD * (ELIM - ELEV[20]); - X[20] = XKARZAS(FREQ, ZEFF2, 4, 0); - // 3s2 3p4s 3P - // ELEV=39859.920 - if (WAVENO < ELIM - ELEV[21]) - break; - - // GLEV=9. - ZEFF2 = 16. / RYD * (ELIM - ELEV[21]); - X[21] = XKARZAS(FREQ, ZEFF2, 4, 0); - break; - } - - // Si II 3s2 3p 2P1/2 - ELIM = 65747.55e0; - - while (1) - { - // 3s2 3p2 1S - // ELEV=15394.370 - if (WAVENO < ELIM - ELEV[22]) - break; - - // GLEV=1. - EPS = (WAVENO - 70000.e0) * 2.e0 / 6500.e0; - // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. - RESON1 = (97.e-18 * EPS + 94.e-18) / (EPS * EPS + 1.); - X[22] = (37.e-18 * pow(50353.180e0 / WAVENO, 2.40) + RESON1) / 3.; - // 3s2 3p2 1D - // ELEV=6298.850 - if (WAVENO < ELIM - ELEV[23]) - break; - - // GLEV=5. - // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. - EPS = (WAVENO - 78600.) * 2. / 13000.; - RESON1 = (-10.e-18 * EPS + 77.e-18) / (EPS * EPS + 1.); - X[23] = (24.5e-18 * pow(59448.70e0 / WAVENO, 1.85) + RESON1) / 3.; - // 3s2 3p2 3P2 - // ELEV=223.157 - if (WAVENO < ELIM - ELEV[24]) - break; - - // GLEV=5. - // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. - if (WAVENO <= 74000.e0) - X[24] = 72.e-18 * pow(65524.393e0 / WAVENO, 1.90) / 3.; - else - X[24] = 93.e-18 * pow(65524.393e0 / WAVENO, 4.00) / 3.; - // 3s2 3p2 3P1 - // ELEV=77.115 - if (WAVENO < ELIM - ELEV[25]) - break; - - // GLEV=3. - // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. - if (WAVENO <= 74000.e0) - X[25] = 72.e-18 * pow(65524.393e0 / WAVENO, 1.90) * 2. / 3.; - else - X[25] = 93.e-18 * pow(65524.393e0 / WAVENO, 4.00) * 2. / 3.; - // 3s2 3p2 3P0 - // ELEV=0.00 - if (WAVENO < ELIM - ELEV[26]) - break; - - // GLEV=1. - // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. - if (WAVENO <= 74000.e0) - X[26] = 72.e-18 * pow(65524.393e0 / WAVENO, 1.90) / 3.; - else - X[26] = 93.e-18 * pow(65524.393e0 / WAVENO, 4.00) / 3.; - break; - } - - // Si II 3s2 3p 2P3/2 - ELIM = 65747.55e0 + 287.45e0; - - while (1) - { - // 3s2 3p2 1S - // ELEV=15394.370 - if (WAVENO < ELIM - ELEV[22]) - break; - // GLEV=1. - EPS = (WAVENO - 70000.e0) * 2. / 6500.e0; - // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. - RESON1 = (97.e-18 * EPS + 94.e-18) / (EPS * EPS + 1.); - X[22] += (37.e-18 * pow(50353.180e0 / WAVENO, 2.40) + RESON1) * 2. / 3.; - // 3s2 3p2 1D - // ELEV=6298.850 - if (WAVENO < ELIM - ELEV[23]) - break; - - // GLEV=5. - // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. - EPS = (WAVENO - 78600.e0) * 2. / 13000.e0; - RESON1 = (-10.e-18 * EPS + 77.e-18) / (EPS * EPS + 1.); - X[23] += (24.5e-18 * pow(59448.700e0 / WAVENO, 1.85) + RESON1) * 2. / 3.; - // 3s2 3p2 3P2 - // ELEV=223.157 - if (WAVENO < ELIM - ELEV[24]) - break; - - // GLEV=5. - // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. - if (WAVENO <= 74000.e0) - X[24] += 72.e-18 * pow(65524.393e0 / WAVENO, 1.90) * 2. / 3.; - else - X[24] += 93.e-18 * pow(65524.393e0 / WAVENO, 4.00) * 2. / 3.; - // 3s2 3p2 3P1 - // ELEV=77.115 - if (WAVENO < ELIM - ELEV[25]) - break; - - // GLEV=3. - // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. - if (WAVENO <= 74000.e0) - X[25] += 72.e-18 * pow(65524.393e0 / WAVENO, 1.90) * 2. / 3.; - else - X[25] += 93.e-18 * pow(65524.393e0 / WAVENO, 4.00) * 2. / 3.; - // 3s2 3p2 3P0 - // ELEV=0.00 - if (WAVENO < ELIM - ELEV[26]) - break; - - // GLEV=1. - // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. - if (WAVENO <= 74000.e0) - X[26] += 72.e-18 * pow(65524.393e0 / WAVENO, 1.90) * 2. / 3.; - else - X[26] += 93.e-18 * pow(65524.393e0 / WAVENO, 4.00) * 2. / 3.; - break; - } - - // Si II 3s 3p2 4P1/2 - ELIM = 65747.5e0 + 42824.35e0; - - while (1) - { - // 3s3p3 1P - // ELEV=94000. - if (WAVENO < ELIM - ELEV[27]) - break; - - // GLEV=3. - DEGEN = 3.; - ZEFF2 = 9. / RYD * (ELIM - ELEV[27]); - X[27] = XKARZAS(FREQ, ZEFF2, 3, 1) * DEGEN; - // 3s3p3 3S - // guess - // ELEV=79664.0 - if (WAVENO < ELIM - ELEV[28]) - break; - - // GLEV=3. - DEGEN = 3.; - ZEFF2 = 9. / RYD * (ELIM - ELEV[28]); - X[28] = XKARZAS(FREQ, ZEFF2, 3, 1) * DEGEN; - // 3s3p3 1D - // guess - // ELEV=72000. - if (WAVENO < ELIM - ELEV[29]) - break; - - // GLEV=5. - ZEFF2 = 9. / RYD * (ELIM - ELEV[29]); - X[29] = XKARZAS(FREQ, ZEFF2, 3, 1) * DEGEN; - // 3s3p3 3P - // ELEV=56698.738 - if (WAVENO < ELIM - ELEV[30]) - break; - - // GLEV=12. - ZEFF2 = 9. / RYD * (ELIM - ELEV[30]); - X[30] = XKARZAS(FREQ, ZEFF2, 3, 1) * DEGEN; - // 2s2p3 3D - // ELEV=45303.310 - if (WAVENO < ELIM - ELEV[31]) - break; - - // GLEV=15. - ZEFF2 = 9. / RYD * (ELIM - ELEV[31]); - X[31] = XKARZAS(FREQ, ZEFF2, 3, 1) * DEGEN; - // 2s2p3 5S - // ELEV=33326.053 - if (WAVENO < ELIM - ELEV[32]) - break; - - // GLEV=5. - ZEFF2 = 9. / RYD * (ELIM - ELEV[32]); - X[32] = XKARZAS(FREQ, ZEFF2, 3, 1) * DEGEN; - break; - } - - ELIM = 65747.55e0; - GFACTOR = 6.; - - // N=5 TO INFINITY - aSi1op = FREQ3 * GFACTOR * 2. / 2. / (RYD * HCKT) * - (exp(-max(ELIM - RYD, ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); - for (I = 0; I < 33; I++) - aSi1op += X[I] * BOLT[I]; - return aSi1op; -} - -double FE1OP(int J) -{ - /* - Cross-section time partition functions - This routine is based on R.L. Kurucz Atlas12 - */ - static double G[48] = {25., 35., 21., 15., 9., 35., 33., 21., 27., 49., 9., 21., - 27., 9., 9., 25., 33., 15., 35., 3., 5., 11., 15., 13., - 15., 9., 21., 15., 21., 25., 35., 9., 5., 45., 27., 21., - 15., 21., 15., 25., 21., 35., 5., 15., 45., 35., 55., 25.}; - static double E[48] = {500., 7500., 12500., 17500., 19000., 19500., 19500., - 21000., 22000., 23000., 23000., 24000., 24000., 24500., - 24500., 26000., 26500., 26500., 27000., 27500., 28500., - 29000., 29500., 29500., 29500., 30000., 31500., 31500., - 33500., 33500., 34000., 34500., 34500., 35000., 35500., - 37000., 37000., 37000., 38500., 40000., 40000., 41000., - 41000., 43000., 43000., 43000., 43000., 44000.}; - static double WNO[48] = {63500., 58500., 53500., 59500., 45000., 44500., 44500., - 43000., 58000., 41000., 54000., 40000., 40000., 57500., - 55500., 38000., 57500., 57500., 37000., 54500., 53500., - 55000., 34500., 34500., 34500., 34000., 32500., 32500., - 32500., 32500., 32000., 29500., 29500., 31000., 30500., - 29000., 27000., 54000., 27500., 24000., 47000., 23000., - 44000., 42000., 42000., 21000., 42000., 42000.}; - double BOLT, XSECT, WAVENO, FE1OPACITY, XXX; - int I; - - WAVENO = FREQ / CLIGHTcm; - if (WAVENO < 21000.) - return 0.; - FE1OPACITY = 0.; - for (I = 0; I < 48; I++) - { - BOLT = G[I] * exp(-E[I] * CLIGHTcm * HKT[J]); - if (WNO[I] < WAVENO) - { - XXX = ((WNO[I] + 3000. - WAVENO) / WNO[I] / .1); - XSECT = 3.e-18 / (1. + XXX * XXX * XXX * XXX); - } - else - XSECT = 0.; - FE1OPACITY += XSECT * BOLT; - } - return FE1OPACITY; -} - -double FE1OP_new(int J) -{ - /* - Cross-sections of Fe 1 photoionization time - This routine is based on data provided by Bautista - described in Bautista et al. 2017, A&A 606, 127 - */ - static double WN0 = 10000.000, WNSTEP = 20.000; - static int n_WN = 12001, n_Ebin = 78, first = 1; - static double Ebin[78], GCROSS[2401][78]; - double WAVENO, BOLT, FACTOR, kT_eV, fe1op; - int i_wn, i_en, i; - - if (first) - { - char path[512]; - int headlen; - char head[2048]; - float delta; - FILE *fe1op_data; - - strncpy(path, PATH, PATHLEN + 1); - strcat(path, DATAFILE_FE); - fe1op_data = fopen(path, "rb"); - - i = fread(&headlen, sizeof(int), 1, fe1op_data); - if (change_byte_order) - headlen = *(int *)ByteSwap((char *)&headlen, 4); - i = fread(head, 1, headlen, fe1op_data); - - i = fread(&delta, sizeof(float), 1, fe1op_data); - if (change_byte_order) - delta = *(float *)ByteSwap((char *)&delta, 4); - - i = fread(&n_Ebin, sizeof(int), 1, fe1op_data); - if (change_byte_order) - n_Ebin = *(int *)ByteSwap((char *)&n_Ebin, 4); - i = fread(Ebin, sizeof(double), n_Ebin, fe1op_data); - if (change_byte_order) - { - for (i_en = 0; i_en < n_Ebin; i_en++) - Ebin[i_en] = *(double *)ByteSwap((char *)(Ebin + i_en), 8); - } - - i = fread(&n_WN, sizeof(int), 1, fe1op_data); - if (change_byte_order) - n_WN = *(int *)ByteSwap((char *)&n_WN, 4); - - i = fread(&WN0, sizeof(double), 1, fe1op_data); - if (change_byte_order) - WN0 = *(double *)ByteSwap((char *)&WN0, 8); - - i = fread(&WNSTEP, sizeof(double), 1, fe1op_data); - if (change_byte_order) - WNSTEP = *(double *)ByteSwap((char *)&WNSTEP, 8); - - i = fread(GCROSS, sizeof(double), n_Ebin * n_WN, fe1op_data); - if (change_byte_order) - { - for (i_en = 0; i_en < n_Ebin; i_en++) - for (i_wn = 0; i_wn < n_WN; i_wn++) - GCROSS[i_en][i_wn] = *(double *)ByteSwap((char *)(GCROSS + i_wn * 78 + i_en), 8); - } - fclose(fe1op_data); - first = 0; - } - - WAVENO = FREQ / CLIGHTcm; - kT_eV = TK[J] / 1.602176565e-12; // Changing kT from erg/K to eV/K - if (WAVENO < WN0 || WAVENO > WN0 + WNSTEP * (n_WN - 1)) - return 0.; - i_wn = (WAVENO - WN0) / WNSTEP; - FACTOR = (WAVENO - WN0 - i_wn * WNSTEP) / WNSTEP; - fe1op = 0.e0; - for (i_en = 0; i_en < n_Ebin; i_en++) - { - BOLT = exp(-Ebin[i_en] / kT_eV); - fe1op += ((GCROSS[i_wn + 1][i_en] - GCROSS[i_wn][i_en]) * FACTOR + GCROSS[i_wn][i_en]) * BOLT; - } - return fe1op; /// PARTITION_FUNCTIONS[J][IXFE1]; -} - -double CHOP(int J) /* Cross-section for CH molecule */ -{ - static double CROSSCH[105][15] = - {{-38.000, -38.000, -38.000, -38.000, -38.000, -38.000, -38.000, // 0.1 - -38.000, -38.000, -38.000, -38.000, -38.000, -38.000, -38.000, -38.000}, // 0.1 - {-32.727, -31.151, -30.133, -29.432, -28.925, -28.547, -28.257, // 0.2 - -28.030, -27.848, -27.701, -27.580, -27.479, -27.395, -27.322, -27.261}, // 0.2 - {-31.588, -30.011, -28.993, -28.290, -27.784, -27.405, -27.115, // 0.3 - -26.887, -26.705, -26.558, -26.437, -26.336, -26.251, -26.179, -26.117}, // 0.3 - {-30.407, -28.830, -27.811, -27.108, -26.601, -26.223, -25.932, // 0.4 - -25.705, -25.523, -25.376, -25.255, -25.154, -25.069, -24.997, -24.935}, // 0.4 - {-29.513, -27.937, -26.920, -26.218, -25.712, -25.334, -25.043, // 0.5 - -24.816, -24.635, -24.487, -24.366, -24.266, -24.181, -24.109, -24.047}, // 0.5 - {-28.910, -27.341, -26.327, -25.628, -25.123, -24.746, -24.457, // 0.6 - -24.230, -24.049, -23.902, -23.782, -23.681, -23.597, -23.525, -23.464}, // 0.6 - {-28.517, -26.961, -25.955, -25.261, -24.760, -24.385, -24.098, // 0.7 - -23.873, -23.694, -23.548, -23.429, -23.329, -23.245, -23.174, -23.113}, // 0.7 - {-28.213, -26.675, -25.680, -24.993, -24.497, -24.127, -23.843, // 0.8 - -23.620, -23.443, -23.299, -23.181, -23.082, -22.999, -22.929, -22.869}, // 0.8 - {-27.942, -26.427, -25.446, -24.769, -24.280, -23.915, -23.635, // 0.9 - -23.416, -23.241, -23.100, -22.983, -22.887, -22.805, -22.736, -22.677}, // 0.9 - {-27.706, -26.210, -25.241, -24.572, -24.088, -23.728, -23.451, // 1.0 - -23.235, -23.063, -22.923, -22.808, -22.713, -22.633, -22.565, -22.507}, // 1.0 - {-27.475, -26.000, -25.043, -24.382, -23.905, -23.548, -23.275, // 1.1 - -23.062, -22.891, -22.753, -22.640, -22.546, -22.467, -22.400, -22.343}, // 1.1 - {-27.221, -25.783, -24.844, -24.193, -23.723, -23.372, -23.102, // 1.2 - -22.892, -22.724, -22.588, -22.476, -22.384, -22.306, -22.240, -22.184}, // 1.2 - {-26.863, -25.506, -24.607, -23.979, -23.523, -23.182, -22.919, // 1.3 - -22.714, -22.550, -22.417, -22.309, -22.218, -22.142, -22.078, -22.023}, // 1.3 - {-26.685, -25.347, -24.457, -23.835, -23.382, -23.044, -22.784, // 1.4 - -22.580, -22.418, -22.286, -22.178, -22.089, -22.014, -21.950, -21.896}, // 1.4 - {-26.085, -24.903, -24.105, -23.538, -23.120, -22.805, -22.561, // 1.5 - -22.370, -22.217, -22.093, -21.991, -21.906, -21.835, -21.775, -21.723}, // 1.5 - {-25.902, -24.727, -23.936, -23.376, -22.964, -22.654, -22.415, // 1.6 - -22.227, -22.076, -21.955, -21.855, -21.772, -21.702, -21.644, -21.593}, // 1.6 - {-25.215, -24.196, -23.510, -23.019, -22.655, -22.378, -22.163, // 1.7 - -21.992, -21.855, -21.744, -21.653, -21.577, -21.513, -21.459, -21.412}, // 1.7 - {-24.914, -23.937, -23.284, -22.820, -22.475, -22.212, -22.007, // 1.8 - -21.845, -21.715, -21.609, -21.522, -21.449, -21.388, -21.336, -21.292}, // 1.8 - {-24.519, -23.637, -23.039, -22.606, -22.281, -22.030, -21.834, // 1.9 - -21.678, -21.552, -21.450, -21.365, -21.295, -21.236, -21.185, -21.142}, // 1.9 - {-24.086, -23.222, -22.650, -22.246, -21.948, -21.722, -21.546, // 2.0 - -21.407, -21.296, -21.205, -21.131, -21.070, -21.018, -20.974, -20.937}, // 2.0 - {-23.850, -23.018, -22.472, -22.088, -21.805, -21.590, -21.422, // 2.1 - -21.289, -21.182, -21.095, -21.024, -20.964, -20.914, -20.872, -20.835}, // 2.1 - {-23.136, -22.445, -21.994, -21.676, -21.440, -21.259, -21.117, // 2.2 - -21.004, -20.912, -20.837, -20.775, -20.723, -20.679, -20.642, -20.611}, // 2.2 - {-23.199, -22.433, -21.927, -21.573, -21.314, -21.119, -20.969, // 2.3 - -20.851, -20.758, -20.682, -20.621, -20.571, -20.529, -20.493, -20.463}, // 2.3 - {-22.696, -22.020, -21.585, -21.286, -21.071, -20.912, -20.791, // 2.4 - -20.697, -20.622, -20.563, -20.514, -20.475, -20.442, -20.414, -20.391}, // 2.4 - {-22.119, -21.557, -21.194, -20.943, -20.761, -20.624, -20.518, // 2.5 - -20.434, -20.367, -20.313, -20.268, -20.231, -20.201, -20.175, -20.153}, // 2.5 - {-21.855, -21.300, -20.931, -20.673, -20.485, -20.344, -20.235, // 2.6 - -20.151, -20.084, -20.031, -19.988, -19.953, -19.924, -19.900, -19.880}, // 2.6 - {-21.126, -20.673, -20.382, -20.184, -20.044, -19.943, -19.868, // 2.7 - -19.811, -19.769, -19.736, -19.710, -19.690, -19.674, -19.662, -19.652}, // 2.7 - {-20.502, -20.150, -19.922, -19.766, -19.657, -19.578, -19.520, // 2.8 - -19.478, -19.446, -19.422, -19.404, -19.390, -19.379, -19.371, -19.365}, // 2.8 - {-20.030, -19.724, -19.530, -19.399, -19.309, -19.245, -19.199, // 2.9 - -19.166, -19.142, -19.125, -19.112, -19.103, -19.096, -19.091, -19.088}, // 2.9 - {-19.640, -19.364, -19.189, -19.074, -18.996, -18.943, -18.906, // 3.0 - -18.881, -18.863, -18.852, -18.844, -18.839, -18.837, -18.836, -18.836}, // 3.0 - {-19.333, -19.092, -18.939, -18.838, -18.770, -18.725, -18.695, // 3.1 - -18.675, -18.662, -18.655, -18.651, -18.649, -18.649, -18.651, -18.653}, // 3.1 - {-19.070, -18.880, -18.756, -18.674, -18.621, -18.585, -18.562, // 3.2 - -18.548, -18.540, -18.536, -18.536, -18.537, -18.539, -18.542, -18.546}, // 3.2 - {-18.851, -18.708, -18.617, -18.558, -18.521, -18.498, -18.484, // 3.3 - -18.477, -18.475, -18.476, -18.478, -18.482, -18.487, -18.493, -18.498}, // 3.3 - {-18.709, -18.599, -18.533, -18.494, -18.471, -18.459, -18.454, // 3.4 - -18.454, -18.457, -18.462, -18.469, -18.476, -18.483, -18.490, -18.498}, // 3.4 - {-18.656, -18.572, -18.524, -18.497, -18.485, -18.480, -18.482, // 3.5 - -18.486, -18.493, -18.501, -18.510, -18.519, -18.527, -18.536, -18.544}, // 3.5 - {-18.670, -18.613, -18.582, -18.566, -18.561, -18.562, -18.568, // 3.6 - -18.575, -18.583, -18.592, -18.601, -18.610, -18.619, -18.627, -18.635}, // 3.6 - {-18.728, -18.700, -18.687, -18.683, -18.685, -18.691, -18.698, // 3.7 - -18.706, -18.715, -18.723, -18.731, -18.739, -18.745, -18.752, -18.758}, // 3.7 - {-18.839, -18.835, -18.836, -18.842, -18.849, -18.857, -18.865, // 3.8 - -18.872, -18.878, -18.883, -18.888, -18.892, -18.895, -18.898, -18.900}, // 3.8 - {-19.034, -19.041, -19.049, -19.057, -19.064, -19.069, -19.071, // 3.9 - -19.071, -19.070, -19.068, -19.065, -19.061, -19.058, -19.054, -19.051}, // 3.9 - {-19.372, -19.378, -19.382, -19.380, -19.372, -19.359, -19.341, // 4.0 - -19.321, -19.300, -19.280, -19.261, -19.243, -19.227, -19.212, -19.199}, // 4.0 - {-19.780, -19.777, -19.763, -19.732, -19.686, -19.631, -19.573, // 4.1 - -19.517, -19.465, -19.419, -19.379, -19.344, -19.314, -19.288, -19.265}, // 4.1 - {-20.151, -20.133, -20.087, -20.009, -19.911, -19.810, -19.715, // 4.2 - -19.631, -19.559, -19.497, -19.446, -19.402, -19.365, -19.333, -19.306}, // 4.2 - {-20.525, -20.454, -20.312, -20.138, -19.970, -19.825, -19.705, // 4.3 - -19.607, -19.528, -19.464, -19.411, -19.367, -19.330, -19.300, -19.274}, // 4.3 - {-20.869, -20.655, -20.366, -20.104, -19.894, -19.731, -19.604, // 4.4 - -19.505, -19.426, -19.363, -19.312, -19.271, -19.236, -19.208, -19.184}, // 4.4 - {-21.179, -20.768, -20.380, -20.081, -19.856, -19.686, -19.556, // 4.5 - -19.454, -19.375, -19.311, -19.260, -19.218, -19.184, -19.155, -19.131}, // 4.5 - {-21.167, -20.601, -20.206, -19.925, -19.719, -19.565, -19.447, // 4.6 - -19.355, -19.283, -19.226, -19.180, -19.143, -19.112, -19.087, -19.066}, // 4.6 - {-20.918, -20.348, -19.976, -19.720, -19.536, -19.401, -19.299, // 4.7 - -19.220, -19.159, -19.112, -19.073, -19.043, -19.018, -18.998, -18.981}, // 4.7 - {-20.753, -20.204, -19.847, -19.602, -19.427, -19.299, -19.203, // 4.8 - -19.129, -19.072, -19.028, -18.993, -18.965, -18.942, -18.924, -18.909}, // 4.8 - {-20.456, -19.987, -19.677, -19.460, -19.302, -19.186, -19.098, // 4.9 - -19.030, -18.978, -18.937, -18.904, -18.878, -18.857, -18.841, -18.827}, // 4.9 - {-20.154, -19.734, -19.461, -19.272, -19.136, -19.035, -18.960, // 5.0 - -18.902, -18.858, -18.824, -18.797, -18.775, -18.759, -18.745, -18.735}, // 5.0 - {-19.941, -19.544, -19.288, -19.114, -18.992, -18.903, -18.837, // 5.1 - -18.788, -18.751, -18.723, -18.701, -18.684, -18.671, -18.661, -18.654}, // 5.1 - {-19.657, -19.321, -19.104, -18.956, -18.853, -18.779, -18.724, // 5.2 - -18.684, -18.655, -18.632, -18.615, -18.602, -18.592, -18.585, -18.579}, // 5.2 - {-19.388, -19.109, -18.930, -18.810, -18.725, -18.664, -18.620, // 5.3 - -18.586, -18.562, -18.543, -18.529, -18.518, -18.510, -18.503, -18.498}, // 5.3 - {-19.201, -18.953, -18.794, -18.686, -18.611, -18.556, -18.515, // 5.4 - -18.485, -18.462, -18.446, -18.433, -18.423, -18.416, -18.410, -18.406}, // 5.4 - {-18.923, -18.719, -18.588, -18.500, -18.439, -18.396, -18.365, // 5.5 - -18.344, -18.328, -18.318, -18.311, -18.307, -18.304, -18.303, -18.302}, // 5.5 - {-18.614, -18.458, -18.361, -18.298, -18.258, -18.232, -18.216, // 5.6 - -18.206, -18.202, -18.201, -18.202, -18.205, -18.208, -18.213, -18.218}, // 5.6 - {-18.419, -18.295, -18.222, -18.178, -18.153, -18.139, -18.132, // 5.7 - -18.131, -18.133, -18.138, -18.143, -18.150, -18.157, -18.164, -18.172}, // 5.7 - {-18.296, -18.201, -18.148, -18.118, -18.101, -18.094, -18.091, // 5.8 - -18.093, -18.096, -18.101, -18.107, -18.113, -18.120, -18.126, -18.132}, // 5.8 - {-18.021, -17.992, -17.977, -17.970, -17.967, -17.968, -17.970, // 5.9 - -17.974, -17.978, -17.983, -17.989, -17.994, -18.000, -18.005, -18.011}, // 5.9 - {-17.694, -17.686, -17.686, -17.691, -17.698, -17.708, -17.718, // 6.0 - -17.729, -17.740, -17.750, -17.761, -17.771, -17.781, -17.790, -17.798}, // 6.0 - {-17.374, -17.384, -17.400, -17.420, -17.440, -17.462, -17.483, // 6.1 - -17.503, -17.523, -17.541, -17.558, -17.575, -17.590, -17.603, -17.616}, // 6.1 - {-17.169, -17.199, -17.230, -17.262, -17.293, -17.323, -17.351, // 6.2 - -17.378, -17.404, -17.427, -17.449, -17.469, -17.488, -17.505, -17.520}, // 6.2 - {-17.151, -17.184, -17.217, -17.250, -17.282, -17.313, -17.342, // 6.3 - -17.369, -17.395, -17.418, -17.440, -17.461, -17.480, -17.497, -17.513}, // 6.3 - {-17.230, -17.260, -17.290, -17.320, -17.348, -17.375, -17.401, // 6.4 - -17.425, -17.448, -17.469, -17.489, -17.508, -17.525, -17.541, -17.556}, // 6.4 - {-17.379, -17.403, -17.425, -17.446, -17.467, -17.486, -17.505, // 6.5 - -17.524, -17.541, -17.558, -17.574, -17.588, -17.602, -17.615, -17.627}, // 6.5 - {-17.596, -17.604, -17.609, -17.612, -17.616, -17.622, -17.628, // 6.6 - -17.636, -17.644, -17.652, -17.661, -17.670, -17.679, -17.687, -17.695}, // 6.6 - {-17.846, -17.823, -17.795, -17.770, -17.750, -17.735, -17.725, // 6.7 - -17.719, -17.716, -17.715, -17.716, -17.719, -17.722, -17.726, -17.730}, // 6.7 - {-18.089, -18.015, -17.942, -17.882, -17.836, -17.802, -17.777, // 6.8 - -17.760, -17.748, -17.740, -17.736, -17.734, -17.733, -17.734, -17.736}, // 6.8 - {-18.299, -18.156, -18.038, -17.947, -17.881, -17.833, -17.798, // 6.9 - -17.774, -17.757, -17.745, -17.738, -17.733, -17.730, -17.729, -17.729}, // 6.9 - {-18.441, -18.243, -18.096, -17.991, -17.915, -17.860, -17.821, // 7.0 - -17.792, -17.772, -17.757, -17.746, -17.738, -17.733, -17.730, -17.728}, // 7.0 - {-18.474, -18.262, -18.111, -18.004, -17.926, -17.869, -17.826, // 7.1 - -17.795, -17.771, -17.753, -17.740, -17.730, -17.722, -17.717, -17.713}, // 7.1 - {-18.387, -18.191, -18.053, -17.952, -17.878, -17.823, -17.782, // 7.2 - -17.752, -17.729, -17.711, -17.698, -17.689, -17.681, -17.676, -17.672}, // 7.2 - {-18.161, -17.990, -17.874, -17.793, -17.736, -17.696, -17.668, // 7.3 - -17.648, -17.634, -17.625, -17.619, -17.616, -17.614, -17.614, -17.615}, // 7.3 - {-17.908, -17.774, -17.690, -17.637, -17.604, -17.583, -17.572, // 7.4 - -17.567, -17.566, -17.568, -17.571, -17.576, -17.581, -17.587, -17.593}, // 7.4 - {-17.681, -17.589, -17.540, -17.515, -17.506, -17.505, -17.511, // 7.5 - -17.520, -17.530, -17.542, -17.554, -17.566, -17.578, -17.589, -17.600}, // 7.5 - {-17.647, -17.606, -17.584, -17.575, -17.573, -17.576, -17.582, // 7.6 - -17.589, -17.597, -17.605, -17.614, -17.623, -17.631, -17.639, -17.646}, // 7.6 - {-17.300, -17.291, -17.291, -17.297, -17.307, -17.319, -17.333, // 7.7 - -17.347, -17.361, -17.375, -17.389, -17.402, -17.415, -17.427, -17.438}, // 7.7 - {-16.786, -16.802, -16.825, -16.853, -16.883, -16.914, -16.944, // 7.8 - -16.974, -17.003, -17.030, -17.055, -17.079, -17.101, -17.122, -17.141}, // 7.8 - {-16.489, -16.533, -16.579, -16.625, -16.670, -16.713, -16.754, // 7.9 - -16.793, -16.830, -16.864, -16.896, -16.925, -16.952, -16.977, -17.000}, // 7.9 - {-16.694, -16.724, -16.756, -16.789, -16.823, -16.856, -16.888, // 8.0 - -16.919, -16.949, -16.976, -17.002, -17.026, -17.048, -17.069, -17.088}, // 8.0 - {-16.935, -16.951, -16.971, -16.993, -17.016, -17.040, -17.064, // 8.1 - -17.088, -17.111, -17.132, -17.153, -17.172, -17.190, -17.206, -17.222}, // 8.1 - {-17.200, -17.208, -17.220, -17.235, -17.251, -17.269, -17.286, // 8.2 - -17.304, -17.322, -17.338, -17.354, -17.369, -17.384, -17.397, -17.409}, // 8.2 - {-17.597, -17.591, -17.589, -17.590, -17.594, -17.600, -17.608, // 8.3 - -17.617, -17.626, -17.635, -17.645, -17.654, -17.662, -17.671, -17.679}, // 8.3 - {-18.166, -18.134, -18.107, -18.085, -18.068, -18.056, -18.047, // 8.4 - -18.041, -18.038, -18.036, -18.035, -18.035, -18.036, -18.038, -18.039}, // 8.4 - {-19.000, -18.917, -18.838, -18.770, -18.714, -18.669, -18.632, // 8.5 - -18.603, -18.579, -18.560, -18.545, -18.532, -18.522, -18.514, -18.507}, // 8.5 - {-20.313, -19.982, -19.754, -19.592, -19.472, -19.380, -19.309, // 8.6 - -19.253, -19.208, -19.172, -19.143, -19.119, -19.099, -19.083, -19.069}, // 8.6 - {-19.751, -19.611, -19.520, -19.461, -19.423, -19.398, -19.382, // 8.7 - -19.372, -19.366, -19.364, -19.363, -19.364, -19.366, -19.368, -19.371}, // 8.7 - {-19.581, -19.431, -19.337, -19.277, -19.240, -19.218, -19.207, // 8.8 - -19.202, -19.203, -19.207, -19.212, -19.220, -19.228, -19.236, -19.245}, // 8.8 - {-19.685, -19.506, -19.389, -19.311, -19.258, -19.222, -19.199, // 8.9 - -19.184, -19.175, -19.170, -19.168, -19.169, -19.171, -19.174, -19.177}, // 8.9 - {-19.977, -19.756, -19.606, -19.501, -19.425, -19.370, -19.330, // 9.0 - -19.300, -19.278, -19.262, -19.250, -19.241, -19.235, -19.230, -19.227}, // 9.0 - {-20.445, -20.158, -19.958, -19.815, -19.711, -19.633, -19.574, // 9.1 - -19.528, -19.493, -19.465, -19.442, -19.425, -19.410, -19.398, -19.389}, // 9.1 - {-20.980, -20.625, -20.391, -20.229, -20.110, -20.020, -19.949, // 9.2 - -19.892, -19.846, -19.807, -19.775, -19.748, -19.724, -19.704, -19.687}, // 9.2 - {-21.404, -21.023, -20.771, -20.594, -20.461, -20.358, -20.274, // 9.3 - -20.205, -20.148, -20.099, -20.058, -20.022, -19.991, -19.965, -19.942}, // 9.3 - {-21.309, -20.970, -20.753, -20.603, -20.495, -20.412, -20.348, // 9.4 - -20.295, -20.252, -20.215, -20.185, -20.158, -20.135, -20.115, -20.098}, // 9.4 - {-21.221, -20.906, -20.707, -20.574, -20.480, -20.412, -20.361, // 9.5 - -20.322, -20.292, -20.268, -20.249, -20.233, -20.221, -20.210, -20.201}, // 9.5 - {-21.441, -21.097, -20.878, -20.728, -20.623, -20.546, -20.489, // 9.6 - -20.446, -20.413, -20.387, -20.368, -20.352, -20.340, -20.330, -20.322}, // 9.6 - {-21.668, -21.305, -21.071, -20.911, -20.797, -20.713, -20.650, // 9.7 - -20.602, -20.565, -20.536, -20.514, -20.496, -20.481, -20.470, -20.460}, // 9.7 - {-21.926, -21.556, -21.316, -21.150, -21.031, -20.942, -20.874, // 9.8 - -20.822, -20.782, -20.750, -20.724, -20.704, -20.687, -20.674, -20.663}, // 9.8 - {-22.319, -21.937, -21.686, -21.510, -21.380, -21.282, -21.206, // 9.9 - -21.147, -21.099, -21.061, -21.031, -21.006, -20.985, -20.968, -20.954}, // 9.9 - {-22.969, -22.561, -22.288, -22.092, -21.945, -21.832, -21.743, // 10.0 - -21.672, -21.616, -21.570, -21.533, -21.503, -21.477, -21.457, -21.439}, // 10.0 - {-24.001, -23.527, -23.199, -22.957, -22.772, -22.629, -22.516, // 10.1 - -22.427, -22.355, -22.297, -22.250, -22.212, -22.180, -22.153, -22.131}, // 10.1 - {-24.233, -23.774, -23.477, -23.273, -23.128, -23.022, -22.943, // 10.2 - -22.883, -22.837, -22.802, -22.774, -22.752, -22.735, -22.721, -22.710}, // 10.2 - {-24.550, -23.913, -23.521, -23.266, -23.094, -22.976, -22.893, // 10.3 - -22.836, -22.796, -22.768, -22.750, -22.737, -22.730, -22.726, -22.725}, // 10.3 - {-24.301, -23.665, -23.274, -23.019, -22.848, -22.730, -22.648, // 10.4 - -22.591, -22.552, -22.525, -22.507, -22.495, -22.489, -22.485, -22.485}, // 10.4 - {-24.519, -23.883, -23.491, -23.237, -23.065, -22.948, -22.866, // 10.5 - -22.809, -22.770, -22.743, -22.724, -22.713, -22.706, -22.703, -22.702}}; // 10.5 - - double WAVENO, EVOLT, EN, TN, CROSSCHT[15], CHop; - int N, IT; - - WAVENO = FREQ / CLIGHTcm; - EVOLT = WAVENO / 8065.479e0; - N = EVOLT * 10.; - if (N < 20 || N >= 105) - return 0.; - if (T[J] >= 9000.) - return 0.; - - EN = N * 0.1; - for (IT = 0; IT < 15; IT++) - CROSSCHT[IT] = CROSSCH[N - 1][IT] + (CROSSCH[N][IT] - CROSSCH[N - 1][IT]) * (EVOLT - EN) / 0.1; - IT = (T[J] - 2000.) / 500.; - IT = max(IT, 0); - TN = (IT + 1) * 500. + 1500.; - CHop = pow10(CROSSCHT[IT] + (CROSSCHT[IT + 1] - CROSSCHT[IT]) * (T[J] - TN) / 500.); - return CHop * PARTITION_FUNCTIONS[J][IXCH]; -} - -double NHOP(int J) -{ - /* - Cross-sections of Fe 1 photoionization time - This routine is based on data provided by Phillip Stancil - */ - static double WL0, WLSTEP; - static int n_WL = 4701, n_Temp = 15, first = 1; - static float T_TBL[15]; - static double GCROSS[4701][15][3]; - double WAVE, factor_wl, factor_temp, f1, f2, NHop; - int i_wl, i_temp, i; - - if (first) - { - char path[512]; - FILE *NHop_data; - int headlen, n_etrans, ii; - char head[2048]; - float gauss_fwhm; - - strncpy(path, PATH, PATHLEN + 1); - strcat(path, DATAFILE_NH); - NHop_data = fopen(path, "rb"); - - i = fread(&headlen, sizeof(int), 1, NHop_data); - if (change_byte_order) - headlen = *(int *)ByteSwap((char *)&headlen, 4); - - i = fread(head, 1, headlen, NHop_data); - - i = fread(&gauss_fwhm, sizeof(float), 1, NHop_data); - if (change_byte_order) - gauss_fwhm = *(float *)ByteSwap((char *)&gauss_fwhm, 4); - - i = fread(&n_etrans, sizeof(int), 1, NHop_data); - if (change_byte_order) - n_etrans = *(int *)ByteSwap((char *)&n_etrans, 4); - - i = fread(&n_Temp, sizeof(int), 1, NHop_data); - if (change_byte_order) - n_Temp = *(int *)ByteSwap((char *)&n_Temp, 4); - - i = fread(&n_WL, sizeof(int), 1, NHop_data); - if (change_byte_order) - n_WL = *(int *)ByteSwap((char *)&n_WL, 4); - - i = fread(&WL0, sizeof(double), 1, NHop_data); - if (change_byte_order) - WL0 = *(double *)ByteSwap((char *)&WL0, 8); - - i = fread(&WLSTEP, sizeof(double), 1, NHop_data); - if (change_byte_order) - WLSTEP = *(double *)ByteSwap((char *)&WLSTEP, 8); - - i = fread(T_TBL, sizeof(float), n_Temp, NHop_data); - if (change_byte_order) - { - for (i_temp = 0; i_temp < n_Temp; i_temp++) - T_TBL[i_temp] = *(float *)ByteSwap((char *)(T_TBL + i_temp), 4); - } - i = fread(GCROSS, sizeof(double), n_etrans * n_Temp * n_WL, NHop_data); - if (change_byte_order) - { - ii = 0; - for (i_wl = 0; i_wl < n_WL; i_wl++) - for (i_temp = 0; i_temp < n_Temp; i_temp++) - for (i = 0; i < 3; i++) - { - GCROSS[i_wl][i_temp][i] = *(double *)ByteSwap((char *)(GCROSS + ii), 4); - ii++; - } - } - fclose(NHop_data); - first = 0; - } - - WAVE = CLIGHT / FREQ; - if (WAVE < WL0 || WAVE > WL0 + WLSTEP * (n_WL - 1)) - return 0.; - if (T[J] < T_TBL[0] || T[J] > T_TBL[n_Temp - 1]) - return 0.; - - i_wl = (WAVE - WL0) / WLSTEP; - factor_wl = (WAVE - WL0 - i_wl * WLSTEP) / WLSTEP; - - for (i_temp = 0; i_temp < n_Temp - 1; i_temp++) - if (T_TBL[i_temp + 1] > T[J]) - break; - factor_temp = (T[J] - T_TBL[i_temp]) / (T_TBL[i_temp + 1] - T_TBL[i_temp]); - - f1 = (GCROSS[i_wl][i_temp + 1][0] - GCROSS[i_wl][i_temp][0]) * factor_temp + GCROSS[i_wl][i_temp][0]; - f2 = (GCROSS[i_wl + 1][i_temp + 1][0] - GCROSS[i_wl + 1][i_temp][0]) * factor_temp + GCROSS[i_wl + 1][i_temp][0]; - NHop = (f2 - f1) * factor_wl + f1; - - f1 = (GCROSS[i_wl][i_temp + 1][1] - GCROSS[i_wl][i_temp][1]) * factor_temp + GCROSS[i_wl][i_temp][1]; - f2 = (GCROSS[i_wl + 1][i_temp + 1][1] - GCROSS[i_wl + 1][i_temp][1]) * factor_temp + GCROSS[i_wl + 1][i_temp][1]; - NHop += (f2 - f1) * factor_wl + f1; - - factor_temp = (1. / T[J] - 1. / T_TBL[i_temp]) / (1. / T_TBL[i_temp + 1] - 1. / T_TBL[i_temp]); - f1 = (GCROSS[i_wl][i_temp + 1][2] - GCROSS[i_wl][i_temp][2]) * factor_temp + GCROSS[i_wl][i_temp][2]; - f2 = (GCROSS[i_wl + 1][i_temp + 1][2] - GCROSS[i_wl + 1][i_temp][2]) * factor_temp + GCROSS[i_wl + 1][i_temp][2]; - NHop += pow10((f2 - f1) * factor_wl + f1); - - return NHop * PARTITION_FUNCTIONS[J][IXNH]; -} - -double OHOP(int J) -{ - static double CROSSOH[130][15] = - {{-30.855, -29.121, -27.976, -27.166, -26.566, -26.106, -25.742, // 2.1 - -25.448, -25.207, -25.006, -24.836, -24.691, -24.566, -24.457, -24.363}, // 2.1 - {-30.494, -28.760, -27.615, -26.806, -26.206, -25.745, -25.381, // 2.2 - -25.088, -24.846, -24.645, -24.475, -24.330, -24.205, -24.097, -24.002}, // 2.2 - {-30.157, -28.425, -27.280, -26.472, -25.872, -25.411, -25.048, // 2.3 - -24.754, -24.513, -24.312, -24.142, -23.997, -23.872, -23.764, -23.669}, // 2.3 - {-29.848, -28.117, -26.974, -26.165, -25.566, -25.105, -24.742, // 2.4 - -24.448, -24.207, -24.006, -23.836, -23.692, -23.567, -23.458, -23.364}, // 2.4 - {-29.567, -27.837, -26.693, -25.885, -25.286, -24.826, -24.462, // 2.5 - -24.169, -23.928, -23.727, -23.557, -23.412, -23.287, -23.179, -23.084}, // 2.5 - {-29.307, -27.578, -26.436, -25.628, -25.029, -24.569, -24.205, // 2.6 - -23.912, -23.671, -23.470, -23.300, -23.155, -23.031, -22.922, -22.828}, // 2.6 - {-29.068, -27.341, -26.199, -25.391, -24.792, -24.332, -23.969, // 2.7 - -23.676, -23.435, -23.234, -23.064, -22.920, -22.795, -22.687, -22.592}, // 2.7 - {-28.820, -27.115, -25.978, -25.172, -24.574, -24.115, -23.752, // 2.8 - -23.459, -23.218, -23.017, -22.848, -22.703, -22.579, -22.470, -22.376}, // 2.8 - {-28.540, -26.891, -25.768, -24.968, -24.372, -23.914, -23.552, // 2.9 - -23.259, -23.019, -22.818, -22.649, -22.504, -22.380, -22.272, -22.177}, // 2.9 - {-28.275, -26.681, -25.574, -24.779, -24.186, -23.729, -23.368, // 3.0 - -23.076, -22.836, -22.636, -22.467, -22.322, -22.198, -22.090, -21.996}, // 3.0 - {-27.993, -26.470, -25.388, -24.602, -24.014, -23.560, -23.200, // 3.1 - -22.909, -22.669, -22.470, -22.301, -22.157, -22.033, -21.925, -21.831}, // 3.1 - {-27.698, -26.252, -25.204, -24.433, -23.851, -23.401, -23.043, // 3.2 - -22.754, -22.515, -22.316, -22.148, -22.005, -21.881, -21.773, -21.679}, // 3.2 - {-27.398, -26.026, -25.019, -24.267, -23.696, -23.251, -22.896, // 3.3 - -22.609, -22.372, -22.174, -22.007, -21.864, -21.741, -21.634, -21.540}, // 3.3 - {-27.100, -25.791, -24.828, -24.102, -23.543, -23.106, -22.756, // 3.4 - -22.472, -22.238, -22.041, -21.875, -21.733, -21.611, -21.504, -21.411}, // 3.4 - {-26.807, -25.549, -24.631, -23.933, -23.391, -22.964, -22.621, // 3.5 - -22.341, -22.109, -21.915, -21.751, -21.610, -21.488, -21.383, -21.290}, // 3.5 - {-26.531, -25.310, -24.431, -23.761, -23.238, -22.823, -22.488, // 3.6 - -22.214, -21.986, -21.795, -21.633, -21.494, -21.374, -21.269, -21.178}, // 3.6 - {-26.239, -25.066, -24.225, -23.585, -23.082, -22.681, -22.356, // 3.7 - -22.089, -21.866, -21.679, -21.520, -21.383, -21.265, -21.162, -21.072}, // 3.7 - {-25.945, -24.824, -24.017, -23.405, -22.923, -22.538, -22.223, // 3.8 - -21.964, -21.748, -21.565, -21.410, -21.276, -21.160, -21.059, -20.970}, // 3.8 - {-25.663, -24.587, -23.810, -23.222, -22.761, -22.391, -22.088, // 3.9 - -21.838, -21.629, -21.452, -21.300, -21.170, -21.057, -20.958, -20.872}, // 3.9 - {-25.372, -24.350, -23.603, -23.038, -22.596, -22.241, -21.950, // 4.0 - -21.710, -21.508, -21.337, -21.190, -21.064, -20.954, -20.858, -20.774}, // 4.0 - {-25.076, -24.111, -23.396, -22.853, -22.429, -22.088, -21.809, // 4.1 - -21.578, -21.384, -21.220, -21.078, -20.957, -20.851, -20.758, -20.676}, // 4.1 - {-24.779, -23.870, -23.189, -22.669, -22.261, -21.934, -21.667, // 4.2 - -21.445, -21.259, -21.101, -20.965, -20.848, -20.746, -20.656, -20.578}, // 4.2 - {-24.486, -23.629, -22.983, -22.486, -22.095, -21.781, -21.524, // 4.3 - -21.311, -21.132, -20.980, -20.850, -20.737, -20.639, -20.553, -20.478}, // 4.3 - {-24.183, -23.382, -22.774, -22.302, -21.928, -21.627, -21.381, // 4.4 - -21.177, -21.005, -20.859, -20.734, -20.625, -20.531, -20.449, -20.376}, // 4.4 - {-23.867, -23.127, -22.561, -22.116, -21.761, -21.474, -21.238, // 4.5 - -21.043, -20.878, -20.738, -20.617, -20.513, -20.423, -20.344, -20.274}, // 4.5 - {-23.538, -22.862, -22.340, -21.926, -21.592, -21.320, -21.096, // 4.6 - -20.909, -20.751, -20.617, -20.502, -20.402, -20.315, -20.239, -20.172}, // 4.6 - {-23.234, -22.604, -22.120, -21.734, -21.422, -21.166, -20.953, // 4.7 - -20.776, -20.625, -20.497, -20.387, -20.291, -20.208, -20.135, -20.071}, // 4.7 - {-22.934, -22.347, -21.898, -21.541, -21.250, -21.010, -20.811, // 4.8 - -20.643, -20.500, -20.378, -20.273, -20.182, -20.102, -20.033, -19.971}, // 4.8 - {-22.637, -22.092, -21.676, -21.345, -21.075, -20.853, -20.666, // 4.9 - -20.508, -20.374, -20.259, -20.159, -20.073, -19.997, -19.931, -19.872}, // 4.9 - {-22.337, -21.835, -21.452, -21.147, -20.899, -20.693, -20.520, // 5.0 - -20.373, -20.247, -20.139, -20.046, -19.964, -19.892, -19.830, -19.774}, // 5.0 - {-22.049, -21.584, -21.230, -20.950, -20.721, -20.531, -20.372, // 5.1 - -20.236, -20.119, -20.019, -19.931, -19.855, -19.788, -19.729, -19.676}, // 5.1 - {-21.768, -21.337, -21.011, -20.754, -20.544, -20.370, -20.223, // 5.2 - -20.098, -19.991, -19.898, -19.817, -19.746, -19.683, -19.628, -19.579}, // 5.2 - {-21.494, -21.096, -20.796, -20.559, -20.367, -20.208, -20.074, // 5.3 - -19.960, -19.861, -19.776, -19.701, -19.636, -19.578, -19.527, -19.482}, // 5.3 - {-21.233, -20.861, -20.585, -20.368, -20.193, -20.048, -19.926, // 5.4 - -19.821, -19.732, -19.654, -19.586, -19.526, -19.473, -19.426, -19.384}, // 5.4 - {-20.983, -20.635, -20.380, -20.181, -20.021, -19.889, -19.778, // 5.5 - -19.683, -19.602, -19.531, -19.469, -19.415, -19.367, -19.324, -19.286}, // 5.5 - {-20.743, -20.418, -20.182, -19.999, -19.853, -19.733, -19.633, // 5.6 - -19.547, -19.474, -19.410, -19.354, -19.305, -19.261, -19.223, -19.189}, // 5.6 - {-20.515, -20.210, -19.991, -19.824, -19.690, -19.581, -19.490, // 5.7 - -19.413, -19.347, -19.290, -19.240, -19.196, -19.157, -19.122, -19.092}, // 5.7 - {-20.297, -20.011, -19.808, -19.654, -19.532, -19.434, -19.352, // 5.8 - -19.282, -19.223, -19.172, -19.127, -19.088, -19.054, -19.023, -18.996}, // 5.8 - {-20.090, -19.822, -19.633, -19.491, -19.381, -19.291, -19.218, // 5.9 - -19.156, -19.103, -19.057, -19.018, -18.983, -18.952, -18.925, -18.901}, // 5.9 - {-19.893, -19.642, -19.467, -19.337, -19.236, -19.155, -19.089, // 6.0 - -19.034, -18.987, -18.946, -18.912, -18.881, -18.854, -18.831, -18.810}, // 6.0 - {-19.705, -19.472, -19.309, -19.190, -19.098, -19.025, -18.966, // 6.1 - -18.917, -18.876, -18.840, -18.810, -18.783, -18.760, -18.739, -18.721}, // 6.1 - {-19.527, -19.310, -19.161, -19.051, -18.968, -18.903, -18.851, // 6.2 - -18.807, -18.771, -18.740, -18.713, -18.690, -18.670, -18.653, -18.637}, // 6.2 - {-19.357, -19.159, -19.022, -18.922, -18.847, -18.789, -18.743, // 6.3 - -18.704, -18.673, -18.646, -18.623, -18.603, -18.586, -18.571, -18.558}, // 6.3 - {-19.195, -19.016, -18.892, -18.803, -18.736, -18.684, -18.643, // 6.4 - -18.610, -18.583, -18.560, -18.540, -18.523, -18.509, -18.496, -18.485}, // 6.4 - {-19.042, -18.883, -18.772, -18.693, -18.634, -18.589, -18.553, // 6.5 - -18.525, -18.501, -18.481, -18.465, -18.451, -18.438, -18.428, -18.419}, // 6.5 - {-18.894, -18.758, -18.662, -18.593, -18.542, -18.503, -18.473, // 6.6 - -18.448, -18.428, -18.412, -18.398, -18.386, -18.376, -18.367, -18.359}, // 6.6 - {-18.752, -18.639, -18.559, -18.501, -18.458, -18.426, -18.400, // 6.7 - -18.380, -18.363, -18.350, -18.338, -18.328, -18.320, -18.313, -18.306}, // 6.7 - {-18.611, -18.523, -18.460, -18.415, -18.381, -18.355, -18.334, // 6.8 - -18.318, -18.304, -18.293, -18.284, -18.276, -18.269, -18.263, -18.258}, // 6.8 - {-18.471, -18.408, -18.362, -18.329, -18.304, -18.285, -18.269, // 6.9 - -18.257, -18.247, -18.238, -18.231, -18.224, -18.219, -18.214, -18.210}, // 6.9 - {-18.330, -18.290, -18.261, -18.239, -18.223, -18.211, -18.201, // 7.0 - -18.192, -18.185, -18.179, -18.174, -18.169, -18.165, -18.162, -18.159}, // 7.0 - {-18.190, -18.168, -18.154, -18.143, -18.135, -18.129, -18.124, // 7.1 - -18.120, -18.116, -18.112, -18.109, -18.106, -18.104, -18.102, -18.100}, // 7.1 - {-18.055, -18.047, -18.043, -18.042, -18.040, -18.039, -18.039, // 7.2 - -18.038, -18.037, -18.036, -18.035, -18.034, -18.033, -18.033, -18.032}, // 7.2 - {-17.929, -17.931, -17.935, -17.939, -17.943, -17.946, -17.948, // 7.3 - -17.950, -17.952, -17.953, -17.955, -17.956, -17.957, -17.958, -17.959}, // 7.3 - {-17.818, -17.826, -17.834, -17.842, -17.849, -17.855, -17.860, // 7.4 - -17.865, -17.869, -17.872, -17.875, -17.878, -17.881, -17.883, -17.886}, // 7.4 - {-17.724, -17.736, -17.747, -17.758, -17.767, -17.775, -17.782, // 7.5 - -17.788, -17.793, -17.798, -17.803, -17.807, -17.811, -17.815, -17.819}, // 7.5 - {-17.651, -17.665, -17.678, -17.690, -17.701, -17.710, -17.718, // 7.6 - -17.725, -17.732, -17.738, -17.744, -17.749, -17.755, -17.760, -17.765}, // 7.6 - {-17.601, -17.615, -17.629, -17.642, -17.653, -17.663, -17.672, // 7.7 - -17.680, -17.688, -17.695, -17.701, -17.708, -17.714, -17.720, -17.726}, // 7.7 - {-17.572, -17.587, -17.602, -17.614, -17.626, -17.636, -17.645, // 7.8 - -17.654, -17.662, -17.670, -17.677, -17.684, -17.691, -17.698, -17.704}, // 7.8 - {-17.565, -17.581, -17.595, -17.607, -17.619, -17.629, -17.638, // 7.9 - -17.647, -17.656, -17.664, -17.671, -17.679, -17.686, -17.693, -17.700}, // 7.9 - {-17.580, -17.594, -17.608, -17.620, -17.630, -17.640, -17.650, // 8.0 - -17.658, -17.667, -17.675, -17.682, -17.690, -17.697, -17.704, -17.711}, // 8.0 - {-17.613, -17.626, -17.639, -17.649, -17.659, -17.669, -17.677, // 8.1 - -17.686, -17.694, -17.701, -17.709, -17.716, -17.723, -17.730, -17.737}, // 8.1 - {-17.663, -17.675, -17.685, -17.695, -17.703, -17.711, -17.719, // 8.2 - -17.727, -17.734, -17.741, -17.748, -17.755, -17.761, -17.768, -17.774}, // 8.2 - {-17.728, -17.737, -17.745, -17.752, -17.759, -17.766, -17.772, // 8.3 - -17.778, -17.785, -17.791, -17.797, -17.803, -17.808, -17.814, -17.820}, // 8.3 - {-17.803, -17.809, -17.814, -17.818, -17.823, -17.828, -17.832, // 8.4 - -17.837, -17.842, -17.847, -17.852, -17.856, -17.861, -17.866, -17.871}, // 8.4 - {-17.884, -17.886, -17.888, -17.889, -17.891, -17.893, -17.896, // 8.5 - -17.899, -17.902, -17.905, -17.908, -17.912, -17.915, -17.919, -17.922}, // 8.5 - {-17.966, -17.964, -17.961, -17.959, -17.958, -17.958, -17.958, // 8.6 - -17.959, -17.960, -17.961, -17.963, -17.964, -17.966, -17.968, -17.970}, // 8.6 - {-18.040, -18.034, -18.028, -18.023, -18.019, -18.016, -18.013, // 8.7 - -18.012, -18.010, -18.010, -18.009, -18.009, -18.009, -18.009, -18.010}, // 8.7 - {-18.096, -18.087, -18.078, -18.071, -18.065, -18.059, -18.055, // 8.8 - -18.051, -18.047, -18.045, -18.042, -18.040, -18.039, -18.037, -18.036}, // 8.8 - {-18.125, -18.115, -18.105, -18.097, -18.089, -18.082, -18.076, // 8.9 - -18.070, -18.065, -18.061, -18.057, -18.053, -18.051, -18.048, -18.046}, // 8.9 - {-18.120, -18.112, -18.103, -18.095, -18.087, -18.079, -18.072, // 9.0 - -18.066, -18.060, -18.055, -18.050, -18.046, -18.042, -18.039, -18.036}, // 9.0 - {-18.083, -18.078, -18.071, -18.064, -18.057, -18.050, -18.044, // 9.1 - -18.037, -18.032, -18.026, -18.022, -18.017, -18.014, -18.010, -18.007}, // 9.1 - {-18.025, -18.022, -18.017, -18.012, -18.006, -18.000, -17.994, // 9.2 - -17.989, -17.984, -17.979, -17.975, -17.971, -17.968, -17.965, -17.963}, // 9.2 - {-17.957, -17.955, -17.952, -17.948, -17.943, -17.938, -17.934, // 9.3 - -17.929, -17.925, -17.922, -17.918, -17.916, -17.913, -17.911, -17.910}, // 9.3 - {-17.890, -17.889, -17.886, -17.882, -17.879, -17.875, -17.871, // 9.4 - -17.867, -17.864, -17.862, -17.860, -17.858, -17.857, -17.856, -17.855}, // 9.4 - {-17.831, -17.829, -17.826, -17.822, -17.819, -17.815, -17.812, // 9.5 - -17.810, -17.807, -17.806, -17.804, -17.803, -17.803, -17.803, -17.803}, // 9.5 - {-17.786, -17.782, -17.777, -17.773, -17.769, -17.766, -17.763, // 9.6 - -17.761, -17.759, -17.758, -17.757, -17.757, -17.757, -17.758, -17.759}, // 9.6 - {-17.753, -17.747, -17.741, -17.735, -17.731, -17.727, -17.724, // 9.7 - -17.722, -17.721, -17.720, -17.720, -17.720, -17.721, -17.722, -17.724}, // 9.7 - {-17.733, -17.724, -17.716, -17.709, -17.703, -17.699, -17.696, // 9.8 - -17.694, -17.693, -17.692, -17.692, -17.693, -17.694, -17.695, -17.697}, // 9.8 - {-17.723, -17.711, -17.700, -17.691, -17.685, -17.680, -17.676, // 9.9 - -17.674, -17.673, -17.672, -17.673, -17.673, -17.675, -17.676, -17.678}, // 9.9 - {-17.718, -17.702, -17.689, -17.679, -17.672, -17.667, -17.663, // 10.0 - -17.660, -17.659, -17.659, -17.659, -17.660, -17.661, -17.663, -17.665}, // 10.0 - {-17.713, -17.695, -17.681, -17.670, -17.662, -17.656, -17.653, // 10.1 - -17.650, -17.649, -17.649, -17.649, -17.650, -17.651, -17.653, -17.655}, // 10.1 - {-17.705, -17.686, -17.671, -17.660, -17.652, -17.647, -17.643, // 10.2 - -17.641, -17.640, -17.640, -17.640, -17.641, -17.643, -17.645, -17.647}, // 10.2 - {-17.690, -17.671, -17.657, -17.647, -17.640, -17.635, -17.632, // 10.3 - -17.630, -17.630, -17.630, -17.631, -17.632, -17.634, -17.636, -17.639}, // 10.3 - {-17.667, -17.649, -17.637, -17.629, -17.623, -17.619, -17.618, // 10.4 - -17.617, -17.617, -17.618, -17.619, -17.621, -17.623, -17.626, -17.628}, // 10.4 - {-17.635, -17.621, -17.611, -17.605, -17.601, -17.600, -17.599, // 10.5 - -17.599, -17.601, -17.602, -17.604, -17.607, -17.609, -17.612, -17.615}, // 10.5 - {-17.596, -17.585, -17.579, -17.576, -17.575, -17.575, -17.576, // 10.6 - -17.578, -17.580, -17.582, -17.585, -17.588, -17.591, -17.595, -17.598}, // 10.6 - {-17.550, -17.544, -17.542, -17.542, -17.544, -17.546, -17.548, // 10.7 - -17.552, -17.555, -17.558, -17.562, -17.566, -17.570, -17.573, -17.577}, // 10.7 - {-17.501, -17.500, -17.501, -17.504, -17.508, -17.513, -17.517, // 10.8 - -17.521, -17.526, -17.530, -17.535, -17.539, -17.544, -17.548, -17.553}, // 10.8 - {-17.449, -17.452, -17.457, -17.463, -17.470, -17.476, -17.482, // 10.9 - -17.488, -17.493, -17.499, -17.504, -17.509, -17.514, -17.519, -17.524}, // 10.9 - {-17.396, -17.403, -17.412, -17.420, -17.429, -17.437, -17.444, // 11.0 - -17.451, -17.458, -17.464, -17.470, -17.476, -17.481, -17.487, -17.492}, // 11.0 - {-17.344, -17.355, -17.366, -17.377, -17.387, -17.396, -17.405, // 11.1 - -17.413, -17.420, -17.427, -17.434, -17.440, -17.446, -17.452, -17.458}, // 11.1 - {-17.295, -17.307, -17.321, -17.333, -17.345, -17.355, -17.365, // 11.2 - -17.373, -17.382, -17.389, -17.397, -17.404, -17.410, -17.417, -17.423}, // 11.2 - {-17.249, -17.264, -17.278, -17.292, -17.304, -17.316, -17.326, // 11.3 - -17.335, -17.344, -17.352, -17.360, -17.368, -17.375, -17.382, -17.389}, // 11.3 - {-17.209, -17.225, -17.241, -17.255, -17.268, -17.280, -17.291, // 11.4 - -17.301, -17.310, -17.319, -17.327, -17.335, -17.343, -17.350, -17.357}, // 11.4 - {-17.177, -17.194, -17.210, -17.225, -17.239, -17.251, -17.262, // 11.5 - -17.272, -17.282, -17.291, -17.300, -17.308, -17.316, -17.324, -17.331}, // 11.5 - {-17.154, -17.172, -17.189, -17.204, -17.218, -17.230, -17.242, // 11.6 - -17.252, -17.262, -17.272, -17.280, -17.289, -17.298, -17.306, -17.314}, // 11.6 - {-17.144, -17.162, -17.179, -17.194, -17.208, -17.220, -17.232, // 11.7 - -17.242, -17.253, -17.262, -17.271, -17.280, -17.289, -17.297, -17.306}, // 11.7 - {-17.146, -17.164, -17.181, -17.196, -17.210, -17.222, -17.234, // 11.8 - -17.245, -17.255, -17.265, -17.274, -17.283, -17.292, -17.301, -17.309}, // 11.8 - {-17.163, -17.180, -17.197, -17.212, -17.225, -17.237, -17.249, // 11.9 - -17.260, -17.270, -17.280, -17.289, -17.298, -17.307, -17.316, -17.325}, // 11.9 - {-17.193, -17.211, -17.227, -17.241, -17.254, -17.266, -17.277, // 12.0 - -17.288, -17.298, -17.308, -17.317, -17.327, -17.336, -17.345, -17.353}, // 12.0 - {-17.239, -17.256, -17.271, -17.284, -17.297, -17.309, -17.320, // 12.1 - -17.330, -17.340, -17.350, -17.359, -17.369, -17.378, -17.387, -17.395}, // 12.1 - {-17.299, -17.315, -17.329, -17.342, -17.354, -17.365, -17.376, // 12.2 - -17.386, -17.396, -17.405, -17.415, -17.424, -17.433, -17.442, -17.451}, // 12.2 - {-17.373, -17.388, -17.402, -17.414, -17.425, -17.436, -17.446, // 12.3 - -17.456, -17.466, -17.475, -17.484, -17.493, -17.502, -17.511, -17.520}, // 12.3 - {-17.462, -17.476, -17.489, -17.500, -17.511, -17.521, -17.531, // 12.4 - -17.541, -17.550, -17.559, -17.569, -17.578, -17.587, -17.595, -17.604}, // 12.4 - {-17.567, -17.581, -17.592, -17.603, -17.613, -17.623, -17.632, // 12.5 - -17.641, -17.651, -17.660, -17.669, -17.678, -17.686, -17.695, -17.704}, // 12.5 - {-17.689, -17.701, -17.712, -17.722, -17.732, -17.741, -17.750, // 12.6 - -17.759, -17.768, -17.777, -17.786, -17.795, -17.803, -17.812, -17.821}, // 12.6 - {-17.829, -17.840, -17.851, -17.860, -17.869, -17.878, -17.887, // 12.7 - -17.896, -17.904, -17.913, -17.922, -17.930, -17.939, -17.948, -17.956}, // 12.7 - {-17.988, -18.000, -18.010, -18.019, -18.028, -18.036, -18.045, // 12.8 - -18.053, -18.062, -18.070, -18.079, -18.087, -18.096, -18.104, -18.112}, // 12.8 - {-18.171, -18.183, -18.192, -18.201, -18.210, -18.218, -18.227, // 12.9 - -18.235, -18.243, -18.252, -18.260, -18.268, -18.277, -18.285, -18.293}, // 12.9 - {-18.381, -18.393, -18.403, -18.413, -18.422, -18.430, -18.438, // 13.0 - -18.447, -18.455, -18.463, -18.471, -18.479, -18.487, -18.495, -18.503}, // 13.0 - {-18.625, -18.638, -18.650, -18.660, -18.669, -18.678, -18.687, // 13.1 - -18.695, -18.703, -18.711, -18.719, -18.726, -18.734, -18.742, -18.750}, // 13.1 - {-18.912, -18.929, -18.943, -18.955, -18.966, -18.975, -18.984, // 13.2 - -18.993, -19.001, -19.008, -19.016, -19.023, -19.031, -19.038, -19.045}, // 13.2 - {-19.260, -19.283, -19.303, -19.320, -19.333, -19.345, -19.355, // 13.3 - -19.364, -19.372, -19.380, -19.387, -19.394, -19.400, -19.407, -19.413}, // 13.3 - {-19.704, -19.740, -19.771, -19.796, -19.816, -19.832, -19.845, // 13.4 - -19.855, -19.863, -19.870, -19.876, -19.882, -19.887, -19.892, -19.897}, // 13.4 - {-20.339, -20.386, -20.424, -20.454, -20.476, -20.492, -20.502, // 13.5 - -20.509, -20.513, -20.516, -20.518, -20.520, -20.521, -20.523, -20.524}, // 13.5 - {-21.052, -21.075, -21.093, -21.105, -21.114, -21.120, -21.123, // 13.6 - -21.125, -21.126, -21.127, -21.128, -21.130, -21.131, -21.133, -21.135}, // 13.6 - {-21.174, -21.203, -21.230, -21.255, -21.278, -21.299, -21.320, // 13.7 - -21.339, -21.357, -21.375, -21.392, -21.408, -21.424, -21.439, -21.454}, // 13.7 - {-21.285, -21.317, -21.346, -21.372, -21.395, -21.416, -21.435, // 13.8 - -21.452, -21.468, -21.483, -21.497, -21.511, -21.524, -21.536, -21.548}, // 13.8 - {-21.396, -21.429, -21.459, -21.486, -21.511, -21.532, -21.551, // 13.9 - -21.569, -21.585, -21.600, -21.614, -21.627, -21.640, -21.652, -21.663}, // 13.9 - {-21.516, -21.549, -21.580, -21.609, -21.635, -21.658, -21.678, // 14.0 - -21.696, -21.713, -21.728, -21.742, -21.755, -21.767, -21.779, -21.790}, // 14.0 - {-21.651, -21.681, -21.711, -21.738, -21.763, -21.785, -21.804, // 14.1 - -21.821, -21.837, -21.851, -21.864, -21.876, -21.887, -21.898, -21.908}, // 14.1 - {-21.810, -21.831, -21.853, -21.874, -21.893, -21.910, -21.925, // 14.2 - -21.938, -21.950, -21.961, -21.971, -21.980, -21.989, -21.998, -22.006}, // 14.2 - {-22.009, -22.016, -22.026, -22.037, -22.048, -22.058, -22.066, // 14.3 - -22.074, -22.081, -22.088, -22.094, -22.099, -22.105, -22.111, -22.117}, // 14.3 - {-22.353, -22.317, -22.296, -22.284, -22.276, -22.270, -22.266, // 14.4 - -22.262, -22.260, -22.258, -22.257, -22.257, -22.257, -22.258, -22.259}, // 14.4 - {-22.705, -22.609, -22.552, -22.515, -22.488, -22.468, -22.451, // 14.5 - 5 - 22.438, -22.427, -22.418, -22.410, -22.405, -22.400, -22.397, -22.395}, // 14.5 - {-22.889, -22.791, -22.731, -22.690, -22.659, -22.634, -22.612, // 14.6 - -22.594, -22.579, -22.566, -22.555, -22.546, -22.539, -22.533, -22.528}, // 14.6 - {-23.211, -23.109, -23.041, -22.989, -22.945, -22.906, -22.872, // 14.7 - -22.842, -22.816, -22.793, -22.774, -22.757, -22.743, -22.732, -22.722}, // 14.7 - {-25.312, -24.669, -24.250, -23.959, -23.746, -23.587, -23.463, // 14.8 - -23.366, -23.288, -23.225, -23.173, -23.131, -23.095, -23.066, -23.041}, // 14.8 - {-25.394, -24.752, -24.333, -24.041, -23.829, -23.669, -23.546, // 14.9 - -23.449, -23.371, -23.308, -23.256, -23.214, -23.178, -23.149, -23.124}, // 14.9 - {-25.430, -24.787, -24.369, -24.077, -23.865, -23.705, -23.582, // 15.0 - -23.484, -23.407, -23.344, -23.292, -23.249, -23.214, -23.185, -23.160}}; // 15.0 - - double WAVENO, EVOLT, EN, TN, CROSSOHT[15], OHop; - int N, IT; - - WAVENO = FREQ / CLIGHTcm; - EVOLT = WAVENO / 8065.479e0; - N = EVOLT * 10. - 20.; - if (N <= 0 || N >= 130) - return 0.; - if (T[J] >= 9000.) - return 0.; - - EN = N * 0.1 + 2.; - for (IT = 0; IT < 15; IT++) - CROSSOHT[IT] = CROSSOH[N - 1][IT] + (CROSSOH[N][IT] - CROSSOH[N - 1][IT]) * (EVOLT - EN) / 0.1; - IT = (T[J] - 2000.) / 500.; - IT = max(IT, 0); - TN = (IT + 1) * 500. + 1500.; - OHop = pow10(CROSSOHT[IT] + (CROSSOHT[IT + 1] - CROSSOHT[IT]) * (T[J] - TN) / 500.); - return OHop * PARTITION_FUNCTIONS[J][IXOH]; -} - -void COOLOP(double *acool) /* Si1, Mg1, Al1, C1, Fe1 */ -{ - int J; - - if (PATHLEN > 0) - { - for (J = 0; J < NRHOX; J++) - { - acool[J] = (C1OP_new(J) * FRACT[J][IXC1] + MG1OP_new(J) * FRACT[J][IXMG1] + AL1OP_new(J) * FRACT[J][IXAL1] + SI1OP_new(J) * FRACT[J][IXSI1] + FE1OP_new(J) * FRACT[J][IXFE1] + CHOP(J) * FRACT[J][IXCH] + NHOP(J) * FRACT[J][IXNH] + OHOP(J) * FRACT[J][IXOH]) * STIM[J] / RHO[J]; - } - } - else - { - for (J = 0; J < NRHOX; J++) - { - acool[J] = (C1OP_new(J) * FRACT[J][IXC1] + MG1OP_new(J) * FRACT[J][IXMG1] + AL1OP_new(J) * FRACT[J][IXAL1] + SI1OP_new(J) * FRACT[J][IXSI1] + FE1OP(J) * FRACT[J][IXFE1] + CHOP(J) * FRACT[J][IXCH] + OHOP(J) * FRACT[J][IXOH]) * STIM[J] / RHO[J]; - } - } - return; -} - -double N1OP(int J) /* Cross-section */ -{ - double C1130, C1020, X1130, X1020, X853; - - C1130 = 6. * exp(-3.575 / TKEV[J]); - C1020 = 10. * exp(-2.384 / TKEV[J]); - X1130 = 0.; - X1020 = 0.; - X853 = 0.; - if (FREQ >= 3.517915e15) - X853 = SEATON(3.517915e15, 1.142e-17, 2.0, 4.29); - if (FREQ >= 2.941534e15) - X1020 = SEATON(2.941534e15, 4.410e-18, 1.5, 3.85); - if (FREQ >= 2.653317e15) - X1130 = SEATON(2.653317e15, 4.200e-18, 1.5, 4.34); - return X853 * 4. + X1020 * C1020 + X1130 * C1130; -} - -double O1OP(int J) /* CROSS-SECTION TIMES PARTITION FUNCTION */ -{ - return (FREQ >= 3.28805e15) ? 9. * SEATON(3.28805e15, 2.94e-18, 1., 2.66) : 0; -} - -double MG2OP(int J) /* CROSS-SECTION TIMES PARTITION FUNCTION */ -{ - double C1169, X1169, X824, XXX; - - C1169 = 6. * exp(-4.43 / TKEV[J]); - X1169 = 0.; - X824 = 0.; - - if (FREQ >= 3.635492E15) - X824 = SEATON(3.635492E15, 1.40E-19, 4., 6.7); - if (FREQ >= 2.564306E15) - { - XXX = (2.564306E15 / FREQ); - XXX = XXX * XXX * XXX; - X1169 = 5.11E-19 * XXX; - } - return X824 * 2. + X1169 * C1169; -} - -double SI2OP(int J) /* CROSS-SECTION TIMES THE PARTITION FUNCTION */ -{ - static double PEACH[14][6] = - /* 10000 12000 14000 16000 18000 20000 WAVE(A) */ - {{-43.8941, -43.8941, -43.8941, -43.8941, -43.8941, -43.8941}, /* 500 */ - {-42.2444, -42.2444, -42.2444, -42.2444, -42.2444, -42.2444}, /* 600 */ - {-40.6054, -40.6054, -40.6054, -40.6054, -40.6054, -40.6054}, /* 759 */ - {-54.2389, -52.2906, -50.8799, -49.8033, -48.9485, -48.2490}, /* 760 */ - {-50.4108, -48.4892, -47.1090, -46.0672, -45.2510, -44.5933}, /* 1905 */ - {-52.0936, -50.0741, -48.5999, -47.4676, -46.5649, -45.8246}, /* 1906 */ - {-51.9548, -49.9371, -48.4647, -47.3340, -46.4333, -45.6947}, /* 1975 */ - {-54.2407, -51.7319, -49.9178, -48.5395, -47.4529, -46.5709}, /* 1976 */ - {-52.7355, -50.2218, -48.4059, -47.0267, -45.9402, -45.0592}, /* 3245 */ - {-53.5387, -50.9189, -49.0200, -47.5750, -46.4341, -45.5082}, /* 3246 */ - {-53.2417, -50.6234, -48.7252, -47.2810, -46.1410, -45.2153}, /* 3576 */ - {-53.5097, -50.8535, -48.9263, -47.4586, -46.2994, -45.3581}, /* 3577 */ - {-54.0561, -51.2365, -49.1980, -47.6497, -46.4302, -45.4414}, /* 3900 */ - {-53.8469, -51.0256, -48.9860, -47.4368, -46.2162, -45.2266}}; /* 4200 */ - static double FREQSI[7] = {4.9965417e15, 3.9466738e15, 1.5736321e15, - 1.5171539e15, 9.2378947e14, 8.3825004e14, - 7.6869872e14}; - /* 2P,2D,2P,2D,2P */ - static double FLOG[9] = {36.32984, 36.14752, 35.91165, 34.99216, 34.95561, - 34.45941, 34.36234, 34.27572, 34.20161}; - static double TLG[6] = {9.21034, 9.39266, 9.54681, 9.68034, 9.79813, 9.90349}; - double DT, D, D1, XWL1, XWL2; - int NT, N; - - NT = min(5, (int)floor(T[J] / 2000.) - 4); - if (NT < 1) - NT = 1; - DT = (TLOG[J] - TLG[NT - 1]) / (TLG[NT] - TLG[NT - 1]); - for (N = 0; N < 7; N++) - if (FREQ > FREQSI[N]) - break; - D = (FREQLG - FLOG[N]) / (FLOG[N + 1] - FLOG[N]); - /* 24-11-2009 Eric Stempels noted a bug when porting this subroutine from FORTRAN - The checks below should be against 1 and 13 and not 2 and 14 as N is smaller - by one compared to it FOTRAN counterpart */ - if (N > 1) - N = 2 * N - 2; - if (N == 13) - N = 12; - D1 = 1. - D; - XWL1 = PEACH[N + 1][NT - 1] * D + PEACH[N][NT - 1] * D1; - XWL2 = PEACH[N + 1][NT] * D + PEACH[N][NT] * D1; - return exp(XWL1 * (1. - DT) + XWL2 * DT) * 6.; -} - -double CA2OP(int J) /* CROSS-SECTION TIMES THE PARTITION FUNCTION */ -{ - double C1218, C1420, X1218, X1420, X1044, XXX; - - C1218 = 10. * exp(-1.697 / TKEV[J]); - C1420 = 6. * exp(-3.142 / TKEV[J]); - X1044 = 0.; - X1218 = 0.; - X1420 = 0.; - if (FREQ >= 2.870454e15) - { - XXX = (2.870454e15 / FREQ); - XXX = XXX * XXX * XXX; - X1044 = 1.08e-19 * XXX; - } - if (FREQ >= 2.460127e15) - X1218 = 1.64e-17 * sqrt(2.460127e15 / FREQ); - if (FREQ >= 2.110779e15) - X1420 = SEATON(2.110779e15, 4.13e-18, 3., 0.69); - return X1044 + X1218 * C1218 + X1420 * C1420; -} - -void LUKEOP(double *aluke) /* SI2,MG2,CA2,N1,O1 */ -{ - int J; - - for (J = 0; J < NRHOX; J++) - aluke[J] = (N1OP(J) * FRACT[J][IXN1] + O1OP(J) * FRACT[J][IXO1] + - MG2OP(J) * FRACT[J][IXMG2] + SI2OP(J) * FRACT[J][IXSI2] + - CA2OP(J) * FRACT[J][IXCA2]) * - STIM[J] / RHO[J]; - return; -} - -void HOTOP(double *ahot) -{ - static int NUM = 60; - static double A[420] = { - 4.149945E15, 6.90E-18, 1.000, 6., 6., 13.71, 2., // 6.01 - 4.574341E15, 2.50E-18, 1.000, 4., 2., 11.96, 2., // 6.01 - 5.220770E15, 1.08E-17, 1.000, 4., 10., 9.28, 2., // 6.01 - 5.222307E15, 5.35E-18, 3.769, 2., 1., 0.00, 16., // 10.00 - 5.892577E15, 4.60E-18, 1.950, 6., 6., 0.00, 2., // 6.01 - 6.177022E15, 3.50E-18, 1.000, 4., 12., 5.33, 2., // 6.01 - 6.181062E15, 6.75E-18, 3.101, 5., 1., 4.05, 6., // 7.01 - 6.701879E15, 6.65E-18, 2.789, 5., 5., 1.90, 6., // 7.01 - 7.158382E15, 6.65E-18, 2.860, 6., 9., 0.00, 6., // 7.01 - - 7.284488E15, 3.43E-18, 4.174, 5., 6., 5.02, 11., // 8.01 - 7.693612E15, 3.53E-18, 3.808, 5., 10., 3.33, 11., // 8.01 - 7.885955E15, 2.32E-18, 3.110, 5., 6., 5.02, 11., // 8.01 - 8.295079E15, 3.97E-18, 3.033, 5., 10., 3.33, 11., // 8.01 - 8.497686E15, 7.32E-18, 3.837, 5., 4., 0.00, 11., // 8.01 - 8.509966E15, 2.00E-18, 1.750, 7., 3., 12.69, 3., // 6.02 - 8.572854E15, 1.68E-18, 3.751, 5., 6., 5.02, 11., // 8.01 - 9.906370E15, 4.16E-18, 2.717, 3., 6., 0.00, 17., // 10.01 - 1.000693E16, 2.40E-18, 1.750, 7., 9., 6.50, 3., // 6.02 - - 1.046078E16, 4.80E-18, 1.000, 4., 10., 12.53, 7., // 7.02 - 1.067157E16, 2.71E-18, 2.148, 3., 6., 0.00, 17., // 10.01 - 1.146734E16, 2.06E-18, 1.626, 6., 6., 0.00, 7., // 7.02 - 1.156813E16, 5.20E-19, 2.126, 3., 6., 0.00, 17., // 10.01 - 1.157840E16, 9.10E-19, 4.750, 4., 1., 0.00, 3., // 6.02 - 1.177220E16, 5.30E-18, 1.000, 4., 12., 7.10, 7., // 7.02 - 1.198813E16, 3.97E-18, 2.780, 6., 1., 5.35, 12., // 8.02 - 1.325920E16, 3.79E-18, 2.777, 6., 5., 2.51, 12., // 8.02 - 1.327649E16, 3.65E-18, 2.014, 6., 9., 0.00, 12., // 8.02 - - 1.361466E16, 7.00E-18, 1.000, 2., 5., 7.48, 12., // 8.02 - 1.365932E16, 9.30E-19, 1.500, 7., 6., 8.00, 4., // 6.03 - 1.481487E16, 1.10E-18, 1.750, 7., 3., 16.20, 8., // 7.03 - 1.490032E16, 5.49E-18, 3.000, 5., 1., 6.91, 18., // 10.02 - 1.533389E16, 1.80E-18, 2.277, 4., 9., 0.00, 18., // 10.02 - 1.559452E16, 8.70E-19, 3.000, 6., 2., 0.00, 4., // 6.03 - 1.579688E16, 4.17E-18, 2.074, 4., 5., 3.20, 18., // 10.02 - 1.643205E16, 1.39E-18, 2.792, 5., 5., 3.20, 18., // 10.02 - 1.656208E16, 2.50E-18, 2.346, 5., 9., 0.00, 18., // 10.02 - - 1.671401E16, 1.30E-18, 1.750, 7., 9., 8.35, 8., // 7.03 - 1.719725E16, 1.48E-18, 2.225, 5., 9., 0.00, 18., // 10.02 - 1.737839E16, 2.70E-18, 1.000, 4., 10., 15.74, 13., // 8.03 - 1.871079E16, 1.27E-18, .831, 6., 6., 0.00, 13., // 8.03 - 1.873298E16, 9.10E-19, 3.000, 4., 1., 0.00, 8., // 7.03 - 1.903597E16, 2.90E-18, 1.000, 4., 12., 8.88, 13., // 8.03 - 2.060738E16, 4.60E-18, 1.000, 3., 12., 22.84, 19., // 10.03 - 2.125492E16, 5.90E-19, 1.000, 6., 6., 9.99, 9., // 7.04 - 2.162610E16, 1.69E-18, 1.937, 5., 6., 7.71, 19., // 10.03 - - 2.226127E16, 1.69E-18, 1.841, 5., 10., 5.08, 19., // 10.03 - 2.251163E16, 9.30E-19, 2.455, 6., 6., 7.71, 19., // 10.03 - 2.278001E16, 7.90E-19, 1.000, 6., 9., 10.20, 14., // 8.04 - 2.317678E16, 1.65E-18, 2.277, 6., 10., 5.08, 19., // 10.03 - 2.348946E16, 3.11E-18, 1.963, 6., 4., 0.00, 19., // 10.03 - 2.351911E16, 7.30E-19, 1.486, 5., 6., 7.71, 19., // 10.03 - 2.366973E16, 5.00E-19, 1.000, 4., 2., 0.00, 9., // 7.04 - 2.507544E16, 6.90E-19, 1.000, 6., 3., 19.69, 14., // 8.04 - 2.754065E16, 7.60E-19, 1.000, 2., 1., 0.00, 14., // 8.04 - - 2.864850E16, 1.54E-18, 2.104, 6., 1., 7.92, 20., // 10.04 - 2.965598E16, 1.53E-18, 2.021, 6., 5., 3.76, 20., // 10.04 - 3.054151E16, 1.40E-18, 1.471, 6., 9., 0.00, 20., // 10.04 - 3.085141E16, 2.80E-18, 1.000, 4., 5., 11.01, 20., // 10.04 - 3.339687E16, 3.60E-19, 1.000, 6., 2., 0.00, 15., // 8.05 - 3.818757E16, 4.90E-19, 1.145, 6., 6., 0.00, 21.}; // 10.05 - double FREE, XSECT; - float XX, TEMP, XNATOM, XNELEC, POTI[8]; - double XNFC[MOSIZE * 6], XNFN[MOSIZE * 6], XNFO[MOSIZE * 6], XNFNE[MOSIZE * 6], - XNFMG[MOSIZE * 6], XNFSI[MOSIZE * 6], XNFS[MOSIZE * 6], XNFFE[MOSIZE * 6], - XNFP[MOSIZE * 21]; - int I, J, L, ID, MAXION, IONSIZ, ITAU; - - for (ITAU = 0; ITAU < NRHOX; ITAU++) - { - TEMP = T[ITAU]; - XNELEC = XNE[ITAU]; - XNATOM = XNA[ITAU]; - J = 2; - MAXION = IONSIZ = 6; - I = 6; - xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFC + 6 * ITAU, J); /* C */ - I = 7; - xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFN + 6 * ITAU, J); /* N */ - I = 8; - xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFO + 6 * ITAU, J); /* O */ - I = 10; - xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFNE + 6 * ITAU, J); /* Ne */ - I = 12; - xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFMG + 6 * ITAU, J); /* Mg */ - I = 14; - xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFSI + 6 * ITAU, J); /* Si */ - I = 16; - xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFS + 6 * ITAU, J); /* S */ - MAXION = IONSIZ = 5; - I = 26; - xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFFE + 6 * ITAU, J); - - J = 1; - MAXION = IONSIZ = 4; - I = 6; - xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFP + 21 * ITAU, J); /* C */ - MAXION = IONSIZ = 5; - I = 7; - xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFP + 21 * ITAU + 4, J); /* N */ - MAXION = IONSIZ = 6; - I = 8; - xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFP + 21 * ITAU + 9, J); /* O */ - I = 10; - xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFP + 21 * ITAU + 15, J); /* Ne */ - } - /* FREE-FREE */ - - for (J = 0; J < NRHOX; J++) - { - int J2, J3, J4, J5, J6; - J2 = J * 6 + 1; - J3 = J2 + 1; - J4 = J3 + 1; - J5 = J4 + 1; - J6 = J5 + 1; - FREE = COULFF(J, 1) * 1. * (XNFC[J2] + XNFN[J2] + XNFO[J2] + XNFNE[J2] + XNFMG[J2] + XNFSI[J2] + XNFS[J2] + XNFFE[J2]) + - COULFF(J, 2) * 4. * (XNFC[J3] + XNFN[J3] + XNFO[J3] + XNFNE[J3] + XNFMG[J3] + XNFSI[J3] + XNFS[J3] + XNFFE[J3]) + - COULFF(J, 3) * 9. * (XNFC[J4] + XNFN[J4] + XNFO[J4] + XNFNE[J4] + XNFMG[J4] + XNFSI[J4] + XNFS[J4] + XNFFE[J4]) + - COULFF(J, 4) * 16. * (XNFC[J5] + XNFN[J5] + XNFO[J5] + XNFNE[J5] + XNFMG[J5] + XNFSI[J5] + XNFS[J5] + XNFFE[J5]) + - COULFF(J, 5) * 25. * (XNFC[J6] + XNFN[J6] + XNFO[J6] + XNFNE[J6] + XNFMG[J6] + XNFSI[J6] + XNFS[J6]); - ahot[J] = FREE * 3.6919e8 / FREQ / FREQ / FREQ * XNE[J] / sqrt(T[J]); - } - L = -7; - for (I = 1; I <= NUM; I++) - { - L += 7; - if (FREQ < A[L]) - continue; - XSECT = A[L + 1] * (A[L + 2] + (A[L] / FREQ) - A[L + 2] * (A[L] / FREQ)) * - sqrt(pow(A[L] / FREQ, ((int)A[L + 3]))); - ID = ((int)A[L + 6]) - 1; - for (J = 0; J < NRHOX; J++) - { - XX = XSECT * XNFP[J * 21 + ID] * A[L + 4]; - if (XX > ahot[J] / 100.) - ahot[J] += XX / exp(A[L + 5] / TKEV[J]); - } - } - for (J = 0; J < NRHOX; J++) - { - ahot[J] *= STIM[J] / RHO[J]; - /* printf("%d %f\n",J,ahot[J]); */ - } -} - -void ELECOP(double *sigel) -{ - int J; - - for (J = 0; J < NRHOX; J++) - sigel[J] = 0.6653e-24 * XNE[J] / RHO[J]; -} - -void H2RAOP(double *sigh2, int iH2mol) -{ - double WAVE, WW, SIG, ARG; - int J; - - WAVE = CLIGHT / min(FREQ, 2.922e15); - WW = WAVE * WAVE; - SIG = (8.14e-13 + 1.28e-6 / WW + 1.61 / (WW * WW)) / (WW * WW); - for (J = 0; J < NRHOX; J++) - { - sigh2[J] = FRACT[J][iH2mol] * PARTITION_FUNCTIONS[J][iH2mol] / RHO[J] * SIG; - } -} - -extern "C" char const *SME_DLL GetOpacity(int n, void *arg[]) /* Returns specific cont. opacity */ -{ - short i, j, nrhox, key; - double *a1; - IDL_STRING *species, *a4; - - if (n < 3) - { - strcpy(result, "Not enough arguments"); - return result; - } - if (!flagCONTIN) - { - strcpy(result, "Opacity has not been calculated"); - return result; - } - j = *(short *)arg[0]; /* IFOP number */ - i = *(short *)arg[1]; /* Length of IDL arrays */ - nrhox = min(NRHOX, i); - a1 = (double *)arg[2]; - switch (j) - { - case -3: - for (i = 0; i < nrhox; i++) - a1[i] = COPSTD[i]; - return &OK_response; - case -2: - for (i = 0; i < nrhox; i++) - a1[i] = COPRED[i]; - return &OK_response; - case -1: - for (i = 0; i < nrhox; i++) - a1[i] = COPBLU[i]; - return &OK_response; - case 0: - for (i = 0; i < nrhox; i++) - a1[i] = AHYD[i]; - return &OK_response; - case 1: - for (i = 0; i < nrhox; i++) - a1[i] = AH2P[i]; - return &OK_response; - case 2: - for (i = 0; i < nrhox; i++) - a1[i] = AHMIN[i]; - return &OK_response; - case 3: - for (i = 0; i < nrhox; i++) - a1[i] = SIGH[i]; - return &OK_response; - case 4: - for (i = 0; i < nrhox; i++) - a1[i] = AHE1[i]; - return &OK_response; - case 5: - for (i = 0; i < nrhox; i++) - a1[i] = AHE2[i]; - return &OK_response; - case 6: - for (i = 0; i < nrhox; i++) - a1[i] = AHEMIN[i]; - return &OK_response; - case 7: - for (i = 0; i < nrhox; i++) - a1[i] = SIGHE[i]; - return &OK_response; - case 8: - if (n > 3) - { - species = (IDL_STRING *)arg[3]; - key = 0; - if (n == 5) - { - a4 = (IDL_STRING *)arg[4]; - if (!strncmp(a4->s, "new", a4->slen)) - key = 1; - if (!strncmp(a4->s, "old", a4->slen)) - key = 2; - if (!strncmp(a4->s, "fraction", a4->slen)) - key = 3; - } - if (!strcmp(species->s, "C1")) - { - switch (key) - { - case 0: - for (i = 0; i < nrhox; i++) - a1[i] = C1OP_new(i) * FRACT[i][IXC1] * STIM[i] / RHO[i]; - return &OK_response; - case 1: - for (i = 0; i < nrhox; i++) - a1[i] = C1OP_new(i); - return &OK_response; - case 2: - for (i = 0; i < nrhox; i++) - a1[i] = C1OP(i); - return &OK_response; - case 3: - for (i = 0; i < nrhox; i++) - a1[i] = FRACT[i][IXC1] * STIM[i] / RHO[i]; - return &OK_response; - } - } - else if (!strcmp(species->s, "Mg1")) - { - switch (key) - { - case 0: - for (i = 0; i < nrhox; i++) - a1[i] = MG1OP_new(i) * FRACT[i][IXMG1] * STIM[i] / RHO[i]; - return &OK_response; - case 1: - for (i = 0; i < nrhox; i++) - a1[i] = MG1OP_new(i); - return &OK_response; - case 2: - for (i = 0; i < nrhox; i++) - a1[i] = MG1OP(i); - return &OK_response; - case 3: - for (i = 0; i < nrhox; i++) - a1[i] = FRACT[i][IXMG1] * STIM[i] / RHO[i]; - return &OK_response; - } - } - else if (!strcmp(species->s, "Al1")) - { - switch (key) - { - case 0: - for (i = 0; i < nrhox; i++) - a1[i] = AL1OP_new(i) * FRACT[i][IXAL1] * STIM[i] / RHO[i]; - return &OK_response; - case 1: - for (i = 0; i < nrhox; i++) - a1[i] = AL1OP_new(i); - return &OK_response; - case 2: - for (i = 0; i < nrhox; i++) - a1[i] = AL1OP(i); - return &OK_response; - case 3: - for (i = 0; i < nrhox; i++) - a1[i] = FRACT[i][IXAL1] * STIM[i] / RHO[i]; - return &OK_response; - } - } - else if (!strcmp(species->s, "Si1")) - { - switch (key) - { - case 0: - for (i = 0; i < nrhox; i++) - a1[i] = SI1OP_new(i) * FRACT[i][IXSI1] * STIM[i] / RHO[i]; - return &OK_response; - case 1: - for (i = 0; i < nrhox; i++) - a1[i] = SI1OP_new(i); - return &OK_response; - case 2: - for (i = 0; i < nrhox; i++) - a1[i] = SI1OP(i); - return &OK_response; - case 3: - for (i = 0; i < nrhox; i++) - a1[i] = FRACT[i][IXSI1] * STIM[i] / RHO[i]; - return &OK_response; - } - } - else if (!strcmp(species->s, "Fe1")) - { - switch (key) - { - case 0: - for (i = 0; i < nrhox; i++) - a1[i] = FE1OP_new(i) * FRACT[i][IXFE1] * STIM[i] / RHO[i]; - return &OK_response; - case 1: - for (i = 0; i < nrhox; i++) - a1[i] = FE1OP_new(i); - return &OK_response; - case 2: - for (i = 0; i < nrhox; i++) - a1[i] = FE1OP(i); - return &OK_response; - case 3: - for (i = 0; i < nrhox; i++) - a1[i] = FRACT[i][IXFE1] * STIM[i] / RHO[i]; - return &OK_response; - } - } - else if (!strcmp(species->s, "CH")) - { - switch (key) - { - case 0: - for (i = 0; i < nrhox; i++) - a1[i] = CHOP(i) * FRACT[i][IXCH] * STIM[i] / RHO[i]; - return &OK_response; - case 1: - for (i = 0; i < nrhox; i++) - a1[i] = CHOP(i); - return &OK_response; - case 2: - for (i = 0; i < nrhox; i++) - a1[i] = CHOP(i); - return &OK_response; - case 3: - for (i = 0; i < nrhox; i++) - a1[i] = FRACT[i][IXCH] * STIM[i] / RHO[i]; - return &OK_response; - } - } - else if (!strcmp(species->s, "NH")) - { - switch (key) - { - case 0: - for (i = 0; i < nrhox; i++) - a1[i] = NHOP(i) * FRACT[i][IXNH] * STIM[i] / RHO[i]; - return &OK_response; - case 1: - for (i = 0; i < nrhox; i++) - a1[i] = NHOP(i); - return &OK_response; - case 2: - for (i = 0; i < nrhox; i++) - a1[i] = NHOP(i); - return &OK_response; - case 3: - for (i = 0; i < nrhox; i++) - a1[i] = FRACT[i][IXNH] * STIM[i] / RHO[i]; - return &OK_response; - } - } - else if (!strcmp(species->s, "OH")) - { - switch (key) - { - case 0: - for (i = 0; i < nrhox; i++) - a1[i] = OHOP(i) * FRACT[i][IXOH] * STIM[i] / RHO[i]; - return &OK_response; - case 1: - for (i = 0; i < nrhox; i++) - a1[i] = OHOP(i); - return &OK_response; - case 2: - for (i = 0; i < nrhox; i++) - a1[i] = OHOP(i); - return &OK_response; - case 3: - for (i = 0; i < nrhox; i++) - a1[i] = FRACT[i][IXOH] * STIM[i] / RHO[i]; - return &OK_response; - } - } - else - { - sprintf(result, "SME cannot compute continuous opacity for %s", species->s); - return result; - } - } - else - { - for (i = 0; i < nrhox; i++) - a1[i] = ACOOL[i]; - return &OK_response; - } - case 9: - if (n > 3) - { - species = (IDL_STRING *)arg[3]; - if (!strcmp(species->s, "N1")) - { - for (i = 0; i < nrhox; i++) - a1[i] = N1OP(i) * FRACT[i][IXN1] * STIM[i] / RHO[i]; - return &OK_response; - } - else if (!strcmp(species->s, "O1")) - { - for (i = 0; i < nrhox; i++) - a1[i] = O1OP(i) * FRACT[i][IXO1] * STIM[i] / RHO[i]; - return &OK_response; - } - else if (!strcmp(species->s, "Mg2")) - { - for (i = 0; i < nrhox; i++) - a1[i] = MG2OP(i) * FRACT[i][IXMG2] * STIM[i] / RHO[i]; - return &OK_response; - } - else if (!strcmp(species->s, "Si2")) - { - for (i = 0; i < nrhox; i++) - a1[i] = SI2OP(i) * FRACT[i][IXSI2] * STIM[i] / RHO[i]; - return &OK_response; - } - else if (!strcmp(species->s, "Ca2")) - { - for (i = 0; i < nrhox; i++) - a1[i] = CA2OP(i) * FRACT[i][IXCA2] * STIM[i] / RHO[i]; - return &OK_response; - } - else - { - sprintf(result, "SME cannot compute continuous opacity for %s", species->s); - return result; - } - } - else - { - for (i = 0; i < nrhox; i++) - a1[i] = ALUKE[i]; - return &OK_response; - } - case 10: - for (i = 0; i < nrhox; i++) - a1[i] = AHOT[i]; - return &OK_response; - case 11: - for (i = 0; i < nrhox; i++) - a1[i] = SIGEL[i]; - return &OK_response; - case 12: - for (i = 0; i < nrhox; i++) - a1[i] = SIGH2[i]; - return &OK_response; - default: - strcpy(result, "Wrong opacity switch number"); - return result; - } -} - -void AutoIonization() -{ - /* CHECK FOR AUTOIONIZATION LINES */ - int OPEN, LINE; - double EXUP; - FILE *file12; - - OPEN = 0; - for (LINE = 0; LINE < NLINES; LINE++) - { - MARK[LINE] = 0; - AUTOION[LINE] = 0; - EXUP = EXCIT[LINE] + 1. / (WLCENT[LINE] * 8065.544e-8); - if (EXUP >= POTION[SPINDEX[LINE]]) - { - if (!OPEN) - { - file12 = fopen("syntherr.log", "wt"); - if (file12 != NULL) - OPEN = 1; - if (OPEN) - fprintf(file12, "Lines are numbered from 0\n"); - } - AUTOION[LINE] = 1; - if (GAMQST[LINE] > 0.0 && GAMVW[LINE] > 0.0) - { - if (OPEN) - fprintf(file12, "Autoionizing line \'%s\' #%d will be computed\n", - strtrim(Terminator(SPLIST + 8 * SPINDEX[LINE], 8)), LINE); - } - else - { - if (OPEN) - fprintf(file12, "Autoionizing line \'%s\' #%d will not be computed\n", - strtrim(Terminator(SPLIST + 8 * SPINDEX[LINE], 8)), LINE); - MARK[LINE] = 2; - } - } - } - if (OPEN) - fclose(file12); - - /* IF YOU EVER REMEMBER SOMETHING THAT CAN BE PRECALCULATED, - JUST PUT IT IN HERE!!! */ -} - -extern "C" char const *SME_DLL Ionization(int n, void *arg[]) -{ - /* - Interface routine between the C++ part of SME the FORTRAN 77 code - eosmag that solves the equation of molecular equilibrium. All it does - is to compile the list of species from the line list, pass them to - the eqcount subroutine in eosmag. eqcount counts the number of - different species N_SPLIST including the basic set defined in eosmag. - ESO_count_species then allocates the arrays SPLIST[N_SPLIST] and - SPINDEX[NLINES] - */ - - int LINE; - char *species_list; - int i, NITER, nelem, eos_mode, pf_mode, j; - int use_electron_density_from_EOS, use_particle_density_from_EOS, - use_gas_density_from_EOS; - short switches; - char *c, tmpname[13]; - float xna, xne, TEMP, XNATOM, XNELEC, XNA_estim, XNE_estim, RHO_estim, - Pgas, Pelec, max_Ne_err; - int dump01, dump02, return_pfs, return1, return2, return3, i_max_Ne_err; - - if (!flagMODEL) - { - strcpy(result, "Model atmosphere not set"); - return result; - } - if (!flagABUND) - { - strcpy(result, "Abundances not set"); - return result; - } - if (!flagLINELIST) - { - strcpy(result, "No line list set yet"); - return result; - } - if (SPLIST != NULL) - FREE(SPLIST); - - species_list = NULL; - CALLOC(species_list, NLINES * 8, char); - if (species_list == NULL) - { - strcpy(result, "No enough space in EOS_count_species"); - return result; - } - - /* The only allowed argument in call to Ionization contains switches - indicating that electron and/or particle density - must be substituted with number densities computed by EOS*/ - if (n > 0) - { - switches = *(short *)arg[0]; - use_particle_density_from_EOS = (switches & 0x01); - use_electron_density_from_EOS = (switches & 0x02); - use_gas_density_from_EOS = (switches & 0x04); - dump01 = (switches & 0x08); - dump02 = (switches & 0x10); - return_pfs = (switches & 0x20); - } - else - { - use_particle_density_from_EOS = 0; - use_electron_density_from_EOS = 0; - use_gas_density_from_EOS = 0; - dump01 = 0; - dump02 = 0; - return_pfs = 0; - } - - for (LINE = 0; LINE < NLINES; LINE++) - { - strncpy(tmpname, spname + 8 * LINE, 8); - tmpname[8] = '\0'; - c = strchr(tmpname, ' '); - if (c != NULL) - *c = '\0'; /* Cut the ionization stage */ - strcpy(species_list + 8 * LINE, tmpname); - i = strlen(tmpname); - if (i < 8) - for (; i < 8; i++) - species_list[8 * LINE + i] = ' '; - } - - /* First determine the size of the complete list returned by eqcount in as N_SPLIST */ - - N_SPLIST = 0; /* That is to indicate that no default list has been set yet */ - - nelem = MAX_ELEM - 1; - switch (i = eqcount_(ELEMEN + 1, species_list, ION, NLINES, N_SPLIST, nelem, 3, 8)) - { - case 0: - break; - case 1: - FREE(species_list); - strcpy(result, "EOS_count_species found illegal species name"); - return result; - default: - FREE(species_list); - sprintf(result, "EOS_count_species - SPLSIZ must be larger than %d", i); - return result; - } - - /* Now allocate space for the complete list of species and the index */ - - CALLOC(SPLIST, N_SPLIST * 8, char); - if (SPLIST == NULL) - { - strcpy(result, "Not enough space in EOS_count_species"); - return result; - } - - /* Construct a complete list of species */ - - i = 0; - switch (eqlist_(ABUND + 1, ELEMEN + 1, species_list, ION, SPINDEX, SPLIST, - NLINES, i, N_SPLIST, nelem, 3, 8, 8)) - { - case 0: - break; - case 1: - FREE(species_list); - FREE(SPLIST); - strcpy(result, "EOS_list_species found illegal species name"); - return result; - case 2: - FREE(species_list); - FREE(SPLIST); - strcpy(result, "EOS_list_species received too small N_SPLIST"); - return result; - case 3: - FREE(species_list); - FREE(SPLIST); - strcpy(result, "EOS_list_species could not match ionization state"); - return result; - case 4: - FREE(species_list); - FREE(SPLIST); - strcpy(result, "EOS_list_species found e- in the middle of the list"); - return result; - case 5: - FREE(species_list); - FREE(SPLIST); - strcpy(result, "EOS_list_species - Unreasonable abundances"); - return result; - default: - FREE(species_list); - FREE(SPLIST); - strcpy(result, "EOS_list_species - this error should never happen"); - return result; - } - FREE(species_list); - N_SPLIST = i; - - /* Now call the solver for molecular equilibrium eqstat. Parameters are: - T - temperature (var) - XNA - atomic number density (var) - XNE - electron number density (var) - ABUND - abundances (array) - ELEMEN - array of element names (char, should be converted to FORTRAN?) - AMASS - atomic masses (array) - SPINDEX - index for each sp. line to the EOS list of species (array) - SPLIST - EOS list of species(array of char, created by eqlist, so should - already be in FORTRAN 77 format) - FRACT - number densities / partition functions (array of N_SPLIST*NRHOX) - POTION - ionization potential for each species (array) - MOLWEIGHT - molecular weight of each species (array) - H1FRACT - number density of neutral Hydrogen (array of NRHOX elements) - HE1FRACT - number density of neutral Helium (array of NRHOX elements) - NLINES - the number of sp. lines (var) - N_SPLIST - the total number of species (var) - xne - number density of electrons computed by EOS - xna - number density of particles computed by EOS - */ - - if (FRACT != NULL) - { - for (i = 0; i < NRHOX_allocated; i++) - FREE(FRACT[i]); - FREE(FRACT); - } - if (PARTITION_FUNCTIONS != NULL) - { - for (i = 0; i < NRHOX_allocated; i++) - FREE(PARTITION_FUNCTIONS[i]); - FREE(PARTITION_FUNCTIONS); - } - flagIONIZ = 0; - - if (POTION != NULL) - FREE(POTION); - if (MOLWEIGHT != NULL) - FREE(MOLWEIGHT); - - CALLOC(FRACT, NRHOX, float *); - for (i = 0; i < NRHOX; i++) - { - CALLOC(FRACT[i], N_SPLIST, float); - if (FRACT[i] == NULL) - { - strcpy(result, "Ionization: Not enough memory"); - return result; - } - } - CALLOC(PARTITION_FUNCTIONS, NRHOX, float *); - for (i = 0; i < NRHOX; i++) - { - CALLOC(PARTITION_FUNCTIONS[i], N_SPLIST, float); - if (PARTITION_FUNCTIONS[i] == NULL) - { - strcpy(result, "Ionization: Not enough memory"); - return result; - } - } - NRHOX_allocated = NRHOX; - - CALLOC(POTION, N_SPLIST, float); - if (POTION == NULL) - { - strcpy(result, "Ionization: Not enough memory"); - return result; - } - - CALLOC(MOLWEIGHT, N_SPLIST, float); - if (MOLWEIGHT == NULL) - { - strcpy(result, "Ionization: Not enough memory"); - return result; - } - - /* Find out the location of continuous absorbers */ - - for (i = 0; i < N_SPLIST; i++) - { - if (!strncmp(SPLIST + 8 * i, "H ", 2)) - IXH1 = i; - else if (!strncmp(SPLIST + 8 * i, "H+ ", 3)) - IXH2 = i; - else if (!strncmp(SPLIST + 8 * i, "H- ", 3)) - IXHMIN = i; - else if (!strncmp(SPLIST + 8 * i, "H2 ", 3)) - IXH2mol = i; - else if (!strncmp(SPLIST + 8 * i, "H2+ ", 4)) - IXH2pl = i; - else if (!strncmp(SPLIST + 8 * i, "He ", 3)) - IXHE1 = i; - else if (!strncmp(SPLIST + 8 * i, "He+ ", 4)) - IXHE2 = i; - else if (!strncmp(SPLIST + 8 * i, "He++ ", 5)) - IXHE3 = i; - else if (!strncmp(SPLIST + 8 * i, "C ", 2)) - IXC1 = i; - else if (!strncmp(SPLIST + 8 * i, "Al ", 3)) - IXAL1 = i; - else if (!strncmp(SPLIST + 8 * i, "Si ", 3)) - IXSI1 = i; - else if (!strncmp(SPLIST + 8 * i, "Si+ ", 4)) - IXSI2 = i; - else if (!strncmp(SPLIST + 8 * i, "Ca ", 3)) - IXCA1 = i; - else if (!strncmp(SPLIST + 8 * i, "Ca+ ", 4)) - IXCA2 = i; - else if (!strncmp(SPLIST + 8 * i, "Mg ", 3)) - IXMG1 = i; - else if (!strncmp(SPLIST + 8 * i, "Mg+ ", 4)) - IXMG2 = i; - else if (!strncmp(SPLIST + 8 * i, "N ", 2)) - IXN1 = i; - else if (!strncmp(SPLIST + 8 * i, "Fe ", 3)) - IXFE1 = i; - else if (!strncmp(SPLIST + 8 * i, "O ", 2)) - IXO1 = i; - else if (!strncmp(SPLIST + 8 * i, "CH ", 3)) - IXCH = i; - else if (!strncmp(SPLIST + 8 * i, "NH ", 3)) - IXNH = i; - else if (!strncmp(SPLIST + 8 * i, "OH ", 3)) - IXOH = i; - POTION[i] = -1.; - MOLWEIGHT[i] = -1.; - } - - eos_mode = (use_electron_density_from_EOS) ? 0 : 10; - if (return_pfs) - { - for (i = 0; i < NRHOX; i++) - { - TEMP = T[i]; - Pelec = XNE[i] * TK[i]; - Pgas = Pelec + XNA[i] * TK[i]; - eqpf_(TEMP, Pgas, Pelec, ABUND + 1, ELEMEN + 1, AMASS + 1, - nelem, SPLIST, N_SPLIST, PARTITION_FUNCTIONS[i], - 3, 8); - } - return &OK_response; - } - - i_max_Ne_err = -1; - max_Ne_err = 0.; - for (i = 0; i < NRHOX; i++) - { - TEMP = T[i]; - Pelec = XNE[i] * TK[i]; - Pgas = Pelec + XNA[i] * TK[i]; - - eqstat_(eos_mode, TEMP, Pgas, Pelec, ABUND + 1, ELEMEN + 1, AMASS + 1, - nelem, SPINDEX, SPLIST, FRACT[i], PARTITION_FUNCTIONS[i], POTION, - MOLWEIGHT, NLINES, N_SPLIST, XNE_estim, XNA_estim, RHO_estim, NITER, 3, 8); - - if (fabs(XNE[i] - XNE_estim) / XNE[i] > max_Ne_err) - { - i_max_Ne_err = i; - max_Ne_err = fabs(XNE[i] - XNE_estim) / XNE[i]; - } - H1FRACT[i] = FRACT[i][IXH1] * PARTITION_FUNCTIONS[i][IXH1]; - HE1FRACT[i] = FRACT[i][IXHE1] * PARTITION_FUNCTIONS[i][IXHE1]; - H2molFRACT[i] = FRACT[i][IXH2mol] * PARTITION_FUNCTIONS[i][IXH2mol]; - XNE_eos[i] = XNE_estim; - XNA_eos[i] = XNA_estim; - RHO_eos[i] = RHO_estim; - - if (dump02) - { - printf("%f %d %d %s %f %f\n", TEMP, i, 79, Terminator(SPLIST + 8 * 79, 8), - PARTITION_FUNCTIONS[i][79], // Fe - log10(FRACT[i][79] * PARTITION_FUNCTIONS[i][79] / RHO[i])); - printf("%f %d %d %s %f %f\n", TEMP, i, 80, Terminator(SPLIST + 8 * 80, 8), - PARTITION_FUNCTIONS[i][80], // Fe+ - log10(FRACT[i][80] * PARTITION_FUNCTIONS[i][80] / RHO[i])); - printf("%f %d %d %s %f %f\n", TEMP, i, 145, Terminator(SPLIST + 8 * 145, 8), - PARTITION_FUNCTIONS[i][145], // CN - log10(FRACT[i][145] * PARTITION_FUNCTIONS[i][145] / RHO[i])); - } - - if (dump01 && i == NRHOX - 1) - { - printf("Atmospheric layer #%d out of %d (%g %g %g)\n", i, NRHOX - 1, T[i], XNE[i], XNA[i]); - for (j = 0; j < N_SPLIST; j++) - printf("%d %s %f %10.4g %f\n", j, Terminator(SPLIST + 8 * j, 8), - PARTITION_FUNCTIONS[i][j], - FRACT[i][j], - FRACT[i][j] / RHO[i]); - } - FRACT[i][N_SPLIST - 1] = XNE_estim; - if (use_electron_density_from_EOS) - XNE[i] = XNE_estim; - if (use_particle_density_from_EOS) - XNA[i] = XNA_estim; - if (use_gas_density_from_EOS) - RHO[i] = RHO_estim; - } - for (i = 0; i < NLINES; i++) - SPINDEX[i]--; /* Index in FORTRAN is 1-based */ - - flagIONIZ = 1; - if (max_Ne_err > 0.5) - { - sprintf(result, "WARNING: EOS-computed electron density differs from the model by %d%% in layer %d", - round(max_Ne_err * 100), i_max_Ne_err + 1); - return result; - } - - return &OK_response; -} - -extern "C" char const *SME_DLL GetFraction(int n, void *arg[]) -{ - short i, l, mode; - IDL_STRING *a0; - char sp[9]; - int j; - double *a; - - if (!flagMODEL) - { - strcpy(result, "No model atmosphere has been set"); - return result; - } - - mode = *(short *)arg[1]; /* Return mode=0 - number densities - =1 - partition functions - other - number densities/pf */ - if (!flagIONIZ && mode != 1) - { - strcpy(result, "Molecular-ionization equilibrium was not computed"); - return result; - } - - if (n < 4) - { - strcpy(result, "Not enough arguments"); - return result; - } - a0 = (IDL_STRING *)arg[0]; /* Pointer to the name of species */ - - if (!strncmp("e-", a0->s, a0->slen)) - mode = 10; /* Ignore PF when dealing - with electrons */ - l = *(short *)arg[2]; /* Array length */ - a = (double *)arg[3]; /* Array */ - - for (i = 0; i < N_SPLIST; i++) /* Search for requested species */ - { - if (!strncmp(SPLIST + 8 * i, a0->s, a0->slen)) - { - switch (mode) - { - case 0: - for (j = 0; j < min(NRHOX, l); j++) - a[j] = FRACT[j][i] * - PARTITION_FUNCTIONS[j][i]; - return &OK_response; - case 1: - for (j = 0; j < min(NRHOX, l); j++) - a[j] = PARTITION_FUNCTIONS[j][i]; - return &OK_response; - default: - for (j = 0; j < min(NRHOX, l); j++) - a[j] = FRACT[j][i]; - return &OK_response; - } - } - } - sprintf(result, "Requested species %s not found", Terminator(a0->s, a0->slen)); - return result; -} - -extern "C" char const *SME_DLL GetDensity(int n, void *arg[]) -{ - short l; - char sp[9]; - int j; - double *a; - - if (!flagMODEL) - { - strcpy(result, "No model atmosphere has been set"); - return result; - } - - if (!flagIONIZ) - { - strcpy(result, "Molecular-ionization equilibrium was not computed"); - return result; - } - - if (n < 2) - { - strcpy(result, "Not enough arguments"); - return result; - } - l = *(short *)arg[0]; /* Array length */ - a = (double *)arg[1]; /* Array */ - for (j = 0; j < min(NRHOX, l); j++) - a[j] = RHO_eos[j]; - return &OK_response; -} - -extern "C" char const *SME_DLL GetNatom(int n, void *arg[]) -{ - short l; - int j; - double *a; - - if (!flagMODEL) - { - strcpy(result, "No model atmosphere has been set"); - return result; - } - - if (!flagIONIZ) - { - strcpy(result, "Molecular-ionization equilibrium was not computed"); - return result; - } - - if (n < 2) - { - strcpy(result, "Not enough arguments"); - return result; - } - l = *(short *)arg[0]; /* Array length */ - a = (double *)arg[1]; /* Array */ - for (j = 0; j < min(NRHOX, l); j++) - a[j] = XNA_eos[j]; - return &OK_response; -} - -extern "C" char const *SME_DLL GetNelec(int n, void *arg[]) -{ - short l; - int j; - double *a; - - if (!flagMODEL) - { - strcpy(result, "No model atmosphere has been set"); - return result; - } - - if (!flagIONIZ) - { - strcpy(result, "Molecular-ionization equilibrium was not computed"); - return result; - } - - if (n < 2) - { - strcpy(result, "Not enough arguments"); - return result; - } - l = *(short *)arg[0]; /* Array length */ - a = (double *)arg[1]; /* Array */ - for (j = 0; j < min(NRHOX, l); j++) - a[j] = XNE_eos[j]; - return &OK_response; -} - -extern "C" char const *SME_DLL Transf(int n, void *arg[]) -{ - /* THIS SUBROUTINE EXPLICITLY SOLVES THE TRANSFER EQUATION - FOR A SET OF NODES ON THE STAR DISK. THE RESULTS ARE: - AN ARRAY TABLE(WAVELENGTH) WITH SPECIFIC INTENSITIES - (LINE OPACITY INCLUDED) AND FC* WITH CONTINUUM INTENSITIES - AT BOTH ENDS OF SPECTRAL INTERVAL. THE RESULTS ARE - WRITTEN TO THE FILE #11, AS WELL AS THE INFORMATION ABOUT - THE NUMBER OF WAVELENGTHS, THE NUMBER OF NODES ON THE DISK, - MODEL TEMPERATURE AND GRAVITY, THE ABUNDANCE AND - THE WAVELENGTH RANGE. - - Author: N.Piskunov - - LAST UPDATE: September 13, 1993. - C++ Version: October 26, 1994 - */ - - double *TABLE, *WL, *FCBLUE, *FCRED, *MU, EPS1, EPS2; - int NWSIZE, NWL; - int imu, im; - double MU_sph[MOSIZE], rhox[MUSIZE * MOSIZE], rhox_sph[MUSIZE][2 * MOSIZE], - P_impact, WW, delta_lambda; - double opacity_tot[MOSIZE], opacity_cont[MOSIZE], source[MOSIZE], - source_cont[MOSIZE]; - short NMU, iret, keep_lineop, long_continuum; - int line; - - /* Check if everything is set and pre-calculated */ - - if (!flagMODEL) - { - strcpy(result, "No model atmosphere has been set"); - return result; - } - if (!flagWLRANGE) - { - strcpy(result, "No wavelength range has been set"); - return result; - } - if (!flagABUND) - { - strcpy(result, "No list of abundances has been set"); - return result; - } - if (!flagLINELIST) - { - strcpy(result, "No line list has been set"); - return result; - } - if (!flagIONIZ) - { - strcpy(result, "Molecular-ionization equilibrium was not computed"); - return result; - } - if (!flagCONTIN) - { - strcpy(result, "No arrays have been allocated for continous opacity calculations"); - return result; - } - if (!lineOPACITIES) - { - strcpy(result, "No memory has been allocated for storing line opacities"); - return result; - } - - /* Get the arguments */ - - if (n < 9) - { - strcpy(result, "Not enough arguments"); - return result; - } - if (n > 10) /* New SME software capable of using predefined wavelength grid */ - { - NMU = *(short *)arg[0]; /* Number of limb points */ - MU = (double *)arg[1]; /* Array of limb points */ - FCBLUE = (double *)arg[2]; /* Continuum specific intensity on the blue end */ - FCRED = (double *)arg[3]; /* Continuum specific intensity on the red end */ - NWSIZE = *(int *)arg[4]; /* Length of the arrays for synthesis */ - NWL = *(int *)arg[5]; /* Length of predefined wavelength vector */ - WL = (double *)arg[6]; /* Array for wavelengths */ - TABLE = (double *)arg[7]; /* Array for synthetic spectrum */ - EPS1 = *(double *)arg[8]; /* Accuracy of the radiative transfer integration */ - EPS2 = *(double *)arg[9]; /* Accuracy of the interpolation on wl grid */ - keep_lineop = *(short *)arg[10]; /* For several spectral segments there is no - point recomputing line opacities. This flag - tells when recalculations are needed */ - } - else /* Old SME software */ - { - NMU = *(short *)arg[0]; /* Number of limb points */ - MU = (double *)arg[1]; /* Array of limb points */ - FCBLUE = (double *)arg[2]; /* Continuum specific intensity on the blue end */ - FCRED = (double *)arg[3]; /* Continuum specific intensity on the red end */ - NWSIZE = *(long *)arg[4]; /* Length of the arrays for synthesis */ - WL = (double *)arg[5]; /* Array for wavelengths */ - TABLE = (double *)arg[6]; /* Array for synthetic spectrum */ - EPS1 = *(double *)arg[7]; /* Accuracy of the radiative transfer integration */ - EPS2 = *(double *)arg[8]; /* Accuracy of the interpolation on wl grid */ - change_byte_order = 0; - } - - if (NMU > MUSIZE) - { - snprintf(result, 511, "Specified number of limb angles (%d) exceeds MUSIZE (%d)", NMU, MUSIZE); - return result; - } - - if (n > 11) /* Check of continuum is needed at every wavelength */ - { /* If this flag is true FCBLUE must be an arrays of */ - /* the size NWSIZE. On exit FCRED keeps its meaning */ - long_continuum = *(short *)arg[11]; - } - else - long_continuum = 0; - - if (!keep_lineop) - { - /* Allocate temporary arrays */ - CALLOC(YABUND, NLINES, double); - CALLOC(XMASS, NLINES, double); - CALLOC(EXCUP, NLINES, double); - CALLOC(ENU4, NLINES, double); - CALLOC(ENL4, NLINES, double); - if (ENL4 == NULL) - { - strcpy(result, "Not enough memory"); - return result; - } - - /* Check autoionization lines */ - - AutoIonization(); - - /* Initialize flags prepare central line opacities and the Voigt function parameters */ - - for (line = 0; line < NLINES; line++) - { - LINEOPAC(line); - if (NWL == 0) - { - MARK[line] = (ALMAX[line] < EPS1) ? 2 : -1; - Wlim_left[line] = max(WLCENT[line] - 1000., 0.); /* Initialize line contribution limits */ - Wlim_right[line] = min(WLCENT[line] + 1000., 2000000.); - } - ALMAX[line] = 0.; - } - FREE(YABUND); - FREE(XMASS); - FREE(EXCUP); - FREE(ENU4); - FREE(ENL4); - - // Line contribution limits - for (line = 0; line < NLINES; line++) // Check the line contribution at various detunings - { - delta_lambda = 0.2; - WW = WLCENT[line]; - if (MARK[line] == -1) - { - MARK[line] = 0; - do - { - delta_lambda = delta_lambda * 1.5; - OPMTRX(WW + delta_lambda, opacity_tot, opacity_cont, - source, source_cont, line, line); // Assess line contribution at a given offset - } while (ALMAX[line] > EPS1); - Wlim_left[line] = max(WW - delta_lambda, 0.); - Wlim_right[line] = min(WW + delta_lambda, 2000000.); - } - } - } - - if (MOTYPE == 3) /* If things get spherical initialize a 2D array of MUs and do the RT */ - { - double sintheta, deltaR, meanR, meanZ, path; - int nrhox, grazing[MUSIZE], NRHOXs[MUSIZE]; - /* - The main idea here is that we simply scale up delta m (or delta tau) by the ratio of - geometrical path along the ray and along the radius. Rays are characterized by the impact - parameter P that is derived from Mu at the outer surface. Z distance along the ray is - measured from the plane perpendicular to the line-of-sight and crossing the stellar center. - The main relation is: Z^2 = R^2 - P^2. - Z2 - Z1 (Z2^2 - Z1^2) R2 + R1 R2 + R1 - dZ/dR = ------- = ------------- * ------- = -------. - R2 - R1 (R2^2 - R1^2) Z2 + Z1 Z2 + Z1 - The corresponding change in dm is then: - dZ Rmean - dm_sph = dm_rad * -- = dm_rad * ----- - dR Zmean - */ - for (imu = 0; imu < NMU; imu++) - { - P_impact = (RADIUS + RAD_ATMO[0]) * sqrt(1. - MU[imu] * MU[imu]); - grazing[imu] = (P_impact > RADIUS + RAD_ATMO[NRHOX - 1]) ? 1 : 0; - if (grazing[imu]) /* Dealing with grazing rays that do not penetrate optically thick layers */ - { - for (nrhox = 1; nrhox < NRHOX; nrhox++) - if (P_impact >= RADIUS + RAD_ATMO[nrhox]) - break; - deltaR = RAD_ATMO[nrhox - 1] - RAD_ATMO[nrhox]; // The layer where we do not cross both - path = RAD_ATMO[nrhox - 1] + RADIUS; // boundaries gets special treatment - path = 2. * sqrt(path * path - P_impact * P_impact); // Geometrical path through the inner ring - rhox_sph[imu][0] = RHOX[0] / MU[imu]; // Scale the top mass value by projected path - for (im = 1; im < nrhox; im++) // Loop from the surface to the deepest layer - { - meanR = RAD_ATMO[im] + RAD_ATMO[im - 1] + 2 * RADIUS; - meanZ = sqrt((RAD_ATMO[im] + RADIUS) * (RAD_ATMO[im] + RADIUS) - P_impact * P_impact) + - sqrt((RAD_ATMO[im - 1] + RADIUS) * (RAD_ATMO[im - 1] + RADIUS) - P_impact * P_impact); - rhox_sph[imu][im] = rhox_sph[imu][im - 1] + (RHOX[im] - RHOX[im - 1]) * meanR / meanZ; - } - rhox_sph[imu][nrhox] = rhox_sph[imu][nrhox - 1] + // Column mass across the deepest layer - path * (RHOX[nrhox] - RHOX[nrhox - 1]) / (RAD_ATMO[nrhox - 1] - RAD_ATMO[nrhox]); - for (im = nrhox + 1; im < 2 * nrhox; im++) // The rest of the grazing ray back to the surface - { // We have column mass chunks stored in rhox_sph already - rhox_sph[imu][im] = rhox_sph[imu][im - 1] + (rhox_sph[imu][2 * nrhox - im] - rhox_sph[imu][2 * nrhox - im - 1]); - } - NRHOXs[imu] = 2 * nrhox; - } - else /* Normal rays are treated as in plane parallel case except for variable Mu */ - { - rhox_sph[imu][0] = RHOX[0] / MU[imu]; // Scale the top mass value by projected path - for (im = 1; im < NRHOX; im++) - { - meanR = RAD_ATMO[im] + RAD_ATMO[im - 1] + 2 * RADIUS; - meanZ = sqrt((RAD_ATMO[im] + RADIUS) * (RAD_ATMO[im] + RADIUS) - P_impact * P_impact) + - sqrt((RAD_ATMO[im - 1] + RADIUS) * (RAD_ATMO[im - 1] + RADIUS) - P_impact * P_impact); - rhox_sph[imu][im] = rhox_sph[imu][im - 1] + (RHOX[im] - RHOX[im - 1]) * meanR / meanZ; - } - NRHOXs[imu] = NRHOX; - } - } - iret = RKINTS_sph(rhox_sph, NMU, NRHOXs, EPS1, EPS2, FCBLUE, FCRED, TABLE, NWSIZE, NWL, - WL, long_continuum, grazing); - } - else /* Plane-parallel case is handled by simpler routine RKINTS which - is responsible for the adaptive wavelength grid */ - { - for (imu = 0; imu < NMU; imu++) /* Prepare RHOX arrays for each Mu */ - { - for (im = 0; im < NRHOX; im++) - rhox[imu * NRHOX + im] = RHOX[im] / MU[imu]; - } - iret = RKINTS(rhox, NMU, EPS1, EPS2, FCBLUE, FCRED, TABLE, NWSIZE, NWL, - WL, long_continuum); - } - - *((int *)arg[5]) = NWL; - - return iret ? "Not enough array length to store all the points" : ""; -} - -extern "C" char const *SME_DLL GetLineRange(int n, void *arg[]) /* Get importance range for every line */ -{ - int nlines, line; - double *b; - - if (!flagMODEL) - { - strcpy(result, "No model atmosphere has been set"); - return result; - } - if (!flagWLRANGE) - { - strcpy(result, "No wavelength range has been set"); - return result; - } - if (!flagABUND) - { - strcpy(result, "No list of abundances has been set"); - return result; - } - if (!flagLINELIST) - { - strcpy(result, "No line list has been set"); - return result; - } - if (!flagIONIZ) - { - strcpy(result, "Molecular-ionization equilibrium was not computed"); - return result; - } - if (!flagCONTIN) - { - strcpy(result, "No arrays have been allocated for continous opacity calculations"); - return result; - } - if (!lineOPACITIES) - { - strcpy(result, "No memory has been allocated for storing line opacities"); - return result; - } - - if (n < 2) // Check if arguments are present - { - strcpy(result, "GetLineRange: Requires an double array pointer and its length"); - return result; - } - - b = (double *)arg[0]; - nlines = *(int *)arg[1]; - - for (line = 0; line < min(nlines, NLINES); line++) - { - if (MARK[line]) - { - b[2 * line] = b[2 * line + 1] = WLCENT[line]; - } - else - { - b[2 * line] = Wlim_left[line]; - b[2 * line + 1] = Wlim_right[line]; - } - } - - return &OK_response; -} - -extern "C" char const *SME_DLL CentralDepth(int n, void *arg[]) -{ - /* - THIS SUBROUTINE EXPLICITLY SOLVES THE TRANSFER EQUATION - FOR A SET OF NODES ON THE STAR DISK IN THE CENTERS OF SPETRAL - LINES. THE RESULTS ARE SPECIFIC INTENSITIES - - Author: N.Piskunov - - LAST UPDATE: September 13, 1993. - C++ Version: January 15, 1999 - */ - - double TBL[81], WEIGHTS[81], *MU, EPS1, FC, s0, s1, opacity[MOSIZE], wlstd; - float *TABLE; - int NMU, IMU, line, im, IM, NWSIZE; - - /* Check if everything is set and pre-calculated */ - - if (!flagMODEL) - { - strcpy(result, "No model atmosphere has been set"); - return result; - } - if (!flagWLRANGE) - { - strcpy(result, "No wavelength range has been set"); - return result; - } - if (!flagABUND) - { - strcpy(result, "No list of abundances has been set"); - return result; - } - if (!flagLINELIST) - { - strcpy(result, "No line list has been set"); - return result; - } - if (!flagIONIZ) - { - strcpy(result, "Molecular-ionization equilibrium was not computed"); - return result; - } - if (!flagCONTIN) - { - strcpy(result, "No arrays have been allocated for continous opacity calculations"); - return result; - } - if (!lineOPACITIES) - { - strcpy(result, "No memory has been allocated for storing line opacities"); - return result; - } - - /* Get the arguments */ - - if (n < 5) - { - strcpy(result, "Not enough arguments"); - return result; - } - NMU = *(int *)arg[0]; /* Number of limb points */ - if (NMU > 81) - { - strcpy(result, "SME library is limited to maximum 81 mu angles"); - return result; - } - MU = (double *)arg[1]; /* Array of limb points */ - NWSIZE = *(int *)arg[2]; /* Length of the arrays for synthesis */ - TABLE = (float *)arg[3]; /* Array for synthetic spectrum */ - EPS1 = *(double *)arg[4]; /* Accuracy of the radiative transfer integration */ - if (NWSIZE < NLINES) - { - strcpy(result, "Array size is smaller than the number of sp.lines"); - return result; - } - - /* Check autoionization lines */ - - AutoIonization(); - - /* Initialize intensity vector */ - - for (line = 0; line < NLINES; line++) - { - TABLE[line] = 0.; - } - - /* Calculate weights for combining intensities into fluxes. The normalized - weights are proportional to the projected area represented by each mu - value. The annular area between consecutive mu values is divided equally - between the two mu values. The first mu value in the list is assumed to - be the largest, and the corresponding region extends all the way to disk - center. The final mu value is assumed to be the smallest, and the region - extends all the way to the limb. */ - - s1 = 0.0; - for (IMU = 0; IMU < NMU; IMU++) - { - s0 = s1; - s1 = (IMU < NMU - 1) ? 1.0 - 0.5 * (MU[IMU] * MU[IMU] + MU[IMU + 1] * MU[IMU + 1]) : 1.0; - WEIGHTS[IMU] = s1 - s0; - } - - /* INTEGRATE TRANSFER EQUATION FOR SPECIFIC INTENSITIES */ - - CONTOP(WLSTD, COPSTD); - for (line = 0; line < NLINES; line++) - { - FC = 0.0; - CONTOP(WLCENT[line], opacity); /* Compute continuous opacity at the line center */ - - CENTERINTG(MU, NMU, line, opacity, TBL); - for (IMU = 0; IMU < NMU; IMU++) - { - - TABLE[line] = TABLE[line] + WEIGHTS[IMU] * TBL[IMU]; - FC = FC + WEIGHTS[IMU] * FCINTG(MU[IMU], WLCENT[line], opacity); - } - - TABLE[line] = (TABLE[line] < FC) ? 1.0 - TABLE[line] / FC : 0.0; - } - - return &OK_response; -} - -#define EPS3 6. -#define DVEL_MIN 3.e4 // minimum wavelength points spacing in velocity scale [cm/s] \ - // corresponding to R=1000000 with 2 point sampling - -int RKINTS_sph(double rhox[][2 * MOSIZE], int NMU, int NRHOXs[], double EPS1, double EPS2, - double *FCBLUE, double *FCRED, double *TABLE, int NWSIZE, int &NWL, - double *WL, short long_continuum, int grazing[]) -{ - /* - THIS SUBROUTINE CALLS SUBROUTINE FCINTG TO INTEGRATE THE EMMERGING - SPECIFIC INTENSITIES FOR CONTINUUM AT THE EDGES OF SPECTRAL - INTERVAL (returned as "FC*") AND SUBROUTINE TBINTG FOR THE LINE - (returned as "TABLE"). - - Author: N.Piskunov - - UPDATES: 13-Sep-1993 written. - 26-Oct-1994 C++ Version - 25-Sep-2010 Modified to allow for spherical geometry in 1D models - 12-Jan-2015 Modified the loop limits according to the new approximation - for grazing rays - */ - double WW, FCL, FNORM; - double opacity_tot[2 * MOSIZE], opacity_cont[2 * MOSIZE], - source[2 * MOSIZE], source_cont[2 * MOSIZE]; - double DWL_MIN; - int nrhox; - int line, line_first, line_last, i, IMU, IM, IWL; - - /* If the wavelength grid is pre-set, just do the calculations */ - - if (NWL > 0 && NWL <= NWSIZE) - { - for (IWL = 0; IWL < NWL; IWL++) - { - OPMTRX(WL[IWL], opacity_tot, opacity_cont, - source, source_cont, 0, NLINES - 1); - - for (IMU = 0; IMU < NMU; IMU++) - { - nrhox = NRHOXs[IMU]; - if (grazing[IMU]) - { - for (IM = 0; IM < nrhox / 2; IM++) - { - opacity_tot[nrhox - IM - 1] = opacity_tot[IM]; - opacity_cont[nrhox - IM - 1] = opacity_cont[IM]; - source[nrhox - IM - 1] = source[IM]; - source_cont[nrhox - IM - 1] = source_cont[IM]; - } - } - TBINTG_sph(nrhox, rhox[IMU], opacity_tot, source, TABLE + IWL * NMU + IMU, grazing[IMU]); - if (long_continuum) - { - TBINTG_sph(nrhox, rhox[IMU], opacity_cont, source_cont, FCBLUE + IWL * NMU + IMU, grazing[IMU]); - if (IMU == 0) - FNORM = FCBLUE[IWL * NMU]; - } - else if (fabs(WL[IWL] - WFIRST) < 1.e-4) - { - TBINTG_sph(nrhox, rhox[IMU], opacity_cont, source_cont, FCBLUE + IMU, grazing[IMU]); - } - if (fabs(WL[IWL] - WLAST) < 1.e-4) - { - TBINTG_sph(nrhox, rhox[IMU], opacity_cont, source_cont, FCRED + IMU, grazing[IMU]); - } - } - } - return 0; - } - - /* Wavelength grid is not pre-set. Construct an adaptive grid starting from the blue */ - - WL[0] = WFIRST; - OPMTRX(WFIRST, opacity_tot, opacity_cont, - source, source_cont, 0, NLINES - 1); - for (IMU = 0; IMU < NMU; IMU++) - { - nrhox = NRHOXs[IMU]; - if (grazing[IMU]) - { - for (IM = 0; IM < nrhox / 2; IM++) - { - opacity_tot[nrhox - IM - 1] = opacity_tot[IM]; - opacity_cont[nrhox - IM - 1] = opacity_cont[IM]; - source[nrhox - IM - 1] = source[IM]; - source_cont[nrhox - IM - 1] = source_cont[IM]; - } - } - TBINTG_sph(nrhox, rhox[IMU], opacity_tot, source, TABLE + IMU, grazing[IMU]); - TBINTG_sph(nrhox, rhox[IMU], opacity_cont, source_cont, FCBLUE + IMU, grazing[IMU]); - if (IMU == 0) - FNORM = FCBLUE[IMU]; - } - - /* Now add one line point at each line center. Check line contribution. */ - - IWL = 0; - for (line = 0; line < NLINES; line++) - { - WW = WLCENT[line]; - DWL_MIN = WW * DVEL_MIN / CLIGHTcm; - if (WW > WFIRST && WW < WLAST && WW - WL[IWL] > DWL_MIN && !MARK[line]) - { - // Next pair of wavelength points associated with the next line - IWL++; - if (IWL > NWSIZE - 1) - return 1; - WL[IWL] = (WW + WL[IWL - 1]) * 0.5; // Intermediate wavelength step - - OPMTRX(WL[IWL], opacity_tot, opacity_cont, - source, source_cont, 0, NLINES - 1); - if (Wlim_right[line] > WL[IWL] && WLCENT[line] <= WL[IWL] && - ALMAX[line] < EPS1) - Wlim_right[line] = WL[IWL]; - if (Wlim_left[line] < WL[IWL] && WLCENT[line] > WL[IWL] && - ALMAX[line] < EPS1) - Wlim_left[line] = WL[IWL]; - - for (IMU = 0; IMU < NMU; IMU++) - { - nrhox = NRHOXs[IMU]; - if (grazing[IMU]) - { - for (IM = 0; IM < nrhox / 2; IM++) - { - opacity_tot[nrhox - IM - 1] = opacity_tot[IM]; - opacity_cont[nrhox - IM - 1] = opacity_cont[IM]; - source[nrhox - IM - 1] = source[IM]; - source_cont[nrhox - IM - 1] = source_cont[IM]; - } - } - TBINTG_sph(nrhox, rhox[IMU], opacity_tot, source, TABLE + IWL * NMU + IMU, grazing[IMU]); - if (long_continuum) - { - TBINTG_sph(nrhox, rhox[IMU], opacity_cont, source_cont, FCBLUE + IWL * NMU + IMU, grazing[IMU]); - if (IMU == 0) - FNORM = FCBLUE[IWL * NMU]; - } - } - - // 2nd point in the pair - IWL++; - if (IWL >= NWSIZE - 1) - return 1; - WL[IWL] = WW; // Put a point in the line center - - OPMTRX(WL[IWL], opacity_tot, opacity_cont, - source, source_cont, 0, NLINES - 1); - if (Wlim_right[line] > WL[IWL] && WLCENT[line] <= WL[IWL] && - ALMAX[line] < EPS1) - Wlim_right[line] = WL[IWL]; - if (Wlim_left[line] < WL[IWL] && WLCENT[line] > WL[IWL] && - ALMAX[line] < EPS1) - Wlim_left[line] = WL[IWL]; - - for (IMU = 0; IMU < NMU; IMU++) - { - nrhox = NRHOXs[IMU]; - if (grazing[IMU]) - { - for (IM = 0; IM < nrhox / 2; IM++) - { - opacity_tot[nrhox - IM - 1] = opacity_tot[IM]; - opacity_cont[nrhox - IM - 1] = opacity_cont[IM]; - source[nrhox - IM - 1] = source[IM]; - source_cont[nrhox - IM - 1] = source_cont[IM]; - } - } - TBINTG_sph(nrhox, rhox[IMU], opacity_tot, source, TABLE + IWL * NMU + IMU, grazing[IMU]); - if (long_continuum) - { - TBINTG_sph(nrhox, rhox[IMU], opacity_cont, source_cont, FCBLUE + IWL * NMU + IMU, grazing[IMU]); - if (IMU == 0) - FNORM = FCBLUE[IWL * NMU]; - } - } - } - } - - /* One more point at the red end of the spectral interval */ - - DWL_MIN = WLAST * DVEL_MIN / CLIGHTcm; - if (WLAST - WL[IWL] > DWL_MIN) - IWL++; - if (IWL > NWSIZE - 1) - return 1; - WL[IWL] = WLAST; - OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); - for (IMU = 0; IMU < NMU; IMU++) - { - nrhox = NRHOXs[IMU]; - if (grazing[IMU]) - { - for (IM = 0; IM < nrhox / 2; IM++) - { - opacity_tot[nrhox - IM - 1] = opacity_tot[IM]; - opacity_cont[nrhox - IM - 1] = opacity_cont[IM]; - source[nrhox - IM - 1] = source[IM]; - source_cont[nrhox - IM - 1] = source_cont[IM]; - } - } - TBINTG_sph(nrhox, rhox[IMU], opacity_tot, source, TABLE + IWL * NMU + IMU, grazing[IMU]); - TBINTG_sph(nrhox, rhox[IMU], opacity_cont, source_cont, FCRED + IMU, grazing[IMU]); - if (long_continuum) - FCBLUE[IWL * NMU + IMU] = FCRED[IMU]; - FNORM = (FCBLUE[0] + FCRED[0]) * 0.5; - } - NWL = IWL + 1; - - /* AND NOW ADJUST STEP SIZE OF ABS(TABLE(IWL)-TABLE(IWL-1)) IS TOO BIG */ - - IWL = 1; - line_first = 0; - line_last = NLINES - 1; - while (IWL < NWL) - { - if (NWL >= NWSIZE - 1) - return 1; - for (i = NWL; i > IWL; i--) - { - WL[i] = WL[i - 1]; - for (IMU = 0; IMU < NMU; IMU++) - TABLE[i * NMU + IMU] = TABLE[(i - 1) * NMU + IMU]; - if (long_continuum) - { - for (IMU = 0; IMU < NMU; IMU++) - FCBLUE[i * NMU + IMU] = FCBLUE[(i - 1) * NMU + IMU]; - } - } - WL[IWL] = (WL[IWL] + WL[IWL - 1]) * 0.5; - NWL++; - - /* Get the value of the middle point */ - - OPMTRX(WL[IWL], opacity_tot, opacity_cont, - source, source_cont, line_first, line_last); - for (IMU = 0; IMU < NMU; IMU++) - { - nrhox = NRHOXs[IMU]; - if (grazing[IMU]) - { - for (IM = 0; IM < nrhox / 2; IM++) - { - opacity_tot[nrhox - IM - 1] = opacity_tot[IM]; - opacity_cont[nrhox - IM - 1] = opacity_cont[IM]; - source[nrhox - IM - 1] = source[IM]; - source_cont[nrhox - IM - 1] = source_cont[IM]; - } - } - TBINTG_sph(nrhox, rhox[IMU], opacity_tot, source, TABLE + IWL * NMU + IMU, grazing[IMU]); - if (long_continuum) - { - TBINTG_sph(nrhox, rhox[IMU], opacity_cont, source_cont, FCBLUE + IWL * NMU + IMU, grazing[IMU]); - if (IMU == 0) - FNORM = FCBLUE[IWL * NMU]; - } - } - - FCL = fabs(TABLE[IWL * NMU] - 0.5 * (TABLE[(IWL - 1) * NMU] + TABLE[(IWL + 1) * NMU])) + - 0.005 * fabs(TABLE[(IWL - 1) * NMU] - TABLE[(IWL + 1) * NMU]); - FCL /= FNORM; - - /* Here is a new version that I hope is fiinally robust */ - - DWL_MIN = WL[IWL - 1] * DVEL_MIN / CLIGHTcm; - if (FCL < EPS2 || WL[IWL] - WL[IWL - 1] <= DWL_MIN) /* Check if linear approx. is OK */ - { - /* - Now we will move right of the WL(IWL) and will never come back, mark - permanently all weak lines left of this wavelength. Unmark all - temporary marked lines. - */ - - /* Here is a new version that I hope is finally robust */ - - for (line = NLINES - 1; line >= line_last; line--) - { - if (Wlim_left[line] < WL[IWL + 2] && MARK[line] == 0) - { - line_last = line; - break; - } - } - for (line = line_first; line <= line_last; line++) - { - if (Wlim_right[line] > WL[IWL] && MARK[line] == 0) - { - line_first = line; - break; - } - } - IWL += 2; /* Advance to the next point */ - } - else - { - /* At this point we are about to add more points to the left, so we can - ignore all weak lines to the right of this wavelength. */ - - for (line = 0; line <= line_first; line++) - { - if (Wlim_right[line] > WL[IWL - 1] && MARK[line] == 0) - { - line_first = line; - break; - } - } - for (line = line_last; line >= line_first; line--) - { - if (Wlim_left[line] < WL[IWL] && MARK[line] == 0) - { - line_last = line; - break; - } - } - } - } - return 0; -} - -int RKINTS(double *rhox, int NMU, double EPS1, double EPS2, - double *FCBLUE, double *FCRED, double *TABLE, - int NWSIZE, int &NWL, double *WL, - short long_continuum) -{ - /* - THIS SUBROUTINE CALLS SUBROUTINE FCINTG TO INTEGRATE THE EMERGING - SPECIFIC INTENSITIES FOR CONTINUUM AT THE EDGES OF SPECTRAL - INTERVAL (returned as "FC*") AND SUBROUTINE TBINTG FOR THE LINE - (returned as "TABLE"). - - Author: N.Piskunov - - UPDATES: 13-Sep-1993 written. - 26-Oct-1994 C++ Version - 25-Sep-2010 Modified to allow for spherical geometry in 1D models - */ - double WW, FCL, FNORM; - double opacity_tot[MOSIZE], opacity_cont[MOSIZE], source[MOSIZE], - source_cont[MOSIZE]; - double ddd, opacity_tot_n[MOSIZE], opacity_cont_n[MOSIZE]; - double DWL_MIN; - int line, line_first, line_last, i, IMU, IM, IWL, NNWL; - - if (NWL > 0 && NWL <= NWSIZE) // If the wavelength grid is preset, just do it - { // No adaptive grid in this case - if (!long_continuum) - { - OPMTRX(WFIRST, opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); - TBINTG(NMU, rhox, opacity_cont, source_cont, FCBLUE); - } - - line_first = 0; - line_last = NLINES - 1; - while (Wlim_right[line_first] < WL[0] && line_first < line_last) - line_first++; - while (Wlim_left[line_last] > WL[NWL - 1] && line_first < line_last) - line_last--; - - NNWL = NWL; - for (IWL = 0; IWL < NNWL; IWL++) - { - OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, line_first, line_last); - TBINTG(NMU, rhox, opacity_tot, source, TABLE + IWL * NMU); - if (long_continuum) - { - TBINTG(NMU, rhox, opacity_cont, source_cont, FCBLUE + IWL * NMU); - } - } - OPMTRX(WLAST, opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); - TBINTG(NMU, rhox, opacity_cont, source_cont, FCRED); - return 0; - } - - /* CALCULATE CONTINUUM FLUX FOR BOTH ENDS OF THE INTERVAL - FIRST WE CALCULATE FLUX AT THE BLUE END OF SPECTRAL INTERVAL */ - - WL[0] = WFIRST; - OPMTRX(WFIRST, opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); - - TBINTG(NMU, rhox, opacity_tot, source, TABLE); - TBINTG(NMU, rhox, opacity_cont, source_cont, FCBLUE); - FNORM = FCBLUE[0]; - - /* Add one point at each line center and one in between */ - - IWL = 0; - for (line = 0; line < NLINES; line++) - { - WW = WLCENT[line]; - DWL_MIN = WW * DVEL_MIN / CLIGHTcm; - if (WW > WFIRST && WW < WLAST && WW - WL[IWL] > DWL_MIN && !MARK[line]) - { - IWL++; - if (IWL > NWSIZE - 1) - return 1; - // Add one point between the previous point and the next line center - WL[IWL] = (WW + WL[IWL - 1]) * 0.5; // Half-way between the next line center and the previous wavelength point - OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); - if (Wlim_right[line] > WL[IWL] && WLCENT[line] <= WL[IWL] && - ALMAX[line] < EPS1) - Wlim_right[line] = WL[IWL]; - if (Wlim_left[line] < WL[IWL] && WLCENT[line] > WL[IWL] && - ALMAX[line] < EPS1) - Wlim_left[line] = WL[IWL]; - TBINTG(NMU, rhox, opacity_tot, source, TABLE + IWL * NMU); - if (long_continuum) - { - TBINTG(NMU, rhox, opacity_cont, source_cont, FCBLUE + IWL * NMU); - FNORM = FCBLUE[IWL * NMU]; - } - - // Add one point at the line center and test if line is at all important - IWL++; - if (IWL > NWSIZE - 1) - return 1; - WL[IWL] = WW; // Smack in the next line center - OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); - if (Wlim_right[line] > WL[IWL] && WLCENT[line] <= WL[IWL] && - ALMAX[line] < EPS1) - Wlim_right[line] = WL[IWL]; - if (Wlim_left[line] < WL[IWL] && WLCENT[line] > WL[IWL] && - ALMAX[line] < EPS1) - Wlim_left[line] = WL[IWL]; - TBINTG(NMU, rhox, opacity_tot, source, TABLE + IWL * NMU); - if (long_continuum) - { - debug_print = 0; - TBINTG(NMU, rhox, opacity_cont, source_cont, FCBLUE + IWL * NMU); - debug_print = 0; - FNORM = FCBLUE[IWL * NMU]; - } - - if (1. - TABLE[IWL * NMU] / FNORM < EPS2) - MARK[line] = 2; - } - } - - /* ... and finally add one more point at the red end of the spectral interval */ - - DWL_MIN = WLAST * DVEL_MIN / CLIGHTcm; - if (WLAST - WL[IWL] > DWL_MIN) - IWL++; - if (IWL > NWSIZE - 1) - return 1; - WL[IWL] = WLAST; - OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); - TBINTG(NMU, rhox, opacity_tot, source, TABLE + IWL * NMU); - debug_print = 1; - TBINTG(NMU, rhox, opacity_cont, source_cont, FCRED); - debug_print = 0; - if (long_continuum) - { - for (IMU = 0; IMU < NMU; IMU++) - FCBLUE[IWL * NMU + IMU] = FCRED[IMU]; - } - else - { - FNORM = (FCBLUE[0] + FCRED[0]) * 0.5; - } - NWL = IWL + 1; - - /* Now we go on refining the wavelength grid based on comparing the actual value - disk center intensity with linear interpolation between adjacent points */ - - IWL = 1; - line_first = 0; - line_last = NLINES - 1; - while (IWL < NWL) - { - if (NWL >= NWSIZE - 1) - return 1; - for (i = NWL; i > IWL; i--) - { - WL[i] = WL[i - 1]; - for (IMU = 0; IMU < NMU; IMU++) - TABLE[i * NMU + IMU] = TABLE[(i - 1) * NMU + IMU]; - if (long_continuum) - { - for (IMU = 0; IMU < NMU; IMU++) - FCBLUE[i * NMU + IMU] = FCBLUE[(i - 1) * NMU + IMU]; - } - } - WL[IWL] = (WL[IWL] + WL[IWL - 1]) * 0.5; - NWL++; - - /* Get the value of the middle point */ - - OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, - line_first, line_last); - - TBINTG(NMU, rhox, opacity_tot, source, TABLE + IWL * NMU); - if (long_continuum) - { - TBINTG(NMU, rhox, opacity_cont, source_cont, FCBLUE + IWL * NMU); - FNORM = FCBLUE[IWL * NMU]; - } - - FCL = fabs(TABLE[IWL * NMU] - 0.5 * (TABLE[(IWL - 1) * NMU] + TABLE[(IWL + 1) * NMU])) + - 0.005 * fabs(TABLE[(IWL - 1) * NMU] - TABLE[(IWL + 1) * NMU]); - FCL /= FNORM; - - DWL_MIN = WL[IWL] * DVEL_MIN / CLIGHTcm; - if (FCL < EPS2 || WL[IWL] - WL[IWL - 1] <= DWL_MIN) /* Check if linear approx. is OK */ - { - /* Now we will move right of the WL(IWL) and will never comeback, mark - permanently all weak lines left of this wavelength. Unmark all - temporary marked lines. Here is a new version that I hope is fiinally robust */ - - for (line = NLINES - 1; line >= line_last; line--) - { - if (Wlim_left[line] < WL[IWL + 2]) - { - line_last = line; - break; - } - } - for (line = line_first; line <= line_last; line++) - { - if (Wlim_right[line] > WL[IWL]) - { - line_first = line; - break; - } - } - - IWL += 2; /* Advance to the next point */ - } - else - { - /* At this point we are about to add more points to the left, so we can - ignore all weak lines to the right of this wavelength. */ - - for (line = 0; line <= line_first; line++) - { - if (Wlim_right[line] > WL[IWL - 1]) - { - line_first = line; - break; - } - } - for (line = line_last; line >= line_first; line--) - { - if (Wlim_left[line] < WL[IWL]) - { - line_last = line; - break; - } - } - } - } - return 0; -} - -#undef EPS3 -#undef DVEL_MIN - -#define FLUX_SCALE 1.0686475e5 - -double FCINTG(double MU, double WAVE, double *COPWL) -{ - /* - Quadratic DELO with Bezier spline RT solver - AUTHOR: N.Piskunov - LAST UPDATE: May 4, 2009 - */ - double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; - double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; - double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; - double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; - double CONWL5, HNUK; - int IM; - - /* Useful things for the Planck function */ - - CONWL5 = exp(50.7649141 - 5. * log(WAVE)); - HNUK = 1.43868e8 / WAVE; - - SRC_B = CONWL5 / (exp(HNUK / T[NRHOX - 1]) - 1.); // Source function - SRC_C = CONWL5 / (exp(HNUK / T[NRHOX - 2]) - 1.); - OPC_B = (MOTYPE == 0) ? COPWL[NRHOX - 1] / COPSTD[NRHOX - 1] : COPWL[NRHOX - 1]; // Opacities - OPC_C = (MOTYPE == 0) ? COPWL[NRHOX - 2] / COPSTD[NRHOX - 2] : COPWL[NRHOX - 2]; - - DBNU = 2.0 * (SRC_B - SRC_C) / ((RHOX[NRHOX - 1] - RHOX[NRHOX - 2]) * (OPC_B + OPC_C)) * MU; - INTENSITY = 0.5 * (SRC_B + SRC_C) + DBNU; // Intensity at the bottom - - SPRIME_SAVE = 0.0; // Initialize S' - - for (IM = NRHOX - 2; IM > 0; IM--) // Work your way from the deepest - { // layer to the surface - SRC_A = SRC_B; // Shift source functions and opacities - OPC_A = OPC_B; - SRC_B = SRC_C; - OPC_B = OPC_C; - SRC_C = CONWL5 / (exp(HNUK / T[IM - 1]) - 1.); // Downwind point - OPC_C = (MOTYPE == 0) ? COPWL[IM - 1] / COPSTD[IM - 1] : COPWL[IM - 1]; - /* - !::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: - ! New version based on monotoneous quadratic Bezier splines - ! - ! If we define for points A and B along a ray: - ! u = (tau - tau_a)/(tau_b - tau_a) - ! then any function can be fit with a Bezier spline as - ! f(u) = f(tau_a) * (1 - u)^2 + f(tau_b) * u^2 + 2*C*u*(1-u) - ! where C is the local control parameter. - ! - ! We solve RT using short characteristics method in order to get the intensity - ! propagating through point IM in the direction IM+1->IM->IM+1: - ! I_b = eps * I_a + b - ! where: b = alpha * S_a + beta * S_b + gamma * Cont_ab - ! eps = exp(-delta) - ! delta = tau_b - tau_a - ! delta' = tau_c - tau_b - ! alpha = (1 - 2/delta) + 2/delta^2 * (1- eps) - ! beta = 2/delta^2 * (1 - eps) - eps * (1 + 2/delta) - ! gamma = 2/delta * (1 + eps) - 4/delta^2 * (1 - eps) - ! S_a - source function in the upwind point A - ! S_b - source function in the central point B - ! Cont_ab - local control parameter - ! - ! Control parameter for interval [x_a, x_b] can be computed in two ways - ! C' = f(x_a) + delta/2*S'_a - ! and - ! C" = f(x_b) - delta/2*S'_b - ! - ! We take the mean for all intermediate steps: Cont_ab = (C' + C") / 2 - ! For the first step: Cont_ab = C" - ! For the last step: Cont_ab = C' - ! - ! If D(b-1/2)*D(b+1/2) > 0 then - ! S'_b = D(b-1/2)*D(b+1/2) / (lambda*D(b+1/2) + (1-lambda)*D(b-1/2)) - ! Else - ! S'_b = 0 - ! - ! D(b-1/2) = (S_b - S_a) / delta - ! D(b+1/2) = (S_c - S_b) / delta' - ! lambda = [1 + delta'/(delta + delta')]/3 - ! - ! A few additional notations: - ! U_0 = 1 - eps - ! U_1 = 2/delta - ! U_2 = 2/delta^2 = U_1/delta - ! U_3 = U_0 * U_1 - ! U_4 = U_3 / delta - ! alpha = (1 - U_1) + U_4 = (delta^2 - 2*delta + 2 - 2*eps)/delta^2 - ! beta = U_4 - eps * (1 + U_1) = [2 - (2 + 2*delta + delta^2)*eps]/delta^2 - ! gamma = U_1 * (1 + eps) - 2 * U_4 = [2*delta - 4 + (2*delta + 4)*eps]/delta^2 - ! - ! Special care must be take when delta is small. - ! In this case (using x instead of delta to make formulas shorter) - ! - ! eps = exp(-x) = 1 - x + x^2/2 - x^3/6 + x^4/24 - x^5/120 - ! U_1 = 2/x - ! 1 - eps = 1 - exp(-x) = x - x^2/2 + x^3/6 - x^4/24 + x^5/120 - ! U_4 = (1 - eps)*2/x^2 = 2/x - 1 - x/3 - x^2/12 + x^3/60 - ! and - ! alpha = 1 -U_1 + U_4 = x/3 - x^2/12 + x^3/60 - ! beta = U_4 - eps*(1 + U_1) = x/3 - x^2/4 + x^3/10 - ! gamma = U_1 * (1 + eps) - 2 * U_4 = x/3 -x^2/6 + x^3/20 - ! - ! Note that we kept the 3rd order in x throughout the whole expansion. - ! - ! In order to compute delta and delta' we approximate the opacity between - ! points [A,B] and [B,C] with Bezier spline as explained above and integrate - ! the optical path analytically. Note that the control parameters are different - ! for [A,B] and [B,C]: - ! delta = L_ab/3*(k_a + k_b + C_ab) - ! delta' = L_bc/3*(k_b + k_c + C_bc) - ! - ! C_ab = k_b - d_ab/2*S'_b - ! C_bc = k_b + d_bc/2*S'_b - ! - ! Now to the the actual computing. delta and delta' first (assuming equispaced - ! geometrical grid lambda is 1/2): - */ - STEP_AB = (RHOX[IM + 1] - RHOX[IM]) / MU; - STEP_BC = (RHOX[IM] - RHOX[IM - 1]) / MU; - DER = (OPC_B - OPC_A) / STEP_AB; - DER1 = (OPC_C - OPC_B) / STEP_BC; - LAMBDA = (1.0 + STEP_BC / (STEP_AB + STEP_BC)) / 3.0; - SPRIME_A = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; - CNTR_AB = OPC_B - STEP_AB / 2.0 * SPRIME_A; - CNTR_BC = OPC_B + STEP_BC / 2.0 * SPRIME_A; - DELTA = STEP_AB / 3.0 * (OPC_A + OPC_B + CNTR_AB); - DELTA1 = STEP_BC / 3.0 * (OPC_B + OPC_C + CNTR_BC); - /* - Next we switch to optical depth and compute the contribution - from the source function: - */ - EPS = (DELTA < 100.0) ? exp(-DELTA) : 0.0; // Avoiding underflow - /* - Calculate parabolic coefficients for the source function - Special provision is taken for the case of a very small - DELTA resulting in precision loss when evaluating EPS and differences. - Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. - */ - if (DELTA < 1.e-3) // Use analytical expansion for small DELTA - { - ALPHA = DELTA / 3.0 - DELTA * DELTA / 12.0 + DELTA * DELTA * DELTA / 60.0; - BETA = DELTA / 3.0 - DELTA * DELTA / 4.0 + DELTA * DELTA * DELTA / 10.0; - GAMMA = DELTA / 3.0 - DELTA * DELTA / 6.0 + DELTA * DELTA * DELTA / 20.0; - } - else // or accurate calculations otherwise - { - ALPHA = (DELTA * DELTA - 2.0 * DELTA + 2.0 - 2.0 * EPS) / (DELTA * DELTA); - BETA = (2.0 - (2.0 + 2.0 * DELTA + DELTA * DELTA) * EPS) / (DELTA * DELTA); - GAMMA = (2.0 * DELTA - 4.0 + (2.0 * DELTA + 4.0) * EPS) / (DELTA * DELTA); - } - /* - The last thing is the control parameter in optical path: - */ - DER = (SRC_B - SRC_A) / DELTA; - DER1 = (SRC_C - SRC_B) / DELTA1; - LAMBDA = (1.0 + DELTA1 / (DELTA + DELTA1)) / 3.0; - SPRIME_A = SPRIME_SAVE; - SPRIME_B = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; - SPRIME_SAVE = SPRIME_B; - if (IM == NRHOX - 2) - { - CNTR_AB = SRC_B - DELTA / 2.0 * SPRIME_B; - } - else - { - CNTR_AB = (SRC_A + DELTA * 0.5 * SPRIME_A + SRC_B - DELTA * 0.5 * SPRIME_B) * 0.5; - } - /* - Finally, we are ready to compute the intensity in point B - */ - B = ALPHA * SRC_B + BETA * SRC_A + GAMMA * CNTR_AB; - INTENSITY = EPS * INTENSITY + B; - } - - /* Continuum intensity at the surface */ - - return INTENSITY * FLUX_SCALE; -} - -void TBINTG_sph(int NRHOX, double RHOX[], double opacity[], double source[], - double *RESULT, int grazing) -{ - /* - RT solver - AUTHOR: N.Piskunov - UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines - Sep 26, 2010 Simplified the structure by moving the opacity and the - source function calculations to RKINTS which is the - caller of TBINTG. This version is for spherical models - */ - double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; - double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; - double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; - double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; - int IM, IMU; - - /* Useful things for the Planck function */ - - SRC_B = source[NRHOX - 1]; // Source function - SRC_C = source[NRHOX - 2]; - OPC_B = opacity[NRHOX - 1]; // Opacities - OPC_C = opacity[NRHOX - 2]; - DBNU = 2.0 * (SRC_B - SRC_C) / ((RHOX[NRHOX - 1] - RHOX[NRHOX - 2]) * (OPC_B + OPC_C)); - INTENSITY = (grazing) ? 0. : 0.5 * (SRC_B + SRC_C) + DBNU; // Line intensity at the boundary - - SPRIME_SAVE = 0.0; // Initialize S' - - for (IM = NRHOX - 2; IM > 0; IM--) // Work your way from the deepest - { // layer to the surface - SRC_A = SRC_B; // Shift source functions and opacities - OPC_A = OPC_B; - SRC_B = SRC_C; - OPC_B = OPC_C; - SRC_C = source[IM - 1]; // Downwind point - OPC_C = opacity[IM - 1]; - /* - Steps in monochromatic optical depth - */ - STEP_AB = (RHOX[IM + 1] - RHOX[IM]); - STEP_BC = (RHOX[IM] - RHOX[IM - 1]); - DER = (OPC_B - OPC_A) / STEP_AB; - DER1 = (OPC_C - OPC_B) / STEP_BC; - LAMBDA = (1.0 + STEP_BC / (STEP_AB + STEP_BC)) / 3.0; - SPRIME_A = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; - CNTR_AB = OPC_B - STEP_AB / 2.0 * SPRIME_A; - CNTR_BC = OPC_B + STEP_BC / 2.0 * SPRIME_A; - DELTA = STEP_AB / 3.0 * (OPC_A + OPC_B + CNTR_AB); - DELTA1 = STEP_BC / 3.0 * (OPC_B + OPC_C + CNTR_BC); - /* - Next we switch to optical depth and compute the contribution - from the source function: - */ - EPS = (DELTA < 100.0) ? exp(-DELTA) : 0.0; // Avoiding underflow - /* - Calculate parabolic coefficients for the source function - Special provision is taken for the case of a very small - DELTA resulting in precision loss when evaluating EPS and differences. - Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. - */ - if (DELTA < 1.e-3) // Use analytical expansion for small DELTA - { - ALPHA = DELTA / 3.0 - DELTA * DELTA / 12.0 + DELTA * DELTA * DELTA / 60.0; - BETA = DELTA / 3.0 - DELTA * DELTA / 4.0 + DELTA * DELTA * DELTA / 10.0; - GAMMA = DELTA / 3.0 - DELTA * DELTA / 6.0 + DELTA * DELTA * DELTA / 20.0; - } - else // or accurate calculations otherwise - { - ALPHA = (DELTA * DELTA - 2.0 * DELTA + 2.0 - 2.0 * EPS) / (DELTA * DELTA); - BETA = (2.0 - (2.0 + 2.0 * DELTA + DELTA * DELTA) * EPS) / (DELTA * DELTA); - GAMMA = (2.0 * DELTA - 4.0 + (2.0 * DELTA + 4.0) * EPS) / (DELTA * DELTA); - } - /* - The last thing is the control parameter in optical path: - */ - DER = (SRC_B - SRC_A) / DELTA; - DER1 = (SRC_C - SRC_B) / DELTA1; - LAMBDA = (1.0 + DELTA1 / (DELTA + DELTA1)) / 3.0; - SPRIME_A = SPRIME_SAVE; - SPRIME_B = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; - SPRIME_SAVE = SPRIME_B; - if (IM == NRHOX - 2) - { - CNTR_AB = SRC_B - DELTA / 2.0 * SPRIME_B; - } - else - { - CNTR_AB = (SRC_A + DELTA * 0.5 * SPRIME_A + SRC_B - DELTA * 0.5 * SPRIME_B) * 0.5; - } - /* - Finally, we are ready to compute the intensity in point B - */ - B = ALPHA * SRC_B + BETA * SRC_A + GAMMA * CNTR_AB; - INTENSITY = EPS * INTENSITY + B; - } - *RESULT = INTENSITY * FLUX_SCALE; -} - -void TBINTG1(double rhox[], double opacity[], double source[], double *RESULT) -{ - /* - RT solver - AUTHOR: N.Piskunov - UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines - Sep 26, 2010 Simplified the structure by moving the opacity and the - source function calculations to RKINTS which is the - caller of TBINTG - */ - double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; - double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; - double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; - double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; - int IM; - - /* Useful things for the Planck function */ - - SRC_B = source[NRHOX - 1]; // Source function - SRC_C = source[NRHOX - 2]; - OPC_B = opacity[NRHOX - 1]; // Opacities - OPC_C = opacity[NRHOX - 2]; - DBNU = 2.0 * (SRC_B - SRC_C) / ((rhox[NRHOX - 1] - rhox[NRHOX - 2]) * (OPC_B + OPC_C)); - INTENSITY = 0.5 * (SRC_B + SRC_C) + DBNU; // Line intensity at the bottom - - SPRIME_SAVE = 0.0; // Initialize S' - - for (IM = NRHOX - 2; IM > 0; IM--) // Work your way from the deepest - { // layer to the surface - SRC_A = SRC_B; // Shift source functions and opacities - OPC_A = OPC_B; - SRC_B = SRC_C; - OPC_B = OPC_C; - SRC_C = source[IM - 1]; // Downwind point - OPC_C = opacity[IM - 1]; - /* - Steps in monochromatic optical depth - */ - STEP_AB = (rhox[IM + 1] - rhox[IM]); - STEP_BC = (rhox[IM] - rhox[IM - 1]); - DER = (OPC_B - OPC_A) / STEP_AB; - DER1 = (OPC_C - OPC_B) / STEP_BC; - LAMBDA = (1.0 + STEP_BC / (STEP_AB + STEP_BC)) / 3.0; - SPRIME_A = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; - CNTR_AB = OPC_B - STEP_AB / 2.0 * SPRIME_A; - CNTR_BC = OPC_B + STEP_BC / 2.0 * SPRIME_A; - DELTA = STEP_AB / 3.0 * (OPC_A + OPC_B + CNTR_AB); - DELTA1 = STEP_BC / 3.0 * (OPC_B + OPC_C + CNTR_BC); - /* - Next we switch to optical depth and compute the contribution - from the source function: - */ - EPS = (DELTA < 100.0) ? exp(-DELTA) : 0.0; // Avoiding underflow - /* - Calculate parabolic coefficients for the source function - Special provision is taken for the case of a very small - DELTA resulting in precision loss when evaluating EPS and differences. - Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. - */ - if (DELTA < 1.e-3) // Use analytical expansion for small DELTA - { - ALPHA = DELTA / 3.0 - DELTA * DELTA / 12.0 + DELTA * DELTA * DELTA / 60.0; - BETA = DELTA / 3.0 - DELTA * DELTA / 4.0 + DELTA * DELTA * DELTA / 10.0; - GAMMA = DELTA / 3.0 - DELTA * DELTA / 6.0 + DELTA * DELTA * DELTA / 20.0; - } - else // or accurate calculations otherwise - { - ALPHA = (DELTA * DELTA - 2.0 * DELTA + 2.0 - 2.0 * EPS) / (DELTA * DELTA); - BETA = (2.0 - (2.0 + 2.0 * DELTA + DELTA * DELTA) * EPS) / (DELTA * DELTA); - GAMMA = (2.0 * DELTA - 4.0 + (2.0 * DELTA + 4.0) * EPS) / (DELTA * DELTA); - } - /* - The last thing is the control parameter in optical path: - */ - DER = (SRC_B - SRC_A) / DELTA; - DER1 = (SRC_C - SRC_B) / DELTA1; - LAMBDA = (1.0 + DELTA1 / (DELTA + DELTA1)) / 3.0; - SPRIME_A = SPRIME_SAVE; - SPRIME_B = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; - SPRIME_SAVE = SPRIME_B; - if (IM == NRHOX - 2) - { - CNTR_AB = SRC_B - DELTA / 2.0 * SPRIME_B; - } - else - { - CNTR_AB = (SRC_A + DELTA * 0.5 * SPRIME_A + SRC_B - DELTA * 0.5 * SPRIME_B) * 0.5; - } - /* - Finally, we are ready to compute the intensity in point B - */ - B = ALPHA * SRC_B + BETA * SRC_A + GAMMA * CNTR_AB; - INTENSITY = EPS * INTENSITY + B; - } - *RESULT = INTENSITY * FLUX_SCALE; -} - -void TBINTG(int Nmu, double rhox[], double opacity[], double source[], - double RESULT[]) -{ - /* - RT solver for plane parallel geometry - AUTHOR: N.Piskunov - UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines - Sep 26, 2010 Simplified the structure by moving the opacity and the - source function calculations to RKINTS which is the - caller of TBINTG - Feb 14, 2011 Move the mu loop inside TBINTG to speed up things - */ - double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C; - double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; - double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; - double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, DBNU; - double SPRIME_SAVE[MUSIZE], INTENSITY[MUSIZE]; - int IM, imu; - - /* Useful things for the Planck function */ - - SRC_B = source[NRHOX - 1]; // Source function - SRC_C = source[NRHOX - 2]; - OPC_B = opacity[NRHOX - 1]; // Opacities - OPC_C = opacity[NRHOX - 2]; - for (imu = 0; imu < Nmu; imu++) - { - DBNU = 2.0 * (SRC_B - SRC_C) / ((rhox[imu * NRHOX + NRHOX - 1] - rhox[imu * NRHOX + NRHOX - 2]) * (OPC_B + OPC_C)); - INTENSITY[imu] = 0.5 * (SRC_B + SRC_C) + DBNU; // Line intensity at the bottom - SPRIME_SAVE[imu] = 0.0; // Initialize S' - } - - for (IM = NRHOX - 2; IM > 0; IM--) // Work your way from the deepest - { // layer to the surface - SRC_A = SRC_B; // Shift source functions and opacities - OPC_A = OPC_B; - SRC_B = SRC_C; - OPC_B = OPC_C; - SRC_C = source[IM - 1]; // Downwind point - OPC_C = opacity[IM - 1]; - /* - Steps in monochromatic optical depth - */ - for (imu = 0; imu < Nmu; imu++) - { - STEP_AB = (rhox[imu * NRHOX + IM + 1] - rhox[imu * NRHOX + IM]); - STEP_BC = (rhox[imu * NRHOX + IM] - rhox[imu * NRHOX + IM - 1]); - DER = (OPC_B - OPC_A) / STEP_AB; - DER1 = (OPC_C - OPC_B) / STEP_BC; - LAMBDA = (1.0 + STEP_BC / (STEP_AB + STEP_BC)) / 3.0; - SPRIME_A = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; - CNTR_AB = OPC_B - STEP_AB / 2.0 * SPRIME_A; - CNTR_BC = OPC_B + STEP_BC / 2.0 * SPRIME_A; - DELTA = STEP_AB / 3.0 * (OPC_A + OPC_B + CNTR_AB); - DELTA1 = STEP_BC / 3.0 * (OPC_B + OPC_C + CNTR_BC); - /* - Next we switch to optical depth and compute the contribution - from the source function: - */ - EPS = (DELTA < 100.0) ? exp(-DELTA) : 0.0; // Avoiding underflow - /* - Calculate parabolic coefficients for the source function - Special provision is taken for the case of a very small - DELTA resulting in precision loss when evaluating EPS and differences. - Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. - */ - if (DELTA < 1.e-3) // Use analytical expansion for small DELTA - { - ALPHA = DELTA / 3.0 - DELTA * DELTA / 12.0 + DELTA * DELTA * DELTA / 60.0; - BETA = DELTA / 3.0 - DELTA * DELTA / 4.0 + DELTA * DELTA * DELTA / 10.0; - GAMMA = DELTA / 3.0 - DELTA * DELTA / 6.0 + DELTA * DELTA * DELTA / 20.0; - } - else // or accurate calculations otherwise - { - ALPHA = (DELTA * DELTA - 2.0 * DELTA + 2.0 - 2.0 * EPS) / (DELTA * DELTA); - BETA = (2.0 - (2.0 + 2.0 * DELTA + DELTA * DELTA) * EPS) / (DELTA * DELTA); - GAMMA = (2.0 * DELTA - 4.0 + (2.0 * DELTA + 4.0) * EPS) / (DELTA * DELTA); - } - /* - The last thing is the control parameter in optical path: - */ - DER = (SRC_B - SRC_A) / DELTA; - DER1 = (SRC_C - SRC_B) / DELTA1; - LAMBDA = (1.0 + DELTA1 / (DELTA + DELTA1)) / 3.0; - SPRIME_A = SPRIME_SAVE[imu]; - SPRIME_B = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; - SPRIME_SAVE[imu] = SPRIME_B; - if (IM == NRHOX - 2) - { - CNTR_AB = SRC_B - DELTA / 2.0 * SPRIME_B; - } - else - { - CNTR_AB = (SRC_A + DELTA * 0.5 * SPRIME_A + SRC_B - DELTA * 0.5 * SPRIME_B) * 0.5; - } - /* - Finally, we are ready to compute the intensity in point B - */ - B = ALPHA * SRC_B + BETA * SRC_A + GAMMA * CNTR_AB; - INTENSITY[imu] = EPS * INTENSITY[imu] + B; - } - } - for (imu = 0; imu < Nmu; imu++) - RESULT[imu] = INTENSITY[imu] * FLUX_SCALE; -} - -void CENTERINTG(double *MUs, int NMU, int LINE, double *contop, double *RESULT) -{ - /* - Quadratic DELO with Bezier spline RT solver - AUTHOR: N.Piskunov - LAST UPDATE: May 4, 2009 - */ - double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; - double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; - double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; - double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; - double CONWL5, HNUK, MU, XK[MOSIZE]; - int IM, IMU; - - /* Useful things for the Planck function */ - - CONWL5 = exp(50.7649141 - 5. * log(WLCENT[LINE])); - HNUK = 1.43868e8 / WLCENT[LINE]; - - OPMTRX1(LINE, XK); - - if (MOTYPE) - for (IM = 0; IM < NRHOX; IM++) - XK[IM] = XK[IM] + contop[IM]; - else - for (IM = 0; IM < NRHOX; IM++) - XK[IM] = XK[IM] + contop[IM] / COPSTD[IM]; - - for (IMU = 0; IMU < NMU; IMU++) - { - MU = MUs[IMU]; - SRC_B = CONWL5 / (exp(HNUK / T[NRHOX - 1]) - 1.); // Source function - SRC_C = CONWL5 / (exp(HNUK / T[NRHOX - 2]) - 1.); - OPC_B = XK[NRHOX - 1]; // Opacities - OPC_C = XK[NRHOX - 2]; - DBNU = 2.0 * (SRC_B - SRC_C) / ((RHOX[NRHOX - 1] - RHOX[NRHOX - 2]) * (OPC_B + OPC_C)) * MU; - INTENSITY = 0.5 * (SRC_B + SRC_C) + DBNU; // Intensity at the bottom - - SPRIME_SAVE = 0.0; // Initialize S' - - for (IM = NRHOX - 2; IM > 0; IM--) // Work your way from the deepest - { // layer to the surface - SRC_A = SRC_B; // Shift source functions and opacities - OPC_A = OPC_B; - SRC_B = SRC_C; - OPC_B = OPC_C; - SRC_C = CONWL5 / (exp(HNUK / T[IM - 1]) - 1.); // Downwind point - OPC_C = XK[IM - 1]; - /* - Steps in monochromatic optical depth - */ - STEP_AB = (RHOX[IM + 1] - RHOX[IM]) / MU; - STEP_BC = (RHOX[IM] - RHOX[IM - 1]) / MU; - DER = (OPC_B - OPC_A) / STEP_AB; - DER1 = (OPC_C - OPC_B) / STEP_BC; - LAMBDA = (1.0 + STEP_BC / (STEP_AB + STEP_BC)) / 3.0; - SPRIME_A = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; - CNTR_AB = OPC_B - STEP_AB / 2.0 * SPRIME_A; - CNTR_BC = OPC_B + STEP_BC / 2.0 * SPRIME_A; - DELTA = STEP_AB / 3.0 * (OPC_A + OPC_B + CNTR_AB); - DELTA1 = STEP_BC / 3.0 * (OPC_B + OPC_C + CNTR_BC); - /* - Next we switch to optical depth and compute the contribution - from the source function: - */ - EPS = (DELTA < 100.0) ? exp(-DELTA) : 0.0; // Avoiding underflow - /* - Calculate parabolic coefficients for the source function - Special provision is taken for the case of a very small - DELTA resulting in precision loss when evaluating EPS and differences. - Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. - */ - if (DELTA < 1.e-3) // Use analytical expansion for small DELTA - { - ALPHA = DELTA / 3.0 - DELTA * DELTA / 12.0 + DELTA * DELTA * DELTA / 60.0; - BETA = DELTA / 3.0 - DELTA * DELTA / 4.0 + DELTA * DELTA * DELTA / 10.0; - GAMMA = DELTA / 3.0 - DELTA * DELTA / 6.0 + DELTA * DELTA * DELTA / 20.0; - } - else // or accurate calculations otherwise - { - ALPHA = (DELTA * DELTA - 2.0 * DELTA + 2.0 - 2.0 * EPS) / (DELTA * DELTA); - BETA = (2.0 - (2.0 + 2.0 * DELTA + DELTA * DELTA) * EPS) / (DELTA * DELTA); - GAMMA = (2.0 * DELTA - 4.0 + (2.0 * DELTA + 4.0) * EPS) / (DELTA * DELTA); - } - /* - The last thing is the control parameter in optical path: - */ - DER = (SRC_B - SRC_A) / DELTA; - DER1 = (SRC_C - SRC_B) / DELTA1; - LAMBDA = (1.0 + DELTA1 / (DELTA + DELTA1)) / 3.0; - SPRIME_A = SPRIME_SAVE; - SPRIME_B = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; - SPRIME_SAVE = SPRIME_B; - if (IM == NRHOX - 2) - { - CNTR_AB = SRC_B - DELTA / 2.0 * SPRIME_B; - } - else - { - CNTR_AB = (SRC_A + DELTA * 0.5 * SPRIME_A + SRC_B - DELTA * 0.5 * SPRIME_B) * 0.5; - } - /* - Finally, we are ready to compute the intensity in point B - */ - B = ALPHA * SRC_B + BETA * SRC_A + GAMMA * CNTR_AB; - INTENSITY = EPS * INTENSITY + B; - } - RESULT[IMU] = INTENSITY * FLUX_SCALE; - } -} - -#undef FLUX_SCALE - -extern "C" char const *SME_DLL GetLineOpacity(int n, void *arg[]) /* Returns specific line opacity */ -{ - int MOTYPE_orig; - short i, j, nrhox; - double *a1, *a2, *a3, *a4, *a5, WAVE, *XK, *XC, *SRC, *SRC_CONT; - - if (n < 3) - { - strcpy(result, "Not enough arguments"); - return result; - } - WAVE = *(double *)arg[0]; /* Wavelength */ - i = *(short *)arg[1]; /* Length of IDL opacity array */ - nrhox = min(NRHOX, i); - a1 = (double *)arg[2]; /* Line opacity */ - a2 = (double *)arg[3]; /* Continuum opacity including scatter */ - a3 = (double *)arg[4]; /* Scatter */ - a4 = (double *)arg[5]; /* Total source function */ - a5 = (double *)arg[6]; /* Continuum source function */ - MOTYPE_orig = MOTYPE; /* Save MOTYPE */ - MOTYPE = -1; /* Set MOTYPE to return only line opacity */ - - /* Allocate temporary arrays */ - - CALLOC(XK, NRHOX, double); - CALLOC(XC, NRHOX, double); - CALLOC(SRC, NRHOX, double); - CALLOC(SRC_CONT, NRHOX, double); - - AutoIonization(); - OPMTRX(WAVE, XK, XC, SRC, SRC_CONT, 0, NLINES - 1); - - for (i = 0; i < nrhox; i++) - { - a1[i] = XK[i]; - a2[i] = XC[i]; - a3[i] = SIGH[i] + SIGEL[i] + SIGH2[i] + SIGHE[i]; - a4[i] = SRC[i]; - a5[i] = SRC_CONT[i]; - } - - FREE(XK); - FREE(XC); - FREE(SRC); - FREE(SRC_CONT); - - MOTYPE = MOTYPE_orig; - return &OK_response; -} - -#define Z 4.9946686e-21 -#define C4PI CLIGHT * 4. * PI -#define PI4 4. * PI -#define K 1.380658e-23 -#define M0 1.660540e-27 -#define A0 5.29177249e-11 - -void LINEOPAC(int LINE) -{ - /* - This function computes central line opacity without the - profile and the line width. The exception is the Hydrogen - lines that are treated inside OPMTRX. Line opacity is per gram - of matter in cm^2/g. - - Author: N.Piskunov - - pi*e^2 - Line opacity is: ------ * gf * N_absorb * STIM - m*c - - The Hydrogen line profiles are computed externally by Kurucz - approximation (HLINOP) or by interpolation in Stehle's tables (HTABLE) - and are area normalized! - - Therefore the normalization factor Z=PI*e^2/(m*c) with speed - of light in cm/s. The net result is that Z is in cm^2/s !!! - - Other constants: K - Boltzmann's constant J/K, - M0 - unit atomic mass kg (Carbon 12 scale), - A0 - Bohr radius m - - Author: N.Piskunov - - C++ Version: October 26, 1994 - UPDATES: May 26, 1999 - Consistent interface to HLINOP (same as in SYNTH) - Jan 20, 2010 - Temperature dependent van der Waals if ALPHA and SIGMA are - available and reduced mass of perturbers by Paul Barklem - Aug 26, 2010 - Added calculations of continuum opacity and the source - function - */ - - double HNUXXX, DDWL, WAVE; - double OPCONB, OPCONR, OPCON, DNDOPL, DLDOPL, A, UAV, V4, W4, VOIGT, - XXRHO, XNELEC, XNATOM, XTK, XSTIM, VH, H1FRC, HE1FRC, H2molFRC, - GVWPRT, TEMP3, TEMP6, ALINE, WLC, FR, EFRACT, SHFT, TEMPER, - DOPL, GQST, GVW, CW, GAMTOT, Vmicro, VTURB2, ALINE1, - SIGMA, ALPHA, GX, X, GAMMAF, VBAR, CONWL5, HNUK; - double opac[MOSIZE]; - short ion, ITAU; - int i_cont; - - WAVE = WLCENT[LINE]; - CONTOP(WAVE, opac); - ALMAX[LINE] = 0.; - for (ITAU = 0; ITAU < NRHOX; ITAU++) - { - TEMPER = T[ITAU]; - HNUXXX = CLIGHT * 6.6256e-27 / WAVE; - XXRHO = RHO[ITAU]; /* Density */ - XNELEC = XNE[ITAU]; /* Electron number density */ - XNATOM = XNA[ITAU]; /* Atom number density */ - Vmicro = VTURB[ITAU]; - OPCON = opac[ITAU]; - - /* Fractions of H I and He I */ - - H1FRC = H1FRACT[ITAU]; - HE1FRC = HE1FRACT[ITAU]; - H2molFRC = H2molFRACT[ITAU]; - - /* Some other useful things */ - - XTK = TEMPER * 1.38054e-16; - XSTIM = 1. - exp(-HNUXXX / XTK); - TEMP6 = pow(TEMPER / 10000., 1. / 6.) * XNELEC; - TEMP3 = pow(TEMPER / 10000., 0.3) * (H1FRC + 0.413 * HE1FRC + - (flagH2broad ? 0.876 * H2molFRC : 0.)); - - /* VTURB is in km/s, 1.E13 converts C to km/s, so VTURB2 is dimensionless */ - VTURB2 = 1.e26 / CLIGHT / CLIGHT * Vmicro * Vmicro; - - /* Loop through spectral lines */ - - if (AUTOION[LINE] && (GAMVW[LINE] <= 0.0 || GAMQST[LINE] <= 0.0)) - { - AVOIGT[ITAU][LINE] = 1.; - VVOIGT[ITAU][LINE] = 1.; - LINEOP[ITAU][LINE] = 0.; - MARK[LINE] = 2; - } - else - { - WLC = WLCENT[LINE]; - ion = ION[LINE]; /* ion==1 for neutrals */ - - /* The fraction number of absorbing atoms */ - - FR = FRACT[ITAU][SPINDEX[LINE]]; - EFRACT = FR * exp(-EXCIT[LINE] / (8.6171e-5 * TEMPER)); - - /* Wavelength independent things for a given line */ - - YABUND[LINE] = Z * GF[LINE]; - XMASS[LINE] = 1.66355e24 / CLIGHT / CLIGHT / MOLWEIGHT[SPINDEX[LINE]]; - EXCUP[LINE] = EXCIT[LINE] + 1. / (WLC * 8065.544e-8); - if (!AUTOION[LINE] && (GAMVW[LINE] == 0. || GAMQST[LINE] == 0.)) - { - ENU4[LINE] = (ion * 13.598 * ion / (POTION[SPINDEX[LINE]] - EXCUP[LINE])); - ENU4[LINE] = ENU4[LINE] * ENU4[LINE]; - ENL4[LINE] = (ion * 13.598 * ion / (POTION[SPINDEX[LINE]] - EXCIT[LINE])); - ENL4[LINE] = ENL4[LINE] * ENL4[LINE]; - } - - /* Radiative damping */ - - GAMRAD[LINE] = (GAMRAD[LINE] > 0.0) ? GAMRAD[LINE] : 0.222e16 / (WLC * WLC); - - /* Identify Helium lines included in Dimitrijevic & Sahal-Brechot table; - Stark damping for those will be computed in subroutine GAMHE */ - - IDHEL[LINE] = -1; - if (!strncmp(spname + 8 * LINE, "He ", 3) && !MARK[LINE]) - { - switch ((int)floor(WLC)) - { - case 3819: - IDHEL[LINE] = 0; - break; - case 3867: - IDHEL[LINE] = 1; - break; - case 3871: - IDHEL[LINE] = 2; - break; - case 3888: - IDHEL[LINE] = 3; - break; - case 3926: - IDHEL[LINE] = 4; - break; - case 3964: - IDHEL[LINE] = 5; - break; - case 4009: - IDHEL[LINE] = 6; - break; - case 4120: - case 4121: - IDHEL[LINE] = 7; - break; - case 4143: - IDHEL[LINE] = 8; - break; - case 4168: - case 4169: - IDHEL[LINE] = 9; - break; - case 4437: - IDHEL[LINE] = 10; - break; - case 4471: - IDHEL[LINE] = 11; - break; - case 4713: - IDHEL[LINE] = 12; - break; - case 4921: - case 4922: - IDHEL[LINE] = 13; - break; - case 5015: - case 5016: - IDHEL[LINE] = 14; - break; - case 5047: - IDHEL[LINE] = 15; - break; - case 5875: - IDHEL[LINE] = 16; - break; - case 6678: - IDHEL[LINE] = 17; - break; - case 4026: - IDHEL[LINE] = 18; - break; - case 4387: - case 4388: - IDHEL[LINE] = 19; - break; - default: - break; - } - } - - /* Doppler broadening: DOPL is in fact delta_lambda/lambda - DLDOPL is delta_lambda in Angstroems - DNDOPL is delta_nu in Hz. */ - - DOPL = sqrt(TEMPER * XMASS[LINE] + VTURB2); - DLDOPL = WAVE * DOPL; - VVOIGT[ITAU][LINE] = 1. / DLDOPL; - DNDOPL = DOPL / WAVE; - - if (!strncmp(spname + 8 * LINE, "H ", 2)) // This is a hydrogen line - { - double HNORM; - - HNORM = SQRTPI * EFRACT * YABUND[LINE] * XSTIM / XXRHO; - VVOIGT[ITAU][LINE] = DOPL; - LINEOP[ITAU][LINE] = HNORM; - ALMAX[LINE] = 1.e6; - } - else // Non-hydrogen line - { - - /* Qudratic Stark effect (if the constant is available, compute according - to D.Gray, otherwise - follow C.Cowley). For Helium - Dimitrijevich - tables are used. */ - - if (IDHEL[LINE] < 0) /* If not Helium */ - { - if (GAMQST[LINE] > 0.0 || AUTOION[LINE]) - GQST = GAMQST[LINE] * TEMP6; - else - { - GQST = (ion - 1) ? 5.42e-7 * ENU4[LINE] * XNELEC / ((ion + 1) * (ion + 1)) : 2.26e-7 * ENU4[LINE] * XNELEC; - } - } - else /* Compute Stark broadenning for Helium separately */ - { - GAMHE(IDHEL[LINE], TEMPER, XNELEC, XNATOM, GQST, SHFT); - } - - /* Van der Waals damping parameter */ - if (ANSTEE[LINE]) - { - /* - This van der Waals part is written by Paul Barklem - Compute the broadening by hydrogen from cross-section data which is in m^2 - Unpack the temperature dependent van der Waals parameters: - integer part is SIGMA and decimal part is ALPHA. - */ - SIGMA = ((int)GAMVW[LINE]) * A0 * A0; - ALPHA = GAMVW[LINE] - (int)GAMVW[LINE]; - - // Compute the Gamma function of X, this function is valid over the range 1 0.0) || AUTOION[LINE]) - { // Input was log line width per unit density (rad/s cm^3) - GVW = GAMVW[LINE] * TEMP3 * VW_scale; - } - else - { // Input was zero and so we use Unsold theory - CW = 1.61e-33 * (ENU4[LINE] - ENL4[LINE]) / (ion * ion); - GAMVW[LINE] = 78654.213 * pow(CW, 0.4); - GVW = GAMVW[LINE] * TEMP3 * VW_scale; - } - - /* Total broadening and VOIGT function parameters */ - - GAMTOT = GAMRAD[LINE] + GQST + GVW; - AVOIGT[ITAU][LINE] = GAMTOT / (DNDOPL * C4PI); - A = AVOIGT[ITAU][LINE]; - - /* VOIGT function calculation: Humlicek, J. 1982, J.Q.S.R.T. 27, 437 - stripted for the case of line center (V==0) */ - - UAV = A * A; - if (A >= 15.) - W4 = A * 0.5641896 / (0.5 + UAV); - else if (A >= 5.5) - W4 = A * (1.410474 + UAV * 0.5641896) / (0.75 + UAV * (3. + UAV)); - else if (A >= -0.176) - W4 = (16.4955 + A * (20.20933 + A * (11.96482 + A * (3.778987 + A * 0.5642236)))) / - (16.4955 + A * (38.82363 + A * (39.27121 + A * (21.69274 + A * (6.699398 + A))))); - else - { - W4 = A * (36183.31 - UAV * (3321.9905 - UAV * (1540.787 - UAV * (219.0313 - UAV * (35.76683 - UAV * (1.320522 - UAV * .56419)))))); - V4 = (32066.6 - UAV * (24322.84 - UAV * (9022.228 - UAV * (2186.181 - UAV * (364.2191 - UAV * (61.57037 - UAV * (1.841439 - UAV))))))); - W4 = exp(UAV) - W4 / V4; - } - VOIGT = W4; - - /* Line absorption without the VOIGT function */ - - LINEOP[ITAU][LINE] = EFRACT * YABUND[LINE] * XSTIM / (XXRHO * DNDOPL); - if (LINEOP[ITAU][LINE] * VOIGT / OPCON > ALMAX[LINE]) - ALMAX[LINE] = LINEOP[ITAU][LINE] * VOIGT / OPCON; - } - } - } -} - -void OPMTRX(double WAVE, double *XK, double *XC, double *source_line, - double *source_cont, int LINE_START, int LINE_FINISH) -{ - /* - THIS FUNCTION CALCULATES THE OPACITY OR OPACITY RATIO (OPACWL/OPACSTD) - PER GRAMM OF STELLAR MATER (CM**2/GM) PER ANGSTROEM AT DEPTH #IM - OF THE STANDARD MODEL DEPTH SCALE. WAVELENGTH IS TAKEN EITHER FROM - WAVE (ICODE=0) OR FROM EDGES OF SPECTRAL INTERVAL (ICODE=1,2). - - Author: N.Piskunov - - pi*e^2 - Line opacity is: ------ * gf * N_absorb * STIM * f(wl-wl0) - m*c - - where the line profile f(wl) is assumed to be nomalized so that: - - \integ f(wl-wl0) d wl = 1 - - This is true for Voigt, Hydrogen and (I hope) Fano profiles. - 1 - E.g., in case of Voigt profile f(wl-wl0)= -------------------- * H(a,v) - sqrt(pi)*del_nu_Dopp - where del_Dopp = DNDOPL is in Hz, - - where H(a,v) is the Voigt function with normalization: - \integ H(a,v) d v = sqrt(pi) - - Two Hydrogen line profiles are computed externally by Kurucz - approximation (HLINOP) or by interpolation in Stehle's tables (HTABLE) - and are area normalized! - - Therefore the normalization factor Z=PI*e^2/(m*c) with speed - of light in cm/s. The net result is that Z is in cm^2/s !!! - - Other constants: K - Boltzmann's constant J/K, - M0 - unit atomic mass kg (Carbon 12 scale), - A0 - Bohr radius m - - Author: N.Piskunov - - C++ Version: October 26, 1994 - UPDATES: May 26, 1999 - Consistent interface to HLINOP (same as in SYNTH) - Jan 20, 2010 - Temperature dependent van der Waals if ALPHA and SIGMA are - available and reduced mass of perturbers by Paul Barklem - Aug 26, 2010 - Added calculations of continuum opacity and the source - function - */ - - double HNUXXX, DDWL; - double OPCONB, OPCONR, OPCON, DNDOPL, DLDOPL, A, V, - XNELEC, XNATOM, H1FRC, HE1FRC, - ALINE, WLC, GQST, SHFT, VOIGT, TEMPER, - DOPL, ALINE1, CONWL5, HNUK, EHNUKT, XNLTE, SRC_cont, SRC_line; - double opcon[MOSIZE]; - short ion, ITAU; - int i_cont; - int LINE; - - CONWL5 = exp(50.7649141 - 5. * log(WAVE)); - HNUK = 1.43868e8 / WAVE; - for (LINE = LINE_START; LINE <= LINE_FINISH; LINE++) - ALMAX[LINE] = 0.; - - CONTOP(WAVE, opcon); - for (ITAU = 0; ITAU < NRHOX; ITAU++) - { - TEMPER = T[ITAU]; - OPCON = opcon[ITAU]; - XNELEC = XNE[ITAU]; /* Electron number density */ - XNATOM = XNA[ITAU]; /* Atom number density */ - - EHNUKT = exp(HNUK / TEMPER); - if (initNLTE) - { - SRC_cont = CONWL5 / (EHNUKT - 1.); // LTE source function used for continuum - source_cont[ITAU] = SRC_cont; - source_line[ITAU] = 0.; - } - else - { - source_cont[ITAU] = CONWL5 / (EHNUKT - 1.); - source_line[ITAU] = source_cont[ITAU]; - } - - /* Loop through spectral lines */ - - ALINE = 0.; - for (LINE = LINE_START; LINE <= LINE_FINISH; LINE++) - { - if (MARK[LINE] || WAVE <= Wlim_left[LINE] || WAVE >= Wlim_right[LINE]) - continue; - if (AUTOION[LINE] && (GAMVW[LINE] <= 0.0 || GAMQST[LINE] <= 0.0)) - continue; - WLC = WLCENT[LINE]; - - if (initNLTE) // NLTE correction - { - XNLTE = BNLTE_low[LINE][ITAU] / (EHNUKT - 1.) * - (EHNUKT - BNLTE_upp[LINE][ITAU] / BNLTE_low[LINE][ITAU]); - SRC_line = CONWL5 / // NLTE source function for line - (BNLTE_low[LINE][ITAU] / BNLTE_upp[LINE][ITAU] * EHNUKT - 1.); - } - - if (!strncmp(spname + 8 * LINE, "H ", 2)) // This is a hydrogen line - { - int NBLO, NBUP; - double HNORM; - float temper, xnelec, h1frc, he1frc, dopl, aline1, aline2; - double wave, wlcent; - - NBLO = (int)(GAMQST[LINE] + 0.1); - NBUP = (int)(GAMVW[LINE] + 0.1); - - temper = TEMPER; - xnelec = XNE[ITAU]; - h1frc = H1FRACT[ITAU]; - he1frc = HE1FRACT[ITAU]; - wave = WAVE; - wlcent = WLCENT[LINE]; - dopl = VVOIGT[ITAU][LINE]; - hlinprof_(wave, wlcent, temper, xnelec, NBLO, NBUP, - h1frc, he1frc, dopl, aline1, PATH, &PATHLEN, &change_byte_order); - ALINE1 = aline1 * LINEOP[ITAU][LINE] * wave * wave; - if (initNLTE) - { - ALINE1 *= XNLTE; // NLTE correction to the line opacity - source_line[ITAU] += ALINE1 * SRC_line; - } - ALMAX[LINE] = ALINE1 / OPCON; - } - else // Non-hydrogen line - { - double TR, TI, UR, UI, SAV, XX, YY, X1, Y1, X2, Y2, UU, VV; - - if (IDHEL[LINE] > 0) - { - GAMHE(IDHEL[LINE], TEMPER, XNELEC, FRACT[ITAU][1], GQST, SHFT); - WLC = WLC + SHFT; - } - - A = AVOIGT[ITAU][LINE]; - V = (WAVE - WLC) * VVOIGT[ITAU][LINE]; - - /* VOIGT function calculation: Humlicek, J. 1982, J.Q.S.R.T. 27, 437 */ - - TR = A; - TI = -V; - UR = A * A - V * V; - UI = -2 * A * V; - SAV = fabs(V) + A; - if (SAV >= 15.) - { - UR = UR + 0.5; - XX = max(A * A, V * V); - TR = TR / XX; - TI = TI / XX; - UR = UR / XX; - UI = UI / XX; - VOIGT = 0.5641896 * (TR * UR + TI * UI) / (UR * UR + UI * UI); - } - else if (SAV >= 5.5) - { - X1 = UR * 0.5641896 + 1.410474; - Y1 = UI * 0.5641896; - XX = X1 * TR - Y1 * TI; - YY = X1 * TI + Y1 * TR; - X1 = UR + 3.; - Y1 = UI; - UU = X1 * UR - Y1 * UI + 0.75; - VV = X1 * UI + Y1 * UR; - VOIGT = (XX * UU + YY * VV) / (UU * UU + VV * VV); - } - else if (A >= 0.195 * fabs(V) - 0.176) - { - X1 = 3.778987 + TR * 0.5642236; - Y1 = TI * 0.5642236; - X2 = X1 * TR - Y1 * TI + 11.96482; - Y2 = X1 * TI + Y1 * TR; - X1 = X2 * TR - Y2 * TI + 20.20933; - Y1 = X2 * TI + Y2 * TR; - XX = X1 * TR - Y1 * TI + 16.4955; - YY = X1 * TI + Y1 * TR; - X1 = TR + 6.699398; - Y1 = TI; - X2 = X1 * TR - Y1 * TI + 21.69274; - Y2 = X1 * TI + Y1 * TR; - X1 = X2 * TR - Y2 * TI + 39.27121; - Y1 = X2 * TI + Y2 * TR; - X2 = X1 * TR - Y1 * TI + 38.82363; - Y2 = X1 * TI + Y1 * TR; - UU = X2 * TR - Y2 * TI + 16.4955; - VV = X2 * TI + Y2 * TR; - VOIGT = (XX * UU + YY * VV) / (UU * UU + VV * VV); - } - else - { - X1 = 1.320522 - UR * 0.56419; - Y1 = -UI * 0.56419; - X2 = 35.76683 - (X1 * UR - Y1 * UI); - Y2 = -(X1 * UI + Y1 * UR); - X1 = 219.0313 - (X2 * UR - Y2 * UI); - Y1 = -(X2 * UI + Y2 * UR); - X2 = 1540.787 - (X1 * UR - Y1 * UI); - Y2 = -(X1 * UI + Y1 * UR); - X1 = 3321.9905 - (X2 * UR - Y2 * UI); - Y1 = -(X2 * UI + Y2 * UR); - X2 = 36183.31 - (X1 * UR - Y1 * UI); - Y2 = -(X1 * UI + Y1 * UR); - XX = X2 * TR - Y2 * TI; - YY = X2 * TI + Y2 * TR; - X1 = 1.841439 - UR; - Y1 = -UI; - X2 = 61.57037 - (X1 * UR - Y1 * UI); - Y2 = -(X1 * UI + Y1 * UR); - X1 = 364.2191 - (X2 * UR - Y2 * UI); - Y1 = -(X2 * UI + Y2 * UR); - X2 = 2186.181 - (X1 * UR - Y1 * UI); - Y2 = -(X1 * UI + Y1 * UR); - X1 = 9022.228 - (X2 * UR - Y2 * UI); - Y1 = -(X2 * UI + Y2 * UR); - X2 = 24322.84 - (X1 * UR - Y1 * UI); - Y2 = -(X1 * UI + Y1 * UR); - UU = 32066.6 - (X2 * UR - Y2 * UI); - VV = -(X2 * UI + Y2 * UR); - VOIGT = exp(UR) * cos(UI) - (XX * UU + YY * VV) / (UU * UU + VV * VV); - } - - /* Line absorption with the VOIGT function */ - - ALINE1 = VOIGT * LINEOP[ITAU][LINE]; - if (initNLTE) - { - ALINE1 *= XNLTE; // NLTE correction to the line opacity - source_line[ITAU] += ALINE1 * SRC_line; - } - if (ALINE1 / OPCON > ALMAX[LINE]) - ALMAX[LINE] = ALINE1 / OPCON; - } - ALINE += ALINE1; - } - - /* Compute total opacity */ - - if (MOTYPE > 0) // RHOX model - { - XK[ITAU] = ALINE + OPCON; - XC[ITAU] = OPCON; - } - else if (MOTYPE == 0) // TAU model - { - XK[ITAU] = (ALINE + OPCON) / COPSTD[ITAU]; - XC[ITAU] = OPCON / COPSTD[ITAU]; - } - else if (MOTYPE == -1) - { - XK[ITAU] = ALINE; - XC[ITAU] = OPCON; - } - if (initNLTE) - source_line[ITAU] = (source_line[ITAU] + OPCON * SRC_cont) / (ALINE + OPCON); - } -} - -#undef Z -#undef PI4 -#undef K -#undef M0 -#undef A0 - -void OPMTRX1(int LINE, double *XK) -{ - /* - THIS FUNCTION CALCULATES THE OPACITY OR OPACITY RATIO (OPACWL/OPACSTD) - PER GRAMM OF STELLAR MATER (CM**2/GM) PER ANGSTROEM AT DEPTH #IM - OF THE STANDARD MODEL DEPTH SCALE. WAVELENGTH IS THE CENTRAL - WAVELENGTH OF LINE "LINE". - - For comments and constants description see OPMTRX above. - - Author: N.Piskunov - - C++ Version: January 15, 1999 - LAST UPDATE: See OPMTRX above - */ - -#define Z 0.026540045e0 -#define PI4 4. * PI -#define K 1.380658e-23 -#define M0 1.660540e-27 -#define A0 5.29177249e-11 - - double OPCON, A, UAV, W4, V4, - XNELEC, XNATOM, ALINE, VOIGT, - TEMPER, DOPL; - short ITAU; - - for (ITAU = 0; ITAU < NRHOX; ITAU++) - { - TEMPER = T[ITAU]; - XNELEC = XNE[ITAU]; /* Electron number density */ - XNATOM = XNA[ITAU]; /* Atom number density */ - - /* Loop through spectral lines */ - - ALINE = 0.; - { - if (!strncmp(spname + 8 * LINE, "H ", 2)) // This is a hydrogen line - { - int NBLO, NBUP; - float temper, xnelec, h1frc, he1frc, dopl, aline; - double wave, wlcent; - - NBLO = (int)(GAMQST[LINE] + 0.1); - NBUP = (int)(GAMVW[LINE] + 0.1); - temper = TEMPER; - xnelec = XNELEC; - h1frc = H1FRACT[ITAU]; - he1frc = HE1FRACT[ITAU]; - dopl = VVOIGT[ITAU][LINE]; - wave = WLCENT[LINE]; - wlcent = WLCENT[LINE]; - - hlinprof_(wave, wlcent, temper, xnelec, NBLO, NBUP, - h1frc, he1frc, dopl, aline, PATH, &PATHLEN, &change_byte_order); - ALINE = aline * LINEOP[ITAU][LINE]; - } - else // Non-hydrogen line - { - - /* VOIGT function calculation: Humlicek, J. 1982, J.Q.S.R.T. 27, 437 - stripted for the case of line center (V==0) */ - - A = AVOIGT[ITAU][LINE] * WLCENT[LINE]; - UAV = A * A; - if (A >= 15.) - W4 = A * 0.5641896 / (0.5 + UAV); - else if (A >= 5.5) - W4 = A * (1.410474 + UAV * 0.5641896) / (0.75 + UAV * (3. + UAV)); - else if (A >= -0.176) - W4 = (16.4955 + A * (20.20933 + A * (11.96482 + A * (3.778987 + A * 0.5642236)))) / - (16.4955 + A * (38.82363 + A * (39.27121 + A * (21.69274 + A * (6.699398 + A))))); - else - { - W4 = A * (36183.31 - UAV * (3321.9905 - UAV * (1540.787 - UAV * (219.0313 - UAV * (35.76683 - UAV * (1.320522 - UAV * .56419)))))); - V4 = (32066.6 - UAV * (24322.84 - UAV * (9022.228 - UAV * (2186.181 - UAV * (364.2191 - UAV * (61.57037 - UAV * (1.841439 - UAV))))))); - W4 = exp(UAV) - W4 / V4; - } - VOIGT = W4; - - /* Line absorption with the VOIGT function */ - - ALINE = VOIGT * LINEOP[ITAU][LINE] * WLCENT[LINE]; - } - } - - /* Compute total opacity */ - - if (MOTYPE > 0) - XK[ITAU] = ALINE; - else if (MOTYPE == 0) - XK[ITAU] = ALINE / COPSTD[ITAU]; - else if (MOTYPE == -1) - XK[ITAU] = ALINE; - } -} - -#undef Z -#undef PI4 -#undef K -#undef M0 -#undef A0 - -void GAMHE(short IND, double temp, double ANE, double ANP, - double &GAM, double &SHIFT) -{ - /* NEUTRAL HELIUM STARK BROADENING PARAMETERS - AFTER DIMITRIJEVIC AND SAHAL-BRECHOT, 1984, J.Q.S.R.T. 31, 301 - OR FREUDENSTEIN AND COOPER, 1978, AP.J. 224, 1079 (FOR C(IND)>0) - */ - static double W[20][5] = - /* ELECTRONS T= 5000 10000 20000 40000 LAMBDA */ - {{5.990, 6.650, 6.610, 6.210, 3819.60}, - {2.950, 3.130, 3.230, 3.300, 3867.50}, - {109.000, 94.400, 79.500, 65.700, 3871.79}, - {0.142, 0.166, 0.182, 0.190, 3888.65}, - {70.700, 60.700, 50.900, 41.900, 3926.53}, - {1.540, 1.480, 1.400, 1.290, 3964.73}, - {41.600, 50.500, 57.400, 65.800, 4009.27}, - {1.320, 1.350, 1.380, 1.460, 4120.80}, - {7.830, 8.750, 8.690, 8.040, 4143.76}, - {5.830, 6.370, 6.820, 6.990, 4168.97}, - {2.280, 2.320, 2.360, 2.430, 4437.55}, - {2.470, 2.200, 1.910, 1.650, 4471.50}, - {0.588, 0.620, 0.641, 0.659, 4713.20}, - {2.600, 2.480, 2.240, 1.960, 4921.93}, - {0.627, 0.597, 0.568, 0.532, 5015.68}, - {1.050, 1.090, 1.110, 1.140, 5047.74}, - {0.277, 0.298, 0.296, 0.293, 5875.70}, - {0.714, 0.666, 0.602, 0.538, 6678.15}, - {3.490, 3.630, 3.470, 3.190, 4026.20}, - {4.970, 5.100, 4.810, 4.310, 4387.93}}; - static double V[20][4] = - /* PROTONS T= 5000 10000 20000 40000 */ - {{1.520, 4.540, 9.140, 10.200}, - {0.607, 0.710, 0.802, 0.901}, - {0.000, 0.000, 0.000, 0.000}, - {0.0396, 0.0434, 0.0476, 0.0526}, - {0.000, 0.000, 0.000, 0.000}, - {0.507, 0.585, 0.665, 0.762}, - {0.930, 1.710, 13.600, 27.200}, - {0.288, 0.325, 0.365, 0.410}, - {1.330, 6.800, 12.900, 14.300}, - {1.100, 1.370, 1.560, 1.760}, - {0.516, 0.579, 0.650, 0.730}, - {1.520, 1.730, 1.830, 1.630}, - {0.128, 0.143, 0.161, 0.181}, - {2.040, 2.740, 2.950, 2.740}, - {0.187, 0.210, 0.237, 0.270}, - {0.231, 0.260, 0.291, 0.327}, - {0.0591, 0.0650, 0.0719, 0.0799}, - {0.231, 0.260, 0.295, 0.339}, - {2.180, 3.760, 4.790, 4.560}, - {1.860, 5.320, 7.070, 7.150}}; - static double SHIFTE[20][4] = - /* Shifts due to electrons */ - {{-0.698, -0.558, -0.354, -0.216}, - {1.800, 1.930, 1.810, 1.670}, - {8.510, 5.340, 2.560, 1.560}, - {0.075, 0.061, 0.049, 0.035}, - {7.130, 4.270, 1.960, 0.560}, - {-0.459, -0.345, -0.249, -0.179}, - {10.400, 20.700, 29.700, 38.000}, - {0.890, 0.931, 0.851, 0.677}, - {0.924, 0.856, 0.775, 0.656}, - {3.120, 3.430, 3.490, 3.500}, - {1.690, 1.600, 1.270, 0.906}, - {0.062, -0.064, -0.015, -0.006}, - {0.409, 0.456, 0.439, 0.349}, - {0.436, 0.368, 0.298, 0.221}, - {-0.236, -0.179, -0.132, -0.095}, - {0.730, 0.745, 0.668, 0.528}, - {-0.073, -0.040, -0.012, -0.005}, - {0.249, 0.222, 0.180, 0.144}, - {-0.425, -0.315, -0.209, -0.136}, - {0.665, 0.558, 0.450, 0.336}}; - static double SHIFTP[20][4] = - /* Shifts due to protons */ - {{0.000, 0.055, 1.790, 6.100}, - {0.243, 0.422, 0.579, 0.725}, - {0.000, 0.000, 0.000, 0.000}, - {0.028, 0.033, 0.039, 0.044}, - {0.000, 0.000, 0.000, 0.000}, - {-0.232, -0.367, -0.488, -0.602}, - {0.000, 0.000, 0.089, 4.630}, - {0.170, 0.234, 0.294, 0.351}, - {0.000, 0.028, 1.540, 6.750}, - {0.280, 0.676, 1.030, 1.340}, - {0.465, 0.532, 0.604, 0.684}, - {1.350, 1.560, 1.840, 2.110}, - {0.094, 0.117, 0.139, 0.161}, - {0.261, 1.140, 2.010, 2.650}, - {-0.131, -0.164, -0.197, -0.231}, - {0.158, 0.203, 0.246, 0.288}, - {-0.045, -0.052, -0.060, -0.069}, - {0.171, 0.211, 0.250, 0.292}, - {0.002, 0.544, 2.200, 3.680}, - {0.001, 0.359, 2.770, 5.140}}; - static double C[20] = {0., 0., 1.83e-4, 0., 1.13e-4, 0., 0., 0., 0., 0., 1.6e-4, - 0., 0., 0., 0., 0., 0., 0., 0., 0.}; - static double TT1 = 3.699, TT2 = 4., TT3 = 4.301, TT4 = 4.602; - double TLG, TJ, TJ0, TJ1, TJ2; - short J; - - if (W[IND][0] != 0.0) - { - - /* CUBIC INTERPOLATION OVER T=5000,10000,20000,40000 IN LOG SCALE */ - - TLG = log10(temp); - if (TLG <= TT3) - { - J = 3; - TJ = (TT3 - TT2) * (TT3 - TT1) * (TT2 - TT1); - TJ0 = (TLG - TT1) * (TLG - TT2) * (TT2 - TT1) / TJ; - TJ1 = (TLG - TT1) * (TT3 - TLG) * (TT3 - TT1) / TJ; - TJ2 = (TLG - TT2) * (TLG - TT3) * (TT3 - TT2) / TJ; - } - else - { - J = 4; - TJ = (TT4 - TT3) * (TT4 - TT2) * (TT3 - TT2); - TJ0 = (TLG - TT2) * (TLG - TT3) * (TT3 - TT2) / TJ; - TJ1 = (TLG - TT2) * (TT4 - TLG) * (TT4 - TT2) / TJ; - TJ2 = (TLG - TT3) * (TLG - TT4) * (TT4 - TT3) / TJ; - } - GAM = ((TJ0 * W[IND][J] + TJ1 * W[IND][J - 1] + TJ2 * W[IND][J - 2]) * ANE + (TJ0 * V[IND][J] + TJ1 * V[IND][J - 1] + TJ2 * V[IND][J - 2]) * ANP) * 1.884e3 / (W[IND][4] * W[IND][4]); - if (GAM < 0.) - GAM = 0.; - SHIFT = (TJ0 * SHIFTE[IND][J] + TJ1 * SHIFTE[IND][J - 1] + TJ2 * SHIFTE[IND][J - 2]) * (ANE / 1.e16) + - (TJ0 * SHIFTP[IND][J] + TJ1 * SHIFTP[IND][J - 1] + TJ2 * SHIFTP[IND][J - 2]) * (ANP / 1.e16); - } - else - { - GAM = C[IND] * pow(temp, 0.16667) * ANE; - SHIFT = 0; - } -} - -double VACAIR(double W) -{ - // W IS VACUUM WAVELENGTH IN Angstroms - - double WAVEN; - - WAVEN = 1.e8 / W; - WAVEN *= WAVEN; - return W / (1.00008342130 + 2406030.0 / (1.30e10 - WAVEN) + 15997.0 / (3.89e9 - WAVEN)); -} +// for(line=0; lineRADIUS+RAD_ATMO[NRHOX-1])?1:0; +//printf("imu=%d, Impact=%g, height=%g, grazing=%d, %g\n", imu, P_impact/RADIUS, RAD_ATMO[0], grazing[imu], 1.-MU[imu]*MU[imu]); + if(grazing[imu]) /* Dealing with grazing rays that do not penetrate optically thick layers */ + { + for(nrhox=1;nrhox=RADIUS+RAD_ATMO[nrhox]) break; +//printf("imu=%d, Impact=%g, nrhox=%d, NRHOX=%d, %g\n", imu, P_impact/RADIUS, nrhox, NRHOX, 1.-MU[imu]*MU[imu]); + deltaR=RAD_ATMO[nrhox-1]-RAD_ATMO[nrhox]; // The layer where we do not cross both + path=RAD_ATMO[nrhox-1]+RADIUS; // boundaries gets special treatment + path=2.*sqrt(path*path-P_impact*P_impact); // Geometrical path through the inner ring + rhox_sph[imu][0]=RHOX[0]/MU[imu]; // Scale the top mass value by projected path + for(im=1;im 81) + { + strncpy(result, "SME library is limited to maximum 81 mu angles", 511); + return result; + } + MU =(double *)arg[1]; /* Array of limb points */ + NWSIZE =*(int *)arg[2]; /* Length of the arrays for synthesis */ + TABLE =(float *)arg[3]; /* Array for synthetic spectrum */ + EPS1 =*(double *)arg[4];/* Accuracy of the radiative transfer integration */ + if(NWSIZE0 && NWL<=NWSIZE) + { + line_first=0; line_last=NLINES-1; + while(Wlim_right[line_first]WL[NWL-1] && line_firstWFIRST && WWDWL_MIN && !MARK[line]) + { +// Next pair of wavelength points associated with the next line + IWL++; + if(IWL>NWSIZE-1) return 1; + WL[IWL]=(WW+WL[IWL-1])*0.5; // Intermediate wavelength step + + OPMTRX(WL[IWL], opacity_tot, opacity_cont, + source, source_cont, 0, NLINES-1); + if(Wlim_right[line]>WL[IWL] && WLCENT[line]<=WL[IWL] && + ALMAX[line]WL[IWL] && + ALMAX[line]=NWSIZE-1) return 1; + WL[IWL]=WW; // Put a point in the line center + + OPMTRX(WL[IWL], opacity_tot, opacity_cont, + source, source_cont, 0, NLINES-1); + if(Wlim_right[line]>WL[IWL] && WLCENT[line]<=WL[IWL] && + ALMAX[line]WL[IWL] && + ALMAX[line]DWL_MIN) IWL++; + if(IWL>NWSIZE-1) return 1; + WL[IWL]=WLAST; + OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES-1); + for(IMU=0;IMU=NWSIZE-1) return 1; + for(i=NWL; i>IWL; i--) + { + WL[i]=WL[i-1]; + for(IMU=0; IMU=line_last; line--) + { + if(Wlim_left[line]WL[IWL] && MARK[line]==0) + { + line_first=line; break; + } + } + IWL+=2; /* Advance to the next point */ + } + else + { +/* At this point we are about to add more points to the left, so we can + ignore all weak lines to the right of this wavelength. */ + + for(line=0; line<=line_first; line++) + { + if(Wlim_right[line]>WL[IWL-1] && MARK[line]==0) + { + line_first=line; break; + } + } + for(line=line_last; line>=line_first; line--) + { + if(Wlim_left[line]0 && NWL<=NWSIZE) // If the wavelength grid is preset, just do it + { // No adaptive grid in this case + if(!long_continuum) + { + OPMTRX(WFIRST, opacity_tot, opacity_cont, source, source_cont, 0, NLINES-1); + TBINTG(NMU, rhox, opacity_cont, source_cont, FCBLUE); + } + + line_first=0; line_last=NLINES-1; + while(Wlim_right[line_first]WL[NWL-1] && line_firstWL[IWL] && line_firstWFIRST && WWDWL_MIN && !MARK[line]) + { + IWL++; + if(IWL>NWSIZE-1) return 1; +// Add one point between the previous point and the next line center + WL[IWL]=(WW+WL[IWL-1])*0.5; // Half-way between the next line center and the previous wavelength point + OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES-1); + if(Wlim_right[line]>WL[IWL] && WLCENT[line]<=WL[IWL] && + ALMAX[line]WL[IWL] && + ALMAX[line]NWSIZE-1) return 1; + WL[IWL]=WW; // Smack in the next line center + OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES-1); + if(Wlim_right[line]>WL[IWL] && WLCENT[line]<=WL[IWL] && + ALMAX[line]WL[IWL] && + ALMAX[line]DWL_MIN) IWL++; + if(IWL>NWSIZE-1) return 1; + WL[IWL]=WLAST; + OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES-1); + TBINTG(NMU, rhox, opacity_tot, source, TABLE+IWL*NMU); + debug_print=1; + TBINTG(NMU, rhox, opacity_cont, source_cont, FCRED); + debug_print=0; + if(long_continuum) + { + for(IMU=0; IMU=NWSIZE-1) return 1; + for(i=NWL; i>IWL; i--) + { + WL[i]=WL[i-1]; + for(IMU=0; IMU=line_last; line--) + { + if(Wlim_left[line]WL[IWL]) + { + line_first=line; break; + } + } + +// printf("Moving right. New wavelength is % g, First:%d Last:%d\n",WL[IWL+2],line_first,line_last); + IWL+=2; /* Advance to the next point */ + } + else + { +/* At this point we are about to add more points to the left, so we can + ignore all weak lines to the right of this wavelength. */ + + for(line=0; line<=line_first; line++) + { + if(Wlim_right[line]>WL[IWL-1]) + { + line_first=line; break; + } + } + for(line=line_last; line>=line_first; line--) + { + if(Wlim_left[line]0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A=SRC_B; // Shift source functions and opacities + OPC_A=OPC_B; + SRC_B=SRC_C; + OPC_B=OPC_C; + SRC_C=CONWL5/(exp(HNUK/T[IM-1])-1.); // Downwind point + OPC_C=(MOTYPE==0)?COPWL[IM-1]/COPSTD[IM-1]:COPWL[IM-1]; +/* +!::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: +! New version based on monotoneous quadratic Bezier splines +! +! If we define for points A and B along a ray: +! u = (tau - tau_a)/(tau_b - tau_a) +! then any function can be fit with a Bezier spline as +! f(u) = f(tau_a) * (1 - u)^2 + f(tau_b) * u^2 + 2*C*u*(1-u) +! where C is the local control parameter. +! +! We solve RT using short characteristics method in order to get the intensity +! propagating through point IM in the direction IM+1->IM->IM+1: +! I_b = eps * I_a + b +! where: b = alpha * S_a + beta * S_b + gamma * Cont_ab +! eps = exp(-delta) +! delta = tau_b - tau_a +! delta' = tau_c - tau_b +! alpha = (1 - 2/delta) + 2/delta^2 * (1- eps) +! beta = 2/delta^2 * (1 - eps) - eps * (1 + 2/delta) +! gamma = 2/delta * (1 + eps) - 4/delta^2 * (1 - eps) +! S_a - source function in the upwind point A +! S_b - source function in the central point B +! Cont_ab - local control parameter +! +! Control parameter for interval [x_a, x_b] can be computed in two ways +! C' = f(x_a) + delta/2*S'_a +! and +! C" = f(x_b) - delta/2*S'_b +! +! We take the mean for all intermediate steps: Cont_ab = (C' + C") / 2 +! For the first step: Cont_ab = C" +! For the last step: Cont_ab = C' +! +! If D(b-1/2)*D(b+1/2) > 0 then +! S'_b = D(b-1/2)*D(b+1/2) / (lambda*D(b+1/2) + (1-lambda)*D(b-1/2)) +! Else +! S'_b = 0 +! +! D(b-1/2) = (S_b - S_a) / delta +! D(b+1/2) = (S_c - S_b) / delta' +! lambda = [1 + delta'/(delta + delta')]/3 +! +! A few additional notations: +! U_0 = 1 - eps +! U_1 = 2/delta +! U_2 = 2/delta^2 = U_1/delta +! U_3 = U_0 * U_1 +! U_4 = U_3 / delta +! alpha = (1 - U_1) + U_4 = (delta^2 - 2*delta + 2 - 2*eps)/delta^2 +! beta = U_4 - eps * (1 + U_1) = [2 - (2 + 2*delta + delta^2)*eps]/delta^2 +! gamma = U_1 * (1 + eps) - 2 * U_4 = [2*delta - 4 + (2*delta + 4)*eps]/delta^2 +! +! Special care must be take when delta is small. +! In this case (using x instead of delta to make formulas shorter) +! +! eps = exp(-x) = 1 - x + x^2/2 - x^3/6 + x^4/24 - x^5/120 +! U_1 = 2/x +! 1 - eps = 1 - exp(-x) = x - x^2/2 + x^3/6 - x^4/24 + x^5/120 +! U_4 = (1 - eps)*2/x^2 = 2/x - 1 - x/3 - x^2/12 + x^3/60 +! and +! alpha = 1 -U_1 + U_4 = x/3 - x^2/12 + x^3/60 +! beta = U_4 - eps*(1 + U_1) = x/3 - x^2/4 + x^3/10 +! gamma = U_1 * (1 + eps) - 2 * U_4 = x/3 -x^2/6 + x^3/20 +! +! Note that we kept the 3rd order in x throughout the whole expansion. +! +! In order to compute delta and delta' we approximate the opacity between +! points [A,B] and [B,C] with Bezier spline as explained above and integrate +! the optical path analytically. Note that the control parameters are different +! for [A,B] and [B,C]: +! delta = L_ab/3*(k_a + k_b + C_ab) +! delta' = L_bc/3*(k_b + k_c + C_bc) +! +! C_ab = k_b - d_ab/2*S'_b +! C_bc = k_b + d_bc/2*S'_b +! +! Now to the the actual computing. delta and delta' first (assuming equispaced +! geometrical grid lambda is 1/2): +*/ + STEP_AB=(RHOX[IM+1]-RHOX[IM ])/MU; + STEP_BC=(RHOX[IM ]-RHOX[IM-1])/MU; + DER =(OPC_B-OPC_A)/STEP_AB; + DER1=(OPC_C-OPC_B)/STEP_BC; + LAMBDA=(1.0+STEP_BC/(STEP_AB+STEP_BC))/3.0; + SPRIME_A=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; + CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; + DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); + DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); +/* + Next we switch to optical depth and compute the contribution + from the source function: +*/ + EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow +/* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. +*/ + if(DELTA<1.e-3) // Use analytical expansion for small DELTA + { + ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; + BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; + GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; + } + else // or accurate calculations otherwise + { + ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); + BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); + GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); + } +/* + The last thing is the control parameter in optical path: +*/ + DER =(SRC_B-SRC_A)/DELTA; + DER1=(SRC_C-SRC_B)/DELTA1; + LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; + SPRIME_A=SPRIME_SAVE; + SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + SPRIME_SAVE=SPRIME_B; + if(IM==NRHOX-2) + { + CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; + } + else + { + CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; + } +/* + Finally, we are ready to compute the intensity in point B +*/ + B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; + INTENSITY=EPS*INTENSITY+B; + } + +/* Continuum intensity at the surface */ + + return INTENSITY*FLUX_SCALE; +} + +void TBINTG_sph(int NRHOX, double RHOX[], double opacity[], double source[], + double *RESULT, int grazing) +{ +/* + RT solver + AUTHOR: N.Piskunov + UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines + Sep 26, 2010 Simplified the structure by moving the opacity and the + source function calculations to RKINTS which is the + caller of TBINTG. This version is for spherical models +*/ + double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; + double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; + double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; + double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; + int IM, IMU; + +/* Useful things for the Planck function */ + + SRC_B=source[NRHOX-1]; // Source function + SRC_C=source[NRHOX-2]; + OPC_B=opacity[NRHOX-1]; // Opacities + OPC_C=opacity[NRHOX-2]; + DBNU=2.0*(SRC_B-SRC_C)/((RHOX[NRHOX-1]-RHOX[NRHOX-2])*(OPC_B+OPC_C)); + INTENSITY =(grazing)?0.:0.5*(SRC_B+SRC_C)+DBNU; // Line intensity at the boundary + + SPRIME_SAVE=0.0; // Initialize S' + + for(IM=NRHOX-2; IM>0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A=SRC_B; // Shift source functions and opacities + OPC_A=OPC_B; + SRC_B=SRC_C; + OPC_B=OPC_C; + SRC_C=source[IM-1]; // Downwind point + OPC_C=opacity[IM-1]; +/* + Steps in monochromatic optical depth +*/ + STEP_AB=(RHOX[IM+1]-RHOX[IM ]); + STEP_BC=(RHOX[IM ]-RHOX[IM-1]); + DER =(OPC_B-OPC_A)/STEP_AB; + DER1=(OPC_C-OPC_B)/STEP_BC; + LAMBDA=(1.0+STEP_BC/(STEP_AB+STEP_BC))/3.0; + SPRIME_A=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; + CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; + DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); + DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); +/* + Next we switch to optical depth and compute the contribution + from the source function: +*/ + EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow +/* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. +*/ + if(DELTA<1.e-3) // Use analytical expansion for small DELTA + { + ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; + BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; + GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; + } + else // or accurate calculations otherwise + { + ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); + BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); + GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); + } +/* + The last thing is the control parameter in optical path: +*/ + DER =(SRC_B-SRC_A)/DELTA; + DER1=(SRC_C-SRC_B)/DELTA1; + LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; + SPRIME_A=SPRIME_SAVE; + SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + SPRIME_SAVE=SPRIME_B; + if(IM==NRHOX-2) + { + CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; + } + else + { + CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; + } +/* + Finally, we are ready to compute the intensity in point B +*/ + B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; + INTENSITY=EPS*INTENSITY+B; + } + *RESULT=INTENSITY*FLUX_SCALE; +} + +void TBINTG1(double rhox[], double opacity[], double source[], double *RESULT) +{ +/* + RT solver + AUTHOR: N.Piskunov + UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines + Sep 26, 2010 Simplified the structure by moving the opacity and the + source function calculations to RKINTS which is the + caller of TBINTG +*/ + double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; + double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; + double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; + double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; + int IM; + +/* Useful things for the Planck function */ + + SRC_B=source[NRHOX-1]; // Source function + SRC_C=source[NRHOX-2]; + OPC_B=opacity[NRHOX-1]; // Opacities + OPC_C=opacity[NRHOX-2]; + DBNU=2.0*(SRC_B-SRC_C)/((rhox[NRHOX-1]-rhox[NRHOX-2])*(OPC_B+OPC_C)); + INTENSITY=0.5*(SRC_B+SRC_C)+DBNU; // Line intensity at the bottom + + SPRIME_SAVE=0.0; // Initialize S' + + for(IM=NRHOX-2; IM>0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A=SRC_B; // Shift source functions and opacities + OPC_A=OPC_B; + SRC_B=SRC_C; + OPC_B=OPC_C; + SRC_C=source[IM-1]; // Downwind point + OPC_C=opacity[IM-1]; +/* + Steps in monochromatic optical depth +*/ + STEP_AB=(rhox[IM+1]-rhox[IM ]); + STEP_BC=(rhox[IM ]-rhox[IM-1]); + DER =(OPC_B-OPC_A)/STEP_AB; + DER1=(OPC_C-OPC_B)/STEP_BC; + LAMBDA=(1.0+STEP_BC/(STEP_AB+STEP_BC))/3.0; + SPRIME_A=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; + CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; + DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); + DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); +/* + Next we switch to optical depth and compute the contribution + from the source function: +*/ + EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow +/* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. +*/ + if(DELTA<1.e-3) // Use analytical expansion for small DELTA + { + ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; + BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; + GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; + } + else // or accurate calculations otherwise + { + ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); + BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); + GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); + } +/* + The last thing is the control parameter in optical path: +*/ + DER =(SRC_B-SRC_A)/DELTA; + DER1=(SRC_C-SRC_B)/DELTA1; + LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; + SPRIME_A=SPRIME_SAVE; + SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + SPRIME_SAVE=SPRIME_B; + if(IM==NRHOX-2) + { + CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; + } + else + { + CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; + } +/* + Finally, we are ready to compute the intensity in point B +*/ + B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; + INTENSITY=EPS*INTENSITY+B; + } + *RESULT=INTENSITY*FLUX_SCALE; +} + +void TBINTG(int Nmu, double rhox[], double opacity[], double source[], + double RESULT[]) +{ +/* + RT solver for plane parallel geometry + AUTHOR: N.Piskunov + UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines + Sep 26, 2010 Simplified the structure by moving the opacity and the + source function calculations to RKINTS which is the + caller of TBINTG + Feb 14, 2011 Move the mu loop inside TBINTG to speed up things +*/ + double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C; + double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; + double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; + double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, DBNU; + double SPRIME_SAVE[MUSIZE], INTENSITY[MUSIZE]; + int IM, imu; + +// struct rusage r_usage; +// time_t t1; +// getrusage(0, &r_usage); +// t1=r_usage.ru_utime.tv_sec; + +/* Useful things for the Planck function */ + + SRC_B=source[NRHOX-1]; // Source function + SRC_C=source[NRHOX-2]; + OPC_B=opacity[NRHOX-1]; // Opacities + OPC_C=opacity[NRHOX-2]; + for(imu=0;imu0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A=SRC_B; // Shift source functions and opacities + OPC_A=OPC_B; + SRC_B=SRC_C; + OPC_B=OPC_C; + SRC_C=source[IM-1]; // Downwind point + OPC_C=opacity[IM-1]; +/* + Steps in monochromatic optical depth +*/ + for(imu=0;imu0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; + CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; + DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); + DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); +// if(debug_print && imu == 0) +// { +// printf("%12.8e %12.8e\n",COPSTD[IM+1],COPSTD[IM-1]); +// printf("%d %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e\n", +// IM,STEP_AB,STEP_BC,OPC_A,OPC_B,OPC_C,DELTA,DELTA1,COPSTD[IM+1],COPSTD[IM],COPSTD[IM-1]); +// printf("%d %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e\n", +// IM,OPC_A,OPC_B,OPC_C,COPSTD[IM+1],COPSTD[IM],COPSTD[IM-1]); +// return; +// } +/* + Next we switch to optical depth and compute the contribution + from the source function: +*/ + EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow +/* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. +*/ + if(DELTA<1.e-3) // Use analytical expansion for small DELTA + { + ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; + BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; + GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; + } + else // or accurate calculations otherwise + { + ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); + BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); + GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); + } +/* + The last thing is the control parameter in optical path: +*/ + DER =(SRC_B-SRC_A)/DELTA; + DER1=(SRC_C-SRC_B)/DELTA1; + LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; + SPRIME_A=SPRIME_SAVE[imu]; + SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + SPRIME_SAVE[imu]=SPRIME_B; + if(IM==NRHOX-2) + { + CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; + } + else + { + CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; + } +/* + Finally, we are ready to compute the intensity in point B +*/ + B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; +// if(debug_print && imu == 0) +// { +// printf("%3d %12.8e %12.8e %12.8e\n", +// IM,rhox[IM],OPC_B,SRC_B; +// printf("%12.8e %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e\n", +// EPS,INTENSITY[imu],B,SRC_B,SRC_A,CNTR_AB,EPS*INTENSITY[imu]+B); +// printf("%d %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e\n", +// IM,STEP_AB,STEP_BC,OPC_A,OPC_B,OPC_C,DELTA,DELTA1); +// printf("%d %12.8e %12.8e %12.8e %12.8e %12.8e %12.8e\n", +// IM,OPC_A,OPC_B,OPC_C,COPSTD[IM+1],COPSTD[IM],COPSTD[IM-1]); +// return; +// } + INTENSITY[imu]=EPS*INTENSITY[imu]+B; + } + } + for(imu=0;imuMUSIZE) + { + snprintf(result, 511, "Specified number of limb angles (%d) exceeds MUSIZE (%d)", NMU, MUSIZE); + return result; + } + + if(MOTYPE==3) /* If things get spherical initialize a 2D array of MUs and do the RT */ + { + double sintheta, deltaR, meanR, meanZ, path; + int nrhox, grazing[MUSIZE], NRHOXs[MUSIZE]; +/* + The main idea here is that we simply scale up delta m (or delta tau) by the ratio of + geometrical path along the ray and along the radius. Rays are characterized by the impact + parameter P that is derived from Mu at the outer surface. Z distance along the ray is + measured from the plane perpendicular to the line-of-sight and crossing the stellar center. + The main relation is: Z^2 = R^2 - P^2. + Z2 - Z1 (Z2^2 - Z1^2) R2 + R1 R2 + R1 + dZ/dR = ------- = ------------- * ------- = -------. + R2 - R1 (R2^2 - R1^2) Z2 + Z1 Z2 + Z1 + The corresponding change in dm is then: + dZ Rmean + dm_sph = dm_rad * -- = dm_rad * ----- + dR Zmean +*/ + for(imu=0;imuRADIUS+RAD_ATMO[NRHOX-1])?1:0; +//printf("imu=%d, Impact=%g, height=%g, grazing=%d, %g\n", imu, P_impact/RADIUS, RAD_ATMO[0], grazing[imu], 1.-MU[imu]*MU[imu]); + if(grazing[imu]) /* Dealing with grazing rays that do not penetrate optically thick layers */ + { + for(nrhox=1;nrhox=RADIUS+RAD_ATMO[nrhox]) break; +//printf("imu=%d, Impact=%g, nrhox=%d, NRHOX=%d, %g\n", imu, P_impact/RADIUS, nrhox, NRHOX, 1.-MU[imu]*MU[imu]); + deltaR=RAD_ATMO[nrhox-1]-RAD_ATMO[nrhox]; // The layer where we do not cross both + path=RAD_ATMO[nrhox-1]+RADIUS; // boundaries gets special treatment + path=2.*sqrt(path*path-P_impact*P_impact); // Geometrical path through the inner ring + rhox_sph[imu][0]=RHOX[0]/MU[imu]; // Scale the top mass value by projected path + for(im=1;im0 && NWL<=NWSIZE) + { + line_first=0; line_last=NLINES-1; + while(Wlim_right[line_first]WL[NWL-1] && line_first0 && NWL<=NWSIZE) // If the wavelength grid is preset, just do it + { // No adaptive grid in this case + line_first=0; line_last=NLINES-1; + while(Wlim_right[line_first]WL[NWL-1] && line_first0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A=SRC_B; // Shift source functions and opacities + OPC_A=OPC_B; + SRC_B=SRC_C; + OPC_B=OPC_C; + SRC_C=source[IM-1]; // Downwind point + OPC_C=opacity[IM-1]; +/* + Steps in monochromatic optical depth +*/ + for(imu=0;imu0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; + CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; + DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); + DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); +/* + Next we switch to optical depth and compute the contribution + from the source function: +*/ + EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow +/* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. +*/ + if(DELTA<1.e-3) // Use analytical expansion for small DELTA + { + ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; + BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; + GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; + } + else // or accurate calculations otherwise + { + ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); + BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); + GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); + } +/* + The last thing is the control parameter in optical path: +*/ + DER =(SRC_B-SRC_A)/DELTA; + DER1=(SRC_C-SRC_B)/DELTA1; + LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; + SPRIME_A=SPRIME_SAVE[imu]; + SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + SPRIME_SAVE[imu]=SPRIME_B; + if(IM==NRHOX-2) + { + CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; + } + else + { + CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; + } +/* + Finally, we are ready to compute the intensity in point B +*/ + B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; + for(JM=NRHOX-1; JM>IM; JM--) RESULT[imu*NRHOX+JM]*=EPS; + RESULT[imu*NRHOX+IM]=B*FLUX_SCALE; + + } + } +} + +void Contrib_Intens_SPH(int NRHOX, double RHOX[], double opacity[], double source[], + double *RESULT, int grazing) +{ +/* + RT solver + AUTHOR: N.Piskunov + UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines + Sep 26, 2010 Simplified the structure by moving the opacity and the + source function calculations to RKINTS which is the + caller of TBINTG. This version is for spherical models +*/ + double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; + double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; + double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; + double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; + int IM, JM; + +/* Useful things for the Planck function */ + + SRC_B=source[NRHOX-1]; // Source function + SRC_C=source[NRHOX-2]; + OPC_B=opacity[NRHOX-1]; // Opacities + OPC_C=opacity[NRHOX-2]; + DBNU=2.0*(SRC_B-SRC_C)/((RHOX[NRHOX-1]-RHOX[NRHOX-2])*(OPC_B+OPC_C)); + INTENSITY =(grazing)?0.:0.5*(SRC_B+SRC_C)+DBNU; // Line intensity at the boundary + RESULT[NRHOX-1]=INTENSITY*FLUX_SCALE; + + SPRIME_SAVE=0.0; // Initialize S' + + for(IM=NRHOX-2; IM>0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A=SRC_B; // Shift source functions and opacities + OPC_A=OPC_B; + SRC_B=SRC_C; + OPC_B=OPC_C; + SRC_C=source[IM-1]; // Downwind point + OPC_C=opacity[IM-1]; +/* + Steps in monochromatic optical depth +*/ + STEP_AB=(RHOX[IM+1]-RHOX[IM ]); + STEP_BC=(RHOX[IM ]-RHOX[IM-1]); + DER =(OPC_B-OPC_A)/STEP_AB; + DER1=(OPC_C-OPC_B)/STEP_BC; + LAMBDA=(1.0+STEP_BC/(STEP_AB+STEP_BC))/3.0; + SPRIME_A=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + CNTR_AB=OPC_B-STEP_AB/2.0*SPRIME_A; + CNTR_BC=OPC_B+STEP_BC/2.0*SPRIME_A; + DELTA =STEP_AB/3.0*(OPC_A+OPC_B+CNTR_AB); + DELTA1=STEP_BC/3.0*(OPC_B+OPC_C+CNTR_BC); +/* + Next we switch to optical depth and compute the contribution + from the source function: +*/ + EPS=(DELTA<100.0)?exp(-DELTA):0.0; // Avoiding underflow +/* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. +*/ + if(DELTA<1.e-3) // Use analytical expansion for small DELTA + { + ALPHA=DELTA/3.0-DELTA*DELTA/12.0+DELTA*DELTA*DELTA/60.0; + BETA =DELTA/3.0-DELTA*DELTA/ 4.0+DELTA*DELTA*DELTA/10.0; + GAMMA=DELTA/3.0-DELTA*DELTA/ 6.0+DELTA*DELTA*DELTA/20.0; + } + else // or accurate calculations otherwise + { + ALPHA=(DELTA*DELTA-2.0*DELTA+2.0-2.0*EPS)/(DELTA*DELTA); + BETA =(2.0-(2.0+2.0*DELTA+DELTA*DELTA)*EPS)/(DELTA*DELTA); + GAMMA=(2.0*DELTA-4.0+(2.0*DELTA+4.0)*EPS)/(DELTA*DELTA); + } +/* + The last thing is the control parameter in optical path: +*/ + DER =(SRC_B-SRC_A)/DELTA; + DER1=(SRC_C-SRC_B)/DELTA1; + LAMBDA=(1.0+DELTA1/(DELTA+DELTA1))/3.0; + SPRIME_A=SPRIME_SAVE; + SPRIME_B=(DER*DER1>0.0)?DER/(LAMBDA*DER1+(1.0-LAMBDA)*DER)*DER1:0.0; + SPRIME_SAVE=SPRIME_B; + if(IM==NRHOX-2) + { + CNTR_AB=SRC_B-DELTA/2.0*SPRIME_B; + } + else + { + CNTR_AB=(SRC_A+DELTA*0.5*SPRIME_A+SRC_B-DELTA*0.5*SPRIME_B)*0.5; + } +/* + Finally, we are ready to compute the intensity in point B +*/ + B=ALPHA*SRC_B+BETA*SRC_A+GAMMA*CNTR_AB; + for(JM=NRHOX-1; JM>IM; JM--) RESULT[JM]*=EPS; + RESULT[IM]=B*FLUX_SCALE; + } +} + +void CENTERINTG(double *MU, int NMU, int LINE, double *TBL, double *TBC) +{ +/* + Central line depth solver + AUTHOR: N.Piskunov + LAST UPDATE: May 4, 2009 + June 10, 2025: Replaced a copy of DELO RT solver with standard calls + for opacity/source function vectors and for RT solver +*/ + double opacity_tot[MOSIZE], opacity_cont[MOSIZE], source[MOSIZE], + source_cont[MOSIZE], rhox[MUSIZE*MOSIZE]; + int imu, im; + + for(imu=0; imu0.0)?GAMRAD[LINE]:0.222e16/(WLC*WLC); +// if(!strncmp(spname+8*LINE, "CN ", 3)) GAMRAD[LINE]=6.3932e4; + +/* Identify Helium lines included in Dimitrijevic & Sahal-Brechot table; + Stark damping for those will be computed in subroutine GAMHE */ + + IDHEL[LINE]=-1; + if(!strncmp(spname+8*LINE, "He ", 3) && !MARK[LINE]) + { + switch((int)floor(WLC)) + { + case 3819: IDHEL[LINE]= 0; break; + case 3867: IDHEL[LINE]= 1; break; + case 3871: IDHEL[LINE]= 2; break; + case 3888: IDHEL[LINE]= 3; break; + case 3926: IDHEL[LINE]= 4; break; + case 3964: IDHEL[LINE]= 5; break; + case 4009: IDHEL[LINE]= 6; break; + case 4120: + case 4121: IDHEL[LINE]= 7; break; + case 4143: IDHEL[LINE]= 8; break; + case 4168: + case 4169: IDHEL[LINE]= 9; break; + case 4437: IDHEL[LINE]=10; break; + case 4471: IDHEL[LINE]=11; break; + case 4713: IDHEL[LINE]=12; break; + case 4921: + case 4922: IDHEL[LINE]=13; break; + case 5015: + case 5016: IDHEL[LINE]=14; break; + case 5047: IDHEL[LINE]=15; break; + case 5875: IDHEL[LINE]=16; break; + case 6678: IDHEL[LINE]=17; break; + case 4026: IDHEL[LINE]=18; break; + case 4387: + case 4388: IDHEL[LINE]=19; break; + default: break; + } + } + +/* Doppler broadening: DOPL is in fact delta_lambda/lambda + DLDOPL is delta_lambda in Angstroems + DNDOPL is delta_nu in Hz. */ + + DOPL=sqrt(TEMPER*XMASS[LINE]+VTURB2); + DLDOPL=WAVE*DOPL; + VVOIGT[ITAU][LINE]=1./DLDOPL; + DNDOPL=DOPL/WAVE; + + if(!strncmp(spname+8*LINE, "H ", 2)) // This is a hydrogen line + { +// int NBLO, NBUP; + double HNORM; + +// NBLO=(int)(GAMQST[LINE]+0.1); +// NBUP=(int)(GAMVW[LINE] +0.1); + +// HNORM=SQRTPI*EFRACT*CLIGHT*YABUND[LINE]*XSTIM/XXRHO; + HNORM=SQRTPI*EFRACT*YABUND[LINE]*XSTIM/XXRHO; + VVOIGT[ITAU][LINE]=DOPL; + LINEOP[ITAU][LINE]=HNORM; + ALMAX[LINE]=1.e6; +// printf("%2d %11.5e %11.5e %11.5e %11.5e\n", +// ITAU,SQRTPI*EFRACT,YABUND[LINE],XSTIM,XXRHO); + } + else // Non-hydrogen line + { + +/* Qudratic Stark effect (if the constant is available, compute according + to D.Gray, otherwise - follow C.Cowley). For Helium - Dimitrijevich + tables are used. */ + + if(IDHEL[LINE]<0) /* If not Helium */ + { + if(GAMQST[LINE]>0.0 || AUTOION[LINE]) GQST=GAMQST[LINE]*TEMP6; + else + { + GQST=(ion-1)?5.42e-7*ENU4[LINE]*XNELEC/((ion+1)*(ion+1)): + 2.26e-7*ENU4[LINE]*XNELEC; + } + } + else /* Compute Stark broadenning for Helium separately */ + { + GAMHE(IDHEL[LINE], TEMPER, XNELEC, XNATOM, GQST, SHFT); + } + +/* Van der Waals damping parameter */ + if(ANSTEE[LINE]) + { +/* + This van der Waals part is written by Paul Barklem + Compute the broadening by hydrogen from cross-section data which is in m^2 + Unpack the temperature dependent van der Waals parameters: + integer part is SIGMA and decimal part is ALPHA. +*/ + SIGMA=((int)GAMVW[LINE])*A0*A0; + ALPHA=GAMVW[LINE]-(int)GAMVW[LINE]; +// printf("%d %d %g %g\n",LINE,ANSTEE[LINE],SIGMA,ALPHA); + +// Compute the Gamma function of X, this function is valid over the range 10.0) || AUTOION[LINE]) + { // Input was log line width per unit density (rad/s cm^3) + GVW=GAMVW[LINE]*TEMP3*VW_scale; +// if(!strncmp(spname+8*LINE, "Na ", 3)) +// { +// printf("GVW=%g,H2molFRC=%g,TEMP3=%g,H1FRC=%g %d\n",GVW,H2molFRC,TEMP3,H1FRC,flagH2broad); +// exit(0); +// } + } + else + { // Input was zero and so we use Unsold theory +// CW=1.61e-33*(ENU4[LINE]-ENL4[LINE])/(ion*ion); +// VH=1.28466e4*sqrt(TEMPER); +// GVWPRT=17.*pow(VH, 0.6)*H1FRC; +// GVW=GVWPRT*pow(CW, 0.4)*VW_scale; + CW=1.61e-33*(ENU4[LINE]-ENL4[LINE])/(ion*ion); + GAMVW[LINE]=78654.213*pow(CW, 0.4); + GVW=GAMVW[LINE]*TEMP3*VW_scale; +// GVW=78654.213*pow(CW, 0.4); +// GVW=GVW*TEMP3*VW_scale; + } + +/* Total broadening and VOIGT function parameters */ + +// if(LINE==272) printf("%4d %8g %15.6e %15.6e %15.6e %15.6e\n",ITAU,TEMPER,GAMRAD[LINE],GQST,GAMQST[LINE],TEMP6); + GAMTOT=GAMRAD[LINE]+GQST+GVW; + AVOIGT[ITAU][LINE]=GAMTOT/(DNDOPL*C4PI); +//printf("%8.1f %10.4f %15.7e %15.7e %15.7e\n",TEMPER,WLCENT[LINE], +// TEMP3,H1FRC,HE1FRC); + A=AVOIGT[ITAU][LINE]; + +/* VOIGT function calculation: Humlicek, J. 1982, J.Q.S.R.T. 27, 437 + stripted for the case of line center (V==0) */ + + UAV=A*A; + if(A>=15.) + W4=A*0.5641896/(0.5+UAV); + else if(A>=5.5) + W4=A*(1.410474+UAV*0.5641896)/(0.75+UAV*(3.+UAV)); + else if(A>=-0.176) + W4=(16.4955+A*(20.20933+A*(11.96482+ + A*(3.778987+A*0.5642236))))/(16.4955+ + A*(38.82363+A*(39.27121+ + A*(21.69274+A*(6.699398+A))))); + else + { + W4=A*(36183.31-UAV*(3321.9905-UAV*(1540.787- + UAV*(219.0313 -UAV*(35.76683- + UAV*(1.320522 -UAV*.56419)))))); + V4=(32066.6 -UAV*(24322.84-UAV*(9022.228-UAV*(2186.181-UAV* + (364.2191-UAV*(61.57037-UAV*(1.841439-UAV))))))); + W4=exp(UAV)-W4/V4; + } + VOIGT=W4; + +/* Line absorption without the VOIGT function */ + + LINEOP[ITAU][LINE]=EFRACT*YABUND[LINE]*XSTIM/(XXRHO*DNDOPL); + if(LINEOP[ITAU][LINE]*VOIGT/OPCON>ALMAX[LINE]) + ALMAX[LINE]=LINEOP[ITAU][LINE]*VOIGT/OPCON; +/* + + if(LINE==42177) + { + printf("%4d %s %d %10.5f %10.5e %10.5e %10.5e %10.5e %10.5e %10.5e\n" + ,ITAU+1,Terminator(spname+8*LINE,4),LINE + ,TEMPER,GAMRAD[LINE],GQST,GVW,GAMTOT + ,AVOIGT[ITAU][LINE],LINEOP[ITAU][LINE]); + } + +*/ + + } + } + } +} + +void OPMTRX(double WAVE, double *XK, double *XC, double *source_line, + double *source_cont, int LINE_START, int LINE_FINISH) +{ +/* + THIS FUNCTION CALCULATES THE OPACITY OR OPACITY RATIO (OPACWL/OPACSTD) + PER GRAMM OF STELLAR MATER (CM**2/GM) PER ANGSTROEM AT DEPTH #IM + OF THE STANDARD MODEL DEPTH SCALE. WAVELENGTH IS TAKEN EITHER FROM + WAVE (ICODE=0) OR FROM EDGES OF SPECTRAL INTERVAL (ICODE=1,2). + + Author: N.Piskunov + + pi*e^2 + Line opacity is: ------ * gf * N_absorb * STIM * f(wl-wl0) + m*c + + where the line profile f(wl) is assumed to be nomalized so that: + + \integ f(wl-wl0) d wl = 1 + + This is true for Voigt, Hydrogen and (I hope) Fano profiles. + 1 + E.g., in case of Voigt profile f(wl-wl0)= -------------------- * H(a,v) + sqrt(pi)*del_nu_Dopp + where del_Dopp = DNDOPL is in Hz, + + where H(a,v) is the Voigt function with normalization: + \integ H(a,v) d v = sqrt(pi) + + Two Hydrogen line profiles are computed externally by Kurucz + approximation (HLINOP) or by interpolation in Stehle's tables (HTABLE) + and are area normalized! + + Therefore the normalization factor Z=PI*e^2/(m*c) with speed + of light in cm/s. The net result is that Z is in cm^2/s !!! + + Other constants: K - Boltzmann's constant J/K, + M0 - unit atomic mass kg (Carbon 12 scale), + A0 - Bohr radius m + + Author: N.Piskunov + + C++ Version: October 26, 1994 + UPDATES: May 26, 1999 + Consistent interface to HLINOP (same as in SYNTH) + Jan 20, 2010 + Temperature dependent van der Waals if ALPHA and SIGMA are + available and reduced mass of perturbers by Paul Barklem + Aug 26, 2010 + Added calculations of continuum opacity and the source + function +*/ + + double HNUXXX, DDWL; + double OPCONB, OPCONR, OPCON, DNDOPL, DLDOPL, A, V, + XNELEC, XNATOM, H1FRC, HE1FRC, + ALINE, WLC, GQST, SHFT, VOIGT, TEMPER, + DOPL, ALINE1, CONWL5, HNUK, EHNUKT, XNLTE, SRC_cont, SRC_line; + double opcon[MOSIZE]; + short ion, ITAU; + int i_cont; + int LINE; + +// struct rusage r_usage; +// time_t t1; +// getrusage(0, &r_usage); +// t1=r_usage.ru_utime.tv_sec; + + CONWL5=exp(50.7649141-5.*log(WAVE)); + HNUK=1.43868e8/WAVE; + for(LINE=LINE_START; LINE<=LINE_FINISH; LINE++) ALMAX[LINE]=0.; + + CONTOP(WAVE, opcon); + for(ITAU=0; ITAU=Wlim_right[LINE]) continue; + if(AUTOION[LINE] && (GAMVW[LINE]<=0.0 || GAMQST[LINE]<=0.0)) continue; + WLC=WLCENT[LINE]; + + if(initNLTE) // NLTE correction + { + XNLTE=BNLTE_low[LINE][ITAU]/(EHNUKT-1. )* + (EHNUKT-BNLTE_upp[LINE][ITAU]/BNLTE_low[LINE][ITAU]); + SRC_line=CONWL5/ // NLTE source function for line + (BNLTE_low[LINE][ITAU]/BNLTE_upp[LINE][ITAU]*EHNUKT-1.); + } + + if(!strncmp(spname+8*LINE, "H ", 2)) // This is a hydrogen line + { + int NBLO, NBUP; double HNORM; + float temper, xnelec, h1frc, he1frc, dopl, aline1, aline2; + double wave, wlcent; + + NBLO=(int)(GAMQST[LINE]+0.1); + NBUP=(int)(GAMVW[LINE] +0.1); + + temper=TEMPER; + xnelec=XNE[ITAU]; + h1frc =H1FRACT[ITAU]; + he1frc=HE1FRACT[ITAU]; + wave =WAVE; + wlcent=WLCENT[LINE]; + dopl =VVOIGT[ITAU][LINE]; + hlinprof_(wave,wlcent,temper,xnelec,NBLO,NBUP, + h1frc,he1frc,dopl,aline1,PATH,&PATHLEN,&change_byte_order); +//if(wave==wlcent) printf("Computing H line: %g %g %g %d %d %g %g %g %g\n", +// temper,xnelec,wlcent,NBLO,NBUP,h1frc,he1frc,dopl,aline1); +// aline1=hlinop_(wave,NBLO,NBUP,wlcent,temper,xnelec, +// h1frc,he1frc,dopl)*CLIGHTcm; +//if(wave==wlcent) printf("Computing H line: %d %d %d %d %g\n",ITAU,LINE,NBLO,NBUP,aline1); +//if(wave==wlcent) printf("Computing H line: %g %g %g %d %d %g %g %g %g\n", +// temper,xnelec,wlcent,NBLO,NBUP,h1frc,he1frc,dopl,aline1); + ALINE1=aline1*LINEOP[ITAU][LINE]*wave*wave; + if(initNLTE) + { + ALINE1*=XNLTE; // NLTE correction to the line opacity + source_line[ITAU]+=ALINE1*SRC_line; + } +// if(fabs(wave-wlcent) < 0.01) +// { +// printf("Hline: %2d %12.5f %12.5e %12.5e %12.5e %12.5e %12.5e %12.5e %12.5e\n", +// ITAU,wave,aline1,aline2,xnelec, +// h1frc,he1frc,dopl,ALINE1); +// } + ALMAX[LINE]=ALINE1/OPCON; + } + else // Non-hydrogen line + { + double TR, TI, UR, UI, SAV, XX, YY, X1, Y1, X2, Y2, UU, VV; + + if(IDHEL[LINE]>0) + { + GAMHE(IDHEL[LINE], TEMPER, XNELEC, FRACT[ITAU][1], GQST, SHFT); + WLC=WLC+SHFT; + } + + A=AVOIGT[ITAU][LINE]; + V=(WAVE-WLC)*VVOIGT[ITAU][LINE]; + +/* VOIGT function calculation: Humlicek, J. 1982, J.Q.S.R.T. 27, 437 */ + + TR= A; + TI=-V; + UR=A*A-V*V; + UI=-2*A*V; + SAV=fabs(V)+A; + if(SAV>=15.) + { + UR=UR+0.5; + XX=max(A*A,V*V); + TR=TR/XX; + TI=TI/XX; + UR=UR/XX; + UI=UI/XX; + VOIGT=0.5641896*(TR*UR+TI*UI)/(UR*UR+UI*UI); + } + else if(SAV>=5.5) + { + X1=UR*0.5641896+1.410474; + Y1=UI*0.5641896; + XX=X1*TR-Y1*TI; + YY=X1*TI+Y1*TR; + X1=UR+3.; + Y1=UI; + UU=X1*UR-Y1*UI+0.75; + VV=X1*UI+Y1*UR; + VOIGT=(XX*UU+YY*VV)/(UU*UU+VV*VV); + } + else if(A>=0.195*fabs(V)-0.176) + { + X1=3.778987+TR*0.5642236; + Y1= TI*0.5642236; + X2=X1*TR-Y1*TI+11.96482; + Y2=X1*TI+Y1*TR; + X1=X2*TR-Y2*TI+20.20933; + Y1=X2*TI+Y2*TR; + XX=X1*TR-Y1*TI+16.4955; + YY=X1*TI+Y1*TR; + X1=TR+6.699398; + Y1=TI; + X2=X1*TR-Y1*TI+21.69274; + Y2=X1*TI+Y1*TR; + X1=X2*TR-Y2*TI+39.27121; + Y1=X2*TI+Y2*TR; + X2=X1*TR-Y1*TI+38.82363; + Y2=X1*TI+Y1*TR; + UU=X2*TR-Y2*TI+16.4955; + VV=X2*TI+Y2*TR; + VOIGT=(XX*UU+YY*VV)/(UU*UU+VV*VV); + } + else + { + X1=1.320522 -UR*0.56419; + Y1= -UI*0.56419; + X2=35.76683 -(X1*UR-Y1*UI); + Y2= -(X1*UI+Y1*UR); + X1=219.0313 -(X2*UR-Y2*UI); + Y1= -(X2*UI+Y2*UR); + X2=1540.787 -(X1*UR-Y1*UI); + Y2= -(X1*UI+Y1*UR); + X1=3321.9905-(X2*UR-Y2*UI); + Y1= -(X2*UI+Y2*UR); + X2=36183.31 -(X1*UR-Y1*UI); + Y2= -(X1*UI+Y1*UR); + XX=X2*TR-Y2*TI; + YY=X2*TI+Y2*TR; + X1=1.841439-UR; + Y1= -UI; + X2=61.57037-(X1*UR-Y1*UI); + Y2= -(X1*UI+Y1*UR); + X1=364.2191-(X2*UR-Y2*UI); + Y1= -(X2*UI+Y2*UR); + X2=2186.181-(X1*UR-Y1*UI); + Y2= -(X1*UI+Y1*UR); + X1=9022.228-(X2*UR-Y2*UI); + Y1= -(X2*UI+Y2*UR); + X2=24322.84-(X1*UR-Y1*UI); + Y2= -(X1*UI+Y1*UR); + UU=32066.6 -(X2*UR-Y2*UI); + VV= -(X2*UI+Y2*UR); + VOIGT=exp(UR)*cos(UI)-(XX*UU+YY*VV)/(UU*UU+VV*VV); + } + +/* Line absorption with the VOIGT function */ + + ALINE1=VOIGT*LINEOP[ITAU][LINE]; + if(initNLTE) + { + ALINE1*=XNLTE; // NLTE correction to the line opacity + source_line[ITAU]+=ALINE1*SRC_line; + } + if(ALINE1/OPCON>ALMAX[LINE]) ALMAX[LINE]=ALINE1/OPCON; + } + ALINE+=ALINE1; +// if(abs(V)<1.e-4) +// if(LINE==1&&fabs(V)<1.e-4) +// if(fabs(V)<1.e-4&&LINE>=54) +// { +// printf("%d %d %10.8g %10.8g %10.8g %10.8g %10.8g %10.8g\n" +// ,ITAU,NRHOX,WAVE,A,VVOIGT[LINE][ITAU],ALINE1/VOIGT,ALINE1,ALINE); +// } + } + +/* Compute total opacity */ + + if(MOTYPE>0) // RHOX model + { + XK[ITAU]=ALINE+OPCON; + XC[ITAU]=OPCON; +// printf("%d %d %g %g\n",ONE_LINE,ITAU, ALINE, OPCON); + } + else if(MOTYPE== 0) // TAU model + { + XK[ITAU]=(ALINE+OPCON)/COPSTD[ITAU]; + XC[ITAU]=OPCON/COPSTD[ITAU]; + } + else if(MOTYPE==-1) + { + XK[ITAU]=ALINE; + XC[ITAU]=OPCON; + } + if(initNLTE) source_line[ITAU]=(source_line[ITAU]+OPCON*SRC_cont)/(ALINE+OPCON); + } +// getrusage(0, &r_usage); +// t_op+=r_usage.ru_utime.tv_sec-t1; +} + +void OPMTRX1(double *XK, double *XC, double *source_line, + double *source_cont, int LINE) +{ +/* + THIS FUNCTION CALCULATES THE OPACITY OR OPACITY RATIO (OPACWL/OPACSTD) + PER GRAMM OF STELLAR MATER (CM**2/GM) PER ANGSTROEM AT DEPTH #IM + OF THE STANDARD MODEL DEPTH SCALE. WAVELENGTH IS TAKEN EITHER FROM + WAVE (ICODE=0) OR FROM EDGES OF SPECTRAL INTERVAL (ICODE=1,2). + + Author: N.Piskunov + + pi*e^2 + Line opacity is: ------ * gf * N_absorb * STIM * f(wl-wl0) + m*c + + where the line profile f(wl) is assumed to be nomalized so that: + + \integ f(wl-wl0) d wl = 1 + + This is true for Voigt, Hydrogen and (I hope) Fano profiles. + 1 + E.g., in case of Voigt profile f(wl-wl0)= -------------------- * H(a,v) + sqrt(pi)*del_nu_Dopp + where del_Dopp = DNDOPL is in Hz, + + where H(a,v) is the Voigt function with normalization: + \integ H(a,v) d v = sqrt(pi) + + Two Hydrogen line profiles are computed externally by Kurucz + approximation (HLINOP) or by interpolation in Stehle's tables (HTABLE) + and are area normalized! + + Therefore the normalization factor Z=PI*e^2/(m*c) with speed + of light in cm/s. The net result is that Z is in cm^2/s !!! + + Other constants: K - Boltzmann's constant J/K, + M0 - unit atomic mass kg (Carbon 12 scale), + A0 - Bohr radius m + + Author: N.Piskunov + + C++ Version: October 26, 1994 + UPDATES: May 26, 1999 + Consistent interface to HLINOP (same as in SYNTH) + Jan 20, 2010 + Temperature dependent van der Waals if ALPHA and SIGMA are + available and reduced mass of perturbers by Paul Barklem + Aug 26, 2010 + Added calculations of continuum opacity and the source + function +*/ + + double HNUXXX, DDWL; + double OPCONB, OPCONR, OPCON, DNDOPL, DLDOPL, A, V, + XNELEC, XNATOM, H1FRC, HE1FRC, + ALINE, WLC, GQST, SHFT, VOIGT, TEMPER, wave, wlcent, + DOPL, ALINE1, CONWL5, HNUK, EHNUKT, XNLTE, SRC_cont, SRC_line; + double opcon[MOSIZE]; + short ion, ITAU; + int i_cont; + +// struct rusage r_usage; +// time_t t1; +// getrusage(0, &r_usage); +// t1=r_usage.ru_utime.tv_sec; + + wave =WLCENT[LINE]; + wlcent=wave; + CONWL5=exp(50.7649141-5.*log(wave)); + HNUK=1.43868e8/wave; + + CONTOP(wave, opcon); + for(ITAU=0; ITAU0) + { + GAMHE(IDHEL[LINE], TEMPER, XNELEC, FRACT[ITAU][1], GQST, SHFT); + wlcent+=SHFT; + } + + A=AVOIGT[ITAU][LINE]; + +/* VOIGT function calculation: Humlicek, J. 1982, J.Q.S.R.T. 27, 437 */ + + UAV=A*A; + if(A>=15.) + W4=A*0.5641896/(0.5+UAV); + else if(A>=5.5) + W4=A*(1.410474+UAV*0.5641896)/(0.75+UAV*(3.+UAV)); + else if(A>=-0.176) + W4=(16.4955+A*(20.20933+A*(11.96482+ + A*(3.778987+A*0.5642236))))/(16.4955+ + A*(38.82363+A*(39.27121+ + A*(21.69274+A*(6.699398+A))))); + else + { + W4=A*(36183.31-UAV*(3321.9905-UAV*(1540.787- + UAV*(219.0313 -UAV*(35.76683- + UAV*(1.320522 -UAV*.56419)))))); + V4=(32066.6 -UAV*(24322.84-UAV*(9022.228-UAV*(2186.181-UAV* + (364.2191-UAV*(61.57037-UAV*(1.841439-UAV))))))); + W4=exp(UAV)-W4/V4; + } + VOIGT=W4; + +/* Line absorption with the VOIGT function */ + + ALINE1=VOIGT*LINEOP[ITAU][LINE]; + if(initNLTE) + { + ALINE1*=XNLTE; // NLTE correction to the line opacity + source_line[ITAU]=ALINE1*SRC_line; + } + ALINE=ALINE1; +// printf("%d %d %10.8g %10.8g %10.8g %10.8g\n" +// ,ITAU,NRHOX,wave,A,ALINE1/VOIGT,ALINE1); + } + +/* Compute total opacity */ + + if(MOTYPE>0) // RHOX model + { + XK[ITAU]=ALINE+OPCON; + XC[ITAU]=OPCON; +// printf("%d %d %g %g\n",LINE,ITAU, ALINE, OPCON); + } + else if(MOTYPE== 0) // TAU model + { + XK[ITAU]=(ALINE+OPCON)/COPSTD[ITAU]; + XC[ITAU]=OPCON/COPSTD[ITAU]; + } + else if(MOTYPE==-1) + { + XK[ITAU]=ALINE; + XC[ITAU]=OPCON; + } + if(initNLTE) source_line[ITAU]=(source_line[ITAU]+OPCON*SRC_cont)/(ALINE+OPCON); + } +// getrusage(0, &r_usage); +// t_op+=r_usage.ru_utime.tv_sec-t1; +} + +#undef Z +#undef PI4 +#undef K +#undef M0 +#undef A0 + + + +//void OPMTRX2(int LINE, double *XK, int PRINT) +void OPMTRX2(int LINE, double *XK) +{ +/* + THIS FUNCTION CALCULATES THE OPACITY OR OPACITY RATIO (OPACWL/OPACSTD) + PER GRAMM OF STELLAR MATER (CM**2/GM) PER ANGSTROEM AT DEPTH #IM + OF THE STANDARD MODEL DEPTH SCALE. WAVELENGTH IS THE CENTRAL + WAVELENGTH OF LINE "LINE". + + For comments and constants description see OPMTRX above. + + Author: N.Piskunov + + C++ Version: January 15, 1999 + LAST UPDATE: See OPMTRX above +*/ + +#define Z 0.026540045e0 +#define PI4 4.*PI +#define K 1.380658e-23 +#define M0 1.660540e-27 +#define A0 5.29177249e-11 + + double A, UAV, W4, V4, + XNELEC, XNATOM, ALINE, VOIGT, + TEMPER, DOPL; + short ITAU; + + for(ITAU=0; ITAU=15.) + W4=A*0.5641896/(0.5+UAV); + else if(A>=5.5) + W4=A*(1.410474+UAV*0.5641896)/(0.75+UAV*(3.+UAV)); + else if(A>=-0.176) + W4=(16.4955+A*(20.20933+A*(11.96482+ + A*(3.778987+A*0.5642236))))/(16.4955+ + A*(38.82363+A*(39.27121+ + A*(21.69274+A*(6.699398+A))))); + else + { + W4=A*(36183.31-UAV*(3321.9905-UAV*(1540.787- + UAV*(219.0313 -UAV*(35.76683- + UAV*(1.320522 -UAV*.56419)))))); + V4=(32066.6 -UAV*(24322.84-UAV*(9022.228-UAV*(2186.181-UAV* + (364.2191-UAV*(61.57037-UAV*(1.841439-UAV))))))); + W4=exp(UAV)-W4/V4; + } + VOIGT=W4; + +/* Line absorption with the VOIGT function */ + + ALINE=VOIGT*LINEOP[ITAU][LINE]*WLCENT[LINE]; +// if(PRINT) printf("LINE=%d, ITAU=%d, VVOIGT=%g, AVOIGT=%g, LINEOP[ITAU][LINE]=%g\n", +// LINE,ITAU,VOIGT,AVOIGT[ITAU][LINE],LINEOP[ITAU][LINE]); + } + } + +/* Compute total opacity */ + + if(MOTYPE>0) XK[ITAU]=ALINE; + else if(MOTYPE== 0) XK[ITAU]=ALINE/COPSTD[ITAU]; + else if(MOTYPE==-1) XK[ITAU]=ALINE; + } +} + +#undef Z +#undef PI4 +#undef K +#undef M0 +#undef A0 + +void GAMHE(short IND, double temp, double ANE, double ANP, + double &GAM, double &SHIFT) +{ +/* NEUTRAL HELIUM STARK BROADENING PARAMETERS + AFTER DIMITRIJEVIC AND SAHAL-BRECHOT, 1984, J.Q.S.R.T. 31, 301 + OR FREUDENSTEIN AND COOPER, 1978, AP.J. 224, 1079 (FOR C(IND)>0) +*/ + static double W[20][5]= +/* ELECTRONS T= 5000 10000 20000 40000 LAMBDA */ + {{ 5.990, 6.650, 6.610, 6.210, 3819.60}, + { 2.950, 3.130, 3.230, 3.300, 3867.50}, + {109.000, 94.400, 79.500, 65.700, 3871.79}, + { 0.142, 0.166, 0.182, 0.190, 3888.65}, + { 70.700, 60.700, 50.900, 41.900, 3926.53}, + { 1.540, 1.480, 1.400, 1.290, 3964.73}, + { 41.600, 50.500, 57.400, 65.800, 4009.27}, + { 1.320, 1.350, 1.380, 1.460, 4120.80}, + { 7.830, 8.750, 8.690, 8.040, 4143.76}, + { 5.830, 6.370, 6.820, 6.990, 4168.97}, + { 2.280, 2.320, 2.360, 2.430, 4437.55}, + { 2.470, 2.200, 1.910, 1.650, 4471.50}, + { 0.588, 0.620, 0.641, 0.659, 4713.20}, + { 2.600, 2.480, 2.240, 1.960, 4921.93}, + { 0.627, 0.597, 0.568, 0.532, 5015.68}, + { 1.050, 1.090, 1.110, 1.140, 5047.74}, + { 0.277, 0.298, 0.296, 0.293, 5875.70}, + { 0.714, 0.666, 0.602, 0.538, 6678.15}, + { 3.490, 3.630, 3.470, 3.190, 4026.20}, + { 4.970, 5.100, 4.810, 4.310, 4387.93}}; + static double V[20][4]= +/* PROTONS T= 5000 10000 20000 40000 */ + {{1.520, 4.540, 9.140, 10.200}, + {0.607, 0.710, 0.802, 0.901}, + {0.000, 0.000, 0.000, 0.000}, + {0.0396, 0.0434, 0.0476, 0.0526}, + {0.000, 0.000, 0.000, 0.000}, + {0.507, 0.585, 0.665, 0.762}, + {0.930, 1.710, 13.600, 27.200}, + {0.288, 0.325, 0.365, 0.410}, + {1.330, 6.800, 12.900, 14.300}, + {1.100, 1.370, 1.560, 1.760}, + {0.516, 0.579, 0.650, 0.730}, + {1.520, 1.730, 1.830, 1.630}, + {0.128, 0.143, 0.161, 0.181}, + {2.040, 2.740, 2.950, 2.740}, + {0.187, 0.210, 0.237, 0.270}, + {0.231, 0.260, 0.291, 0.327}, + {0.0591, 0.0650, 0.0719, 0.0799}, + {0.231, 0.260, 0.295, 0.339}, + {2.180, 3.760, 4.790, 4.560}, + {1.860, 5.320, 7.070, 7.150}}; + static double SHIFTE[20][4]= +/* Shifts due to electrons */ + {{-0.698, -0.558, -0.354, -0.216}, + { 1.800, 1.930, 1.810, 1.670}, + { 8.510, 5.340, 2.560, 1.560}, + { 0.075, 0.061, 0.049, 0.035}, + { 7.130, 4.270, 1.960, 0.560}, + {-0.459, -0.345, -0.249, -0.179}, + {10.400, 20.700, 29.700, 38.000}, + { 0.890, 0.931, 0.851, 0.677}, + { 0.924, 0.856, 0.775, 0.656}, + { 3.120, 3.430, 3.490, 3.500}, + { 1.690, 1.600, 1.270, 0.906}, + { 0.062, -0.064, -0.015, -0.006}, + { 0.409, 0.456, 0.439, 0.349}, + { 0.436, 0.368, 0.298, 0.221}, + {-0.236, -0.179, -0.132, -0.095}, + { 0.730, 0.745, 0.668, 0.528}, + {-0.073, -0.040, -0.012, -0.005}, + { 0.249, 0.222, 0.180, 0.144}, + {-0.425, -0.315, -0.209, -0.136}, + { 0.665, 0.558, 0.450, 0.336}}; + static double SHIFTP[20][4]= +/* Shifts due to protons */ + {{ 0.000, 0.055, 1.790, 6.100}, + { 0.243, 0.422, 0.579, 0.725}, + { 0.000, 0.000, 0.000, 0.000}, + { 0.028, 0.033, 0.039, 0.044}, + { 0.000, 0.000, 0.000, 0.000}, + {-0.232, -0.367, -0.488, -0.602}, + { 0.000, 0.000, 0.089, 4.630}, + { 0.170, 0.234, 0.294, 0.351}, + { 0.000, 0.028, 1.540, 6.750}, + { 0.280, 0.676, 1.030, 1.340}, + { 0.465, 0.532, 0.604, 0.684}, + { 1.350, 1.560, 1.840, 2.110}, + { 0.094, 0.117, 0.139, 0.161}, + { 0.261, 1.140, 2.010, 2.650}, + {-0.131, -0.164, -0.197, -0.231}, + { 0.158, 0.203, 0.246, 0.288}, + {-0.045, -0.052, -0.060, -0.069}, + { 0.171, 0.211, 0.250, 0.292}, + { 0.002, 0.544, 2.200, 3.680}, + { 0.001, 0.359, 2.770, 5.140}}; + static double C[20]={0.,0.,1.83e-4,0.,1.13e-4,0.,0.,0.,0.,0.,1.6e-4, + 0.,0.,0.,0.,0.,0.,0.,0.,0.}; + static double TT1=3.699, TT2=4., TT3=4.301, TT4=4.602; + double TLG, TJ, TJ0, TJ1, TJ2; + short J; + + if(W[IND][0]!=0.0) + { + +/* CUBIC INTERPOLATION OVER T=5000,10000,20000,40000 IN LOG SCALE */ + + TLG=log10(temp); + if(TLG<=TT3) + { + J=3; + TJ =(TT3-TT2)*(TT3-TT1)*(TT2-TT1); + TJ0=(TLG-TT1)*(TLG-TT2)*(TT2-TT1)/TJ; + TJ1=(TLG-TT1)*(TT3-TLG)*(TT3-TT1)/TJ; + TJ2=(TLG-TT2)*(TLG-TT3)*(TT3-TT2)/TJ; + } + else + { + J=4; + TJ =(TT4-TT3)*(TT4-TT2)*(TT3-TT2); + TJ0=(TLG-TT2)*(TLG-TT3)*(TT3-TT2)/TJ; + TJ1=(TLG-TT2)*(TT4-TLG)*(TT4-TT2)/TJ; + TJ2=(TLG-TT3)*(TLG-TT4)*(TT4-TT3)/TJ; + } + GAM=((TJ0*W[IND][J]+TJ1*W[IND][J-1]+TJ2*W[IND][J-2])*ANE + +(TJ0*V[IND][J]+TJ1*V[IND][J-1]+TJ2*V[IND][J-2])*ANP) + *1.884e3/(W[IND][4]*W[IND][4]); + if(GAM<0.) GAM=0.; + SHIFT=(TJ0*SHIFTE[IND][J]+TJ1*SHIFTE[IND][J-1]+TJ2*SHIFTE[IND][J-2])*(ANE/1.e16)+ + (TJ0*SHIFTP[IND][J]+TJ1*SHIFTP[IND][J-1]+TJ2*SHIFTP[IND][J-2])*(ANP/1.e16); + } + else + { + GAM=C[IND]*pow(temp,0.16667)*ANE; + SHIFT=0; + } +} + +double VACAIR(double W) +{ +// W IS VACUUM WAVELENGTH IN Angstroms + + double WAVEN; + + WAVEN=1.e8/W; WAVEN*=WAVEN; + return W/(1.00008342130+2406030.0/(1.30e10-WAVEN)+15997.0/(3.89e9-WAVEN)); +} diff --git a/src/sme/sme_synth_faster.cpp.current b/src/sme/sme_synth_faster.cpp.current new file mode 100644 index 0000000..3baf332 --- /dev/null +++ b/src/sme/sme_synth_faster.cpp.current @@ -0,0 +1,8196 @@ +#include +#include +#include +#include +#include +#include +#include "platform.h" +#include "sme_synth_faster.h" + +/* Constants */ + +#define MAX_OUT_LEN 511 +static char result[MAX_OUT_LEN + 1]; /* leave a space for a '\0' */ + +#define MAX_ELEM 100 +#define MOSIZE 288 +#define MUSIZE 77 + +#define PI 3.14159265358979e0 +#define SQRTPI 1.7724538509e0 +#define CLIGHT 2.99792458e18 +#define CLIGHTcm 2.99792458e10 + +#define pow10(x) exp(2.30258509299405e0 * (x)) +#define min(a, b) (((a) < (b)) ? (a) : (b)) +#define max(a, b) (((a) > (b)) ? (a) : (b)) +#define round(x) (x >= 0) ? (int)(x + 0.5) : (int)(x - 0.5) + +/* Useful data */ + +float ABUND[MAX_ELEM]; +float AMASS[MAX_ELEM] = {0., + 1.008, 4.003, 6.941, 9.012, 10.811, 12.011, 14.007, 15.999, + 18.998, 20.179, 22.990, 24.305, 26.982, 28.086, 30.974, 32.060, + 35.453, 39.948, 39.102, 40.080, 44.956, 47.900, 50.941, 51.996, + 54.938, 55.847, 58.933, 58.710, 63.546, 65.370, 69.720, 72.590, + 74.922, 78.960, 79.904, 83.800, 85.468, 87.620, 88.906, 91.220, + 92.906, 95.940, 98.906, 101.070, 102.905, 106.400, 107.868, 112.400, + 114.820, 118.690, 121.750, 127.600, 126.905, 131.300, 132.905, 137.340, + 138.906, 140.120, 140.908, 144.240, 146.000, 150.400, 151.960, 157.250, + 158.925, 162.500, 164.930, 167.260, 168.934, 170.040, 174.970, 178.490, + 180.948, 183.850, 186.200, 190.200, 192.200, 195.090, 196.967, 200.590, + 204.370, 207.190, 208.981, 210.000, 210.000, 222.000, 223.000, 226.025, + 227.000, 232.038, 230.040, 238.029, 237.048, 242.000, 242.000, 245.000, + 248.000, 252.000, 253.000}; +char ELEMEN[MAX_ELEM][3] = {" ", + "H ", "He", "Li", "Be", "B ", "C ", "N ", "O ", "F ", "Ne", + "Na", "Mg", "Al", "Si", "P ", "S ", "Cl", "Ar", "K ", "Ca", + "Sc", "Ti", "V ", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", + "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y ", "Zr", + "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", + "Sb", "Te", "I ", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", + "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", + "Lu", "Hf", "Ta", "W ", "Re", "Os", "Ir", "Pt", "Au", "Hg", + "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", + "Pa", "U ", "Np", "Pu", "Am", "Cm", "Bk", "Cs", "Es"}; + +/* Global static variables and arrays */ + +short IFOP[20]; +double **ATOTAL; +short NRHOX, NRHOX_allocated; + +/* IMPORTANT NOTE + + The internal notation for the model mode is inconsistent with + the krz convention (in the krz 0 is RHOX and 1 is TAU): + + MOTYPE==0 means depth scale is "Tau", plane-parralel + MOTYPE==1 means depth scale is "Rhox", plane-parralel + MOTYPE==3 means depth scale is "RhoX", spherical + MOTYPE==-1 fake value used with the call to OPMTRX get just + just the line opacities +*/ +short MOTYPE; + +double TEFF, GRAV, WLSTD, RADIUS; +int NumberSpectralSegments, NLINES, NWAVE_C = 0, *INDX_C = NULL; +double WFIRST, WLAST; +int N_SPLIST, IXH1, IXH2, IXH2mol, IXH2pl, IXHMIN, + IXHE1, IXHE2, IXHE3, IXC1, IXAL1, IXSI1, IXSI2, IXCA1, + IXMG1, IXMG2, IXCA2, IXN1, IXFE1, IXO1, IXCH, IXNH, IXOH; + +/* Global pointers for dynamically allocated arrays */ + +double RHOX[MOSIZE], T[MOSIZE], XNE[MOSIZE], XNA[MOSIZE], + RHO[MOSIZE], VTURB[MOSIZE], RAD_ATMO[MOSIZE]; +double XNA_eos[MOSIZE], XNE_eos[MOSIZE], RHO_eos[MOSIZE]; +double AHYD[MOSIZE], AH2P[MOSIZE], AHMIN[MOSIZE], SIGH[MOSIZE], + AHE1[MOSIZE], AHE2[MOSIZE], AHEMIN[MOSIZE], + SIGHE[MOSIZE], ACOOL[MOSIZE], ALUKE[MOSIZE], + AHOT[MOSIZE], SIGEL[MOSIZE], SIGH2[MOSIZE]; +double TKEV[MOSIZE], TK[MOSIZE], HKT[MOSIZE], TLOG[MOSIZE]; +double FREQ, FREQLG, EHVKT[MOSIZE], STIM[MOSIZE], BNU[MOSIZE]; +float H1FRACT[MOSIZE], HE1FRACT[MOSIZE], H2molFRACT[MOSIZE]; +double COPBLU[MOSIZE], COPRED[MOSIZE], COPSTD[MOSIZE]; + +double *YABUND, *XMASS, *EXCUP, *ENU4, *ENL4; +double *LINEOP[MOSIZE], *AVOIGT[MOSIZE], *VVOIGT[MOSIZE]; +double LTE_b[MOSIZE]; +double **BNLTE_low, **BNLTE_upp; +int allocated_NLTE_lines = 0; +float **FRACT = NULL, **PARTITION_FUNCTIONS = NULL, + *POTION = NULL, *MOLWEIGHT = NULL; +short *MARK = NULL, *AUTOION = NULL, *IDHEL = NULL; +int *ION = NULL, *ANSTEE = NULL; +double *WLCENT = NULL, *EXCIT = NULL, *GF = NULL, + *GAMRAD = NULL, *GAMQST = NULL, *GAMVW = NULL, *ALMAX = NULL, + *Wlim_left = NULL, *Wlim_right = NULL, VW_scale; +char *SPLIST = NULL, *spname = NULL; +int *SPINDEX = NULL; +int change_byte_order = 0; + +// These are technically constants but need to be variable for the Fortran call +char PATH[512] = DATA_DIR; +int PATHLEN = strlen(PATH); + +/* Default OK response */ + +const char OK_response = '\0'; + +/* Consistency flags */ + +short flagMODEL, flagWLRANGE, flagABUND, flagLINELIST, + flagIONIZ, flagCONTIN, lineOPACITIES = 0, flagH2broad = 0, + initNLTE = 0, *flagNLTE; + +short debug_print; + +/* Timing variables */ +time_t t_op = 0, t_rt = 0, t_tot = 0; + +/* FREE macro to avoid freeing empty pointers + The second version below can be used to trace any attempts to + to do such a terrible thing! */ + +//#define CALLOC(ptr, varlen, vartype) \ +// if(ptr!=NULL) \ +// { \ +// printf("Attempt to re-allocate %s line #%d\n", #ptr, __LINE__); \ +// exit(99); \ +// } \ +// ptr=(vartype*)calloc(varlen, sizeof(vartype)); + +//#define FREE(ptr) \ +// if(ptr!=NULL) \ +// { \ +// free((char *)ptr); ptr=NULL; \ +// } \ +// else \ +// { \ +// printf("Attempt to free unallocated variable %s at line #%d\n", #ptr, __LINE__); \ +// exit(98); \ +// } + +#define CALLOC(ptr, varlen, vartype) ptr = (vartype *)calloc(varlen, sizeof(vartype)) + +#define FREE(ptr) \ + if (ptr != NULL) \ + { \ + free((char *)ptr); \ + ptr = NULL; \ + } + +/* Modules */ + +void ALAM(double *); +void CONTOP(double, double *); +void HOP(double *, int, int); +void H2PLOP(double *, int, int); +void HMINOP(double *, int, int); +void HMINOP_old(double *, int, int); +void HRAYOP(double *, int); +void HE1OP(double *, int, int); +void HE1OP_new(double *, int, int); +void HE2OP(double *, int, int); +void HEMIOP(double *, int); +void HERAOP(double *, int); +void COOLOP(double *); +double C1OP(int), MG1OP(int), AL1OP(int), SI1OP(int), FE1OP(int); +double C1OP_new(int), MG1OP_new(int); +double N1OP(int), O1OP(int), MG2OP(int), SI2OP(int), CA2OP(int); + +void LUKEOP(double *); +void HOTOP(double *); +void ELECOP(double *); +void H2RAOP(double *, int); +int RKINTS(double *, int, double, double, double *, double *, double *, + int, int &, double *, short); +int RKINTS_sph(double rhox[][2 * MOSIZE], int, int NRHOXs[], double, double, + double *, double *, double *, int, int &, + double *, short, int grazing[]); +double FCINTG(double, double, double *); +void TBINTG(int, double *, double *, double *, double *); +void TBINTG_sph(int, double *, double *, double *, double *, int); +void CENTERINTG(double *, int, int, double *, double *); +void LINEOPAC(int); +void OPMTRX(double, double *, double *, double *, double *, int, int); +void OPMTRXn(double, double *, double *, double *); +void OPMTRX1(int, double *); +void GAMHE(short, double, double, double, double &, double &); +double HFNM(int, int); +double VCSE1F(double); +double VACAIR(double); +double SOFBET(double, double, int, int); + +/* EOS FORTRAN routines */ + +extern "C" void xsaha_(int &, float &, float &, float &, int &, float *, + double *, int &); +extern "C" int eqcount_(char[][3], char *, int *, int &, int &, int &, int, int); +extern "C" int eqlist_(float *, char[][3], char *, int *, int *, char *, int &, + int &, int &, int &, int, int, int); + +extern "C" void eqstat_(int &, float &, float &, float &, float *, char[][3], + float *, int &, int *, char *, float *, float *, float *, + float *, int &, int &, float &, float &, float &, int &, + int, int); +extern "C" void eqpf_(float &, float &, float &, float *, char[][3], + float *, int &, char *, int &, float *, int, int); + +/* H-lines FORTRAN routines */ + +extern "C" float hlinop_(double &, int &, int &, double &, float &, float &, + float &, float &, float &); +extern "C" void hlinprof_(double &, double &, float &, float &, int &, int &, + float &, float &, float &, float &, char *, int *, + int *); + +/* Code */ + +char *ByteSwap(char *s, int n) +{ + char c; + int i, j; + + for (i = 0, j = n - 1; i < n / 2; i++, j--) + { + c = s[i]; + s[i] = s[j]; + s[j] = c; + } + return s; +} + +char *Terminator(char *s, int len) +{ + static char tmpstore[128]; + strncpy(tmpstore, s, min(len, 127)); + tmpstore[127] = '\0'; + return tmpstore; +} + +char *strtrim(char *s) +{ + int i, j, l = strlen(s); + for (i = 0; i < l; i++) + if (!isspace(s[i])) + break; + for (j = l - 1; j >= i; j--) + if (isspace(s[j])) + s[j] = '\0'; + return s + i; +} + +int compress(char *target, char *source) +{ + /* + This funcion copies string "source" to string "target" elliminating + all white spaces (space, tab, NL). All other characters are moved to + the left, so normally "target" has the same or smaller length than + source. + "compress" returns the length of the compressed string. + + Author: N.Piskunov + + LAST UPDATE: October 24, 1994 + C++ Version: October 25, 1994 + */ + int s = 0, t = 0; + do + if (!isspace(source[s])) + target[t++] = source[s]; + while (source[s++] != '\0'); + return t - 1; +} + +extern "C" int SME_DLL GetNLINES() +{ + return NLINES; +} + +extern "C" short SME_DLL GetNRHOX() +{ + return NRHOX; +} + +extern "C" char *SME_DLL GetSPNAME() +{ + return spname; +} + +extern "C" char const *SME_DLL SMELibraryVersion(int n, void *arg[]) /* Return SME library version */ +{ + sprintf(result, "SME Library version: %s, %s", VERSION, PLATFORM); + return result; +} + +extern "C" char const *SME_DLL GetDataFiles(int n, void *arg[]) /* Return SME library version */ +{ + sprintf(result, "%s;%s;%s;%s;%s", DATAFILE_FE, DATAFILE_NH, DATAFILE_STEHLE, DATAFILE_VCS, DATAFILE_BPO); + return result; +} + +extern "C" char const *SME_DLL GetLibraryPath(int n, void *arg[]) +{ + sprintf(result, "%s", PATH); + return result; +} + +/* + Set SME library datafile location + If smelib was installed using make install the default location should point to the data files already +*/ +extern "C" char const *SME_DLL SetLibraryPath(int n, void *arg[]) +{ + PATHLEN = 0; + if (n == 1) + { + PATHLEN = (*(IDL_STRING *)arg[0]).slen; + strncpy(PATH, (*(IDL_STRING *)arg[0]).s, PATHLEN); /* Copy path to the Hydrogen line data files */ + PATH[PATHLEN] = '\0'; + change_byte_order = 1; + change_byte_order = (*((char *)(&change_byte_order))) ? 0 : 1; /* Check if big-endian than need to change byte order */ + return &OK_response; + } + strcpy(result, "No path was specified"); + return result; +} + +extern "C" char const *SME_DLL InputWaveRange(int n, void *arg[]) /* Read in Wavelength range */ +{ + int i; + + if (n < 2) + { + strcpy(result, "Only one argument found"); + return result; + } + if (flagWLRANGE) + { + if (fabs(WFIRST - *(double *)arg[0]) < 1.e-3 && + fabs(WLAST - *(double *)arg[1]) < 1.e-3) + return &OK_response; + } + WFIRST = *(double *)arg[0]; + WLAST = *(double *)arg[1]; + if (WFIRST >= WLAST || WFIRST <= 0.0 || WLAST <= 0.) + { + flagWLRANGE = 0; + strcpy(result, "Wrong wavelength range"); + return result; + } + else + { + flagWLRANGE = 1; + flagCONTIN = 0; + return &OK_response; + } +} + +extern "C" char const *SME_DLL SetVWscale(int n, void *arg[]) /* Set van der Waals scaling factor */ +{ + if (n < 1) + { + strcpy(result, "Not enough arguments"); + return result; + } + VW_scale = *(double *)arg[0]; + VW_scale = fabs(VW_scale); + return &OK_response; +} + +extern "C" char const *SME_DLL SetH2broad(int n, void *arg[]) /* Set flag for H2 molecule */ +{ + flagH2broad = 1; + return &OK_response; +} + +extern "C" char const *SME_DLL ClearH2broad(int n, void *arg[]) /* Clear flag for H2 molecule */ +{ + flagH2broad = 0; + return &OK_response; +} + +extern "C" char const *SME_DLL InputLineList(int n, void *arg[]) /* Read in line list */ +{ + short l; + int LINE, i; + IDL_STRING *a0; + double GFLOG, GRLG10, GSLG10, GWLG10, + *a1, *a2, *a3, *a4, *a5, *a6, *a7, *a8; + /* + NLINES - NUMBERS OF SPECTRAL LINES; + For each line: + ION - IONIZATION STAGE (1 - neutral, 2 - single ion, etc.) + WLCENT - UNSHIFTED CENTRAL WAVELENGTH (Angstroems); + EXCIT - LOW LEVEL EXCITATION POTENTIAL IN eV; + GFLOG - log(GF); + GAMRAD - RADIATION DAMPING (C1); + GAMQST - QUADRATIC STARK DUMPING (C4); + GAMVW - VAN DER WAALS DUMPING (C6); + */ + if (n < 2) + { + strcpy(result, "Not enough arguments"); + return result; + } + if (flagLINELIST) + { + if (spname != NULL) + FREE(spname); + if (SPINDEX != NULL) + FREE(SPINDEX); + if (ION != NULL) + FREE(ION); + if (MARK != NULL) + FREE(MARK); + if (AUTOION != NULL) + FREE(AUTOION); + if (WLCENT != NULL) + FREE(WLCENT); + if (EXCIT != NULL) + FREE(EXCIT); + if (GF != NULL) + FREE(GF); + if (GAMRAD != NULL) + FREE(GAMRAD); + if (GAMQST != NULL) + FREE(GAMQST); + if (GAMVW != NULL) + FREE(GAMVW); + if (ANSTEE != NULL) + FREE(ANSTEE); + if (IDHEL != NULL) + FREE(IDHEL); + if (ALMAX != NULL) + FREE(ALMAX); + if (Wlim_left != NULL) + FREE(Wlim_left); + if (Wlim_right != NULL) + FREE(Wlim_right); + flagLINELIST = 0; + } + + if (lineOPACITIES) + { + for (i = 0; i < NRHOX; i++) + { + if (LINEOP[i] != NULL) + FREE(LINEOP[i]); + if (AVOIGT[i] != NULL) + FREE(AVOIGT[i]); + if (VVOIGT[i] != NULL) + FREE(VVOIGT[i]); + } + lineOPACITIES = 0; + } + + NLINES = *(int *)arg[0]; + if (NLINES < 1) + { + flagLINELIST = 0; + strcpy(result, "No line list"); + return result; + } + + a3 = (double *)arg[2]; /* Setup pointers to line parameters */ + a3 += 2 * NLINES; + for (LINE = 0; LINE < NLINES - 1; LINE++) + { + if (a3[LINE] > a3[LINE + 1]) /* Check that central wavelength are monotoneously increasing */ + { + flagLINELIST = 0; + strcpy(result, "Line list is not sorted in wavelength ascending order"); + return result; + } + } + + CALLOC(spname, NLINES * 8, char); + CALLOC(SPINDEX, NLINES, int); + CALLOC(ION, NLINES, int); + CALLOC(MARK, NLINES, short); + CALLOC(AUTOION, NLINES, short); + CALLOC(WLCENT, NLINES, double); + CALLOC(EXCIT, NLINES, double); + CALLOC(GF, NLINES, double); + CALLOC(GAMRAD, NLINES, double); + CALLOC(GAMQST, NLINES, double); + CALLOC(GAMVW, NLINES, double); + CALLOC(ANSTEE, NLINES, int); + CALLOC(IDHEL, NLINES, short); + CALLOC(ALMAX, NLINES, double); + CALLOC(Wlim_left, NLINES, double); + CALLOC(Wlim_right, NLINES, double); + + if (Wlim_right == NULL) + { + if (spname != NULL) + { + FREE(spname); + } + if (SPINDEX != NULL) + FREE(SPINDEX); + if (ION != NULL) + FREE(ION); + if (MARK != NULL) + FREE(MARK); + if (AUTOION != NULL) + FREE(AUTOION); + if (WLCENT != NULL) + FREE(WLCENT); + if (EXCIT != NULL) + FREE(EXCIT); + if (GF != NULL) + FREE(GF); + if (GAMRAD != NULL) + FREE(GAMRAD); + if (GAMQST != NULL) + FREE(GAMQST); + if (GAMVW != NULL) + FREE(GAMVW); + if (ANSTEE != NULL) + FREE(ANSTEE); + if (IDHEL != NULL) + FREE(IDHEL); + if (ALMAX != NULL) + FREE(ALMAX); + if (Wlim_left != NULL) + FREE(Wlim_left); + if (Wlim_right != NULL) + FREE(Wlim_right); + flagLINELIST = 0; + strcpy(result, "Not enough memory"); + return result; + } + + a0 = (IDL_STRING *)arg[1]; /* Pointer to the list of species */ + a1 = (double *)arg[2]; /* Setup pointers to line parameters */ + a2 = a1 + NLINES; + a3 = a2 + NLINES; + a4 = a3 + NLINES; + a5 = a4 + NLINES; + a6 = a5 + NLINES; + a7 = a6 + NLINES; + a8 = a7 + NLINES; + + VW_scale = 1; + for (LINE = 0; LINE < NLINES; LINE++) + { + /* spname will be passed to FORTRAN, so no trailing zero's, fixed length + padded with spaces instead */ + memcpy(spname + 8 * LINE, a0[LINE].s, a0[LINE].slen); + if (a0[LINE].slen < 8) + for (l = a0[LINE].slen; l < 8; l++) + spname[8 * LINE + l] = ' '; + // ION[LINE] =(int)a2[LINE]; /* Ionization */ + for (l = 0; l < a0[LINE].slen; l++) + if (*(a0[LINE].s + l) == ' ') + break; + ION[LINE] = (l == a0[LINE].slen) ? 1 : atoi(a0[LINE].s + l + 1); + WLCENT[LINE] = a3[LINE]; /* Central wavelength */ + EXCIT[LINE] = a4[LINE]; /* Excitation */ + GFLOG = a5[LINE]; /* Oscillator strength */ + GAMRAD[LINE] = a6[LINE]; /* Radiative damping */ + GAMQST[LINE] = a7[LINE]; /* Stark damping */ + GAMVW[LINE] = a8[LINE]; /* Van der Waals damping */ + MARK[LINE] = -1; /* Initialize line flag */ + Wlim_left[LINE] = WLCENT[LINE] - 150.; /* Initialize line contribution limits */ + Wlim_right[LINE] = WLCENT[LINE] + 150.; + + if (EXCIT[LINE] > 100.) + EXCIT[LINE] = EXCIT[LINE] / 8065.544; + if (GAMRAD[LINE] < 20. && GAMRAD[LINE] > 0.) + GAMRAD[LINE] = pow10(GAMRAD[LINE]); + GRLG10 = 0.; + if (GAMRAD[LINE] > 0.) + GRLG10 = log10(GAMRAD[LINE]); + if (strncmp(spname + 8 * LINE, "H 1", 3)) /* Non-Hydrogen line */ + { + if (GAMQST[LINE] < 0.) + GAMQST[LINE] = pow10(GAMQST[LINE]); + GSLG10 = 0.; + if (GAMQST[LINE] > 0.) + GSLG10 = log10(GAMQST[LINE]); + if (GAMVW[LINE] < 0.) + { + GAMVW[LINE] = pow10(GAMVW[LINE]); + GWLG10 = 0.; + if (GAMVW[LINE] > 0.) + GWLG10 = log10(GAMVW[LINE]); + ANSTEE[LINE] = 0; + } + else if (GAMVW[LINE] > 10.) + { + GWLG10 = 0.; + ANSTEE[LINE] = 1; + } + else + { + // GAMVW between 0 and 10 + ANSTEE[LINE] = 0; + } + } + else /* For hydrogen lines GAMQST & GAMVW have special meaning */ + { + int nLO, nUP; + nLO = GSLG10 = GAMQST[LINE]; + nUP = GWLG10 = GAMVW[LINE]; + if (nUP <= nLO || nLO <= 0) // Incorrect Hydrogen line format. Ignore it. + { + printf("SME will not compute H I line at %g A because energy level numbers are incorrect:\n", + WLCENT[LINE]); + printf("n_lower=%d, n_upper=%d\n", nLO, nUP); + MARK[LINE] = 2; + } + } + + GF[LINE] = pow10(GFLOG); + } + flagLINELIST = 1; + return &OK_response; +} + +extern "C" char const *SME_DLL OutputLineList(int n, void *arg[]) /* Return line list */ +{ + int LINE, Nlines; + double *a1; + /* + NLINES - NUMBERS OF SPECTRAL LINES; + For each line: + GAMRAD - RADIATION DAMPING (C1); + GAMQST - QUADRATIC STARK DUMPING (C4); + GAMVW - VAN DER WAALS DUMPING (C6); +*/ + + if (n < 2) + { + strcpy(result, "Not enough arguments"); + return result; + } + if (!flagLINELIST) + { + strcpy(result, "No line list"); + return result; + } + Nlines = *(int *)arg[0]; + if (NLINES < 1) + { + flagLINELIST = 0; + strcpy(result, "No line list"); + return result; + } + a1 = (double *)arg[1]; + + for (LINE = 0; LINE < min(Nlines, NLINES); LINE++) + { + a1[6 * LINE] = WLCENT[LINE]; + a1[6 * LINE + 1] = GF[LINE]; + a1[6 * LINE + 2] = EXCIT[LINE]; + a1[6 * LINE + 3] = (GAMRAD[LINE] > 0.) ? log10(GAMRAD[LINE]) : 0.; /* Radiative damping */ + if (strncmp(spname + 8 * LINE, "H ", 2)) /* Non-Hydrogen line */ + { + a1[6 * LINE + 4] = (GAMQST[LINE] > 0.) ? log10(GAMQST[LINE]) : 0.; /* Stark damping */ + a1[6 * LINE + 5] = (GAMVW[LINE] > 0. && + GAMVW[LINE] < 5.) + ? log10(GAMVW[LINE]) + : GAMVW[LINE]; /* Van der Waals damping */ + } + else /* Hydrogen line */ + { + a1[6 * LINE + 4] = GAMQST[LINE]; /* Stark damping */ + a1[6 * LINE + 5] = GAMVW[LINE]; /* Van der Waals damping */ + } + } + return &OK_response; +} + +extern "C" char const *SME_DLL UpdateLineList(int n, void *arg[]) /* Change line list parameters */ +{ + static char ERRMES[60]; + char tmpname[8]; + short LINE, NUPDTE, *INDEX; + double GFLOG, GRLG10, GSLG10, GWLG10, + *a1, *a2, *a3, *a4, *a5, *a6, *a7, *a8; + IDL_STRING *a0; + /* + NUPDTE - NUMBERS OF SPECTRAL LINES; + INDEX - ARRAY OF INDICES IN EXISTING LINE LIST; + For each line: + ION - IONIZATION STAGE (1 - neutral) + WLCENT - UNSHIFTED CENTRAL WAVELENGTH (ANGSTREMS); + EXCIT - LOW LEVEL EXCITATION POTENTIAL IN EV; + GFLOG - log(GF); + GAMRAD - RADIATION DAMPING (C1); + GAMQST - QUADRATIC STARK DUMPING (C4); + GAMVW - VAN DER WAALS DUMPING (C6). +*/ + + if (n < 4) + { + strcpy(result, "Not enough arguments"); + return result; + } + if (!flagLINELIST) + { + strcpy(result, "Line list was not set. Cannot update."); + return result; + } + NUPDTE = *(short *)arg[0]; + if (NUPDTE < 1) + return &OK_response; + + a0 = (IDL_STRING *)arg[1]; /* Setup pointers for species */ + a1 = (double *)arg[2]; /* Setup pointers to line parameters */ + a2 = a1 + NUPDTE; + a3 = a2 + NUPDTE; + a4 = a3 + NUPDTE; + a5 = a4 + NUPDTE; + a6 = a5 + NUPDTE; + a7 = a6 + NUPDTE; + a8 = a7 + NUPDTE; + INDEX = (short *)arg[3]; + for (LINE = 0; LINE < NUPDTE; LINE++) + { + double WW, EXC; + short i, l; + + i = INDEX[LINE]; + if (i < 0 || i >= NLINES) + { + strcpy(result, "Replacement index is out of range"); + return result; + } + + /* spname will be passed to FORTRAN, so no trailing + zero's, fixed length padded with spaces instead */ + + memcpy(tmpname, a0[LINE].s, a0[LINE].slen); + if (a0[LINE].slen < 8) + for (l = a0[LINE].slen; l < 8; l++) + tmpname[l] = ' '; + WW = a3[LINE]; /* Wavelength */ + EXC = a4[LINE]; + if (EXC > 100.) + EXC /= 8065.544; /* Excitation */ + + /* Make sure we are talking about the same line. + Check species name and excitation potential */ + + if (strncmp(spname + 8 * i, tmpname, 8) || fabs(EXC - EXCIT[i]) > 0.005) + { + sprintf(ERRMES, "Attempt to replace line %d with another line", i); + printf("Subst: %10.4f, '%s', %f, %f\n", WW, tmpname, EXC, a5[LINE]); + printf("Orig: %10.4f, '%4s', %f, %f\n", WLCENT[i], spname + 8 * i, EXCIT[i], + log10(GF[i])); + return ERRMES; + } + + WLCENT[i] = WW; + GFLOG = a5[LINE]; + GAMRAD[i] = a6[LINE]; + GAMQST[i] = a7[LINE]; + GAMVW[i] = a8[LINE]; + if (GAMRAD[i] < 20. && GAMRAD[i] > 0.) + GAMRAD[i] = pow10(GAMRAD[i]); + GRLG10 = 0.; + if (GAMRAD[i] > 0.) + GRLG10 = log10(GAMRAD[i]); + if (strncmp(spname + 8 * i, "H ", 2)) /* Non-Hydrogen line */ + { + if (GAMQST[i] < 0.) + GAMQST[i] = pow10(GAMQST[i]); + GSLG10 = 0.; + if (GAMQST[i] > 0.) + GSLG10 = log10(GAMQST[i]); + if (GAMVW[i] < 0.) + GAMVW[i] = pow10(GAMVW[i]); + GWLG10 = 0.; + if (GAMVW[i] > 0.) + GWLG10 = log10(GAMVW[i]); + } + else /* For hydrogen lines this parameters have special meaning */ + { + GSLG10 = GAMQST[i]; + GWLG10 = GAMVW[i]; + } + GF[i] = pow10(GFLOG); + MARK[i] = -1; /* Mark line for is unknown in terms of opacity contribution */ + Wlim_left[i] = max(WLCENT[i] - 1000., 0.); /* Initialize line contribution limits */ + Wlim_right[i] = min(WLCENT[i] + 1000., 20000000.); + } + return &OK_response; +} + +extern "C" char const *SME_DLL InputModel(int n, void *arg[]) /* Read in model atmosphere */ +{ + int IM, im, i, arg_offset; + short *ifop, l; + char motype[5]; + IDL_STRING *s; + double TAU, DTAU1, DTAU2; + double *a1, *a2, *a3, *a4, *a5, *a6, *a7; + int L; + + if (n < 12) + { + strcpy(result, "Not enough arguments"); + return result; + } + + // Free invalidated arrays + if (lineOPACITIES) + { + for (L = 0; L < NRHOX; L++) + { + FREE(LINEOP[L]); + FREE(AVOIGT[L]); + FREE(VVOIGT[L]); + } + } + + flagMODEL = 0; + flagCONTIN = 0; + lineOPACITIES = 0; + + NRHOX = *(short *)arg[0]; + if (NRHOX > MOSIZE) + { + sprintf(result, "SME library supports atmospheric model with maximum %d depth layers", MOSIZE); + return result; + } + + TEFF = *(double *)arg[1]; + GRAV = *(double *)arg[2]; + WLSTD = *(double *)arg[3]; + + s = (IDL_STRING *)arg[4]; + l = min(4, s->slen); + strncpy(motype, s->s, l); + motype[l] = 0; + for (i = 0; i < strlen(motype); i++) + motype[i] = toupper(motype[i]); + + // Adding provision for spherical models + if (!strncmp(motype, "TAU", 3)) + { + MOTYPE = 0; + arg_offset = 0; + RADIUS = -1.; + } + else if (!strncmp(motype, "RHOX", 4)) + { + MOTYPE = 1; + arg_offset = 0; + RADIUS = -1.; + } + else if (!strncmp(motype, "SPH", 3)) + { + MOTYPE = 3; + arg_offset = 1; + RADIUS = *(double *)arg[5]; + } + else + { + printf("ERROR: MOTYPE not recognized, got: %s", motype); + } + + ifop = (short *)arg[5 + arg_offset]; + for (i = 0; i < 20; i++) + IFOP[i] = ifop[i]; + + // Allocate space for the line opacities and Voigt parameters + if (!lineOPACITIES) + { + for (L = 0; L < NRHOX; L++) + { + CALLOC(LINEOP[L], NLINES, double); + CALLOC(AVOIGT[L], NLINES, double); + CALLOC(VVOIGT[L], NLINES, double); + } + lineOPACITIES = 1; + } + + a1 = (double *)arg[6 + arg_offset]; + a2 = (double *)arg[7 + arg_offset]; + a3 = (double *)arg[8 + arg_offset]; + a4 = (double *)arg[9 + arg_offset]; + a5 = (double *)arg[10 + arg_offset]; + a6 = (double *)arg[11 + arg_offset]; + if (MOTYPE == 3) + a7 = (double *)arg[12 + arg_offset]; + + for (IM = im = 0; IM < NRHOX; im++, IM++) /* Copy model on the original grid */ + { /* Intermediate points are found */ + RHOX[IM] = a1[im]; /* by iterpolation */ + T[IM] = a2[im]; + XNE[IM] = a3[im]; + XNA[IM] = a4[im]; + RHO[IM] = a5[im]; + VTURB[IM] = a6[im]; + if (MOTYPE == 3) + RAD_ATMO[IM] = a7[im]; + } + + for (IM = 0; IM < NRHOX; IM++) + { + TKEV[IM] = 8.6171e-5 * T[IM]; // Temperature in eV + TK[IM] = 1.38054e-16 * T[IM]; // Temperature times Boltzmann factor kT + // NP changed the value of the Planck constant from 6.6256e-27 in the line below 22-Jan-2018 + HKT[IM] = 6.6261e-27 / TK[IM]; // Plank constant divided by kT h/kT (h is in erg*s) + TLOG[IM] = log(T[IM]); + } + flagMODEL = 1; + return &OK_response; +} + +extern "C" char const *SME_DLL InputDepartureCoefficients(int n, void *arg[]) +{ + /* Reads in NLTE b's for one transition at a time. The calling sequence + requires a pointer to a double array of the size 2*NRHOX and an integer + with the transition number. The logic of handling NLTE is the following: + + 1) The first call is detected using a global static flag initNBLTE. + At this moment we set the "default" departure coefficients LTE_b to 1, + allocate the the vector of pointer the size of the line list and set them + all to default and allocate the vector of flags flagNLTE all set to 0 (false) + 2) The initialization flag (initNLTE) is set to true + 3) The BNLTE_low and BNLTE_upp corresponding to the specified line are allocated + NRHOX memory and the input array is copied there. The corresponding flagNLTE + is set to 1 (true) + 4) Subsequent calls to the routine may allocate memory to other pointers or reset + already existing once. In this case memory is reallocated to avoid leaks if + NRHOX changes + 5) There no need to reset NLTE system in a given run, only in the end of calculations + */ + int im, line; + double *b; + + if (n < 2) // We assume that the caller will provide 2*NRHOX element array, so + // be careful on the IDL side. The other argument is the line number. + { + strcpy(result, "No arguments found"); + return result; + } + if (!flagMODEL) + { + strcpy(result, "Model atmosphere must be set before departure coefficients"); + return result; + } + if (!flagLINELIST) + { + strcpy(result, "Line list must be set before departure coefficients"); + return result; + } + + if (!initNLTE) // Initialize the departure arrays for the first time + { + for (im = 0; im < MOSIZE; im++) + LTE_b[im] = 1.; // Initialize the default LTE b's + + CALLOC(BNLTE_low, NLINES, double *); + CALLOC(BNLTE_upp, NLINES, double *); + CALLOC(flagNLTE, NLINES, short); + for (line = 0; line < NLINES; line++) // Set all lines to LTE first + { + BNLTE_low[line] = LTE_b; + BNLTE_upp[line] = LTE_b; + flagNLTE[line] = 0; + } + allocated_NLTE_lines = NLINES; + initNLTE = 1; + } // End of initialization + + b = (double *)arg[0]; + line = *(int *)arg[1]; + + if (line < 0 || line >= allocated_NLTE_lines) + { + strcpy(result, "Attempt to set departure coefficients for non-existing transition"); + return result; + } + + if (flagNLTE[line]) + { + FREE(BNLTE_low[line]); + FREE(BNLTE_upp[line]); + } + + CALLOC(BNLTE_low[line], NRHOX, double); // Allocate departure coefficient arrays + CALLOC(BNLTE_upp[line], NRHOX, double); + + for (im = 0; im < NRHOX; im++) // Copy departure coefficients + { + BNLTE_low[line][im] = *b++; + BNLTE_upp[line][im] = *b++; + } + flagNLTE[line] = 1; + + return &OK_response; +} + +extern "C" char const *SME_DLL GetDepartureCoefficients(int n, void *arg[]) /* Get NLTE b's for specific line */ +{ + int im; + int nrhox, line; + double *b; + + if (n < 3) // Check if arguments are present + { + strcpy(result, "Requires an array pointer, its length and line number"); + return result; + } + + if (!initNLTE) + { + strcpy(result, "NLTE mode was not initialized. No departure coefficients available."); + return result; + } + + line = *(int *)arg[2]; + if (line < 0 || line >= NLINES) + { + strcpy(result, "Attempt to set departure coefficients for non-existing transition"); + return result; + } + + b = (double *)arg[0]; + nrhox = *(int *)arg[1]; + + if (flagNLTE[line]) + { + for (im = 0; im < min(nrhox, NRHOX); im++) + { + *b++ = BNLTE_low[line][im]; + *b++ = BNLTE_upp[line][im]; + } + } + else + { + for (im = 0; im < min(nrhox, NRHOX); im++) + { + *b++ = 1.e0; + *b++ = 1.e0; + } + } + + return &OK_response; +} + +extern "C" char const *SME_DLL GetNLTEflags(int n, void *arg[]) /* Get NLTE flag for every line */ +{ + int nlines, line; + short *b; + + if (n < 2) // Check if arguments are present + { + strcpy(result, "GetNLTELines: Requires an array pointer and its length"); + return result; + } + + b = (short *)arg[0]; + nlines = *(int *)arg[1]; + + if (!initNLTE) + { + for (line = 0; line < min(nlines, NLINES); line++) + { + b[line] = 0; + } + return &OK_response; + ; + } + + for (line = 0; line < min(nlines, NLINES); line++) + { + b[line] = flagNLTE[line]; + } + + return &OK_response; +} + +extern "C" char const *SME_DLL ResetDepartureCoefficients(int n, void *arg[]) /* Reset LTE */ +{ + int line; + + if (!initNLTE) + return &OK_response; + + for (line = 0; line < allocated_NLTE_lines; line++) + { + if (flagNLTE[line]) + { + FREE(BNLTE_low[line]); + FREE(BNLTE_upp[line]); + } + } + FREE(flagNLTE); + FREE(BNLTE_low); + FREE(BNLTE_upp); + allocated_NLTE_lines = 0; + initNLTE = 0; + + return &OK_response; +} + +extern "C" char const *SME_DLL InputAbund(int n, void *arg[]) /* Read in abundances */ +{ + int i; + double *a; + + if (n < 1) + { + strcpy(result, "Not enough arguments"); + return result; + } + a = (double *)arg[0]; + for (i = 1; i < MAX_ELEM; i++) + { + ABUND[i] = (a[i - 1] >= 0.) ? a[i - 1] : pow10(a[i - 1]); + } + flagABUND = 1; + flagCONTIN = 0; + return &OK_response; +} + +extern "C" char const *SME_DLL Opacity(int n, void *arg[]) /* Calculate opacities */ +{ + short i, nrhox; + double *a1, *a2, *a3; + + if (n > 0) + { + if ((MOTYPE != 0 && n < 3) || + (MOTYPE == 0 && n < 4)) + { + strcpy(result, "Opacity: Not enough arguments"); + return result; + } + } + if (!flagMODEL) + { + strcpy(result, "Model atmosphere not set"); + return result; + } + if (!flagWLRANGE) + { + strcpy(result, "Wavelength interval was not specified"); + return result; + } + if (!flagABUND) + { + strcpy(result, "Abundances were not set"); + return result; + } + + if (!flagIONIZ) + { + strcpy(result, "Molecular-ionization equilibrium was not computed"); + return result; + } + flagCONTIN = 0; + + // Continuous opacity at the red edge + + CONTOP(WLAST, COPRED); + + if (MOTYPE == 0) + CONTOP(WLSTD, COPSTD); // Compute special opacity vector + + // Continuous opacity at the blue edge + + CONTOP(WFIRST, COPBLU); + + if (n >= 3) + { + i = *(short *)arg[0]; /* Length of IDL arrays */ + nrhox = min(NRHOX, i); + a1 = (double *)arg[1]; + a2 = (double *)arg[2]; + if (MOTYPE == 0) + a3 = (double *)arg[3]; + for (i = 0; i < nrhox; i++) + { + a1[i] = COPBLU[i]; + a2[i] = COPRED[i]; + if (n >= 4 && MOTYPE == 0) + a3[i] = COPSTD[i]; + } + } + + flagCONTIN = 1; + return &OK_response; +} + +void CONTOP(double WLCONT, double *opacity) +{ + /* This subroutine computes the continuous opacity vector for one + or two wavelengths. + + AUTHOR: N.Piskunov + + LAST UPDATE: January 12, 1992 + + IF MOTYPE!= 0 - Kurucz type model with RHOX as depth scale + == 0 - Depth parameter is TAUSTD + + WLCONT - continuum wavelength + opacity - depth array of continuous opacity +*/ + double FREQ15; + int j; + + FREQ = 2.997925e18 / WLCONT; + FREQLG = log(FREQ); + for (j = 0; j < NRHOX; j++) + { + EHVKT[j] = exp(-FREQ * HKT[j]); + FREQ15 = FREQ * 1.e-15; + STIM[j] = 1. - EHVKT[j]; + BNU[j] = 1.47439e-2 * FREQ15 * FREQ15 * FREQ15 * EHVKT[j] / STIM[j]; + } + ALAM(opacity); +} + +void ALAM(double *opacity) +{ + /* THIS SUBROUTINE COMPUTES CONTINUOUS OPACITY USING + KURUCZ's ATLAS-9 SUBROUTINES. + */ + int J; + + /* CLEAR OPACITY ACCUMULATORS */ + + for (J = 0; J < NRHOX; J++) + { + AHYD[J] = 0; + AH2P[J] = 0; + AHMIN[J] = 0; + SIGH[J] = 0; + AHE1[J] = 0; + AHE2[J] = 0; + AHEMIN[J] = 0; + SIGHE[J] = 0; + ACOOL[J] = 0; + ALUKE[J] = 0; + AHOT[J] = 0; + SIGEL[J] = 0; + SIGH2[J] = 0; + } + + if (IFOP[0] == 1) + HOP(AHYD, IXH1, IXH2); + if (IFOP[1] == 1) + H2PLOP(AH2P, IXH1, IXH2); + if (IFOP[2] == 1) + HMINOP(AHMIN, IXH1, IXHMIN); + if (IFOP[3] == 1) + HRAYOP(SIGH, IXH1); + if (IFOP[4] == 1) + HE1OP_new(AHE1, IXHE1, IXHE2); + if (IFOP[5] == 1) + HE2OP(AHE2, IXHE2, IXHE3); + if (IFOP[6] == 1) + HEMIOP(AHEMIN, IXHE1); + if (IFOP[7] == 1) + HERAOP(SIGHE, IXHE1); + if (IFOP[8] == 1) + COOLOP(ACOOL); + if (IFOP[9] == 1) + LUKEOP(ALUKE); + if (IFOP[10] == 1) + HOTOP(AHOT); + if (IFOP[11] == 1) + ELECOP(SIGEL); + if (IFOP[12] == 1) + H2RAOP(SIGH2, IXH2mol); + + /* CALCULATE THE TOTAL CONTINUOUS OPACITY */ + + for (J = 0; J < NRHOX; J++) + { + opacity[J] = AHYD[J] + AH2P[J] + AHMIN[J] + SIGH[J] + AHE1[J] + AHE2[J] + + AHEMIN[J] + SIGHE[J] + ACOOL[J] + ALUKE[J] + AHOT[J] + SIGEL[J] + + SIGH2[J]; + } + return; +} + +double SEATON(double FREQ0, double XSECT, double POWER, double A) +{ + return XSECT * (A + (1. - A) * (FREQ0 / FREQ)) * + pow(sqrt(FREQ0 / FREQ), floor(2. * POWER + 0.01)); +} + +double COULBF1S(double FREQ, double Z) +{ + static int kw = 72, mion = 1006; + static double GAUNT1S[151] = + { + 0.7973, 0.8094, 0.8212, 0.8328, 0.8439, 0.8548, 0.8653, 0.8754, 0.8852, + 0.8946, 0.9035, 0.9120, 0.9201, 0.9278, 0.9351, 0.9420, 0.9484, 0.9544, + 0.9601, 0.9653, 0.9702, 0.9745, 0.9785, 0.9820, 0.9852, 0.9879, 0.9903, + 0.9922, 0.9938, 0.9949, 0.9957, 0.9960, 0.9960, 0.9957, 0.9949, 0.9938, + 0.9923, 0.9905, 0.9884, 0.9859, 0.9832, 0.9801, 0.9767, 0.9730, 0.9688, + 0.9645, 0.9598, 0.9550, 0.9499, 0.9445, 0.9389, 0.9330, 0.9269, 0.9206, + 0.9140, 0.9071, 0.9001, 0.8930, 0.8856, 0.8781, 0.8705, 0.8627, 0.8546, + 0.8464, 0.8381, 0.8298, 0.8213, 0.8128, 0.8042, 0.7954, 0.7866, 0.7777, + 0.7685, 0.7593, 0.7502, 0.7410, 0.7318, 0.7226, 0.7134, 0.7042, 0.6951, + 0.6859, 0.6767, 0.6675, 0.6584, 0.6492, 0.6401, 0.6310, 0.6219, 0.6129, + 0.6039, 0.5948, 0.5859, 0.5769, 0.5680, 0.5590, 0.5502, 0.5413, 0.5324, + 0.5236, 0.5148, 0.5063, 0.4979, 0.4896, 0.4814, 0.4733, 0.4652, 0.4572, + 0.4493, 0.4415, 0.4337, 0.4261, 0.4185, 0.4110, 0.4035, 0.3962, 0.3889, + 0.3818, 0.3749, 0.3680, 0.3611, 0.3544, 0.3478, 0.3413, 0.3348, 0.3285, + 0.3222, 0.3160, 0.3099, 0.3039, 0.2980, 0.2923, 0.2866, 0.2810, 0.2755, + 0.2701, 0.2648, 0.2595, 0.2544, 0.2493, 0.2443, 0.2394, 0.2345, 0.2298, + 0.2251, 0.2205, 0.2160, 0.2115, 0.2072, 0.2029, 0.1987}; + double coulbf1s, elog; + int I; + + coulbf1s = 0.; + if (FREQ / (Z * Z) < 3.28805e15) + return 0.; + elog = log10(FREQ / (Z * Z) / 3.28805e15); + I = (int)(elog / 0.02); + I = max(min(I, 149), 0); + coulbf1s = GAUNT1S[I] + (GAUNT1S[I + 1] - GAUNT1S[I]) / 0.02 * (elog - I * 0.02); + return coulbf1s; +} + +void LINTER(double XOLD[], double YOLD[], int NOLD, + double XNEW[], double YNEW[], int NNEW) +{ // Assuning sorted in XOLD ind XNEW ascending order + int IOLD, INEW; + + IOLD = 1; + for (INEW = 0; INEW < NNEW; INEW++) + { + while (XNEW[INEW] >= XOLD[IOLD]) + { + if (IOLD == NOLD - 1) + break; + IOLD++; + } + YNEW[INEW] = YOLD[IOLD - 1] + (YOLD[IOLD] - YOLD[IOLD - 1]) / + (XOLD[IOLD] - XOLD[IOLD - 1]) * + (XNEW[INEW] - XOLD[IOLD - 1]); + } + return; +} + +int MAP1(double XOLD[], double FOLD[], int NOLD, + double XNEW[], double FNEW[], int NNEW) +{ + int L, L1, L2, LL, K; + double A, B, C, D, CBAC, CFOR, BBAC, BFOR, ABAC, AFOR, WT; + + L = 1; + LL = -1; + CFOR = BFOR = AFOR = 0.; + for (K = 0; K < NNEW; K++) + { + while (L < NOLD) + { + if (XNEW[K] < XOLD[L]) + break; + L++; + } + if (L == LL) + { + FNEW[K] = A + (B + C * XNEW[K]) * XNEW[K]; + continue; + } + if (L == NOLD) + { + L = min(NOLD - 1, L); + C = 0.; + B = (FOLD[L] - FOLD[L - 1]) / (XOLD[L] - XOLD[L - 1]); + A = FOLD[L] - XOLD[L] * B; + LL = L; + FNEW[K] = A + (B + C * XNEW[K]) * XNEW[K]; + continue; + } + if (L > 2) + { + L1 = L - 1; + if (L <= LL + 1 && (L != 2 || L != 3)) + { + CBAC = CFOR; + BBAC = BFOR; + ABAC = AFOR; + } + else + { + L2 = L - 2; + D = (FOLD[L1] - FOLD[L2]) / (XOLD[L1] - XOLD[L2]); + CBAC = FOLD[L] / ((XOLD[L] - XOLD[L1]) * (XOLD[L] - XOLD[L2])) + + (FOLD[L2] / (XOLD[L] - XOLD[L2]) - FOLD[L1] / (XOLD[L] - XOLD[L1])) / + (XOLD[L1] - XOLD[L2]); + BBAC = D - (XOLD[L1] + XOLD[L2]) * CBAC; + ABAC = FOLD[L2] - XOLD[L2] * D + XOLD[L1] * XOLD[L2] * CBAC; + } + if (L == NOLD) + { + C = CBAC; + B = BBAC; + A = ABAC; + LL = L; + FNEW[K] = A + (B + C * XNEW[K]) * XNEW[K]; + continue; + } + D = (FOLD[L] - FOLD[L1]) / (XOLD[L] - XOLD[L1]); + CFOR = FOLD[L + 1] / ((XOLD[L + 1] - XOLD[L]) * (XOLD[L + 1] - XOLD[L1])) + + (FOLD[L1] / (XOLD[L + 1] - XOLD[L1]) - FOLD[L] / (XOLD[L + 1] - XOLD[L])) / + (XOLD[L] - XOLD[L1]); + BFOR = D - (XOLD[L] + XOLD[L1]) * CFOR; + AFOR = FOLD[L1] - XOLD[L1] * D + XOLD[L] * XOLD[L1] * CFOR; + WT = 0.; + if (fabs(CFOR) != 0.) + WT = fabs(CFOR) / (fabs(CFOR) + fabs(CBAC)); + A = AFOR + WT * (ABAC - AFOR); + B = BFOR + WT * (BBAC - BFOR); + C = CFOR + WT * (CBAC - CFOR); + LL = L; + FNEW[K] = A + (B + C * XNEW[K]) * XNEW[K]; + } + else + { + L = min(NOLD - 1, L); + C = 0.; + B = (FOLD[L] - FOLD[L - 1]) / (XOLD[L] - XOLD[L - 1]); + A = FOLD[L] - XOLD[L] * B; + LL = L; + FNEW[K] = A + (B + C * XNEW[K]) * XNEW[K]; + } + } + return LL - 1; +} + +double XKARZAS(double FREQ, double ZEFF2, int N, int L) +{ + // Karzas, W.J. and Latter, R. 1961, ApJS 6, 167-212. + static float XN[15][29] = + {{-30.274422, -29.048572, -28.181067, -26.962272, -25.437868, // X1 + -24.444170, -23.404269, -22.248421, -21.454163, -20.858944, + -20.390346, -19.694283, -19.200905, -18.835387, -18.556686, + -18.339364, -18.168213, -18.030238, -17.826632, -17.633456, + -17.461067, -17.322353, -17.245241, -17.223162, -17.211266, + -17.204840, -17.202587, -17.200999, -17.199715}, + {-31.779474, -30.553459, -29.685827, -28.466543, -26.940432, // X2 + -25.943993, -24.898608, -23.729491, -22.917021, -22.298979, + -21.803393, -21.042629, -20.473370, -20.025469, -19.660029, + -19.355246, -19.098003, -18.876442, -18.517855, -18.127425, + -17.714170, -17.308930, -17.038908, -16.953361, -16.905447, + -16.879127, -16.869826, -16.863085, -16.857754}, + {-32.659912, -31.433874, -30.566210, -29.346836, -27.820290, // X3 + -26.823453, -25.777089, -24.605440, -23.789519, -23.167057, + -22.666147, -21.891933, -21.306393, -20.839041, -20.451712, + -20.122889, -19.840361, -19.591597, -19.176587, -18.699419, + -18.149566, -17.533628, -17.049033, -16.875774, -16.773227, + -16.714935, -16.693926, -16.678663, -16.666369}, + {-33.284599, -32.058554, -31.190879, -29.971473, -28.444826, // X4 + -27.447836, -26.401066, -25.228582, -24.411413, -23.787317, + -23.284581, -22.505775, -21.914353, -21.439606, -21.044235, + -20.705972, -20.413135, -20.153596, -19.714525, -19.197426, + -18.576241, -17.824248, -17.155428, -16.887819, -16.719154, + -16.619216, -16.582315, -16.555295, -16.533276}, + {-33.769146, -32.543097, -31.675417, -30.455996, -28.929303, // X5 + -27.932243, -26.885239, -25.712408, -24.894628, -24.269941, + -23.766226, -22.985245, -22.390846, -21.912586, -21.513577, + -21.170761, -20.873304, -20.608270, -20.156957, -19.619181, + -18.958075, -18.121143, -17.308727, -16.951892, -16.712503, + -16.563827, -16.507488, -16.465627, -16.431184}, + {-34.165051, -32.939000, -32.071317, -30.851888, -29.325169, // X6 + -28.328071, -27.280986, -26.107892, -25.289843, -24.664705, + -24.160564, -23.378190, -22.782394, -22.302428, -21.901012, + -21.555896, -21.255472, -20.987585, -20.529803, -19.979782, + -19.295022, -18.402541, -17.482757, -17.047424, -16.737838, + -16.536084, -16.457331, -16.397931, -16.348398}, + {-34.499784, -33.273731, -32.406047, -31.186614, -29.659879, // X7 + -28.662758, -27.615624, -26.442410, -25.624138, -24.998790, + -24.494343, -23.711394, -23.114332, -22.633333, -22.230699, + -21.884181, -21.582185, -21.312152, -20.849982, -20.292819, + -19.593097, -18.663739, -17.663648, -17.161477, -16.785637, + -16.528798, -16.425342, -16.345983, -16.278790}, + {-34.789743, -33.563690, -32.696004, -31.476568, -29.949823, // X8 + -28.952576, -27.905521, -26.732230, -25.913849, -25.288312, + -24.783697, -24.000359, -23.402741, -22.921064, -22.517235, + -22.169801, -21.866776, -21.595595, -21.130798, -20.568503, + -19.858590, -18.903358, -17.843146, -17.285660, -16.849210, + -16.537235, -16.407454, -16.306014, -16.218699}, + {-35.045505, -33.819451, -32.951765, -31.732326, -30.205575, // X9 + -29.208318, -28.161241, -26.987832, -26.169441, -25.543807, + -25.039029, -24.255440, -23.657439, -23.175297, -22.770919, + -22.422852, -22.118723, -21.846749, -21.380133, -20.814545, + -20.097359, -19.123314, -18.017622, -17.414518, -16.923750, + -16.558183, -16.401026, -16.275647, -16.165911}, + {-35.274293, -34.048238, -33.180551, -31.961111, -30.434355, // X10 + -29.437090, -28.389998, -27.216550, -26.398051, -25.772354, + -25.267495, -24.483312, -23.885464, -23.402587, -22.997820, + -22.649302, -22.344664, -22.072514, -21.604193, -21.035827, + -20.313639, -19.326284, -18.184568, -17.544349, -17.005732, + -16.588554, -16.403642, -16.253350, -16.118795}, + {-35.481256, -34.255201, -33.387514, -32.168073, -30.641313, // X11 + -29.644043, -28.596939, -27.423463, -26.604924, -25.979176, + -25.474255, -24.689915, -24.091864, -23.608739, -23.203681, + -22.854826, -22.549810, -22.276842, -21.807547, -21.237407, + -20.511071, -19.513620, -18.342986, -17.672186, -17.092253, + -16.625647, -16.412652, -16.237373, -16.076228}, + {-35.670198, -34.444144, -33.576456, -32.357014, -30.830251, // X12 + -29.832977, -28.785864, -27.612367, -26.793798, -26.168012, + -25.663043, -24.878583, -24.280378, -23.797065, -23.391784, + -23.042673, -22.737368, -22.464078, -21.994040, -21.422148, + -20.692935, -19.687256, -18.494545, -17.795069, -17.182159, + -16.669643, -16.429381, -16.227310, -16.037494}, + {-35.844009, -34.617954, -33.750266, -32.530823, -31.004058, // X13 + -30.006781, -28.959661, -27.786148, -26.967555, -26.341739, + -25.836687, -25.051753, -24.453445, -23.969994, -23.564544, + -23.215236, -22.909707, -22.636559, -22.165546, -21.592592, + -20.861125, -19.849269, -18.640363, -17.921966, -17.273191, + -16.719020, -16.451969, -16.222218, -16.001878}, + {-36.004932, -34.778877, -33.911189, -32.691746, -31.164979, // X14 + -30.167699, -29.120574, -27.947047, -27.128436, -26.502596, + -25.997515, -25.212506, -24.614103, -24.130536, -23.724949, + -23.375482, -23.069774, -22.796032, -22.324557, -21.750758, + -21.017491, -20.000677, -18.777116, -18.041065, -17.364348, + -16.772813, -16.479089, -16.221551, -15.968930}, + {-36.154748, -34.928693, -34.061005, -32.841561, -31.314793, // X15 + -30.317511, -29.270382, -28.096844, -27.278218, -26.652358, + -26.147254, -25.362186, -24.763705, -24.280044, -23.874346, + -23.524751, -23.218899, -22.944996, -22.473148, -21.898667, + -21.163944, -20.143099, -18.907170, -18.155759, -17.454858, + -16.827663, -16.509932, -16.224591, -15.938340}}; + static float FREQN[15][29] = { + {19.516982, 19.164810, 18.915052, 18.563043, 18.120083, // FREQ1 + 17.828904, 17.521260, 17.174377, 16.931912, 16.747387, + 16.600083, 16.377277, 16.215909, 16.094200, 15.999955, + 15.925518, 15.866216, 15.817969, 15.745954, 15.676626, + 15.613849, 15.562692, 15.533972, 15.525713, 15.521260, + 15.518864, 15.518023, 15.517421, 15.516939}, + {19.516949, 19.164737, 18.914922, 18.562750, 18.119270, // FREQ2 + 17.827313, 17.518023, 17.167149, 16.919200, 16.727792, + 16.572317, 16.329852, 16.145327, 15.998094, 15.876964, + 15.775097, 15.688665, 15.613849, 15.492095, 15.358548, + 15.215909, 15.074566, 14.979337, 14.948961, 14.931912, + 14.922531, 14.919200, 14.916804, 14.914879}, + {19.516943, 19.164723, 18.914898, 18.562696, 18.119119, // FREQ3 + 17.827018, 17.517421, 17.165797, 16.916804, 16.724064, + 16.566974, 16.320472, 16.130898, 15.977703, 15.849803, + 15.740463, 15.646019, 15.562696, 15.423010, 15.261631, + 15.074579, 14.863704, 14.696235, 14.635934, 14.600123, + 14.579728, 14.572359, 14.567017, 14.562696}, + {19.516941, 19.164719, 18.914889, 18.562677, 18.119066, // FREQ4 + 17.826915, 17.517210, 17.165323, 16.915963, 16.722752, + 16.565089, 16.317140, 16.125732, 15.970333, 15.839881, + 15.727658, 15.630046, 15.543267, 15.395977, 15.221861, + 15.011789, 14.756488, 14.527662, 14.435545, 14.377277, + 14.342650, 14.329852, 14.320471, 14.312819}, + {19.516940, 19.164717, 18.914886, 18.562668, 18.119042, // FREQ5 + 17.826867, 17.517112, 17.165103, 16.915573, 16.722143, + 16.564213, 16.315589, 16.123320, 15.966880, 15.835211, + 15.721601, 15.622449, 15.533972, 15.382871, 15.202143, + 14.979337, 14.696203, 14.420029, 14.298047, 14.215909, + 14.164752, 14.145327, 14.130897, 14.118999}, + {19.516940, 19.164715, 18.914883, 18.562663, 18.119029, // FREQ6 + 17.826841, 17.517059, 17.164984, 16.915361, 16.721812, + 16.563737, 16.314744, 16.122004, 15.964992, 15.832652, + 15.718275, 15.618265, 15.528838, 15.375583, 15.191044, + 14.960636, 14.659571, 14.348026, 14.199875, 14.094175, + 14.025088, 13.998063, 13.977668, 13.960636}, + {19.516939, 19.164715, 18.914882, 18.562661, 18.119021, // FREQ7 + 17.826825, 17.517027, 17.164912, 16.915233, 16.721612, + 16.563450, 16.314234, 16.121209, 15.963850, 15.831103, + 15.716257, 15.615723, 15.525712, 15.371128, 15.184212, + 14.948958, 14.635891, 14.298034, 14.127792, 13.999929, + 13.912303, 13.876929, 13.849764, 13.826742}, + {19.516939, 19.164714, 18.914881, 18.562659, 18.119016, // FREQ8 + 17.826815, 17.517006, 17.164865, 16.915150, 16.721482, + 16.563263, 16.313903, 16.120692, 15.963107, 15.830094, + 15.714942, 15.614066, 15.523672, 15.368212, 15.179720, + 14.941207, 14.619801, 14.262209, 14.073663, 13.925602, + 13.819464, 13.775217, 13.740590, 13.710759}, + {19.516939, 19.164714, 18.914881, 18.562657, 18.119012, // FREQ9 + 17.826808, 17.516992, 17.164833, 16.915093, 16.721394, + 16.563135, 16.313676, 16.120337, 15.962597, 15.829401, + 15.714039, 15.612925, 15.522267, 15.366202, 15.176613, + 14.935812, 14.608414, 14.235819, 14.032225, 13.866132, + 13.741981, 13.688539, 13.645876, 13.608454}, + {19.516939, 19.164714, 18.914880, 18.562657, 18.119009, // FREQ10 + 17.826803, 17.516982, 17.164810, 16.915052, 16.721330, + 16.563043, 16.313513, 16.120083, 15.962231, 15.828904, + 15.713391, 15.612108, 15.521260, 15.364758, 15.174377, + 14.931912, 14.600083, 14.215909, 13.999955, 13.817969, + 13.676626, 13.613849, 13.562692, 13.516939}, + {19.516939, 19.164713, 18.914880, 18.562656, 18.119008, // FREQ11 + 17.826799, 17.516974, 17.164793, 16.915022, 16.721283, + 16.562976, 16.313392, 16.119895, 15.961961, 15.828537, + 15.712911, 15.611502, 15.520513, 15.363687, 15.172715, + 14.929003, 14.593814, 14.200566, 13.974434, 13.778545, + 13.621032, 13.548931, 13.488931, 13.434153}, + {19.516939, 19.164713, 18.914880, 18.562655, 18.119006, // FREQ12 + 17.826796, 17.516969, 17.164780, 16.914999, 16.721247, + 16.562924, 16.313301, 16.119752, 15.961755, 15.828257, + 15.712546, 15.611041, 15.519944, 15.362870, 15.171447, + 14.926778, 14.588984, 14.188523, 13.953966, 13.745966, + 13.573403, 13.492115, 13.423028, 13.358576}, + {19.516939, 19.164713, 18.914880, 18.562655, 18.119005, // FREQ13 + 17.826794, 17.516964, 17.164770, 16.914981, 16.721219, + 16.562884, 16.313230, 16.119641, 15.961595, 15.828039, + 15.712262, 15.610681, 15.519501, 15.362233, 15.170457, + 14.925038, 14.585188, 14.178914, 13.937343, 13.718804, + 13.532347, 13.442104, 13.363780, 13.289052}, + {19.516939, 19.164713, 18.914879, 18.562655, 18.119004, // FREQ14 + 17.826792, 17.516961, 17.164762, 16.914967, 16.721197, + 16.562852, 16.313173, 16.119552, 15.961468, 15.827866, + 15.712036, 15.610396, 15.519149, 15.361728, 15.169670, + 14.923652, 14.582152, 14.171135, 13.923684, 13.695974, + 13.496762, 13.397869, 13.310243, 13.224682}, + {19.516939, 19.164713, 18.914879, 18.562654, 18.119003, // FREQ15 + 17.826791, 17.516958, 17.164756, 16.914956, 16.721179, + 16.562826, 16.313127, 16.119481, 15.961365, 15.827726, + 15.711854, 15.610166, 15.518864, 15.361319, 15.169034, + 14.922532, 14.579688, 14.164756, 13.912343, 13.676639, + 13.465764, 13.358576, 13.261657, 13.164756}}; + static float XL[6][6][29] = { + {{-30.274422, -29.048572, -28.181067, -26.962272, -25.437868, // X1s + -24.444170, -23.404269, -22.248421, -21.454163, -20.858944, + -20.390346, -19.694283, -19.200905, -18.835387, -18.556686, + -18.339364, -18.168213, -18.030238, -17.826632, -17.633456, + -17.461067, -17.322353, -17.245241, -17.223162, -17.211266, + -17.204840, -17.202587, -17.200999, -17.199715}, + {-31.177414, -29.951530, -29.083850, -27.864712, -26.339031, // X2s + -25.343652, -24.299685, -23.134693, -22.327692, -21.716473, + -21.228927, -20.487480, -19.941059, -19.517455, -19.178033, + -18.899376, -18.668043, -18.471683, -18.160149, -17.830286, + -17.492277, -17.172499, -16.965517, -16.901255, -16.865263, + -16.845632, -16.838714, -16.833696, -16.829681}, + {-31.705705, -30.479739, -29.612265, -28.392746, -26.866974, // X3s + -25.871133, -24.826672, -23.659806, -22.850344, -22.235989, + -21.744734, -20.993964, -20.435725, -19.998364, -19.643303, + -19.347420, -19.097776, -18.881962, -18.529746, -18.137370, + -17.701228, -17.231454, -16.873769, -16.748412, -16.674666, + -16.633129, -16.617776, -16.606984, -16.598091}, + {-32.080641, -30.854674, -29.986801, -28.767697, -27.241693, // X4s + -26.245685, -25.200974, -24.033538, -23.223063, -22.607845, + -22.115266, -21.360872, -20.798453, -20.355878, -19.995174, + -19.692644, -19.435600, -19.211713, -18.841933, -18.420428, + -17.932110, -17.363567, -16.873130, -16.680219, -16.559751, + -16.488746, -16.462241, -16.443053, -16.427763}, + {-32.371142, -31.145245, -30.277611, -29.058332, -27.532386, // X5s + -26.536299, -25.491539, -24.323724, -23.512880, -22.897091, + -22.403960, -21.648140, -21.083702, -20.638728, -20.275002, + -19.969127, -19.708598, -19.480857, -19.102318, -18.665521, + -18.148008, -17.516456, -16.921283, -16.663742, -16.492247, + -16.386117, -16.345903, -16.316173, -16.291778}, + {-32.608820, -31.382756, -30.515126, -29.295866, -27.769793, // X6s + -26.773814, -25.728819, -24.560932, -23.750086, -23.133811, + -22.640288, -21.883631, -21.318035, -20.871913, -20.506426, + -20.198858, -19.936428, -19.706400, -19.322760, -18.877373, + -18.342274, -17.669792, -16.995256, -16.680122, -16.457336, + -16.312694, -16.256489, -16.214113, -16.178612}}, + {{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {-35.779538, -34.184208, -33.083933, -31.512708, -29.543604, // X2p + -28.256123, -26.903279, -25.387738, -24.333408, -23.531477, + -22.889415, -21.907557, -21.178842, -20.610306, -20.152156, + -19.774043, -19.458248, -19.189136, -18.759267, -18.299831, + -17.823327, -17.365980, -17.066362, -16.972218, -16.919695, + -16.890892, -16.880696, -16.873357, -16.867478}, + {-36.234105, -34.655854, -33.538432, -31.967064, -29.997698, // X3p + -28.709867, -27.356451, -25.839127, -24.782259, -23.977343, + -23.331485, -22.340276, -21.599900, -21.017917, -20.544424, + -20.149344, -19.815760, -19.527654, -19.058410, -18.538322, + -17.967020, -17.364676, -16.918642, -16.765111, -16.675798, + -16.625318, -16.607492, -16.594210, -16.583614}, + {-36.585694, -35.007703, -33.890016, -32.318668, -30.349350, // X4p + -29.061334, -27.707618, -26.189677, -25.132040, -24.325956, + -23.678826, -22.684226, -21.939671, -21.352566, -20.873369, + -20.471723, -20.130813, -19.835172, -19.348733, -18.800381, + -18.178384, -17.480038, -16.904760, -16.685329, -16.550262, + -16.471169, -16.442151, -16.420831, -16.403759}, + {-36.866137, -35.287883, -34.170413, -32.599199, -30.629663, // X5p + -29.341564, -27.987755, -26.469536, -25.411517, -24.604882, + -23.957191, -22.961135, -22.214481, -21.625034, -21.142933, + -20.738297, -20.393941, -20.094254, -19.599261, -19.036165, + -18.385686, -17.626125, -16.948476, -16.665818, -16.480643, + -16.367024, -16.324502, -16.292865, -16.266917}, + {-37.098169, -35.519950, -34.402525, -32.831070, -30.861699, // X6p + -29.573885, -28.219694, -26.701459, -25.643044, -24.836230, + -24.188105, -23.191275, -22.443490, -21.852666, -21.369042, + -20.962634, -20.616374, -20.314553, -19.814673, -19.242970, + -18.575541, -17.775947, -17.020568, -16.681448, -16.445735, + -16.294606, -16.235710, -16.191866, -16.154983}}, + {{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {-41.364414, -39.434006, -38.066663, -36.143204, -33.730242, // X3d + -32.150245, -30.487089, -28.617809, -27.311427, -26.313205, + -25.509946, -24.270587, -23.339149, -22.602299, -21.924436, + -21.493723, -21.063954, -20.691590, -20.080654, -19.397357, + -18.637161, -17.823176, -17.209853, -16.996234, -16.871214, + -16.800539, -16.775144, -16.756765, -16.741919}, + {-41.585694, -39.655304, -38.288039, -36.364454, -33.951410, // X4d + -32.371226, -30.707789, -28.837992, -27.530994, -26.531796, + -25.727043, -24.484484, -23.549206, -22.807462, -22.198909, + -21.686891, -21.250382, -20.870478, -20.243060, -19.532238, + -18.722925, -17.815346, -17.075994, -16.798160, -16.628568, + -16.529588, -16.493472, -16.467238, -16.445815}, + {-41.816885, -39.886598, -38.519116, -36.595706, -34.182651, // X5d + -32.602365, -30.938792, -29.068803, -27.761491, -26.761551, + -25.956256, -24.712472, -23.775049, -23.031086, -22.420027, + -21.905038, -21.464940, -21.081321, -20.445565, -19.720393, + -18.883701, -17.916497, -17.077571, -16.738117, -16.519620, + -16.387033, -16.337715, -16.301341, -16.271391}, + {-42.024362, -40.094064, -38.726686, -36.803137, -34.390124, // X6d + -32.809866, -31.146180, -29.276029, -27.968300, -26.968324, + -26.162701, -24.918051, -23.979662, -23.234506, -22.621799, + -22.105162, -21.663212, -21.277514, -20.637026, -19.903484, + -19.050185, -18.044511, -17.129904, -16.735338, -16.467566, + -16.298269, -16.232977, -16.184230, -16.143922}}, + {{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {-47.062815, -44.780358, -43.163100, -40.887314, -38.030685, // X4f + -36.158301, -34.185235, -31.963719, -30.407089, -29.214529, + -28.252197, -26.761810, -25.634821, -24.737662, -23.998757, + -23.374580, -22.839980, -22.373323, -21.598611, -20.713453, + -19.693804, -18.530997, -17.563112, -17.193424, -16.965517, + -16.832288, -16.783370, -16.747717, -16.718672}, + {-47.128880, -44.846322, -43.229046, -40.953347, -38.096716, // X5f + -36.224291, -34.250943, -32.029199, -30.472360, -29.279276, + -28.316408, -26.824527, -25.695751, -24.796176, -24.054627, + -23.427631, -22.889877, -22.419401, -21.636478, -20.737351, + -19.690904, -18.469715, -17.404053, -16.973748, -16.697901, + -16.531879, -16.469784, -16.423961, -16.386588}, + {-47.267412, -44.984913, -43.367636, -41.091842, -38.235239, // X6f + -36.362731, -34.389528, -32.167518, -30.610443, -29.417223, + -28.453971, -26.961283, -25.831491, -24.930907, -24.187725, + -23.559075, -23.019383, -22.547066, -21.759545, -20.852145, + -19.789541, -18.530522, -17.390884, -16.906727, -16.582667, + -16.380139, -16.302886, -16.245236, -16.197380}}, + {{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {-52.894711, -50.260082, -48.392958, -45.765034, -42.464679, // X5g + -40.300146, -38.017153, -35.443424, -33.636754, -32.250427, + -31.129593, -29.389103, -28.068001, -27.012118, -26.138711, + -25.398332, -24.761042, -24.202462, -23.268415, -22.188504, + -20.919298, -19.415147, -18.073478, -17.521544, -17.163795, + -16.946562, -16.865194, -16.805098, -16.755865}, + {-52.845039, -50.210247, -48.343069, -45.715131, -42.414728, // X6g + -40.250164, -37.967149, -35.393156, -33.586496, -32.199833, + -31.078643, -29.337458, -27.969702, -26.958401, -26.083595, + -25.341555, -24.702345, -24.141808, -23.203287, -22.115356, + -20.830007, -19.288694, -17.874057, -17.268729, -16.863465, + -16.610369, -16.513883, -16.442010, -16.382570}}, + {{0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0}, + {-58.850334, -55.863542, -53.746437, -50.766409, -47.022317, // X6h + -44.565391, -41.972509, -39.046704, -36.990356, -35.410261, + -34.131188, -32.140740, -30.626018, -29.411767, -28.404701, + -27.548439, -26.808936, -26.159088, -25.067378, -23.795088, + -22.279431, -20.436907, -18.711058, -17.957760, -17.446882, + -17.124901, -17.001376, -16.909196, -16.832806}}}; + static float EKARZAS[29] = {10000., 4444., 2500., 1111., 400., 204.1, 100., 44.44, + 25., 16., 11.11, 6.25, 4., 2.778, 2.041, 1.562, 1.235, 1., 0.6944, 0.4444, + 0.25, 0.1111, 0.04, 0.02041, 0.01, 0.004444, 0.0025, 0.001111, 0.}; + double FREQLG, X, FREQN15[29]; + int I; + + FREQLG = log10(FREQ / ZEFF2); + if (N <= 15) + { + if (L >= N || N > 6) + { + if (FREQLG < FREQN[N - 1][28]) + return 0.; + for (I = 2; I < 30; I++) + { + if (FREQLG > FREQN[N - 1][I - 1]) + break; + } + X = (FREQLG - FREQN[N - 1][I - 1]) / (FREQN[N - 1][I - 2] - FREQN[N - 1][I - 1]) * + (XN[N - 1][I - 2] - XN[N - 1][I - 1]) + + XN[N - 1][I - 1]; + return exp(X * 2.30258509299405e0) / ZEFF2; + } + if (FREQLG < FREQN[N - 1][28]) + return 0.; + + for (I = 2; I < 30; I++) + { + if (FREQLG > FREQN[N - 1][I - 1]) + break; + } + X = (FREQLG - FREQN[N - 1][I - 1]) / (FREQN[N - 1][I - 2] - FREQN[N - 1][I - 1]) * + (XL[L][N - 1][I - 2] - XL[L][N - 1][I - 1]) + + XL[L][N - 1][I - 1]; + return exp(X * 2.30258509299405e0) / ZEFF2; + } + + FREQN15[28] = log10(109677.576 * 2.99792458e10 / (N * N)); + if (FREQLG < FREQN15[28]) + return 0.; + for (I = 2; I < 29; I++) + { + FREQN15[I - 1] = log10((EKARZAS[I - 1] + 1. / (N * N)) * 109677.576 * 2.99792458e10); + if (FREQLG > FREQN15[I - 1]) + break; + } + + X = (FREQLG - FREQN15[I - 1]) / (FREQN15[I - 2] - FREQN15[I - 1]) * + (XN[14][I - 2] - XN[14][I - 1]) + + XN[14][I - 1]; + return exp(X * 2.30258509299405e0) / ZEFF2; +} + +double COULX(int N, double freq, double Z) +{ + static double A[6] = {0.9916, 1.105, 1.101, 1.101, 1.102, 1.0986}, + B[6] = {2.719e3, -2.375e4, -9.863e3, -5.765e3, -3.909e3, -2.704e3}, + C[6] = {-2.268e10, 4.077e8, 1.035e8, 4.593e7, 2.371e7, 1.229e7}; + double CLX, FREQ1; + int n; + + n = (N + 1) * (N + 1); + if (freq < Z * Z * 3.28805e15 / n) + return 0.; + + FREQ1 = freq * 1.e-10; + CLX = 0.2815 / FREQ1 / FREQ1 / FREQ1 / n / n / (N + 1) * Z * Z * Z * Z; + if (N >= 6) + return CLX; + if (N == 0) + { + CLX *= COULBF1S(FREQ, Z); + return CLX; + } + CLX *= (A[N] + (B[N] + C[N] * (Z * Z / FREQ1)) * (Z * Z / FREQ1)); + return CLX; +} + +double COULFF(int J, int NZ) +{ + static double Z4LOG[6] = {0., 1.20412, 1.90849, 2.40824, 2.79588, 3.11261}, + A[12][11] = { + {5.53, 5.49, 5.46, 5.43, 5.40, 5.25, 5.00, 4.69, 4.48, 4.16, 3.85}, + {4.91, 4.87, 4.84, 4.80, 4.77, 4.63, 4.40, 4.13, 3.87, 3.52, 3.27}, + {4.29, 4.25, 4.22, 4.18, 4.15, 4.02, 3.80, 3.57, 3.27, 2.98, 2.70}, + {3.64, 3.61, 3.59, 3.56, 3.54, 3.41, 3.22, 2.97, 2.70, 2.45, 2.20}, + {3.00, 2.98, 2.97, 2.95, 2.94, 2.81, 2.65, 2.44, 2.21, 2.01, 1.81}, + {2.41, 2.41, 2.41, 2.41, 2.41, 2.32, 2.19, 2.02, 1.84, 1.67, 1.50}, + {1.87, 1.89, 1.91, 1.93, 1.95, 1.90, 1.80, 1.68, 1.52, 1.41, 1.30}, + {1.33, 1.39, 1.44, 1.49, 1.55, 1.56, 1.51, 1.42, 1.33, 1.25, 1.17}, + {0.90, 0.95, 1.00, 1.08, 1.17, 1.30, 1.32, 1.30, 1.20, 1.15, 1.11}, + {0.55, 0.58, 0.62, 0.70, 0.85, 1.01, 1.15, 1.18, 1.15, 1.11, 1.08}, + {0.33, 0.36, 0.39, 0.46, 0.59, 0.76, 0.97, 1.09, 1.13, 1.10, 1.08}, + {0.19, 0.21, 0.24, 0.28, 0.38, 0.53, 0.76, 0.96, 1.08, 1.09, 1.09}}; + double GAMLOG, HVKTLG, P, Q, CLFF; + int IGAM, IHVKT; + + GAMLOG = 10.39638 - TLOG[J] / 1.15129 + Z4LOG[NZ - 1]; + IGAM = min((int)(GAMLOG + 7.), 10); + if (IGAM < 1) + IGAM = 1; + + HVKTLG = (FREQLG - TLOG[J]) / 1.15129 - 20.63764; + IHVKT = min((int)(HVKTLG + 9.), 11); + if (IHVKT < 1) + IHVKT = 1; + P = GAMLOG - (IGAM - 7); + Q = HVKTLG - (IHVKT - 9); + CLFF = (1. - P) * ((1. - Q) * A[IHVKT - 1][IGAM - 1] + Q * A[IHVKT][IGAM - 1]) + + P * ((1. - Q) * A[IHVKT - 1][IGAM] + Q * A[IHVKT][IGAM]); + return CLFF; +} + +void HOP(double *ahyd, int iH1, int iH2) /* REQUIRES FUNCTIONS COULX AND COULFF */ +{ + double BOLT[MOSIZE][8], EXLIM[MOSIZE], FREET[MOSIZE], BOLTEX[MOSIZE]; + double CONT[8], H, CFREE, XR, EX, C, nH1; + int J, N; + + for (J = 0; J < NRHOX; J++) + { + nH1 = FRACT[J][iH1]; + for (N = 0; N < 8; N++) + BOLT[J][N] = exp(-13.595 * (1. - 1. / (N + 1) / (N + 1)) / TKEV[J]) * + 2. * (N + 1) * (N + 1) * nH1 / RHO[J]; + FREET[J] = XNE[J] * FRACT[J][iH2] / (sqrt(T[J]) * RHO[J]); + XR = nH1 / 13.595 * TKEV[J] / RHO[J]; + BOLTEX[J] = exp(-13.427 / TKEV[J]) * XR; + EXLIM[J] = exp(-13.595 / TKEV[J]) * XR; + } + for (N = 0; N < 8; N++) + CONT[N] = COULX(N, FREQ, 1.); + CFREE = 3.6919e8 / (FREQ * FREQ); + C = ((2.815e29 / FREQ) / FREQ) / FREQ; + for (J = 0; J < NRHOX; J++) + { + EX = BOLTEX[J]; + if (FREQ < 4.05933e13) + EX = EXLIM[J] / EHVKT[J]; + H = (CONT[6] * BOLT[J][6] + CONT[7] * BOLT[J][7] + (EX - EXLIM[J]) * C + + COULFF(J, 1) * FREET[J] / FREQ * CFREE) * + STIM[J]; + for (N = 0; N < 6; N++) + H += CONT[N] * BOLT[J][N] * (1. - EHVKT[J]); + ahyd[J] = H; + } + return; +} + +void HRAYOP(double *sigh, int iH1) +{ + double WAVE, WW, SIG, nH1; + int J; + + WAVE = CLIGHT / min(FREQ, 2.463e15); // Wavelength in Angstroems + WW = WAVE * WAVE; + SIG = (5.799e-13 + 1.422e-6 / WW + 2.784 / (WW * WW)) / (WW * WW); + for (J = 0; J < NRHOX; J++) + sigh[J] = SIG * FRACT[J][iH1] * 2. / RHO[J]; + return; +} + +void H2PLOP(double *ah2p, int iH1, int iH2) +{ + double FR, ES, FREQ15, nH1; + int J; + + if (FREQ > 3.28805e15) + return; + FR = -3.0233e3 + (3.7797e2 + (-1.82496e1 + (3.9207e-1 - 3.1672e-3 * FREQLG) * + FREQLG) * + FREQLG) * + FREQLG; + FREQ15 = FREQ * 1.e-15; + ES = -7.342e-3 + (-2.409 + (1.028 + (-0.4230 + (0.1224 - 0.01351 * FREQ15) * + FREQ15) * + FREQ15) * + FREQ15) * + FREQ15; + for (J = 0; J < NRHOX; J++) + { + // ah2p[J]=exp(-ES/TKEV[J]+FR)*2.*FRACT[J][iH1]*FRACT[J][iH2]/RHO[J]*STIM[J]; + nH1 = FRACT[J][iH1] * 2; + ah2p[J] = exp(-ES / TKEV[J] + FR) * nH1 * FRACT[J][iH2] / RHO[J] * STIM[J]; + // printf("%d %10.5g %10.5g\n",J,ah2p[J],STIM[J]); + } + return; +} + +void HMINOP_old(double *ahmin, int iH1, int iHmin) +{ + double HMINBF, HMINFF, H, FREQ1, B, C, HMINFR, nH1; + int J; + + FREQ1 = FREQ * 1.e-10; + B = (1.3727e-15 + 4.3748 / FREQ) / FREQ1; + C = -2.5993e-7 / (FREQ1 * FREQ1); + if (FREQ <= 1.8259e14) + HMINBF = 0.; + else if (FREQ >= 2.111e14) + HMINBF = 6.801e-10 + (5.358e-3 + (1.481e3 + (-5.519e7 + + 4.808e11 / FREQ1) / + FREQ1) / + FREQ1) / + FREQ1; + else + HMINBF = 3.695e-6 + (-1.251e-1 + 1.052e3 / FREQ1) / FREQ1; + for (J = 0; J < NRHOX; J++) + { + // HMINFF=(B+C/T[J])*FRACT[J][iH1]*XNE[J]*2.e-20; + nH1 = FRACT[J][iH1] * 2; + HMINFF = (B + C / T[J]) * nH1 * XNE[J] * 1.e-20; + if (T[J] > 7730.) + HMINFR = exp(0.7552 / TKEV[J]) / (2. * 2.4148E15 * T[J] * sqrt(T[J])) * FRACT[J][iH1] * XNE[J]; + // Bug fixed 2007-12-15: Partition function of H- is 1 and not 2 as we used + // before: + else + HMINFR = FRACT[J][iHmin]; + // printf("T: %10.1f Kurucz: %11.6e EOS: %11.6e\n",T[J], + // exp(0.7552/TKEV[J])/(2.*2.4148E15*T[J]* + // sqrt(T[J]))*FRACT[J][iH1]*XNE[J],FRACT[J][iHmin]); + H = HMINBF * (1. - EHVKT[J]) * HMINFR * 1.e-10; + ahmin[J] = (H + HMINFF) / RHO[J]; + } + return; +} + +void HMINOP(double *ahmin, int iH1, int iHmin) +{ + // From Mathisen (1984), after Wishart (1979) and Broad & Reinhardt (1976) + static double WBF[85] = {18.00, 19.60, 21.40, 23.60, 26.40, 29.80, 34.30, + 40.40, 49.10, 62.60, 111.30, 112.10, 112.67, 112.95, 113.05, + 113.10, 113.20, 113.23, 113.50, 114.40, 121.00, 139.00, 164.00, + 175.00, 200.00, 225.00, 250.00, 275.00, 300.00, 325.00, 350.00, + 375.00, 400.00, 425.00, 450.00, 475.00, 500.00, 525.00, 550.00, + 575.00, 600.00, 625.00, 650.00, 675.00, 700.00, 725.00, 750.00, + 775.00, 800.00, 825.00, 850.00, 875.00, 900.00, 925.00, 950.00, + 975.00, 1000.00, 1025.00, 1050.00, 1075.00, 1100.00, 1125.00, 1150.00, + 1175.00, 1200.00, 1225.00, 1250.00, 1275.00, 1300.00, 1325.00, 1350.00, + 1375.00, 1400.00, 1425.00, 1450.00, 1475.00, 1500.00, 1525.00, 1550.00, + 1575.00, 1600.00, 1610.00, 1620.00, 1630.00, 1643.91}; + static double BF[85] = {0.067, 0.088, 0.117, 0.155, 0.206, 0.283, 0.414, + 0.703, 1.24, 2.33, 11.60, 13.90, 24.30, 66.70, 95.00, + 56.60, 20.00, 14.60, 8.50, 7.10, 5.43, 5.91, 7.29, + 7.918, 9.453, 11.08, 12.75, 14.46, 16.19, 17.92, 19.65, + 21.35, 23.02, 24.65, 26.24, 27.77, 29.23, 30.62, 31.94, + 33.17, 34.32, 35.37, 36.32, 37.17, 37.91, 38.54, 39.07, + 39.48, 39.77, 39.95, 40.01, 39.95, 39.77, 39.48, 39.06, + 38.53, 37.89, 37.13, 36.25, 35.28, 34.19, 33.01, 31.72, + 30.34, 28.87, 27.33, 25.71, 24.02, 22.26, 20.46, 18.62, + 16.74, 14.85, 12.95, 11.07, 9.211, 7.407, 5.677, 4.052, + 2.575, 1.302, 0.8697, 0.4974, 0.1989, 0.}; + // Bell and Berrington J.Phys.B,vol. 20, 801-806,1987. + static double WAVEK[22] = {.50, .40, .35, .30, .25, .20, .18, .16, .14, .12, .10, .09, + .08, .07, .06, .05, .04, .03, .02, .01, .008, .006}; + static double THETAFF[11] = { + 0.5, 0.6, 0.8, 1.0, 1.2, 1.4, 1.6, 1.8, 2.0, 2.8, 3.6}; + static double FF[22][11] = { + // FFBEG= + {.0178, .0222, .0308, .0402, .0498, .0596, .0695, .0795, .0896, .131, .172}, // 1823 + {.0228, .0280, .0388, .0499, .0614, .0732, .0851, .0972, .110, .160, .211}, // 2278 + {.0277, .0342, .0476, .0615, .0760, .0908, .105, .121, .136, .199, .262}, // 2604 + {.0364, .0447, .0616, .0789, .0966, .114, .132, .150, .169, .243, .318}, // 3038 + {.0520, .0633, .0859, .108, .131, .154, .178, .201, .225, .321, .418}, // 3645 + {.0791, .0959, .129, .161, .194, .227, .260, .293, .327, .463, .602}, // 4557 + {.0965, .117, .157, .195, .234, .272, .311, .351, .390, .549, .711}, // 5063 + {.121, .146, .195, .241, .288, .334, .381, .428, .475, .667, .861}, // 5696 + {.154, .188, .249, .309, .367, .424, .482, .539, .597, .830, 1.07}, // 6510 + {.208, .250, .332, .409, .484, .557, .630, .702, .774, 1.06, 1.36}, // 7595 + {.293, .354, .468, .576, .677, .777, .874, .969, 1.06, 1.45, 1.83}, // 9113 + // FFEND= + {.358, .432, .572, .702, .825, .943, 1.06, 1.17, 1.28, 1.73, 2.17}, // 10126 + {.448, .539, .711, .871, 1.02, 1.16, 1.29, 1.43, 1.57, 2.09, 2.60}, // 11392 + {.579, .699, .924, 1.13, 1.33, 1.51, 1.69, 1.86, 2.02, 2.67, 3.31}, // 13019 + {.781, .940, 1.24, 1.52, 1.78, 2.02, 2.26, 2.48, 2.69, 3.52, 4.31}, // 15189 + {1.11, 1.34, 1.77, 2.17, 2.53, 2.87, 3.20, 3.51, 3.80, 4.92, 5.97}, // 18227 + {1.73, 2.08, 2.74, 3.37, 3.90, 4.50, 5.01, 5.50, 5.95, 7.59, 9.06}, // 22784 + {3.04, 3.65, 4.80, 5.86, 6.86, 7.79, 8.67, 9.50, 10.3, 13.2, 15.6}, // 30378 + {6.79, 8.16, 10.7, 13.1, 15.3, 17.4, 19.4, 21.2, 23.0, 29.5, 35.0}, // 45567 + {27.0, 32.4, 42.6, 51.9, 60.7, 68.9, 76.8, 84.2, 91.4, 117., 140.}, // 91134 + {42.3, 50.6, 66.4, 80.8, 94.5, 107., 120., 131., 142., 183., 219.}, // 113918 + {75.1, 90.0, 118., 144., 168., 191., 212., 234., 253., 325., 388.}}; // 151890 + + double WFFLOG[22], FFLOG[11][22], FFTT[11], THETA[MOSIZE], FFTHETA[MOSIZE]; + double WAVE[1], WAVELOG[1], XHMIN[MOSIZE], FFTLOG[1], H, HMINBF[1], HMINFF; + int J, IWAVE, ITHETA, MAXWAVE; + + for (IWAVE = 0; IWAVE < 22; IWAVE++) + { + // 91.134 number taken from Bell and Berrington + WFFLOG[IWAVE] = log(91.134e0 / WAVEK[IWAVE]); + for (ITHETA = 0; ITHETA < 11; ITHETA++) + FFLOG[ITHETA][IWAVE] = log(FF[IWAVE][ITHETA] * 1.e-26); + } + + for (J = 0; J < NRHOX; J++) + { + THETA[J] = 5040. / T[J]; + // .754209 Hotop and Lineberger J. Phys. Chem. Ref. Data Vol. 14, 731-752, 1985 + XHMIN[J] = exp(0.754209 / TKEV[J]) / (2. * 2.4148e15 * T[J] * sqrt(T[J])) * FRACT[J][iH1] * XNE[J]; + } + WAVE[0] = CLIGHT / FREQ * 0.1; // Wavelength in nanometers + WAVELOG[0] = log(WAVE[0]); + for (ITHETA = 0; ITHETA < 11; ITHETA++) + { + LINTER(WFFLOG, FFLOG[ITHETA], 22, WAVELOG, FFTLOG, 1); + FFTT[ITHETA] = exp(FFTLOG[0]) / THETAFF[ITHETA] * 5040. * 1.380658e-16; + } + + HMINBF[0] = 0.; + if (FREQ > 1.82365E14) + MAXWAVE = MAP1(WBF, BF, 85, WAVE, HMINBF, 1); + for (J = 0; J < NRHOX; J++) + { + LINTER(THETAFF, FFTT, 11, THETA + J, FFTHETA + J, 1); + HMINFF = FFTHETA[J] * FRACT[J][iH1] * 2. * XNE[J] / RHO[J]; + // H=HMINBF[0]*1.e-18*(1.-EHVKT[J])*XHMIN[J]/RHO[J]; + H = HMINBF[0] * 1.e-18 * (1. - EHVKT[J]) * FRACT[J][iHmin] * PARTITION_FUNCTIONS[J][iHmin] / RHO[J]; + ahmin[J] = H + HMINFF; + } + return; +} + +void HE1OP(double *ahe1, int iHe1, int iHe2) /* REQUIRES FUNCTION COULFF. Needs update!!! */ +{ + double BOLT[MOSIZE][10], EXLIM[MOSIZE], BOLTEX[MOSIZE], FREET[MOSIZE], TRANS[10]; + double FREQ3, CFREE, C, HE1, EX, XRLOG; + static double G[10] = {1., 3., 1., 9., 3., 3., 1., 9., 20., 3.}, + HEFREQ[10] = {5.9452090E15, 1.1528440E15, 0.9603331E15, 0.8761076E15, + 0.8147104E15, 0.4519048E15, 0.4030971E15, 0.3821191E15, + 0.3660215E15, 0.3627891E15}, + CHI[10] = {0., 19.819, 20.615, 20.964, 21.217, 22.718, 22.920, 23.006, + 23.073, 23.086}; + int J, N, NMIN, IMIN; + + for (J = 0; J < NRHOX; J++) + { + for (N = 0; N < 10; N++) + { + BOLT[J][N] = exp(-CHI[N] / TKEV[J] + log(FRACT[J][iHe1]) - log(RHO[J])) * G[N]; + } + FREET[J] = XNE[J] * 1.e-10 * FRACT[J][iHe2] * 1.e-10 / RHO[J] / sqrt(T[J]) * 1.e-10; + /* XRLOG=log(FRACT[J][iHe1]*(4/2/13.595)*TKEV[J]/RHO[J]); */ + XRLOG = log(FRACT[J][iHe1] * (2. / 13.595) * TKEV[J] / RHO[J]); + BOLTEX[J] = exp(-23.730 / TKEV[J] + XRLOG); + EXLIM[J] = exp(-24.587 / TKEV[J] + XRLOG); + } + FREQ3 = FREQ * 1.e-10; + FREQ3 = FREQ3 * FREQ3 * FREQ3; + CFREE = 3.6919e8 / FREQ3; + C = 2.815e-1 / FREQ3; + for (NMIN = 0; NMIN < 10; NMIN++) + { + TRANS[NMIN] = 0; + IMIN = NMIN; + if (HEFREQ[NMIN] <= FREQ) + break; + } + + switch (IMIN) + { + case 0: + TRANS[0] = exp(33.32e0 - 2.e0 * FREQLG); + case 1: + TRANS[1] = exp(-390.026e0 + (21.035e0 - 0.318e0 * FREQLG) * FREQLG); + case 2: + TRANS[2] = exp(26.83e0 - 1.91e0 * FREQLG); + case 3: + TRANS[3] = exp(61.21e0 - 2.9e0 * FREQLG); + case 4: + TRANS[4] = exp(81.35e0 - 3.5e0 * FREQLG); + case 5: + TRANS[5] = exp(12.69e0 - 1.54e0 * FREQLG); + case 6: + TRANS[6] = exp(23.85e0 - 1.86e0 * FREQLG); + case 7: + TRANS[7] = exp(49.30e0 - 2.60e0 * FREQLG); + case 8: + TRANS[8] = exp(85.20e0 - 3.69e0 * FREQLG); + case 9: + TRANS[9] = exp(58.81e0 - 2.89e0 * FREQLG); + default: + break; + } + + for (J = 0; J < NRHOX; J++) + { + EX = BOLTEX[J]; + if (FREQ < 2.055e14) + EX = EXLIM[J] / EHVKT[J]; + HE1 = (EX - EXLIM[J]) * C; + for (N = 0; N < 10; N++) + HE1 += TRANS[N] * BOLT[J][N]; + ahe1[J] = (HE1 + COULFF(J, 1) * FREET[J] * CFREE) * STIM[J]; + } + return; +} + +double CROSSHE(double FREQ) +{ + // Marr, G.V. and West, J.B. Atomic Data and Nuclear Data Tables, + // vol 18, 497-508, 1976. + static double X505[92] = {7.58, 7.46, 7.33, 7.19, 7.06, 6.94, 6.81, + 6.68, 6.55, 6.43, 6.30, 6.18, 6.05, 5.93, 5.81, 5.69, 5.57, + 5.45, 5.33, 5.21, 5.10, 4.98, 4.87, 4.76, 4.64, 4.53, 4.42, + 4.31, 4.20, 4.09, 4.00, 3.88, 3.78, 3.68, 3.57, 3.47, 3.37, + 3.27, 3.18, 3.08, 2.98, 2.89, 2.80, 2.70, 2.61, 2.52, 2.44, + 2.35, 2.26, 2.18, 2.10, 2.02, 1.94, 1.86, 1.78, 1.70, 1.63, + 1.55, 1.48, 1.41, 1.34, 1.28, 1.21, 1.14, 1.08, 1.02, .961, + .903, .847, .792, .738, .687, .637, .588, .542, .497, .454, + .412, .373, .335, .299, .265, .233, .202, .174, .147, .123, + .100, .0795, .0609, .0443, .0315}, + X50[16] = {.0315, .0282, .0250, .0220, .0193, .0168, .0145, .0124, + .0105, .00885, .00736, .00604, .00489, .00389, .00303, .00231}, + X20[11] = {.00231, .00199, .00171, .00145, .00122, .00101, .000832, + .000673, .000535, .000417, .000318}, + X10[21] = {.000318, .000274, .000235, .000200, .000168, .000139, .000115, + .000093, .000074, .000057, .000044, .000032, .000023, .000016, .000010, + .000006, .000003, .000001, .0000006, .0000003, 0.}; + double WAVE; + int i; + + if (FREQ < 5.945209e15) + return 0.; + WAVE = CLIGHT / FREQ; + if (WAVE > 50.) + { + i = 93. - (WAVE - 50.) / 5.; + i = min(92, max(2, i)); + return ((WAVE - (92 - i) * 5 - 50) / 5. * (X505[i - 2] - X505[i - 1]) + X505[i - 1]) * 1.e-18; + } + if (WAVE > 20.) + { + i = 17. - (WAVE - 20.) / 2.; + i = min(16, max(2, i)); + return ((WAVE - (16 - i) * 2 - 20) / 2. * (X50[i - 2] - X50[i - 1]) + X50[i - 1]) * 1.e-18; + } + if (WAVE > 10.) + { + i = 12. - (WAVE - 10.) / 1.; + i = min(11, max(2, i)); + return ((WAVE - (11 - i) * 1 - 10) / 1. * (X20[i - 2] - X20[i - 1]) + X20[i - 1]) * 1.e-18; + } + i = 22. - WAVE / 0.5; + i = min(21, max(2, i)); + return ((WAVE - (21 - i) * 0.5) / 0.5 * (X10[i - 2] - X10[i - 1]) + X10[i - 1]) * 1.e-18; +} + +double HE111S(double FREQ) +{ + // Following Mathisen + static double W[64] = { + 504.3, 501.5, 498.7, 493.3, 488.1, 480.3, 477.8, 454.0, 443.0, + 395.0, 356.4, 348.2, 324.6, 302.0, 298.1, 275.6, 260.6, 256.2, + 239.4, 224.6, 220., 215, 210., 205., 200., 195., 190., + 185., 180., 175., 170., 165., 160., 155., 150., 145., + 135., 130., 125., 120., 115., 110., 105., 100., 95., + 90., 85., 80., 75., 70., 65., 60., 55., 50., + 45., 40., 35., 30., 25., 20., 15., 10., 5., 0.}, + X[64] = {7.346, 7.317, 7.259, 7.143, 7.030, 6.857, 6.800, 6.284, 6.041, 4.977, 4.138, 3.961, 3.474, 3.025, 2.945, 2.522, 2.259, 2.179, 1.901, 1.684, 1.61, 1.53, 1.45, 1.38, 1.30, 1.22, 1.14, 1.08, 1.02, 0.961, 0.903, 0.847, 0.792, 0.738, 0.687, 0.637, 0.542, 0.497, 0.454, 0.412, 0.373, 0.335, 0.299, 0.265, 0.233, 0.202, 0.174, 0.147, 0.124, 0.103, 0.0840, 0.0676, 0.0535, 0.0414, .0311, .0266, .0158, .0104, .00637, .00349, .00161, .00054, .000083, 0.}; + double WAVE; + int i; + + if (FREQ < 5.945209e15) + return 0.; + WAVE = CLIGHT / FREQ; + for (i = 1; i < 64; i++) + if (WAVE > W[i]) + break; + return ((WAVE - W[i]) / (W[i - 1] - W[i]) * (X[i - 1] - X[i]) + X[i]) * 1.e-18; +} + +double HE12s1S(double FREQ) +{ + static double FREQ1S[16] = { + 15.947182, 15.913654, 15.877320, 15.837666, 15.794025, + 15.745503, 15.690869, 15.628361, 15.555317, 15.467455, + 15.357189, 15.289399, 15.251073, 15.209035, 15.162487, + 14.982421}, + X1S[16] = {-19.635557, -19.159345, -18.958474, -18.809535, -18.676481, -18.546006, -18.410962, -18.264821, -18.100205, -17.909165, -17.684370, -17.557867, -17.490360, -17.417876, -17.349386, -17.084441}; + double FREQLG10, WAVENO, EK, EPS, X; + int i; + + if (FREQ < 32033.214e0 * CLIGHTcm) + return 0; + + if (FREQ > 2.4 * 109722.267e0 * CLIGHTcm) + { + WAVENO = FREQ / CLIGHTcm; + EK = (WAVENO - 32033.214e0) / 109722.267e0; + EPS = 2. * (EK - 2.612316e0) / 0.00322e0; + return 0.008175e0 * pow(484940. / WAVENO, 2.71) * 8.067e-18 * + (EPS + 76.21) * (EPS + 76.21) / (1. + EPS * EPS); + } + + FREQLG10 = log10(FREQ); + for (i = 1; i < 16; i++) + if (FREQLG10 > FREQ1S[i]) + break; + X = (FREQLG10 - FREQ1S[i]) / (FREQ1S[i - 1] - FREQ1S[i]) * + (X1S[i - 1] - X1S[i]) + + X1S[i]; + return pow10(X); +} + +double HE12s3S(double FREQ) +{ + static double FREQ3S[16] = { + 15.956523, 15.923736, 15.888271, 15.849649, 15.807255, + 15.760271, 15.707580, 15.647601, 15.577992, 15.495055, + 15.392451, 15.330345, 15.295609, 15.257851, 15.216496, + 15.061770}, + X3S[16] = {-18.426022, -18.610700, -18.593051, -18.543304, -18.465513, -18.378707, -18.278574, -18.164329, -18.033346, -17.882435, -17.705542, -17.605584, -17.553459, -17.500667, -17.451318, -17.266686}; + double FREQLG10, WAVENO, EK, EPS, X; + int i; + + if (FREQ < 38454.691 * CLIGHTcm) + return 0.; + + if (FREQ > 2.4 * 109722.267 * CLIGHTcm) + { + WAVENO = FREQ / CLIGHTcm; + EK = (WAVENO - 38454.691e0) / 109722.267e0; + EPS = 2. * (EK - 2.47898e0) / 0.000780e0; + return 0.01521e0 * pow(470310.e0 / WAVENO, 3.12) * + 8.067e-18 * (EPS - 122.4e0) * (EPS - 122.4e0) / (1. + EPS * EPS); + } + + FREQLG10 = log10(FREQ); + for (i = 1; i < 16; i++) + if (FREQLG10 > FREQ3S[i]) + break; + X = (FREQLG10 - FREQ3S[i]) / (FREQ3S[i - 1] - FREQ3S[i]) * + (X3S[i - 1] - X3S[i]) + + X3S[i]; + return pow10(X); +} + +double HE12p1P(double FREQ) +{ + static double FREQ1P[16] = { + 15.939981, 15.905870, 15.868850, 15.828377, 15.783742, + 15.733988, 15.677787, 15.613218, 15.537343, 15.445346, + 15.328474, 15.255641, 15.214064, 15.168081, 15.116647, + 14.911002}, + X1P[16] = {-18.798876, -19.685922, -20.011664, -20.143030, -20.091354, -19.908333, -19.656788, -19.367745, -19.043016, -18.674484, -18.240861, -17.989700, -17.852015, -17.702677, -17.525347, -16.816344}; + double FREQLG10, WAVENO, X, EK, EPS1S, EPS1D; + int i; + + if (FREQ < 27175.76 * CLIGHTcm) + return 0; + + if (FREQ > 2.4 * 109722.267 * CLIGHTcm) + { + WAVENO = FREQ / CLIGHTcm; + EK = (WAVENO - 27175.76e0) / 109722.267e0; + EPS1S = 2. * (EK - 2.446534e0) / 0.01037e0; + EPS1D = 2. * (EK - 2.59427e0) / 0.00538e0; + return 0.9487e-3 * pow(466750. / WAVENO, 3.69) * 8.067e-18 * + ((EPS1S - 29.30) * (EPS1S - 29.30) / (1. + EPS1S * EPS1S) + + (EPS1D + 172.4) * (EPS1D + 172.4) / (1. + EPS1D * EPS1D)); + } + + FREQLG10 = log10(FREQ); + for (i = 1; i < 16; i++) + if (FREQLG10 > FREQ1P[i]) + break; + X = (FREQLG10 - FREQ1P[i]) / (FREQ1P[i - 1] - FREQ1P[i]) * + (X1P[i - 1] - X1P[i]) + + X1P[i]; + return pow10(X); +} + +double HE12p3P(double FREQ) +{ + static double FREQ3P[16] = { + 15.943031, 15.909169, 15.872441, 15.832318, 15.788107, + 15.738880, 15.683351, 15.619667, 15.545012, 15.454805, + 15.340813, 15.270195, 15.230054, 15.185821, 15.136567, + 14.942557}, + X3P[16] = {-19.791021, -19.697886, -19.591421, -19.471855, -19.337053, -19.183958, -19.009750, -18.807990, -18.570571, -18.288361, -17.943476, -17.738737, -17.624154, -17.497163, -17.403183, -17.032999}; + double FREQLG10, X; + int i; + + if (FREQ < 29223.753 * CLIGHTcm) + return 0.; + FREQLG10 = log10(FREQ); + for (i = 1; i < 16; i++) + if (FREQLG10 > FREQ3P[i]) + break; + X = (FREQLG10 - FREQ3P[i]) / (FREQ3P[i - 1] - FREQ3P[i]) * + (X3P[i - 1] - X3P[i]) + + X3P[i]; + return pow10(X); +} + +void HE1OP_new(double *ahe1, int iHe1, int iHe2) +{ + static double G[10] = {1., 3., 1., 9., 3., 3., 1., 9., 20., 3.}, + HEFREQ[10] = {5.945209e15, 1.152844e15, .9603331e15, + .8761076e15, .8147104e15, .4519048e15, .4030971e15, + .3821191e15, .3660215e15, .3627891E15}, + CHI[10] = {0., 19.819, 20.615, 20.964, 21.217, + 22.718, 22.920, 23.006, 23.073, 23.086}; + double BOLT[10][MOSIZE], EXLIM[MOSIZE], TRANS[10], TRANS1S[10], + TRANSN[27], BOLTN[27][MOSIZE], BOLTEX[MOSIZE], + FREET[MOSIZE]; + double RYD, XR, XRLOG, FREQ3, FREQHE, ELIM, ZEFF2, CFREE, C, HE1, EX; + int J, N, IMIN, NMIN; + + RYD = 109722.273 * CLIGHTcm; + for (J = 0; J < NRHOX; J++) + { + for (N = 0; N < 10; N++) + BOLT[N][J] = exp(-CHI[N] / TKEV[J]) * G[N] * FRACT[J][iHe1] / RHO[J]; + for (N = 3; N < 27; N++) + BOLTN[N][J] = exp(-24.587 * (1. - 1. / (N * N)) / TKEV[J]) * 4. * N * N * FRACT[J][iHe1] / RHO[J]; + // FREET[J]=XNE[J]*XNF(J,4)/RHO(J)/SQRT(T(J)) + FREET[J] = XNE[J] * 1.e-10 * FRACT[J][iHe2] * PARTITION_FUNCTIONS[J][iHe2] * + 1.e-10 / RHO[J] / sqrt(T[J]) * 1.e-10; + // XR=XNFP(J,3)*(4./2./13.595)*TKEV(J)/RHO(J) + XRLOG = log(FRACT[J][iHe1] * (2. / 13.595) * TKEV[J] / RHO[J]); + BOLTEX[J] = exp(-23.730 / TKEV[J] + XRLOG); + EXLIM[J] = exp(-24.587 / TKEV[J] + XRLOG); + // ahe1[J]=0.1; + } + FREQ3 = FREQ * 1.e-10; + FREQ3 = FREQ3 * FREQ3 * FREQ3; + CFREE = 3.6919e8 / FREQ3; + C = 2.815e-1 / FREQ3; + + for (NMIN = 0; NMIN < 10; NMIN++) + { + TRANS[NMIN] = 0; + IMIN = NMIN + 1; + if (HEFREQ[NMIN] <= FREQ) + break; + IMIN = 0; + } + switch (IMIN) + { + case 0: + { + for (J = 0; J < NRHOX; J++) + { + EX = (FREQ < 2.055e14) ? EXLIM[J] / EHVKT[J] : BOLTEX[J]; + HE1 = (EX - EXLIM[J]) * C; + ahe1[J] = (HE1 + COULFF(J, 1) * FREET[J] * CFREE) * STIM[J]; + } + return; + } + case 1: + TRANS[0] = CROSSHE(FREQ); + case 2: + TRANS[1] = HE12s3S(FREQ); + case 3: + TRANS[2] = HE12s1S(FREQ); + case 4: + TRANS[3] = HE12p3P(FREQ); + case 5: + TRANS[4] = HE12p1P(FREQ); + case 6: + TRANS[5] = XKARZAS(FREQ, 1.236439e0, 3, 0); // 1s3s 3S + case 7: + TRANS[6] = XKARZAS(FREQ, 1.102898e0, 3, 0); // 1s3s 1S + case 8: + TRANS[7] = XKARZAS(FREQ, 1.045499e0, 3, 1); // 1s3p 3P + case 9: + TRANS[8] = XKARZAS(FREQ, 1.001427e0, 3, 2); // 1s3d 3D+1D + case 10: + TRANS[9] = XKARZAS(FREQ, 0.9926e0, 3, 1); // 1s3p 1P + default: + break; + } + // HeII n=2 + ELIM = 527490.06e0; + FREQHE = (ELIM - 171135.00e0) * CLIGHTcm; + if (FREQ >= FREQHE) + { + ZEFF2 = FREQHE / RYD; + TRANS[4] += XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE = (ELIM - 169087.e0) * CLIGHTcm; + } + if (FREQ >= FREQHE) + { + ZEFF2 = FREQHE / RYD; + TRANS[3] += XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE = (ELIM - 166277.546e0) * CLIGHTcm; + } + if (FREQ >= FREQHE) + { + ZEFF2 = FREQHE / RYD; + TRANS[2] += XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE = (ELIM - 159856.069e0) * CLIGHTcm; + } + if (FREQ < FREQHE) + { + ZEFF2 = FREQHE / RYD; + TRANS[1] += XKARZAS(FREQ, ZEFF2, 1, 0); + } + + // HeII n=3 + ELIM = 588451.59e0; + FREQHE = (ELIM - 186209.471e0) * CLIGHTcm; + if (FREQ >= FREQHE) + { + ZEFF2 = FREQHE / RYD; + TRANS[9] += XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE = (ELIM - 186101.e0) * CLIGHTcm; + } + if (FREQ >= FREQHE) + { + ZEFF2 = FREQHE / RYD; + TRANS[8] += XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE = (ELIM - 185564.e0) * CLIGHTcm; + } + if (FREQ >= FREQHE) + { + ZEFF2 = FREQHE / RYD; + TRANS[7] += XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE = (ELIM - 184864.e0) * CLIGHTcm; + } + if (FREQ >= FREQHE) + { + ZEFF2 = FREQHE / RYD; + TRANS[6] += XKARZAS(FREQ, ZEFF2, 1, 0); + FREQHE = (ELIM - 183236.e0) * CLIGHTcm; + } + if (FREQ >= FREQHE) + { + ZEFF2 = FREQHE / RYD; + TRANS[5] += XKARZAS(FREQ, ZEFF2, 1, 0); + if (FREQ >= 1.25408e16) + { + for (N = 4; N < 28; N++) + { + ZEFF2 = 4.e0 - 3.e0 / (N * N); + TRANSN[N - 1] = XKARZAS(FREQ, ZEFF2, 1, 0); + } + } + } + // printf("IMIN=%d, FREQ=%g\n",IMIN,FREQ); + // return; + for (J = 0; J < NRHOX; J++) + { + EX = (FREQ < 2.055e14) ? EXLIM[J] / EHVKT[J] : BOLTEX[J]; + HE1 = (EX - EXLIM[J]) * C; + for (N = IMIN - 1; N < 10; N++) + HE1 += TRANS[N] * BOLT[N][J]; + if (FREQ >= 1.25408e16) + { + for (N = 3; N < 27; N++) + HE1 += TRANSN[N] * BOLTN[N][J]; + } + ahe1[J] = (HE1 + COULFF(J, 1) * FREET[J] * CFREE) * STIM[J]; + } +} + +void HE2OP(double *ahe2, int iHe2, int iHe3) /* REQUIRES FUNCTIONS COULX AND COULFF */ +{ + /* FREQUENCIES ARE 4X HYDROGEN, CHI ARE FOR ION POT=54.403 */ + double HE2, C, CFREE, EX, FREQ3, BLTARG, BLTLOG, EXLLOG, + XRLOG; + double CONT[9], BOLT[MOSIZE][9], EXLIM[MOSIZE], FREET[MOSIZE], BOLTEX[MOSIZE]; + int J, N; + + for (J = 0; J < NRHOX; J++) + { + for (N = 0; N < 9; N++) + { + BLTARG = (54.403 - 54.403 / (N + 1) / (N + 1)) / TKEV[J] + log(RHO[J]); + BOLT[J][N] = (FRACT[J][iHe2] == 0.0 || BLTARG > 80.) ? 0. : exp(-BLTARG) * 2. * (N + 1) * (N + 1) * FRACT[J][iHe2]; + } + FREET[J] = XNE[J] * FRACT[J][iHe3] / sqrt(T[J]) / RHO[J]; + /* XRLOG=log(TKEV[J]*(2/2/13.595)/RHO[J]); */ + XRLOG = log(TKEV[J] / 13.595 / RHO[J]); + BLTLOG = 53.859 / TKEV[J] - XRLOG; + BOLTEX[J] = (FRACT[J][iHe2] == 0.0 || BLTLOG > 80.) ? 0. : FRACT[J][iHe2] * exp(-BLTLOG); + EXLLOG = 54.403 / TKEV[J] - XRLOG; + EXLIM[J] = (FRACT[J][iHe2] == 0.0 || EXLLOG > 80.) ? 0. : FRACT[J][iHe2] * exp(-EXLLOG); + } + // for(N=0; N<9; N++) CONT[N]=COULX(N, FREQ, 2.); + for (N = 0; N < 9; N++) + CONT[N] = XKARZAS(FREQ, 4.e0, N + 1, N + 1); + FREQ3 = (FREQ * 1.e-05); + FREQ3 = FREQ3 * FREQ3 * FREQ3; + CFREE = 3.6919e-07 / FREQ3 * 4.; + C = 2.815e14 * 2. * 2. / FREQ3; + for (J = 0; J < NRHOX; J++) + { + EX = BOLTEX[J]; + if (FREQ < 1.31522e14) + EX = EXLIM[J] / EHVKT[J]; + HE2 = (EX - EXLIM[J]) * C; + for (N = 0; N < 9; N++) + HE2 = HE2 + CONT[N] * BOLT[J][N]; + HE2 = (HE2 + COULFF(J, 2) * CFREE * FREET[J]) * STIM[J]; + ahe2[J] = (HE2 < 1.e-30) ? 0. : HE2; + } + return; +} + +void HEMIOP(double *ahemin, int iHe1) +{ + double A, B, C; + int J; + + A = 3.397e-26 + (-5.216e-11 + 7.039e05 / FREQ) / FREQ; + B = -4.116e-22 + (1.067e-06 + 8.135e09 / FREQ) / FREQ; + C = 5.081e-17 + (-8.724e-03 - 5.659e12 / FREQ) / FREQ; + for (J = 0; J < NRHOX; J++) + ahemin[J] = (A * T[J] + B + C / T[J]) * XNE[J] * FRACT[J][iHe1] / RHO[J] * 1.E-20; + return; +} + +void HERAOP(double *sighe, int iHe1) +{ + double WAVE, WW, SIG, S1; + int J; + + WAVE = 2.997925e3 / min(FREQ * 1.e-15, 5.15); // wavelength in Angstroems + WW = WAVE * WAVE; + S1 = 1. + (2.44e5 + 5.94e10 / (WW - 2.90e5)) / WW; + SIG = 5.484e-14 / WW / WW * S1 * S1; + for (J = 0; J < NRHOX; J++) + sighe[J] = SIG * FRACT[J][iHe1] / RHO[J]; + return; +} + +double C1OP(int J) /* CROSS-SECTION */ +{ + double C1240, C1444, X1240, X1444, X1100; + + C1240 = 5. * exp(-1.264 / TKEV[J]); + C1444 = exp(-2.683 / TKEV[J]); + X1444 = 0.; + X1240 = 0.; + X1100 = 0.; + if (FREQ >= 2.7254e15) + X1100 = SEATON(2.7254e15, 1.219e-17, 2.0, 3.317); + if (FREQ >= 2.4196e15) + X1240 = SEATON(2.4196e15, 1.030e-17, 1.5, 2.789); + if (FREQ >= 2.0761e15) + X1444 = SEATON(2.0761e15, 9.590e-18, 1.5, 3.501); + return X1100 * 9. + X1240 * C1240 + X1444 * C1444; +} + +double C1OP_new(int J) /* Cross-section */ +{ /* This routine is based on R.L. Kurucz Atlas12 */ + static double ELEV[25] = {79314.86, 78731.27, 78529.62, 78309.76, 78226.35, + 77679.82, 73975.91, 72610.72, 71374.90, 70743.95, + 69722.00, 68856.33, 61981.82, 60373.00, 21648.01, + 10192.63, 43.42, 16.42, 0.00, 119878.00, + 105798.70, 97878.00, 75254.93, 64088.85, 33735.20}, + GLEV[25] = {9., 3., 7., 15., 21., 5., 1., 5., 9., 3., 15., 3., 3., 9., 1., 5., 5., + 3., 1., 3., 3., 5., 12., 15., 5.}, + RYD = 109732.298; + double BOLT[25], X[25], Z, FREQ3, Z2FREQ, ZEFF2, ELIM, HCKT, WAVENO; + double A, B, EPS, XS0, XS1, XD0, XD1, XD2, GFACTOR, H; + int i, DEGEN; + + HCKT = HKT[J] * CLIGHTcm; + for (i = 0; i < 25; i++) + { + BOLT[i] = GLEV[i] * exp(-ELEV[i] * HCKT); + X[i] = 0.; + } + WAVENO = FREQ / CLIGHTcm; + Z = 1.; + FREQ3 = 2.815e29 / FREQ / FREQ / FREQ * Z * Z * Z * Z; + Z2FREQ = 1.e20 * FREQ / (Z * Z); + // ELIM=90820.42 + // C II 2P average + ELIM = 90862.70; + while (1) + { + // 2s2 2p3d 3P + // ELEV=79314.86 + if (WAVENO < ELIM - ELEV[0]) + break; + // GLEV=9. + ZEFF2 = 9. / RYD * (ELIM - ELEV[0]); + X[0] = XKARZAS(FREQ, ZEFF2, 3, 2); + // 2s2 2p3d 1P + // ELEV=78731.27 + if (WAVENO < ELIM - ELEV[1]) + break; + + // GLEV=3. + ZEFF2 = 9. / RYD * (ELIM - ELEV[1]); + X[1] = XKARZAS(FREQ, ZEFF2, 3, 2); + // 2s2 2p3d 1F + // ELEV=78529.62 + if (WAVENO < ELIM - ELEV[2]) + break; + + // GLEV=7. + ZEFF2 = 9. / RYD * (ELIM - ELEV[2]); + X[2] = XKARZAS(FREQ, ZEFF2, 3, 2); + // 2s2 2p3d 3D + // ELEV=78309.76 + if (WAVENO < ELIM - ELEV[3]) + break; + + // GLEV=15. + ZEFF2 = 9. / RYD * (ELIM - ELEV[3]); + X[3] = XKARZAS(FREQ, ZEFF2, 3, 2); + // 2s2 2p3d 3F + // ELEV=78226.35 + if (WAVENO < ELIM - ELEV[4]) + break; + + // GLEV=21. + ZEFF2 = 9. / RYD * (ELIM - ELEV[4]); + X[4] = XKARZAS(FREQ, ZEFF2, 3, 2); + // 2s2 2p3d 1D + // ELEV=77679.82 + if (WAVENO < ELIM - ELEV[5]) + break; + + // GLEV=5. + ZEFF2 = 9. / RYD * (ELIM - ELEV[5]); + X[5] = XKARZAS(FREQ, ZEFF2, 3, 2); + // 2s2 2p3p 1S + // ELEV=73975.91 + if (WAVENO < ELIM - ELEV[6]) + break; + + // GLEV=1. + ZEFF2 = 9. / RYD * (ELIM - ELEV[6]); + X[6] = XKARZAS(FREQ, ZEFF2, 3, 1); + // 2s2 2p3p 1D + // ELEV=72610.72 + if (WAVENO < ELIM - ELEV[7]) + break; + + // GLEV=5. + ZEFF2 = 9. / RYD * (ELIM - ELEV[7]); + X[7] = XKARZAS(FREQ, ZEFF2, 3, 1); + // 2s2 2p3p 3P + // ELEV=71374.90 + if (WAVENO < ELIM - ELEV[8]) + break; + + // GLEV=9. + ZEFF2 = 9. / RYD * (ELIM - ELEV[8]); + X[8] = XKARZAS(FREQ, ZEFF2, 3, 1); + // 2s2 2p3p 3S + // ELEV=70743.95 + if (WAVENO < ELIM - ELEV[9]) + break; + + // GLEV=3. + ZEFF2 = 9. / RYD * (ELIM - ELEV[9]); + X[9] = XKARZAS(FREQ, ZEFF2, 3, 1); + // 2s2 2p3p 3D + // ELEV=69722.00 + if (WAVENO < ELIM - ELEV[10]) + break; + + // GLEV=15. + ZEFF2 = 9. / RYD * (ELIM - ELEV[10]); + X[10] = XKARZAS(FREQ, ZEFF2, 3, 1); + // 2s2 2p3p 1P + // ELEV=68856.33 + if (WAVENO < ELIM - ELEV[11]) + break; + + // GLEV=3. + ZEFF2 = 9. / RYD * (ELIM - ELEV[11]); + X[11] = XKARZAS(FREQ, ZEFF2, 3, 1); + // 2s2 2p3s 1P + // ELEV=61981.82 + if (WAVENO < ELIM - ELEV[12]) + break; + + // GLEV=3. + ZEFF2 = 9. / RYD * (ELIM - ELEV[12]); + X[12] = XKARZAS(FREQ, ZEFF2, 3, 0); + // 2s2 2p3s 3P + // ELEV=60373.00 + if (WAVENO < ELIM - ELEV[13]) + break; + + // GLEV=9. + ZEFF2 = 9. / RYD * (ELIM - ELEV[13]); + X[13] = XKARZAS(FREQ, ZEFF2, 3, 0); + break; + } + + // C II 2s2 2p 2P1/2 + ELIM = 90820.42; + while (1) + { + // 2s2 2p2 1S + // ELEV=21648.01 + if (WAVENO < ELIM - ELEV[14]) + break; + + // GLEV=1. + // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. + // XS0=10.^(-16.80-(WAVENO-69172.400)/3.00/RYD) + XS0 = pow10(-16.80 - (WAVENO - ELIM + ELEV[14]) / 3.00 / RYD); + EPS = (WAVENO - 97700.) * 2. / 2743.; + A = 68.e-18; + B = 118.e-18; + // Fit to Burke, P.G. and Taylor, K.T. 1979, J. Phys. B, 12, 2971-2984. + XS1 = (A * EPS + B) / (EPS * EPS + 1.); + X[14] = (XS0 + XS1) / 3.; + // 2s2 2p2 1D + // ELEV=10192.63 + if (WAVENO < ELIM - ELEV[15]) + break; + + // GLEV=5. + // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. + // XD0=10.^(-16.80-(WAVENO-80627.760)/3.00/RYD) + XD0 = pow10(-16.80 - (WAVENO - ELIM + ELEV[15]) / 3.00 / RYD); + // Fit to Burke, P.G. and Taylor, K.T. 1979, J. Phys. B, 12, 2971-2984. + EPS = (WAVENO - 93917.) * 2. / 9230.; + A = 22.e-18; + B = 26.e-18; + XD1 = (A * EPS + B) / (EPS * EPS + 1.); + // Fit to Burke, P.G. and Taylor, K.T. 1979, J. Phys. B, 12, 2971-2984. + EPS = (WAVENO - 111130.) * 2. / 2743.; + A = -10.5e-18; + B = 46.e-18; + XD2 = (A * EPS + B) / (EPS * EPS + 1.); + X[15] = (XD0 + XD1 + XD2) * 1. / 3.; + // 2s2 2p2 3P2 + // ELEV=43.42 + if (WAVENO < ELIM - ELEV[16]) + break; + + // GLEV=5. + // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. + // X(16)=10.^(-16.80-(WAVENO-90777.000)/3.00/RYD)*1./3. + X[16] = pow10(-16.80 - (WAVENO - ELIM + ELEV[16]) / 3.00 / RYD) / 3.; + // 2s2 2p2 3P1 + // ELEV=16.42 + if (WAVENO < ELIM - ELEV[17]) + break; + + // GLEV=3. + // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. + // X(17)=10.^(-16.80-(WAVENO-90777.000)/3.00/RYD)*1./3. + X[17] = pow10(-16.80 - (WAVENO - ELIM + ELEV[17]) / 3.00 / RYD) / 3.; + // 2s2 2p2 3P0 + // ELEV=0. + if (WAVENO < ELIM - ELEV[18]) + break; + + // GLEV=1. + // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. + // X(18)=10.^(-16.80-(WAVENO-90777.000)/3.00/RYD)*1./3. + X[18] = pow10(-16.80 - (WAVENO - ELIM + ELEV[18]) / 3.00 / RYD) / 3.; + break; + } + + // C II 2s2 2p 2P3/2 + ELIM = 90820.42 + 63.42; + while (1) + { + // 2s2 2p2 1S + // ELEV=21648.01 + if (WAVENO < ELIM - ELEV[14]) + break; + + // GLEV=1. + // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. + // XS0=10.^(-16.80-(WAVENO-69172.400)/3.00/RYD) + XS0 = pow10(-16.80 - (WAVENO - ELIM + ELEV[14]) / 3.00 / RYD); + EPS = (WAVENO - 97700.) * 2. / 2743.; + A = 68.e-18; + B = 118.e-18; + // Fit to Burke, P.G. and Taylor, K.T. 1979, J. Phys. B, 12, 2971-2984. + XS1 = (A * EPS + B) / (EPS * EPS + 1.); + X[14] += (XS0 + XS1) * 2. / 3.; + // 2s2 2p2 1D + // ELEV=10192.63 + if (WAVENO < ELIM - ELEV[15]) + break; + + // GLEV=5. + // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. + // XD0=10.^(-16.80-(WAVENO-80627.760)/3.00/RYD) + XD0 = pow10(-16.80 - (WAVENO - ELIM + ELEV[15]) / 3.00 / RYD); + // Fit to Burke, P.G. and Taylor, K.T. 1979, J. Phys. B, 12, 2971-2984. + EPS = (WAVENO - 93917.) * 2. / 9230.; + A = 22.e-18; + B = 26.e-18; + XD1 = (A * EPS + B) / (EPS * EPS + 1.); + // Fit to Burke, P.G. and Taylor, K.T. 1979, J. Phys. B, 12, 2971-2984. + EPS = (WAVENO - 111130.) * 2. / 2743.; + A = -10.5e-18; + B = 46.e-18; + XD2 = (A * EPS + B) / (EPS * EPS + 1.); + X[15] += (XD0 + XD1 + XD2) * 2. / 3.; + // 2s2 2p2 3P2 + // ELEV=43.42 + if (WAVENO < ELIM - ELEV[16]) + + // GLEV=5. + // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. + // X(16)=10.^(-16.80-(WAVENO-90777.000)/3.00/RYD)*2./3. + X[16] += pow10(-16.80 - (WAVENO - ELIM + ELEV[16]) / 3.00 / RYD) * 2. / 3.; + // 2s2 2p2 3P1 + // ELEV=16.42 + if (WAVENO < ELIM - ELEV[17]) + break; + + // GLEV=3. + // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. + // X(17)=10.^(-16.80-(WAVENO-90777.000)/3.00/RYD)*2./3. + X[17] += pow10(-16.80 - (WAVENO - ELIM + ELEV[17]) / 3.00 / RYD) * 2. / 3.; + // 2s2 2p2 3P0 + // ELEV=0. + if (WAVENO < ELIM - ELEV[18]) + break; + + // GLEV=1. + // Luo, D. and Pradhan, A.K. 1989, J.Phys. B, 22, 3377-3395. + // X(18)=10.^(-16.80-(WAVENO-90777.000)/3.00/RYD)/3. + // X[18]+=pow10(-16.80-(WAVENO-ELIM+ELEV[18])/3.00/RYD)*2./3.; + // Corrected to match the reference above + X[18] += pow10(-16.80 - (WAVENO - ELIM + ELEV[18]) / 3.00 / RYD) * 2. / 3.; + break; + } + + // C II 2s 2p2 4P1/2 + ELIM = 90820.42 + 43003.3; + while (1) + { + // 2s2p3 1P + // ELEV=119878. + if (WAVENO < ELIM - ELEV[19]) + break; + + // GLEV=3. + DEGEN = 3; + ZEFF2 = 4. / RYD * (ELIM - ELEV[19]); + X[19] = XKARZAS(FREQ, ZEFF2, 2, 1) * DEGEN; + // 2s2p3 3S + // ELEV=105798.7 + if (WAVENO < ELIM - ELEV[20]) + break; + + // GLEV=3. + DEGEN = 3; + ZEFF2 = 4. / RYD * (ELIM - ELEV[20]); + X[20] = XKARZAS(FREQ, ZEFF2, 2, 1) * DEGEN; + // 2s2p3 1D + // ELEV=97878. + if (WAVENO < ELIM - ELEV[21]) + break; + + // GLEV=5. + DEGEN = 3; + ZEFF2 = 4. / RYD * (ELIM - ELEV[21]); + X[21] = XKARZAS(FREQ, ZEFF2, 2, 1) * DEGEN; + // 2s2p3 3P + // ELEV=75254.93 + if (WAVENO < ELIM - ELEV[22]) + break; + + // GLEV=12. + DEGEN = 3; + ZEFF2 = 4. / RYD * (ELIM - ELEV[22]); + X[22] = XKARZAS(FREQ, ZEFF2, 2, 1) * DEGEN; + // 2s2p3 3D + // ELEV=64088.85 + if (WAVENO < ELIM - ELEV[23]) + break; + + // GLEV=15. + DEGEN = 3; + ZEFF2 = 4. / RYD * (ELIM - ELEV[23]); + X[23] = XKARZAS(FREQ, ZEFF2, 2, 1) * DEGEN; + // 2s2p3 5S + // ELEV=33735.20 + if (WAVENO < ELIM - ELEV[24]) + break; + + // GLEV=5. + DEGEN = 3; + ZEFF2 = 4. / RYD * (ELIM - ELEV[24]); + X[24] = XKARZAS(FREQ, ZEFF2, 2, 1) * DEGEN; + break; + } + + ELIM = 90820.42e0; + GFACTOR = 6.; + // N=4 TO INFINITY + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 16., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + // printf("%d %g %g %g %g %g\n", J, H, ELIM, WAVENO, ELIM-WAVENO, HCKT); + // C II 2s 2p2 4P1/2 + // ELIM=90820.42+43003.3 + for (i = 0; i < 25; i++) + H += X[i] * BOLT[i]; + return H; +} + +double MG1OP(int J) // CROSS-SECTION TIMES THE PARTITION FUNCTION +{ + static double PEACH[15][7] = + { + // TEMP: 4000 5000 6000 7000 8000 9000 10000 WAVE(A) + {-42.474, -42.350, -42.109, -41.795, -41.467, -41.159, -40.883}, // 1500 + {-41.808, -41.735, -41.582, -41.363, -41.115, -40.866, -40.631}, // 1550 + {-41.273, -41.223, -41.114, -40.951, -40.755, -40.549, -40.347}, // 1621 + {-45.583, -44.008, -42.957, -42.205, -41.639, -41.198, -40.841}, // 1622 + {-44.324, -42.747, -41.694, -40.939, -40.370, -39.925, -39.566}, // 2513 + {-50.969, -48.388, -46.630, -45.344, -44.355, -43.568, -42.924}, // 2514 + {-50.633, -48.026, -46.220, -44.859, -43.803, -42.957, -42.264}, // 3756 + {-53.028, -49.643, -47.367, -45.729, -44.491, -43.520, -42.736}, // 3757 + {-51.785, -48.352, -46.050, -44.393, -43.140, -42.157, -41.363}, // 6549 + {-52.285, -48.797, -46.453, -44.765, -43.486, -42.480, -41.668}, // 6550 + {-52.028, -48.540, -46.196, -44.507, -43.227, -42.222, -41.408}, // 7234 + {-52.384, -48.876, -46.513, -44.806, -43.509, -42.488, -41.660}, // 7235 + {-52.363, -48.856, -46.493, -44.786, -43.489, -42.467, -41.639}, // 7291 + {-54.704, -50.772, -48.107, -46.176, -44.707, -43.549, -42.611}, // 7292 + {-54.359, -50.349, -47.643, -45.685, -44.198, -43.027, -42.418}}; // 9000 + static double FREQMG[7] = {1.9341452e15, 1.8488510e15, 1.1925797e15, + 7.9804046e14, 4.5772110e14, 4.1440977e14, + 4.1113514e14}; + static double FLOG[9] = {35.32123, 35.19844, 35.15334, 34.71490, 34.31318, + 33.75728, 33.65788, 33.64994, 33.43947}; + static double TLG[7] = {8.29405, 8.51719, 8.69951, 8.85367, + 8.98720, 9.10498, 9.21034}; + double XWL1, XWL2, D, D1, DT; + int N, NT; + + NT = min(6, (int)floor(T[J] / 1000.) - 3); + if (NT < 1) + NT = 1; + DT = (TLOG[J] - TLG[NT - 1]) / (TLG[NT] - TLG[NT - 1]); + for (N = 0; N < 7; N++) + if (FREQ > FREQMG[N]) + break; + D = (FREQLG - FLOG[N]) / (FLOG[N + 1] - FLOG[N]); + if (N > 1) + N = 2 * N - 1; + D1 = 1.0 - D; + XWL1 = PEACH[N + 1][NT - 1] * D + PEACH[N][NT - 1] * D1; + XWL2 = PEACH[N + 1][NT] * D + PEACH[N][NT] * D1; + return exp(XWL1 * (1.0 - DT) + XWL2 * DT); +} + +double MG1OP_new(int J) /* Cross-section */ +{ /* This routine is based on R.L. Kurucz Atlas12 */ + static double ELEV[15] = {54676.710, 54676.438, 54192.284, 53134.642, 49346.729, + 47957.034, 47847.797, 46403.065, 43503.333, 41197.043, + 35051.264, 21919.178, 21870.464, 21850.405, 0.}; + static double GLEV[15] = {21., 7., 15., 5., 3., 15., 9., 5., 1., 3., 3., 5., 3., 1., 1.}; + static double RYD = 109732.298e0, ELIM = 61671.02e0, Z = 1., GFACTOR = 2.; + double BOLT[15], X[15], FREQ3, WAVENO, H, HCKT, ZEFF2; + int i; + + HCKT = HKT[J] * CLIGHTcm; + for (i = 0; i < 15; i++) + { + BOLT[i] = GLEV[i] * exp(-ELEV[i] * HCKT); + X[i] = 0.; + } + FREQ3 = 2.815e29 / FREQ / FREQ / FREQ * Z * Z * Z * Z; + WAVENO = FREQ / CLIGHTcm; + + // 3s4f 3F + // ELEV=54676.710 + if (WAVENO < ELIM - ELEV[0]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + // Commented out because all X are zero. + // for(i=0; i<15; i++) H+=X[i]*BOLT[i]; + return H; + } + // GLEV=21. + ZEFF2 = 16. / RYD * (ELIM - ELEV[0]); + X[0] = XKARZAS(FREQ, ZEFF2, 4, 3); + // 3s4f 1F + // ELEV=54676.438 + if (WAVENO < ELIM - ELEV[1]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 1; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=7. + ZEFF2 = 16. / RYD * (ELIM - ELEV[1]); + X[1] = XKARZAS(FREQ, ZEFF2, 4, 3); + // 3s4d 3D + // ELEV=54192.284 + if (WAVENO < ELIM - ELEV[2]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 2; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=15. + ZEFF2 = 16. / RYD * (ELIM - ELEV[2]); + X[2] = XKARZAS(FREQ, ZEFF2, 4, 2); + // 3s4d 1D + // ELEV=53134.642 + if (WAVENO < ELIM - ELEV[3]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 3; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=5. + ZEFF2 = 16. / RYD * (ELIM - ELEV[3]); + X[3] = XKARZAS(FREQ, ZEFF2, 4, 2); + // 3s4p 1P + // ELEV=49346.729 + if (WAVENO < ELIM - ELEV[4]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 4; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=3. + ZEFF2 = 16. / RYD * (ELIM - ELEV[4]); + X[4] = XKARZAS(FREQ, ZEFF2, 4, 1); + // 3s3d 3D + // ELEV=47957.034 + if (WAVENO < ELIM - ELEV[5]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 5; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=15. + X[5] = 25.e-18 * pow(13713.986e0 / WAVENO, 2.7); + // 3s4p 3P + // ELEV=47847.797 + if (WAVENO < ELIM - ELEV[6]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 6; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=9. + X[6] = 33.8e-18 * pow((13823.223e0 / WAVENO), 2.8); + // 3s3d 1D + // ELEV=46403.065 + if (WAVENO < ELIM - ELEV[7]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 7; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=5. + X[7] = 45.e-18 * pow((15267.955e0 / WAVENO), 2.7); + // 3s4s 1S + // ELEV=43503.333 + if (WAVENO < ELIM - ELEV[8]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 8; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=1. + X[8] = 0.43e-18 * pow((18167.687e0 / WAVENO), 2.6); + // 3s4s 3S + // ELEV=41197.043 + if (WAVENO < ELIM - ELEV[9]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 9; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=3. + X[9] = 2.1e-18 * pow((20473.617e0 / WAVENO), 2.6); + // 2s3p 1P + // ELEV=35051.264 + if (WAVENO < ELIM - ELEV[10]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 10; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=3. + X[10] = 16.e-18 * pow((26619.756e0 / WAVENO), 2.1) - + 7.8e-18 * pow((26619.756e0 / WAVENO), 9.5); + // 3s3p 3P + // ELEV=21911.178 + if (WAVENO < ELIM - ELEV[11]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 11; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=5. + ZEFF2 = 9. / RYD * (ELIM - ELEV[11]); + X[11] = 20.e-18 * pow(39759.842e0 / WAVENO, 2.7); + X[11] = max(X[11], 40.e-18 * pow(39759.842e0 / WAVENO, 14.)); + // 3s3p 3P + // ELEV=21870.464 + if (WAVENO < ELIM - ELEV[12]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 12; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=3. + ZEFF2 = 9. / RYD * (ELIM - ELEV[12]); + X[12] = 20.e-18 * pow((39759.842 / WAVENO), 2.7); + X[12] = max(X[12], 40.e-18 * pow((39759.842e0 / WAVENO), 14.)); + // 3s3p 3P0 + // ELEV=21850.405 + if (WAVENO < ELIM - ELEV[13]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 13; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=1. + ZEFF2 = 9. / RYD * (ELIM - ELEV[13]); + X[13] = 20.e-18 * pow((39759.842e0 / WAVENO), 2.7); + X[13] = max(X[13], 40.e-18 * pow((39759.842e0 / WAVENO), 14.)); + // 3s2 1S + // ELEV=0. + if (WAVENO < ELIM - ELEV[14]) + { + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 14; i++) + H += X[i] * BOLT[i]; + return H; + } + // GLEV=1. + X[14] = 1.1e-18 * pow((ELIM - ELEV[14]) / WAVENO, 10.); + H = FREQ3 * GFACTOR * 2. / 2. / (RYD * Z * Z * HCKT) * + (exp(-max(ELIM - RYD * Z * Z / 25., ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (i = 0; i < 15; i++) + H += X[i] * BOLT[i]; + return H; +} + +double AL1OP(int J) +{ + return (FREQ >= 1.443e15) ? 2.1e-17 * pow(1.443e15 / FREQ, 3.) * 6 : 0.; +} + +double AL1OP_new(int J) /* Cross-section */ +{ /* This routine is based on R.L. Kurucz Atlas12 */ + double ELIM, WAVENO, F1, F2, al1op; + + WAVENO = FREQ / CLIGHTcm; + ELIM = 48278.37e0; + + if (WAVENO < (ELIM - 112.061e0)) + { + al1op = 0.; + } + else if (WAVENO >= (ELIM - 112.061e0) && WAVENO < ELIM) + { + // 3s2 3p 2P3/2 + // al1op=6.5e-17*((ELIM-112.061e0)/WAVENO)^5*4. + F1 = (ELIM - 112.061e0) / WAVENO; + F1 = F1 * F1 * F1 * F1 * F1 * 4.; + al1op = 6.5e-17 * F1; + } + else + { + // 3s2 3p 2P1/2 + // al1op=6.5e-17*((ELIM-112.061e0)/WAVENO)^5*4.+ + // 6.5E-17*(ELIM/WAVENO)^5*2.; + F1 = (ELIM - 112.061e0) / WAVENO; + F1 = F1 * F1 * F1 * F1 * F1 * 4.; + F2 = ELIM / WAVENO; + F2 = F2 * F2 * F2 * F2 * F2 * 2.; + al1op = 6.5e-17 * (F1 + F2); + } + return al1op; +} + +double SI1OP(int J) /* Cross-section */ +{ + static double PEACH[19][9] = + /* TEMP:4000 5000 6000 7000 8000 9000 10000 11000 12000 WAVE(A)*/ + {{38.136, 38.138, 38.140, 38.141, 38.143, 38.144, 38.144, 38.145, 38.145}, /* 1200 */ + {37.834, 37.839, 37.843, 37.847, 37.850, 37.853, 37.855, 37.857, 37.858}, /* 1400 */ + {37.898, 37.898, 37.897, 37.897, 37.897, 37.896, 37.895, 37.895, 37.894}, /* 1519 */ + {40.737, 40.319, 40.047, 39.855, 39.714, 39.604, 39.517, 39.445, 39.385}, /* 1520 */ + {40.581, 40.164, 39.893, 39.702, 39.561, 39.452, 39.366, 39.295, 39.235}, /* 1676 */ + {45.521, 44.456, 43.753, 43.254, 42.878, 42.580, 42.332, 42.119, 41.930}, /* 1677 */ + {45.520, 44.455, 43.752, 43.251, 42.871, 42.569, 42.315, 42.094, 41.896}, /* 1978 */ + {55.068, 51.783, 49.553, 47.942, 46.723, 45.768, 44.997, 44.360, 43.823}, /* 1979 */ + {53.868, 50.369, 48.031, 46.355, 45.092, 44.104, 43.308, 42.652, 42.100}, /* 5379 */ + {54.133, 50.597, 48.233, 46.539, 45.261, 44.262, 43.456, 42.790, 42.230}, /* 5380 */ + {54.051, 50.514, 48.150, 46.454, 45.176, 44.175, 43.368, 42.702, 42.141}, /* 5624 */ + {54.442, 50.854, 48.455, 46.733, 45.433, 44.415, 43.592, 42.912, 42.340}, /* 5625 */ + {54.320, 50.722, 48.313, 46.583, 45.277, 44.251, 43.423, 42.738, 42.160}, /* 6260 */ + {55.691, 51.965, 49.444, 47.615, 46.221, 45.119, 44.223, 43.478, 42.848}, /* 6261 */ + {55.661, 51.933, 49.412, 47.582, 46.188, 45.085, 44.189, 43.445, 42.813}, /* 6349 */ + {55.973, 52.193, 49.630, 47.769, 46.349, 45.226, 44.314, 43.555, 42.913}, /* 6350 */ + {55.922, 52.141, 49.577, 47.715, 46.295, 45.172, 44.259, 43.500, 42.858}, /* 6491 */ + {56.828, 52.821, 50.110, 48.146, 46.654, 45.477, 44.522, 43.730, 43.061}, /* 6492 */ + {56.657, 52.653, 49.944, 47.983, 46.491, 45.315, 44.360, 43.569, 42.901}}; /*6900 */ + /* 3P,1D,1S,1D,3D,3F,1D,3P */ + static double FREQSI[9] = {2.1413750e15, 1.97231650e15, 1.7879689e15, + 1.5152920e15, 0.55723927e15, 5.3295914e14, + 4.7886458e14, 4.72164220e14, 4.6185133e14}; + static double FLOG[11] = {35.45438, 35.30022, 35.21799, 35.11986, 34.95438, + 33.95402, 33.90947, 33.80244, 33.78835, 33.76626, + 33.70518}; + static double TLG[9] = {8.29405, 8.51719, 8.69951, 8.85367, 8.98720, + 9.10498, 9.21034, 9.30565, 9.39266}; + double D, DT, DD, XWL1, XWL2; + int NT, N; + + NT = min(8, (int)floor(T[J] / 1000.) - 3); + if (NT < 1) + NT = 1; + DT = (TLOG[J] - TLG[NT - 1]) / (TLG[NT] - TLG[NT - 1]); + for (N = 0; N < 9; N++) + if (FREQ > FREQSI[N]) + break; + D = (FREQLG - FLOG[N]) / (FLOG[N + 1] - FLOG[N]); + if (N > 1) + N = 2 * N - 1; + DD = 1. - D; + XWL1 = PEACH[N + 1][NT - 1] * D + PEACH[N][NT - 1] * DD; + XWL2 = PEACH[N + 1][NT] * D + PEACH[N][NT] * DD; + return exp(-(XWL1 * (1. - DT) + XWL2 * DT)) * 9.; +} + +double SI1OP_new(int J) /* Cross-section */ +{ /* This routine is based on R.L. Kurucz Atlas12 */ + static double ELEV[33] = { + 59962.284, 59100., 59077.112, 58893.40, 58801.529, + 58777., 57488.974, 56503.346, 54225.621, 53387.34, + 53362.24, 51612.012, 50533.424, 50189.389, 49965.894, + 49399.670, 49128.131, 48161.459, 47351.554, 47284.061, + 40991.884, 39859.920, 15394.370, 6298.850, 223.157, + 77.115, 0.000, 94000., 79664.0, 72000., + 56698.738, 45303.310, 33326.053}; + static double GLEV[33] = { + 9., 56., 15., 7., 3., 28., 21., 5., 15., 3., 7., 1., 9., 5., 21., + 3., 9., 15., 5., 3., 3., 9., 1., 5., 5., 3., 1., 3., 3., 5., 12., 15., 5.}; + double BOLT[33], X[33], HCKT, FREQ3, WAVENO, ELIM, RYD, ZEFF2, EPS, RESON1, + DEGEN, GFACTOR, aSi1op; + int I; + + HCKT = HKT[J] * CLIGHTcm; + FREQ3 = 2.815E29 / FREQ / FREQ / FREQ; + WAVENO = FREQ / CLIGHTcm; + RYD = 109732.298e0; + + for (I = 0; I < 33; I++) + { + BOLT[I] = GLEV[I] * exp(-ELEV[I] * HCKT); + X[I] = 0.; + } + + while (1) + { + // Si II 3s2 3p 2P average + ELIM = 65939.18e0; + + // 3s2 3p4d 3P + // ELEV=59962.284 + if (WAVENO < ELIM - ELEV[0]) + break; + + // GLEV=9. + ZEFF2 = 16. / RYD * (ELIM - ELEV[0]); + X[0] = XKARZAS(FREQ, ZEFF2, 4, 2); + // 3s2 3p4f (2P3/2)4f + // ELEV=59100. + if (WAVENO < ELIM - ELEV[1]) + break; + + // GLEV=56. + ZEFF2 = 16. / RYD * (ELIM - ELEV[1]); + X[1] = XKARZAS(FREQ, ZEFF2, 4, 3); + // 3s2 3p4d 3D + // ELEV=59077.112 + if (WAVENO < ELIM - ELEV[2]) + break; + + // GLEV=15. + ZEFF2 = 16. / RYD * (ELIM - ELEV[2]); + X[2] = XKARZAS(FREQ, ZEFF2, 4, 2); + // 3s2 3p4d 1F + // ELEV=58893.40 + if (WAVENO < ELIM - ELEV[3]) + break; + + // GLEV=7. + ZEFF2 = 16. / RYD * (ELIM - ELEV[3]); + X[3] = XKARZAS(FREQ, ZEFF2, 4, 2); + // 3s2 3p4d 1P + // ELEV=58801.529 + if (WAVENO < ELIM - ELEV[4]) + break; + + // GLEV=3. + ZEFF2 = 16. / RYD * (ELIM - ELEV[4]); + X[4] = XKARZAS(FREQ, ZEFF2, 4, 2); + // 3s2 3p4f (2P1/2)4f + // ELEV=58777. + if (WAVENO < ELIM - ELEV[5]) + break; + + // GLEV=28. + ZEFF2 = 16. / RYD * (ELIM - ELEV[5]); + X[5] = XKARZAS(FREQ, ZEFF2, 4, 3); + // 3s2 3p4d 3F + // ELEV=57488.974 + if (WAVENO < ELIM - ELEV[6]) + break; + + // GLEV=21. + ZEFF2 = 16. / RYD * (ELIM - ELEV[6]); + X[6] = XKARZAS(FREQ, ZEFF2, 4, 2); + // 3s2 3p4d 1D + // ELEV=56503.346 + if (WAVENO < ELIM - ELEV[7]) + break; + + // GLEV=5. + ZEFF2 = 16. / RYD * (ELIM - ELEV[7]); + X[7] = XKARZAS(FREQ, ZEFF2, 4, 2); + // 3s2 3p3d 3D + // ELEV=54225.621 + if (WAVENO < ELIM - ELEV[8]) + break; + + // GLEV=15. + ZEFF2 = 9. / RYD * (ELIM - ELEV[8]); + X[8] = XKARZAS(FREQ, ZEFF2, 3, 2); + // 3s2 3p3d 1P + // ELEV=53387.34 + if (WAVENO < ELIM - ELEV[9]) + break; + + // GLEV=3. + ZEFF2 = 9. / RYD * (ELIM - ELEV[9]); + X[9] = XKARZAS(FREQ, ZEFF2, 3, 2); + // 3s2 3p3d 1F + // ELEV=53362.24 + if (WAVENO < ELIM - ELEV[10]) + break; + + // GLEV=7. + ZEFF2 = 9. / RYD * (ELIM - ELEV[10]); + X[10] = XKARZAS(FREQ, ZEFF2, 3, 2); + // 3s2 3p4p 1S + // ELEV=51612.012 + if (WAVENO < ELIM - ELEV[11]) + break; + + // GLEV=1. + ZEFF2 = 16. / RYD * (ELIM - ELEV[11]); + X[11] = XKARZAS(FREQ, ZEFF2, 4, 1); + // 3s2 3p3d 3P + // ELEV=50533.424 + if (WAVENO < ELIM - ELEV[12]) + break; + + // GLEV=9. + ZEFF2 = 9. / RYD * (ELIM - ELEV[12]); + X[12] = XKARZAS(FREQ, ZEFF2, 3, 2); + // 3s2 3p4p 1D + // ELEV=50189.389 + if (WAVENO < ELIM - ELEV[13]) + break; + + // GLEV=5. + ZEFF2 = 16. / RYD * (ELIM - ELEV[13]); + X[13] = XKARZAS(FREQ, ZEFF2, 4, 1); + // 3s2 3p3d 3F + // ELEV=49965.894 + if (WAVENO < ELIM - ELEV[14]) + break; + + // GLEV=21. + ZEFF2 = 9. / RYD * (ELIM - ELEV[14]); + X[14] = XKARZAS(FREQ, ZEFF2, 3, 2); + // 3s2 3p4p 3S + // ELEV=49399.670 + if (WAVENO < ELIM - ELEV[15]) + break; + + // GLEV=3. + ZEFF2 = 16. / RYD * (ELIM - ELEV[15]); + X[15] = XKARZAS(FREQ, ZEFF2, 4, 1); + // 3s2 3p4p 3P + // ELEV=49128.131 + if (WAVENO < ELIM - ELEV[16]) + break; + + // GLEV=9. + ZEFF2 = 16. / RYD * (ELIM - ELEV[16]); + X[16] = XKARZAS(FREQ, ZEFF2, 4, 1); + // 3s2 3p4p 3D + // ELEV=48161.459 + if (WAVENO < ELIM - ELEV[17]) + break; + + // GLEV=15. + ZEFF2 = 16. / RYD * (ELIM - ELEV[17]); + X[17] = XKARZAS(FREQ, ZEFF2, 4, 1); + // 3s2 3p3d 1D + // ELEV=47351.554 + if (WAVENO < ELIM - ELEV[18]) + break; + + // GLEV=5. + ZEFF2 = 9. / RYD * (ELIM - ELEV[18]); + X[18] = XKARZAS(FREQ, ZEFF2, 3, 2); + // 2s2 3p4p 1P + // ELEV=47284.061 + if (WAVENO < ELIM - ELEV[19]) + break; + + // GLEV=3. + ZEFF2 = 16. / RYD * (ELIM - ELEV[19]); + X[19] = XKARZAS(FREQ, ZEFF2, 4, 1); + // 3s2 3p4s 1P + // ELEV=40991.884 + if (WAVENO < ELIM - ELEV[20]) + break; + + // GLEV=3. + ZEFF2 = 16. / RYD * (ELIM - ELEV[20]); + X[20] = XKARZAS(FREQ, ZEFF2, 4, 0); + // 3s2 3p4s 3P + // ELEV=39859.920 + if (WAVENO < ELIM - ELEV[21]) + break; + + // GLEV=9. + ZEFF2 = 16. / RYD * (ELIM - ELEV[21]); + X[21] = XKARZAS(FREQ, ZEFF2, 4, 0); + break; + } + + // Si II 3s2 3p 2P1/2 + ELIM = 65747.55e0; + + while (1) + { + // 3s2 3p2 1S + // ELEV=15394.370 + if (WAVENO < ELIM - ELEV[22]) + break; + + // GLEV=1. + EPS = (WAVENO - 70000.e0) * 2.e0 / 6500.e0; + // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. + RESON1 = (97.e-18 * EPS + 94.e-18) / (EPS * EPS + 1.); + X[22] = (37.e-18 * pow(50353.180e0 / WAVENO, 2.40) + RESON1) / 3.; + // 3s2 3p2 1D + // ELEV=6298.850 + if (WAVENO < ELIM - ELEV[23]) + break; + + // GLEV=5. + // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. + EPS = (WAVENO - 78600.) * 2. / 13000.; + RESON1 = (-10.e-18 * EPS + 77.e-18) / (EPS * EPS + 1.); + X[23] = (24.5e-18 * pow(59448.70e0 / WAVENO, 1.85) + RESON1) / 3.; + // 3s2 3p2 3P2 + // ELEV=223.157 + if (WAVENO < ELIM - ELEV[24]) + break; + + // GLEV=5. + // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. + if (WAVENO <= 74000.e0) + X[24] = 72.e-18 * pow(65524.393e0 / WAVENO, 1.90) / 3.; + else + X[24] = 93.e-18 * pow(65524.393e0 / WAVENO, 4.00) / 3.; + // 3s2 3p2 3P1 + // ELEV=77.115 + if (WAVENO < ELIM - ELEV[25]) + break; + + // GLEV=3. + // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. + if (WAVENO <= 74000.e0) + X[25] = 72.e-18 * pow(65524.393e0 / WAVENO, 1.90) * 2. / 3.; + else + X[25] = 93.e-18 * pow(65524.393e0 / WAVENO, 4.00) * 2. / 3.; + // 3s2 3p2 3P0 + // ELEV=0.00 + if (WAVENO < ELIM - ELEV[26]) + break; + + // GLEV=1. + // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. + if (WAVENO <= 74000.e0) + X[26] = 72.e-18 * pow(65524.393e0 / WAVENO, 1.90) / 3.; + else + X[26] = 93.e-18 * pow(65524.393e0 / WAVENO, 4.00) / 3.; + break; + } + + // Si II 3s2 3p 2P3/2 + ELIM = 65747.55e0 + 287.45e0; + + while (1) + { + // 3s2 3p2 1S + // ELEV=15394.370 + if (WAVENO < ELIM - ELEV[22]) + break; + // GLEV=1. + EPS = (WAVENO - 70000.e0) * 2. / 6500.e0; + // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. + RESON1 = (97.e-18 * EPS + 94.e-18) / (EPS * EPS + 1.); + X[22] += (37.e-18 * pow(50353.180e0 / WAVENO, 2.40) + RESON1) * 2. / 3.; + // 3s2 3p2 1D + // ELEV=6298.850 + if (WAVENO < ELIM - ELEV[23]) + break; + + // GLEV=5. + // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. + EPS = (WAVENO - 78600.e0) * 2. / 13000.e0; + RESON1 = (-10.e-18 * EPS + 77.e-18) / (EPS * EPS + 1.); + X[23] += (24.5e-18 * pow(59448.700e0 / WAVENO, 1.85) + RESON1) * 2. / 3.; + // 3s2 3p2 3P2 + // ELEV=223.157 + if (WAVENO < ELIM - ELEV[24]) + break; + + // GLEV=5. + // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. + if (WAVENO <= 74000.e0) + X[24] += 72.e-18 * pow(65524.393e0 / WAVENO, 1.90) * 2. / 3.; + else + X[24] += 93.e-18 * pow(65524.393e0 / WAVENO, 4.00) * 2. / 3.; + // 3s2 3p2 3P1 + // ELEV=77.115 + if (WAVENO < ELIM - ELEV[25]) + break; + + // GLEV=3. + // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. + if (WAVENO <= 74000.e0) + X[25] += 72.e-18 * pow(65524.393e0 / WAVENO, 1.90) * 2. / 3.; + else + X[25] += 93.e-18 * pow(65524.393e0 / WAVENO, 4.00) * 2. / 3.; + // 3s2 3p2 3P0 + // ELEV=0.00 + if (WAVENO < ELIM - ELEV[26]) + break; + + // GLEV=1. + // fits to Nahar, S.N. and Pradhan, A.K. J.Phys.B 26, 1109-1127, 1993. + if (WAVENO <= 74000.e0) + X[26] += 72.e-18 * pow(65524.393e0 / WAVENO, 1.90) * 2. / 3.; + else + X[26] += 93.e-18 * pow(65524.393e0 / WAVENO, 4.00) * 2. / 3.; + break; + } + + // Si II 3s 3p2 4P1/2 + ELIM = 65747.5e0 + 42824.35e0; + + while (1) + { + // 3s3p3 1P + // ELEV=94000. + if (WAVENO < ELIM - ELEV[27]) + break; + + // GLEV=3. + DEGEN = 3.; + ZEFF2 = 9. / RYD * (ELIM - ELEV[27]); + X[27] = XKARZAS(FREQ, ZEFF2, 3, 1) * DEGEN; + // 3s3p3 3S + // guess + // ELEV=79664.0 + if (WAVENO < ELIM - ELEV[28]) + break; + + // GLEV=3. + DEGEN = 3.; + ZEFF2 = 9. / RYD * (ELIM - ELEV[28]); + X[28] = XKARZAS(FREQ, ZEFF2, 3, 1) * DEGEN; + // 3s3p3 1D + // guess + // ELEV=72000. + if (WAVENO < ELIM - ELEV[29]) + break; + + // GLEV=5. + ZEFF2 = 9. / RYD * (ELIM - ELEV[29]); + X[29] = XKARZAS(FREQ, ZEFF2, 3, 1) * DEGEN; + // 3s3p3 3P + // ELEV=56698.738 + if (WAVENO < ELIM - ELEV[30]) + break; + + // GLEV=12. + ZEFF2 = 9. / RYD * (ELIM - ELEV[30]); + X[30] = XKARZAS(FREQ, ZEFF2, 3, 1) * DEGEN; + // 2s2p3 3D + // ELEV=45303.310 + if (WAVENO < ELIM - ELEV[31]) + break; + + // GLEV=15. + ZEFF2 = 9. / RYD * (ELIM - ELEV[31]); + X[31] = XKARZAS(FREQ, ZEFF2, 3, 1) * DEGEN; + // 2s2p3 5S + // ELEV=33326.053 + if (WAVENO < ELIM - ELEV[32]) + break; + + // GLEV=5. + ZEFF2 = 9. / RYD * (ELIM - ELEV[32]); + X[32] = XKARZAS(FREQ, ZEFF2, 3, 1) * DEGEN; + break; + } + + ELIM = 65747.55e0; + GFACTOR = 6.; + + // N=5 TO INFINITY + aSi1op = FREQ3 * GFACTOR * 2. / 2. / (RYD * HCKT) * + (exp(-max(ELIM - RYD, ELIM - WAVENO) * HCKT) - exp(-ELIM * HCKT)); + for (I = 0; I < 33; I++) + aSi1op += X[I] * BOLT[I]; + return aSi1op; +} + +double FE1OP(int J) +{ + /* + Cross-section time partition functions + This routine is based on R.L. Kurucz Atlas12 + */ + static double G[48] = {25., 35., 21., 15., 9., 35., 33., 21., 27., 49., 9., 21., + 27., 9., 9., 25., 33., 15., 35., 3., 5., 11., 15., 13., + 15., 9., 21., 15., 21., 25., 35., 9., 5., 45., 27., 21., + 15., 21., 15., 25., 21., 35., 5., 15., 45., 35., 55., 25.}; + static double E[48] = {500., 7500., 12500., 17500., 19000., 19500., 19500., + 21000., 22000., 23000., 23000., 24000., 24000., 24500., + 24500., 26000., 26500., 26500., 27000., 27500., 28500., + 29000., 29500., 29500., 29500., 30000., 31500., 31500., + 33500., 33500., 34000., 34500., 34500., 35000., 35500., + 37000., 37000., 37000., 38500., 40000., 40000., 41000., + 41000., 43000., 43000., 43000., 43000., 44000.}; + static double WNO[48] = {63500., 58500., 53500., 59500., 45000., 44500., 44500., + 43000., 58000., 41000., 54000., 40000., 40000., 57500., + 55500., 38000., 57500., 57500., 37000., 54500., 53500., + 55000., 34500., 34500., 34500., 34000., 32500., 32500., + 32500., 32500., 32000., 29500., 29500., 31000., 30500., + 29000., 27000., 54000., 27500., 24000., 47000., 23000., + 44000., 42000., 42000., 21000., 42000., 42000.}; + double BOLT, XSECT, WAVENO, FE1OPACITY, XXX; + int I; + + WAVENO = FREQ / CLIGHTcm; + if (WAVENO < 21000.) + return 0.; + FE1OPACITY = 0.; + for (I = 0; I < 48; I++) + { + BOLT = G[I] * exp(-E[I] * CLIGHTcm * HKT[J]); + if (WNO[I] < WAVENO) + { + XXX = ((WNO[I] + 3000. - WAVENO) / WNO[I] / .1); + XSECT = 3.e-18 / (1. + XXX * XXX * XXX * XXX); + } + else + XSECT = 0.; + FE1OPACITY += XSECT * BOLT; + } + return FE1OPACITY; +} + +double FE1OP_new(int J) +{ + /* + Cross-sections of Fe 1 photoionization time + This routine is based on data provided by Bautista + described in Bautista et al. 2017, A&A 606, 127 + */ + static double WN0 = 10000.000, WNSTEP = 20.000; + static int n_WN = 12001, n_Ebin = 78, first = 1; + static double Ebin[78], GCROSS[2401][78]; + double WAVENO, BOLT, FACTOR, kT_eV, fe1op; + int i_wn, i_en, i; + + if (first) + { + char path[512]; + int headlen; + char head[2048]; + float delta; + FILE *fe1op_data; + + strncpy(path, PATH, PATHLEN + 1); + strcat(path, DATAFILE_FE); + fe1op_data = fopen(path, "rb"); + + i = fread(&headlen, sizeof(int), 1, fe1op_data); + if (change_byte_order) + headlen = *(int *)ByteSwap((char *)&headlen, 4); + i = fread(head, 1, headlen, fe1op_data); + + i = fread(&delta, sizeof(float), 1, fe1op_data); + if (change_byte_order) + delta = *(float *)ByteSwap((char *)&delta, 4); + + i = fread(&n_Ebin, sizeof(int), 1, fe1op_data); + if (change_byte_order) + n_Ebin = *(int *)ByteSwap((char *)&n_Ebin, 4); + i = fread(Ebin, sizeof(double), n_Ebin, fe1op_data); + if (change_byte_order) + { + for (i_en = 0; i_en < n_Ebin; i_en++) + Ebin[i_en] = *(double *)ByteSwap((char *)(Ebin + i_en), 8); + } + + i = fread(&n_WN, sizeof(int), 1, fe1op_data); + if (change_byte_order) + n_WN = *(int *)ByteSwap((char *)&n_WN, 4); + + i = fread(&WN0, sizeof(double), 1, fe1op_data); + if (change_byte_order) + WN0 = *(double *)ByteSwap((char *)&WN0, 8); + + i = fread(&WNSTEP, sizeof(double), 1, fe1op_data); + if (change_byte_order) + WNSTEP = *(double *)ByteSwap((char *)&WNSTEP, 8); + + i = fread(GCROSS, sizeof(double), n_Ebin * n_WN, fe1op_data); + if (change_byte_order) + { + for (i_en = 0; i_en < n_Ebin; i_en++) + for (i_wn = 0; i_wn < n_WN; i_wn++) + GCROSS[i_en][i_wn] = *(double *)ByteSwap((char *)(GCROSS + i_wn * 78 + i_en), 8); + } + fclose(fe1op_data); + first = 0; + } + + WAVENO = FREQ / CLIGHTcm; + kT_eV = TK[J] / 1.602176565e-12; // Changing kT from erg/K to eV/K + if (WAVENO < WN0 || WAVENO > WN0 + WNSTEP * (n_WN - 1)) + return 0.; + i_wn = (WAVENO - WN0) / WNSTEP; + FACTOR = (WAVENO - WN0 - i_wn * WNSTEP) / WNSTEP; + fe1op = 0.e0; + for (i_en = 0; i_en < n_Ebin; i_en++) + { + BOLT = exp(-Ebin[i_en] / kT_eV); + fe1op += ((GCROSS[i_wn + 1][i_en] - GCROSS[i_wn][i_en]) * FACTOR + GCROSS[i_wn][i_en]) * BOLT; + } + return fe1op; /// PARTITION_FUNCTIONS[J][IXFE1]; +} + +double CHOP(int J) /* Cross-section for CH molecule */ +{ + static double CROSSCH[105][15] = + {{-38.000, -38.000, -38.000, -38.000, -38.000, -38.000, -38.000, // 0.1 + -38.000, -38.000, -38.000, -38.000, -38.000, -38.000, -38.000, -38.000}, // 0.1 + {-32.727, -31.151, -30.133, -29.432, -28.925, -28.547, -28.257, // 0.2 + -28.030, -27.848, -27.701, -27.580, -27.479, -27.395, -27.322, -27.261}, // 0.2 + {-31.588, -30.011, -28.993, -28.290, -27.784, -27.405, -27.115, // 0.3 + -26.887, -26.705, -26.558, -26.437, -26.336, -26.251, -26.179, -26.117}, // 0.3 + {-30.407, -28.830, -27.811, -27.108, -26.601, -26.223, -25.932, // 0.4 + -25.705, -25.523, -25.376, -25.255, -25.154, -25.069, -24.997, -24.935}, // 0.4 + {-29.513, -27.937, -26.920, -26.218, -25.712, -25.334, -25.043, // 0.5 + -24.816, -24.635, -24.487, -24.366, -24.266, -24.181, -24.109, -24.047}, // 0.5 + {-28.910, -27.341, -26.327, -25.628, -25.123, -24.746, -24.457, // 0.6 + -24.230, -24.049, -23.902, -23.782, -23.681, -23.597, -23.525, -23.464}, // 0.6 + {-28.517, -26.961, -25.955, -25.261, -24.760, -24.385, -24.098, // 0.7 + -23.873, -23.694, -23.548, -23.429, -23.329, -23.245, -23.174, -23.113}, // 0.7 + {-28.213, -26.675, -25.680, -24.993, -24.497, -24.127, -23.843, // 0.8 + -23.620, -23.443, -23.299, -23.181, -23.082, -22.999, -22.929, -22.869}, // 0.8 + {-27.942, -26.427, -25.446, -24.769, -24.280, -23.915, -23.635, // 0.9 + -23.416, -23.241, -23.100, -22.983, -22.887, -22.805, -22.736, -22.677}, // 0.9 + {-27.706, -26.210, -25.241, -24.572, -24.088, -23.728, -23.451, // 1.0 + -23.235, -23.063, -22.923, -22.808, -22.713, -22.633, -22.565, -22.507}, // 1.0 + {-27.475, -26.000, -25.043, -24.382, -23.905, -23.548, -23.275, // 1.1 + -23.062, -22.891, -22.753, -22.640, -22.546, -22.467, -22.400, -22.343}, // 1.1 + {-27.221, -25.783, -24.844, -24.193, -23.723, -23.372, -23.102, // 1.2 + -22.892, -22.724, -22.588, -22.476, -22.384, -22.306, -22.240, -22.184}, // 1.2 + {-26.863, -25.506, -24.607, -23.979, -23.523, -23.182, -22.919, // 1.3 + -22.714, -22.550, -22.417, -22.309, -22.218, -22.142, -22.078, -22.023}, // 1.3 + {-26.685, -25.347, -24.457, -23.835, -23.382, -23.044, -22.784, // 1.4 + -22.580, -22.418, -22.286, -22.178, -22.089, -22.014, -21.950, -21.896}, // 1.4 + {-26.085, -24.903, -24.105, -23.538, -23.120, -22.805, -22.561, // 1.5 + -22.370, -22.217, -22.093, -21.991, -21.906, -21.835, -21.775, -21.723}, // 1.5 + {-25.902, -24.727, -23.936, -23.376, -22.964, -22.654, -22.415, // 1.6 + -22.227, -22.076, -21.955, -21.855, -21.772, -21.702, -21.644, -21.593}, // 1.6 + {-25.215, -24.196, -23.510, -23.019, -22.655, -22.378, -22.163, // 1.7 + -21.992, -21.855, -21.744, -21.653, -21.577, -21.513, -21.459, -21.412}, // 1.7 + {-24.914, -23.937, -23.284, -22.820, -22.475, -22.212, -22.007, // 1.8 + -21.845, -21.715, -21.609, -21.522, -21.449, -21.388, -21.336, -21.292}, // 1.8 + {-24.519, -23.637, -23.039, -22.606, -22.281, -22.030, -21.834, // 1.9 + -21.678, -21.552, -21.450, -21.365, -21.295, -21.236, -21.185, -21.142}, // 1.9 + {-24.086, -23.222, -22.650, -22.246, -21.948, -21.722, -21.546, // 2.0 + -21.407, -21.296, -21.205, -21.131, -21.070, -21.018, -20.974, -20.937}, // 2.0 + {-23.850, -23.018, -22.472, -22.088, -21.805, -21.590, -21.422, // 2.1 + -21.289, -21.182, -21.095, -21.024, -20.964, -20.914, -20.872, -20.835}, // 2.1 + {-23.136, -22.445, -21.994, -21.676, -21.440, -21.259, -21.117, // 2.2 + -21.004, -20.912, -20.837, -20.775, -20.723, -20.679, -20.642, -20.611}, // 2.2 + {-23.199, -22.433, -21.927, -21.573, -21.314, -21.119, -20.969, // 2.3 + -20.851, -20.758, -20.682, -20.621, -20.571, -20.529, -20.493, -20.463}, // 2.3 + {-22.696, -22.020, -21.585, -21.286, -21.071, -20.912, -20.791, // 2.4 + -20.697, -20.622, -20.563, -20.514, -20.475, -20.442, -20.414, -20.391}, // 2.4 + {-22.119, -21.557, -21.194, -20.943, -20.761, -20.624, -20.518, // 2.5 + -20.434, -20.367, -20.313, -20.268, -20.231, -20.201, -20.175, -20.153}, // 2.5 + {-21.855, -21.300, -20.931, -20.673, -20.485, -20.344, -20.235, // 2.6 + -20.151, -20.084, -20.031, -19.988, -19.953, -19.924, -19.900, -19.880}, // 2.6 + {-21.126, -20.673, -20.382, -20.184, -20.044, -19.943, -19.868, // 2.7 + -19.811, -19.769, -19.736, -19.710, -19.690, -19.674, -19.662, -19.652}, // 2.7 + {-20.502, -20.150, -19.922, -19.766, -19.657, -19.578, -19.520, // 2.8 + -19.478, -19.446, -19.422, -19.404, -19.390, -19.379, -19.371, -19.365}, // 2.8 + {-20.030, -19.724, -19.530, -19.399, -19.309, -19.245, -19.199, // 2.9 + -19.166, -19.142, -19.125, -19.112, -19.103, -19.096, -19.091, -19.088}, // 2.9 + {-19.640, -19.364, -19.189, -19.074, -18.996, -18.943, -18.906, // 3.0 + -18.881, -18.863, -18.852, -18.844, -18.839, -18.837, -18.836, -18.836}, // 3.0 + {-19.333, -19.092, -18.939, -18.838, -18.770, -18.725, -18.695, // 3.1 + -18.675, -18.662, -18.655, -18.651, -18.649, -18.649, -18.651, -18.653}, // 3.1 + {-19.070, -18.880, -18.756, -18.674, -18.621, -18.585, -18.562, // 3.2 + -18.548, -18.540, -18.536, -18.536, -18.537, -18.539, -18.542, -18.546}, // 3.2 + {-18.851, -18.708, -18.617, -18.558, -18.521, -18.498, -18.484, // 3.3 + -18.477, -18.475, -18.476, -18.478, -18.482, -18.487, -18.493, -18.498}, // 3.3 + {-18.709, -18.599, -18.533, -18.494, -18.471, -18.459, -18.454, // 3.4 + -18.454, -18.457, -18.462, -18.469, -18.476, -18.483, -18.490, -18.498}, // 3.4 + {-18.656, -18.572, -18.524, -18.497, -18.485, -18.480, -18.482, // 3.5 + -18.486, -18.493, -18.501, -18.510, -18.519, -18.527, -18.536, -18.544}, // 3.5 + {-18.670, -18.613, -18.582, -18.566, -18.561, -18.562, -18.568, // 3.6 + -18.575, -18.583, -18.592, -18.601, -18.610, -18.619, -18.627, -18.635}, // 3.6 + {-18.728, -18.700, -18.687, -18.683, -18.685, -18.691, -18.698, // 3.7 + -18.706, -18.715, -18.723, -18.731, -18.739, -18.745, -18.752, -18.758}, // 3.7 + {-18.839, -18.835, -18.836, -18.842, -18.849, -18.857, -18.865, // 3.8 + -18.872, -18.878, -18.883, -18.888, -18.892, -18.895, -18.898, -18.900}, // 3.8 + {-19.034, -19.041, -19.049, -19.057, -19.064, -19.069, -19.071, // 3.9 + -19.071, -19.070, -19.068, -19.065, -19.061, -19.058, -19.054, -19.051}, // 3.9 + {-19.372, -19.378, -19.382, -19.380, -19.372, -19.359, -19.341, // 4.0 + -19.321, -19.300, -19.280, -19.261, -19.243, -19.227, -19.212, -19.199}, // 4.0 + {-19.780, -19.777, -19.763, -19.732, -19.686, -19.631, -19.573, // 4.1 + -19.517, -19.465, -19.419, -19.379, -19.344, -19.314, -19.288, -19.265}, // 4.1 + {-20.151, -20.133, -20.087, -20.009, -19.911, -19.810, -19.715, // 4.2 + -19.631, -19.559, -19.497, -19.446, -19.402, -19.365, -19.333, -19.306}, // 4.2 + {-20.525, -20.454, -20.312, -20.138, -19.970, -19.825, -19.705, // 4.3 + -19.607, -19.528, -19.464, -19.411, -19.367, -19.330, -19.300, -19.274}, // 4.3 + {-20.869, -20.655, -20.366, -20.104, -19.894, -19.731, -19.604, // 4.4 + -19.505, -19.426, -19.363, -19.312, -19.271, -19.236, -19.208, -19.184}, // 4.4 + {-21.179, -20.768, -20.380, -20.081, -19.856, -19.686, -19.556, // 4.5 + -19.454, -19.375, -19.311, -19.260, -19.218, -19.184, -19.155, -19.131}, // 4.5 + {-21.167, -20.601, -20.206, -19.925, -19.719, -19.565, -19.447, // 4.6 + -19.355, -19.283, -19.226, -19.180, -19.143, -19.112, -19.087, -19.066}, // 4.6 + {-20.918, -20.348, -19.976, -19.720, -19.536, -19.401, -19.299, // 4.7 + -19.220, -19.159, -19.112, -19.073, -19.043, -19.018, -18.998, -18.981}, // 4.7 + {-20.753, -20.204, -19.847, -19.602, -19.427, -19.299, -19.203, // 4.8 + -19.129, -19.072, -19.028, -18.993, -18.965, -18.942, -18.924, -18.909}, // 4.8 + {-20.456, -19.987, -19.677, -19.460, -19.302, -19.186, -19.098, // 4.9 + -19.030, -18.978, -18.937, -18.904, -18.878, -18.857, -18.841, -18.827}, // 4.9 + {-20.154, -19.734, -19.461, -19.272, -19.136, -19.035, -18.960, // 5.0 + -18.902, -18.858, -18.824, -18.797, -18.775, -18.759, -18.745, -18.735}, // 5.0 + {-19.941, -19.544, -19.288, -19.114, -18.992, -18.903, -18.837, // 5.1 + -18.788, -18.751, -18.723, -18.701, -18.684, -18.671, -18.661, -18.654}, // 5.1 + {-19.657, -19.321, -19.104, -18.956, -18.853, -18.779, -18.724, // 5.2 + -18.684, -18.655, -18.632, -18.615, -18.602, -18.592, -18.585, -18.579}, // 5.2 + {-19.388, -19.109, -18.930, -18.810, -18.725, -18.664, -18.620, // 5.3 + -18.586, -18.562, -18.543, -18.529, -18.518, -18.510, -18.503, -18.498}, // 5.3 + {-19.201, -18.953, -18.794, -18.686, -18.611, -18.556, -18.515, // 5.4 + -18.485, -18.462, -18.446, -18.433, -18.423, -18.416, -18.410, -18.406}, // 5.4 + {-18.923, -18.719, -18.588, -18.500, -18.439, -18.396, -18.365, // 5.5 + -18.344, -18.328, -18.318, -18.311, -18.307, -18.304, -18.303, -18.302}, // 5.5 + {-18.614, -18.458, -18.361, -18.298, -18.258, -18.232, -18.216, // 5.6 + -18.206, -18.202, -18.201, -18.202, -18.205, -18.208, -18.213, -18.218}, // 5.6 + {-18.419, -18.295, -18.222, -18.178, -18.153, -18.139, -18.132, // 5.7 + -18.131, -18.133, -18.138, -18.143, -18.150, -18.157, -18.164, -18.172}, // 5.7 + {-18.296, -18.201, -18.148, -18.118, -18.101, -18.094, -18.091, // 5.8 + -18.093, -18.096, -18.101, -18.107, -18.113, -18.120, -18.126, -18.132}, // 5.8 + {-18.021, -17.992, -17.977, -17.970, -17.967, -17.968, -17.970, // 5.9 + -17.974, -17.978, -17.983, -17.989, -17.994, -18.000, -18.005, -18.011}, // 5.9 + {-17.694, -17.686, -17.686, -17.691, -17.698, -17.708, -17.718, // 6.0 + -17.729, -17.740, -17.750, -17.761, -17.771, -17.781, -17.790, -17.798}, // 6.0 + {-17.374, -17.384, -17.400, -17.420, -17.440, -17.462, -17.483, // 6.1 + -17.503, -17.523, -17.541, -17.558, -17.575, -17.590, -17.603, -17.616}, // 6.1 + {-17.169, -17.199, -17.230, -17.262, -17.293, -17.323, -17.351, // 6.2 + -17.378, -17.404, -17.427, -17.449, -17.469, -17.488, -17.505, -17.520}, // 6.2 + {-17.151, -17.184, -17.217, -17.250, -17.282, -17.313, -17.342, // 6.3 + -17.369, -17.395, -17.418, -17.440, -17.461, -17.480, -17.497, -17.513}, // 6.3 + {-17.230, -17.260, -17.290, -17.320, -17.348, -17.375, -17.401, // 6.4 + -17.425, -17.448, -17.469, -17.489, -17.508, -17.525, -17.541, -17.556}, // 6.4 + {-17.379, -17.403, -17.425, -17.446, -17.467, -17.486, -17.505, // 6.5 + -17.524, -17.541, -17.558, -17.574, -17.588, -17.602, -17.615, -17.627}, // 6.5 + {-17.596, -17.604, -17.609, -17.612, -17.616, -17.622, -17.628, // 6.6 + -17.636, -17.644, -17.652, -17.661, -17.670, -17.679, -17.687, -17.695}, // 6.6 + {-17.846, -17.823, -17.795, -17.770, -17.750, -17.735, -17.725, // 6.7 + -17.719, -17.716, -17.715, -17.716, -17.719, -17.722, -17.726, -17.730}, // 6.7 + {-18.089, -18.015, -17.942, -17.882, -17.836, -17.802, -17.777, // 6.8 + -17.760, -17.748, -17.740, -17.736, -17.734, -17.733, -17.734, -17.736}, // 6.8 + {-18.299, -18.156, -18.038, -17.947, -17.881, -17.833, -17.798, // 6.9 + -17.774, -17.757, -17.745, -17.738, -17.733, -17.730, -17.729, -17.729}, // 6.9 + {-18.441, -18.243, -18.096, -17.991, -17.915, -17.860, -17.821, // 7.0 + -17.792, -17.772, -17.757, -17.746, -17.738, -17.733, -17.730, -17.728}, // 7.0 + {-18.474, -18.262, -18.111, -18.004, -17.926, -17.869, -17.826, // 7.1 + -17.795, -17.771, -17.753, -17.740, -17.730, -17.722, -17.717, -17.713}, // 7.1 + {-18.387, -18.191, -18.053, -17.952, -17.878, -17.823, -17.782, // 7.2 + -17.752, -17.729, -17.711, -17.698, -17.689, -17.681, -17.676, -17.672}, // 7.2 + {-18.161, -17.990, -17.874, -17.793, -17.736, -17.696, -17.668, // 7.3 + -17.648, -17.634, -17.625, -17.619, -17.616, -17.614, -17.614, -17.615}, // 7.3 + {-17.908, -17.774, -17.690, -17.637, -17.604, -17.583, -17.572, // 7.4 + -17.567, -17.566, -17.568, -17.571, -17.576, -17.581, -17.587, -17.593}, // 7.4 + {-17.681, -17.589, -17.540, -17.515, -17.506, -17.505, -17.511, // 7.5 + -17.520, -17.530, -17.542, -17.554, -17.566, -17.578, -17.589, -17.600}, // 7.5 + {-17.647, -17.606, -17.584, -17.575, -17.573, -17.576, -17.582, // 7.6 + -17.589, -17.597, -17.605, -17.614, -17.623, -17.631, -17.639, -17.646}, // 7.6 + {-17.300, -17.291, -17.291, -17.297, -17.307, -17.319, -17.333, // 7.7 + -17.347, -17.361, -17.375, -17.389, -17.402, -17.415, -17.427, -17.438}, // 7.7 + {-16.786, -16.802, -16.825, -16.853, -16.883, -16.914, -16.944, // 7.8 + -16.974, -17.003, -17.030, -17.055, -17.079, -17.101, -17.122, -17.141}, // 7.8 + {-16.489, -16.533, -16.579, -16.625, -16.670, -16.713, -16.754, // 7.9 + -16.793, -16.830, -16.864, -16.896, -16.925, -16.952, -16.977, -17.000}, // 7.9 + {-16.694, -16.724, -16.756, -16.789, -16.823, -16.856, -16.888, // 8.0 + -16.919, -16.949, -16.976, -17.002, -17.026, -17.048, -17.069, -17.088}, // 8.0 + {-16.935, -16.951, -16.971, -16.993, -17.016, -17.040, -17.064, // 8.1 + -17.088, -17.111, -17.132, -17.153, -17.172, -17.190, -17.206, -17.222}, // 8.1 + {-17.200, -17.208, -17.220, -17.235, -17.251, -17.269, -17.286, // 8.2 + -17.304, -17.322, -17.338, -17.354, -17.369, -17.384, -17.397, -17.409}, // 8.2 + {-17.597, -17.591, -17.589, -17.590, -17.594, -17.600, -17.608, // 8.3 + -17.617, -17.626, -17.635, -17.645, -17.654, -17.662, -17.671, -17.679}, // 8.3 + {-18.166, -18.134, -18.107, -18.085, -18.068, -18.056, -18.047, // 8.4 + -18.041, -18.038, -18.036, -18.035, -18.035, -18.036, -18.038, -18.039}, // 8.4 + {-19.000, -18.917, -18.838, -18.770, -18.714, -18.669, -18.632, // 8.5 + -18.603, -18.579, -18.560, -18.545, -18.532, -18.522, -18.514, -18.507}, // 8.5 + {-20.313, -19.982, -19.754, -19.592, -19.472, -19.380, -19.309, // 8.6 + -19.253, -19.208, -19.172, -19.143, -19.119, -19.099, -19.083, -19.069}, // 8.6 + {-19.751, -19.611, -19.520, -19.461, -19.423, -19.398, -19.382, // 8.7 + -19.372, -19.366, -19.364, -19.363, -19.364, -19.366, -19.368, -19.371}, // 8.7 + {-19.581, -19.431, -19.337, -19.277, -19.240, -19.218, -19.207, // 8.8 + -19.202, -19.203, -19.207, -19.212, -19.220, -19.228, -19.236, -19.245}, // 8.8 + {-19.685, -19.506, -19.389, -19.311, -19.258, -19.222, -19.199, // 8.9 + -19.184, -19.175, -19.170, -19.168, -19.169, -19.171, -19.174, -19.177}, // 8.9 + {-19.977, -19.756, -19.606, -19.501, -19.425, -19.370, -19.330, // 9.0 + -19.300, -19.278, -19.262, -19.250, -19.241, -19.235, -19.230, -19.227}, // 9.0 + {-20.445, -20.158, -19.958, -19.815, -19.711, -19.633, -19.574, // 9.1 + -19.528, -19.493, -19.465, -19.442, -19.425, -19.410, -19.398, -19.389}, // 9.1 + {-20.980, -20.625, -20.391, -20.229, -20.110, -20.020, -19.949, // 9.2 + -19.892, -19.846, -19.807, -19.775, -19.748, -19.724, -19.704, -19.687}, // 9.2 + {-21.404, -21.023, -20.771, -20.594, -20.461, -20.358, -20.274, // 9.3 + -20.205, -20.148, -20.099, -20.058, -20.022, -19.991, -19.965, -19.942}, // 9.3 + {-21.309, -20.970, -20.753, -20.603, -20.495, -20.412, -20.348, // 9.4 + -20.295, -20.252, -20.215, -20.185, -20.158, -20.135, -20.115, -20.098}, // 9.4 + {-21.221, -20.906, -20.707, -20.574, -20.480, -20.412, -20.361, // 9.5 + -20.322, -20.292, -20.268, -20.249, -20.233, -20.221, -20.210, -20.201}, // 9.5 + {-21.441, -21.097, -20.878, -20.728, -20.623, -20.546, -20.489, // 9.6 + -20.446, -20.413, -20.387, -20.368, -20.352, -20.340, -20.330, -20.322}, // 9.6 + {-21.668, -21.305, -21.071, -20.911, -20.797, -20.713, -20.650, // 9.7 + -20.602, -20.565, -20.536, -20.514, -20.496, -20.481, -20.470, -20.460}, // 9.7 + {-21.926, -21.556, -21.316, -21.150, -21.031, -20.942, -20.874, // 9.8 + -20.822, -20.782, -20.750, -20.724, -20.704, -20.687, -20.674, -20.663}, // 9.8 + {-22.319, -21.937, -21.686, -21.510, -21.380, -21.282, -21.206, // 9.9 + -21.147, -21.099, -21.061, -21.031, -21.006, -20.985, -20.968, -20.954}, // 9.9 + {-22.969, -22.561, -22.288, -22.092, -21.945, -21.832, -21.743, // 10.0 + -21.672, -21.616, -21.570, -21.533, -21.503, -21.477, -21.457, -21.439}, // 10.0 + {-24.001, -23.527, -23.199, -22.957, -22.772, -22.629, -22.516, // 10.1 + -22.427, -22.355, -22.297, -22.250, -22.212, -22.180, -22.153, -22.131}, // 10.1 + {-24.233, -23.774, -23.477, -23.273, -23.128, -23.022, -22.943, // 10.2 + -22.883, -22.837, -22.802, -22.774, -22.752, -22.735, -22.721, -22.710}, // 10.2 + {-24.550, -23.913, -23.521, -23.266, -23.094, -22.976, -22.893, // 10.3 + -22.836, -22.796, -22.768, -22.750, -22.737, -22.730, -22.726, -22.725}, // 10.3 + {-24.301, -23.665, -23.274, -23.019, -22.848, -22.730, -22.648, // 10.4 + -22.591, -22.552, -22.525, -22.507, -22.495, -22.489, -22.485, -22.485}, // 10.4 + {-24.519, -23.883, -23.491, -23.237, -23.065, -22.948, -22.866, // 10.5 + -22.809, -22.770, -22.743, -22.724, -22.713, -22.706, -22.703, -22.702}}; // 10.5 + + double WAVENO, EVOLT, EN, TN, CROSSCHT[15], CHop; + int N, IT; + + WAVENO = FREQ / CLIGHTcm; + EVOLT = WAVENO / 8065.479e0; + N = EVOLT * 10.; + if (N < 20 || N >= 105) + return 0.; + if (T[J] >= 9000.) + return 0.; + + EN = N * 0.1; + for (IT = 0; IT < 15; IT++) + CROSSCHT[IT] = CROSSCH[N - 1][IT] + (CROSSCH[N][IT] - CROSSCH[N - 1][IT]) * (EVOLT - EN) / 0.1; + IT = (T[J] - 2000.) / 500.; + IT = max(IT, 0); + TN = (IT + 1) * 500. + 1500.; + CHop = pow10(CROSSCHT[IT] + (CROSSCHT[IT + 1] - CROSSCHT[IT]) * (T[J] - TN) / 500.); + return CHop * PARTITION_FUNCTIONS[J][IXCH]; +} + +double NHOP(int J) +{ + /* + Cross-sections of Fe 1 photoionization time + This routine is based on data provided by Phillip Stancil + */ + static double WL0, WLSTEP; + static int n_WL = 4701, n_Temp = 15, first = 1; + static float T_TBL[15]; + static double GCROSS[4701][15][3]; + double WAVE, factor_wl, factor_temp, f1, f2, NHop; + int i_wl, i_temp, i; + + if (first) + { + char path[512]; + FILE *NHop_data; + int headlen, n_etrans, ii; + char head[2048]; + float gauss_fwhm; + + strncpy(path, PATH, PATHLEN + 1); + strcat(path, DATAFILE_NH); + NHop_data = fopen(path, "rb"); + + i = fread(&headlen, sizeof(int), 1, NHop_data); + if (change_byte_order) + headlen = *(int *)ByteSwap((char *)&headlen, 4); + + i = fread(head, 1, headlen, NHop_data); + + i = fread(&gauss_fwhm, sizeof(float), 1, NHop_data); + if (change_byte_order) + gauss_fwhm = *(float *)ByteSwap((char *)&gauss_fwhm, 4); + + i = fread(&n_etrans, sizeof(int), 1, NHop_data); + if (change_byte_order) + n_etrans = *(int *)ByteSwap((char *)&n_etrans, 4); + + i = fread(&n_Temp, sizeof(int), 1, NHop_data); + if (change_byte_order) + n_Temp = *(int *)ByteSwap((char *)&n_Temp, 4); + + i = fread(&n_WL, sizeof(int), 1, NHop_data); + if (change_byte_order) + n_WL = *(int *)ByteSwap((char *)&n_WL, 4); + + i = fread(&WL0, sizeof(double), 1, NHop_data); + if (change_byte_order) + WL0 = *(double *)ByteSwap((char *)&WL0, 8); + + i = fread(&WLSTEP, sizeof(double), 1, NHop_data); + if (change_byte_order) + WLSTEP = *(double *)ByteSwap((char *)&WLSTEP, 8); + + i = fread(T_TBL, sizeof(float), n_Temp, NHop_data); + if (change_byte_order) + { + for (i_temp = 0; i_temp < n_Temp; i_temp++) + T_TBL[i_temp] = *(float *)ByteSwap((char *)(T_TBL + i_temp), 4); + } + i = fread(GCROSS, sizeof(double), n_etrans * n_Temp * n_WL, NHop_data); + if (change_byte_order) + { + ii = 0; + for (i_wl = 0; i_wl < n_WL; i_wl++) + for (i_temp = 0; i_temp < n_Temp; i_temp++) + for (i = 0; i < 3; i++) + { + GCROSS[i_wl][i_temp][i] = *(double *)ByteSwap((char *)(GCROSS + ii), 4); + ii++; + } + } + fclose(NHop_data); + first = 0; + } + + WAVE = CLIGHT / FREQ; + if (WAVE < WL0 || WAVE > WL0 + WLSTEP * (n_WL - 1)) + return 0.; + if (T[J] < T_TBL[0] || T[J] > T_TBL[n_Temp - 1]) + return 0.; + + i_wl = (WAVE - WL0) / WLSTEP; + factor_wl = (WAVE - WL0 - i_wl * WLSTEP) / WLSTEP; + + for (i_temp = 0; i_temp < n_Temp - 1; i_temp++) + if (T_TBL[i_temp + 1] > T[J]) + break; + factor_temp = (T[J] - T_TBL[i_temp]) / (T_TBL[i_temp + 1] - T_TBL[i_temp]); + + f1 = (GCROSS[i_wl][i_temp + 1][0] - GCROSS[i_wl][i_temp][0]) * factor_temp + GCROSS[i_wl][i_temp][0]; + f2 = (GCROSS[i_wl + 1][i_temp + 1][0] - GCROSS[i_wl + 1][i_temp][0]) * factor_temp + GCROSS[i_wl + 1][i_temp][0]; + NHop = (f2 - f1) * factor_wl + f1; + + f1 = (GCROSS[i_wl][i_temp + 1][1] - GCROSS[i_wl][i_temp][1]) * factor_temp + GCROSS[i_wl][i_temp][1]; + f2 = (GCROSS[i_wl + 1][i_temp + 1][1] - GCROSS[i_wl + 1][i_temp][1]) * factor_temp + GCROSS[i_wl + 1][i_temp][1]; + NHop += (f2 - f1) * factor_wl + f1; + + factor_temp = (1. / T[J] - 1. / T_TBL[i_temp]) / (1. / T_TBL[i_temp + 1] - 1. / T_TBL[i_temp]); + f1 = (GCROSS[i_wl][i_temp + 1][2] - GCROSS[i_wl][i_temp][2]) * factor_temp + GCROSS[i_wl][i_temp][2]; + f2 = (GCROSS[i_wl + 1][i_temp + 1][2] - GCROSS[i_wl + 1][i_temp][2]) * factor_temp + GCROSS[i_wl + 1][i_temp][2]; + NHop += pow10((f2 - f1) * factor_wl + f1); + + return NHop * PARTITION_FUNCTIONS[J][IXNH]; +} + +double OHOP(int J) +{ + static double CROSSOH[130][15] = + {{-30.855, -29.121, -27.976, -27.166, -26.566, -26.106, -25.742, // 2.1 + -25.448, -25.207, -25.006, -24.836, -24.691, -24.566, -24.457, -24.363}, // 2.1 + {-30.494, -28.760, -27.615, -26.806, -26.206, -25.745, -25.381, // 2.2 + -25.088, -24.846, -24.645, -24.475, -24.330, -24.205, -24.097, -24.002}, // 2.2 + {-30.157, -28.425, -27.280, -26.472, -25.872, -25.411, -25.048, // 2.3 + -24.754, -24.513, -24.312, -24.142, -23.997, -23.872, -23.764, -23.669}, // 2.3 + {-29.848, -28.117, -26.974, -26.165, -25.566, -25.105, -24.742, // 2.4 + -24.448, -24.207, -24.006, -23.836, -23.692, -23.567, -23.458, -23.364}, // 2.4 + {-29.567, -27.837, -26.693, -25.885, -25.286, -24.826, -24.462, // 2.5 + -24.169, -23.928, -23.727, -23.557, -23.412, -23.287, -23.179, -23.084}, // 2.5 + {-29.307, -27.578, -26.436, -25.628, -25.029, -24.569, -24.205, // 2.6 + -23.912, -23.671, -23.470, -23.300, -23.155, -23.031, -22.922, -22.828}, // 2.6 + {-29.068, -27.341, -26.199, -25.391, -24.792, -24.332, -23.969, // 2.7 + -23.676, -23.435, -23.234, -23.064, -22.920, -22.795, -22.687, -22.592}, // 2.7 + {-28.820, -27.115, -25.978, -25.172, -24.574, -24.115, -23.752, // 2.8 + -23.459, -23.218, -23.017, -22.848, -22.703, -22.579, -22.470, -22.376}, // 2.8 + {-28.540, -26.891, -25.768, -24.968, -24.372, -23.914, -23.552, // 2.9 + -23.259, -23.019, -22.818, -22.649, -22.504, -22.380, -22.272, -22.177}, // 2.9 + {-28.275, -26.681, -25.574, -24.779, -24.186, -23.729, -23.368, // 3.0 + -23.076, -22.836, -22.636, -22.467, -22.322, -22.198, -22.090, -21.996}, // 3.0 + {-27.993, -26.470, -25.388, -24.602, -24.014, -23.560, -23.200, // 3.1 + -22.909, -22.669, -22.470, -22.301, -22.157, -22.033, -21.925, -21.831}, // 3.1 + {-27.698, -26.252, -25.204, -24.433, -23.851, -23.401, -23.043, // 3.2 + -22.754, -22.515, -22.316, -22.148, -22.005, -21.881, -21.773, -21.679}, // 3.2 + {-27.398, -26.026, -25.019, -24.267, -23.696, -23.251, -22.896, // 3.3 + -22.609, -22.372, -22.174, -22.007, -21.864, -21.741, -21.634, -21.540}, // 3.3 + {-27.100, -25.791, -24.828, -24.102, -23.543, -23.106, -22.756, // 3.4 + -22.472, -22.238, -22.041, -21.875, -21.733, -21.611, -21.504, -21.411}, // 3.4 + {-26.807, -25.549, -24.631, -23.933, -23.391, -22.964, -22.621, // 3.5 + -22.341, -22.109, -21.915, -21.751, -21.610, -21.488, -21.383, -21.290}, // 3.5 + {-26.531, -25.310, -24.431, -23.761, -23.238, -22.823, -22.488, // 3.6 + -22.214, -21.986, -21.795, -21.633, -21.494, -21.374, -21.269, -21.178}, // 3.6 + {-26.239, -25.066, -24.225, -23.585, -23.082, -22.681, -22.356, // 3.7 + -22.089, -21.866, -21.679, -21.520, -21.383, -21.265, -21.162, -21.072}, // 3.7 + {-25.945, -24.824, -24.017, -23.405, -22.923, -22.538, -22.223, // 3.8 + -21.964, -21.748, -21.565, -21.410, -21.276, -21.160, -21.059, -20.970}, // 3.8 + {-25.663, -24.587, -23.810, -23.222, -22.761, -22.391, -22.088, // 3.9 + -21.838, -21.629, -21.452, -21.300, -21.170, -21.057, -20.958, -20.872}, // 3.9 + {-25.372, -24.350, -23.603, -23.038, -22.596, -22.241, -21.950, // 4.0 + -21.710, -21.508, -21.337, -21.190, -21.064, -20.954, -20.858, -20.774}, // 4.0 + {-25.076, -24.111, -23.396, -22.853, -22.429, -22.088, -21.809, // 4.1 + -21.578, -21.384, -21.220, -21.078, -20.957, -20.851, -20.758, -20.676}, // 4.1 + {-24.779, -23.870, -23.189, -22.669, -22.261, -21.934, -21.667, // 4.2 + -21.445, -21.259, -21.101, -20.965, -20.848, -20.746, -20.656, -20.578}, // 4.2 + {-24.486, -23.629, -22.983, -22.486, -22.095, -21.781, -21.524, // 4.3 + -21.311, -21.132, -20.980, -20.850, -20.737, -20.639, -20.553, -20.478}, // 4.3 + {-24.183, -23.382, -22.774, -22.302, -21.928, -21.627, -21.381, // 4.4 + -21.177, -21.005, -20.859, -20.734, -20.625, -20.531, -20.449, -20.376}, // 4.4 + {-23.867, -23.127, -22.561, -22.116, -21.761, -21.474, -21.238, // 4.5 + -21.043, -20.878, -20.738, -20.617, -20.513, -20.423, -20.344, -20.274}, // 4.5 + {-23.538, -22.862, -22.340, -21.926, -21.592, -21.320, -21.096, // 4.6 + -20.909, -20.751, -20.617, -20.502, -20.402, -20.315, -20.239, -20.172}, // 4.6 + {-23.234, -22.604, -22.120, -21.734, -21.422, -21.166, -20.953, // 4.7 + -20.776, -20.625, -20.497, -20.387, -20.291, -20.208, -20.135, -20.071}, // 4.7 + {-22.934, -22.347, -21.898, -21.541, -21.250, -21.010, -20.811, // 4.8 + -20.643, -20.500, -20.378, -20.273, -20.182, -20.102, -20.033, -19.971}, // 4.8 + {-22.637, -22.092, -21.676, -21.345, -21.075, -20.853, -20.666, // 4.9 + -20.508, -20.374, -20.259, -20.159, -20.073, -19.997, -19.931, -19.872}, // 4.9 + {-22.337, -21.835, -21.452, -21.147, -20.899, -20.693, -20.520, // 5.0 + -20.373, -20.247, -20.139, -20.046, -19.964, -19.892, -19.830, -19.774}, // 5.0 + {-22.049, -21.584, -21.230, -20.950, -20.721, -20.531, -20.372, // 5.1 + -20.236, -20.119, -20.019, -19.931, -19.855, -19.788, -19.729, -19.676}, // 5.1 + {-21.768, -21.337, -21.011, -20.754, -20.544, -20.370, -20.223, // 5.2 + -20.098, -19.991, -19.898, -19.817, -19.746, -19.683, -19.628, -19.579}, // 5.2 + {-21.494, -21.096, -20.796, -20.559, -20.367, -20.208, -20.074, // 5.3 + -19.960, -19.861, -19.776, -19.701, -19.636, -19.578, -19.527, -19.482}, // 5.3 + {-21.233, -20.861, -20.585, -20.368, -20.193, -20.048, -19.926, // 5.4 + -19.821, -19.732, -19.654, -19.586, -19.526, -19.473, -19.426, -19.384}, // 5.4 + {-20.983, -20.635, -20.380, -20.181, -20.021, -19.889, -19.778, // 5.5 + -19.683, -19.602, -19.531, -19.469, -19.415, -19.367, -19.324, -19.286}, // 5.5 + {-20.743, -20.418, -20.182, -19.999, -19.853, -19.733, -19.633, // 5.6 + -19.547, -19.474, -19.410, -19.354, -19.305, -19.261, -19.223, -19.189}, // 5.6 + {-20.515, -20.210, -19.991, -19.824, -19.690, -19.581, -19.490, // 5.7 + -19.413, -19.347, -19.290, -19.240, -19.196, -19.157, -19.122, -19.092}, // 5.7 + {-20.297, -20.011, -19.808, -19.654, -19.532, -19.434, -19.352, // 5.8 + -19.282, -19.223, -19.172, -19.127, -19.088, -19.054, -19.023, -18.996}, // 5.8 + {-20.090, -19.822, -19.633, -19.491, -19.381, -19.291, -19.218, // 5.9 + -19.156, -19.103, -19.057, -19.018, -18.983, -18.952, -18.925, -18.901}, // 5.9 + {-19.893, -19.642, -19.467, -19.337, -19.236, -19.155, -19.089, // 6.0 + -19.034, -18.987, -18.946, -18.912, -18.881, -18.854, -18.831, -18.810}, // 6.0 + {-19.705, -19.472, -19.309, -19.190, -19.098, -19.025, -18.966, // 6.1 + -18.917, -18.876, -18.840, -18.810, -18.783, -18.760, -18.739, -18.721}, // 6.1 + {-19.527, -19.310, -19.161, -19.051, -18.968, -18.903, -18.851, // 6.2 + -18.807, -18.771, -18.740, -18.713, -18.690, -18.670, -18.653, -18.637}, // 6.2 + {-19.357, -19.159, -19.022, -18.922, -18.847, -18.789, -18.743, // 6.3 + -18.704, -18.673, -18.646, -18.623, -18.603, -18.586, -18.571, -18.558}, // 6.3 + {-19.195, -19.016, -18.892, -18.803, -18.736, -18.684, -18.643, // 6.4 + -18.610, -18.583, -18.560, -18.540, -18.523, -18.509, -18.496, -18.485}, // 6.4 + {-19.042, -18.883, -18.772, -18.693, -18.634, -18.589, -18.553, // 6.5 + -18.525, -18.501, -18.481, -18.465, -18.451, -18.438, -18.428, -18.419}, // 6.5 + {-18.894, -18.758, -18.662, -18.593, -18.542, -18.503, -18.473, // 6.6 + -18.448, -18.428, -18.412, -18.398, -18.386, -18.376, -18.367, -18.359}, // 6.6 + {-18.752, -18.639, -18.559, -18.501, -18.458, -18.426, -18.400, // 6.7 + -18.380, -18.363, -18.350, -18.338, -18.328, -18.320, -18.313, -18.306}, // 6.7 + {-18.611, -18.523, -18.460, -18.415, -18.381, -18.355, -18.334, // 6.8 + -18.318, -18.304, -18.293, -18.284, -18.276, -18.269, -18.263, -18.258}, // 6.8 + {-18.471, -18.408, -18.362, -18.329, -18.304, -18.285, -18.269, // 6.9 + -18.257, -18.247, -18.238, -18.231, -18.224, -18.219, -18.214, -18.210}, // 6.9 + {-18.330, -18.290, -18.261, -18.239, -18.223, -18.211, -18.201, // 7.0 + -18.192, -18.185, -18.179, -18.174, -18.169, -18.165, -18.162, -18.159}, // 7.0 + {-18.190, -18.168, -18.154, -18.143, -18.135, -18.129, -18.124, // 7.1 + -18.120, -18.116, -18.112, -18.109, -18.106, -18.104, -18.102, -18.100}, // 7.1 + {-18.055, -18.047, -18.043, -18.042, -18.040, -18.039, -18.039, // 7.2 + -18.038, -18.037, -18.036, -18.035, -18.034, -18.033, -18.033, -18.032}, // 7.2 + {-17.929, -17.931, -17.935, -17.939, -17.943, -17.946, -17.948, // 7.3 + -17.950, -17.952, -17.953, -17.955, -17.956, -17.957, -17.958, -17.959}, // 7.3 + {-17.818, -17.826, -17.834, -17.842, -17.849, -17.855, -17.860, // 7.4 + -17.865, -17.869, -17.872, -17.875, -17.878, -17.881, -17.883, -17.886}, // 7.4 + {-17.724, -17.736, -17.747, -17.758, -17.767, -17.775, -17.782, // 7.5 + -17.788, -17.793, -17.798, -17.803, -17.807, -17.811, -17.815, -17.819}, // 7.5 + {-17.651, -17.665, -17.678, -17.690, -17.701, -17.710, -17.718, // 7.6 + -17.725, -17.732, -17.738, -17.744, -17.749, -17.755, -17.760, -17.765}, // 7.6 + {-17.601, -17.615, -17.629, -17.642, -17.653, -17.663, -17.672, // 7.7 + -17.680, -17.688, -17.695, -17.701, -17.708, -17.714, -17.720, -17.726}, // 7.7 + {-17.572, -17.587, -17.602, -17.614, -17.626, -17.636, -17.645, // 7.8 + -17.654, -17.662, -17.670, -17.677, -17.684, -17.691, -17.698, -17.704}, // 7.8 + {-17.565, -17.581, -17.595, -17.607, -17.619, -17.629, -17.638, // 7.9 + -17.647, -17.656, -17.664, -17.671, -17.679, -17.686, -17.693, -17.700}, // 7.9 + {-17.580, -17.594, -17.608, -17.620, -17.630, -17.640, -17.650, // 8.0 + -17.658, -17.667, -17.675, -17.682, -17.690, -17.697, -17.704, -17.711}, // 8.0 + {-17.613, -17.626, -17.639, -17.649, -17.659, -17.669, -17.677, // 8.1 + -17.686, -17.694, -17.701, -17.709, -17.716, -17.723, -17.730, -17.737}, // 8.1 + {-17.663, -17.675, -17.685, -17.695, -17.703, -17.711, -17.719, // 8.2 + -17.727, -17.734, -17.741, -17.748, -17.755, -17.761, -17.768, -17.774}, // 8.2 + {-17.728, -17.737, -17.745, -17.752, -17.759, -17.766, -17.772, // 8.3 + -17.778, -17.785, -17.791, -17.797, -17.803, -17.808, -17.814, -17.820}, // 8.3 + {-17.803, -17.809, -17.814, -17.818, -17.823, -17.828, -17.832, // 8.4 + -17.837, -17.842, -17.847, -17.852, -17.856, -17.861, -17.866, -17.871}, // 8.4 + {-17.884, -17.886, -17.888, -17.889, -17.891, -17.893, -17.896, // 8.5 + -17.899, -17.902, -17.905, -17.908, -17.912, -17.915, -17.919, -17.922}, // 8.5 + {-17.966, -17.964, -17.961, -17.959, -17.958, -17.958, -17.958, // 8.6 + -17.959, -17.960, -17.961, -17.963, -17.964, -17.966, -17.968, -17.970}, // 8.6 + {-18.040, -18.034, -18.028, -18.023, -18.019, -18.016, -18.013, // 8.7 + -18.012, -18.010, -18.010, -18.009, -18.009, -18.009, -18.009, -18.010}, // 8.7 + {-18.096, -18.087, -18.078, -18.071, -18.065, -18.059, -18.055, // 8.8 + -18.051, -18.047, -18.045, -18.042, -18.040, -18.039, -18.037, -18.036}, // 8.8 + {-18.125, -18.115, -18.105, -18.097, -18.089, -18.082, -18.076, // 8.9 + -18.070, -18.065, -18.061, -18.057, -18.053, -18.051, -18.048, -18.046}, // 8.9 + {-18.120, -18.112, -18.103, -18.095, -18.087, -18.079, -18.072, // 9.0 + -18.066, -18.060, -18.055, -18.050, -18.046, -18.042, -18.039, -18.036}, // 9.0 + {-18.083, -18.078, -18.071, -18.064, -18.057, -18.050, -18.044, // 9.1 + -18.037, -18.032, -18.026, -18.022, -18.017, -18.014, -18.010, -18.007}, // 9.1 + {-18.025, -18.022, -18.017, -18.012, -18.006, -18.000, -17.994, // 9.2 + -17.989, -17.984, -17.979, -17.975, -17.971, -17.968, -17.965, -17.963}, // 9.2 + {-17.957, -17.955, -17.952, -17.948, -17.943, -17.938, -17.934, // 9.3 + -17.929, -17.925, -17.922, -17.918, -17.916, -17.913, -17.911, -17.910}, // 9.3 + {-17.890, -17.889, -17.886, -17.882, -17.879, -17.875, -17.871, // 9.4 + -17.867, -17.864, -17.862, -17.860, -17.858, -17.857, -17.856, -17.855}, // 9.4 + {-17.831, -17.829, -17.826, -17.822, -17.819, -17.815, -17.812, // 9.5 + -17.810, -17.807, -17.806, -17.804, -17.803, -17.803, -17.803, -17.803}, // 9.5 + {-17.786, -17.782, -17.777, -17.773, -17.769, -17.766, -17.763, // 9.6 + -17.761, -17.759, -17.758, -17.757, -17.757, -17.757, -17.758, -17.759}, // 9.6 + {-17.753, -17.747, -17.741, -17.735, -17.731, -17.727, -17.724, // 9.7 + -17.722, -17.721, -17.720, -17.720, -17.720, -17.721, -17.722, -17.724}, // 9.7 + {-17.733, -17.724, -17.716, -17.709, -17.703, -17.699, -17.696, // 9.8 + -17.694, -17.693, -17.692, -17.692, -17.693, -17.694, -17.695, -17.697}, // 9.8 + {-17.723, -17.711, -17.700, -17.691, -17.685, -17.680, -17.676, // 9.9 + -17.674, -17.673, -17.672, -17.673, -17.673, -17.675, -17.676, -17.678}, // 9.9 + {-17.718, -17.702, -17.689, -17.679, -17.672, -17.667, -17.663, // 10.0 + -17.660, -17.659, -17.659, -17.659, -17.660, -17.661, -17.663, -17.665}, // 10.0 + {-17.713, -17.695, -17.681, -17.670, -17.662, -17.656, -17.653, // 10.1 + -17.650, -17.649, -17.649, -17.649, -17.650, -17.651, -17.653, -17.655}, // 10.1 + {-17.705, -17.686, -17.671, -17.660, -17.652, -17.647, -17.643, // 10.2 + -17.641, -17.640, -17.640, -17.640, -17.641, -17.643, -17.645, -17.647}, // 10.2 + {-17.690, -17.671, -17.657, -17.647, -17.640, -17.635, -17.632, // 10.3 + -17.630, -17.630, -17.630, -17.631, -17.632, -17.634, -17.636, -17.639}, // 10.3 + {-17.667, -17.649, -17.637, -17.629, -17.623, -17.619, -17.618, // 10.4 + -17.617, -17.617, -17.618, -17.619, -17.621, -17.623, -17.626, -17.628}, // 10.4 + {-17.635, -17.621, -17.611, -17.605, -17.601, -17.600, -17.599, // 10.5 + -17.599, -17.601, -17.602, -17.604, -17.607, -17.609, -17.612, -17.615}, // 10.5 + {-17.596, -17.585, -17.579, -17.576, -17.575, -17.575, -17.576, // 10.6 + -17.578, -17.580, -17.582, -17.585, -17.588, -17.591, -17.595, -17.598}, // 10.6 + {-17.550, -17.544, -17.542, -17.542, -17.544, -17.546, -17.548, // 10.7 + -17.552, -17.555, -17.558, -17.562, -17.566, -17.570, -17.573, -17.577}, // 10.7 + {-17.501, -17.500, -17.501, -17.504, -17.508, -17.513, -17.517, // 10.8 + -17.521, -17.526, -17.530, -17.535, -17.539, -17.544, -17.548, -17.553}, // 10.8 + {-17.449, -17.452, -17.457, -17.463, -17.470, -17.476, -17.482, // 10.9 + -17.488, -17.493, -17.499, -17.504, -17.509, -17.514, -17.519, -17.524}, // 10.9 + {-17.396, -17.403, -17.412, -17.420, -17.429, -17.437, -17.444, // 11.0 + -17.451, -17.458, -17.464, -17.470, -17.476, -17.481, -17.487, -17.492}, // 11.0 + {-17.344, -17.355, -17.366, -17.377, -17.387, -17.396, -17.405, // 11.1 + -17.413, -17.420, -17.427, -17.434, -17.440, -17.446, -17.452, -17.458}, // 11.1 + {-17.295, -17.307, -17.321, -17.333, -17.345, -17.355, -17.365, // 11.2 + -17.373, -17.382, -17.389, -17.397, -17.404, -17.410, -17.417, -17.423}, // 11.2 + {-17.249, -17.264, -17.278, -17.292, -17.304, -17.316, -17.326, // 11.3 + -17.335, -17.344, -17.352, -17.360, -17.368, -17.375, -17.382, -17.389}, // 11.3 + {-17.209, -17.225, -17.241, -17.255, -17.268, -17.280, -17.291, // 11.4 + -17.301, -17.310, -17.319, -17.327, -17.335, -17.343, -17.350, -17.357}, // 11.4 + {-17.177, -17.194, -17.210, -17.225, -17.239, -17.251, -17.262, // 11.5 + -17.272, -17.282, -17.291, -17.300, -17.308, -17.316, -17.324, -17.331}, // 11.5 + {-17.154, -17.172, -17.189, -17.204, -17.218, -17.230, -17.242, // 11.6 + -17.252, -17.262, -17.272, -17.280, -17.289, -17.298, -17.306, -17.314}, // 11.6 + {-17.144, -17.162, -17.179, -17.194, -17.208, -17.220, -17.232, // 11.7 + -17.242, -17.253, -17.262, -17.271, -17.280, -17.289, -17.297, -17.306}, // 11.7 + {-17.146, -17.164, -17.181, -17.196, -17.210, -17.222, -17.234, // 11.8 + -17.245, -17.255, -17.265, -17.274, -17.283, -17.292, -17.301, -17.309}, // 11.8 + {-17.163, -17.180, -17.197, -17.212, -17.225, -17.237, -17.249, // 11.9 + -17.260, -17.270, -17.280, -17.289, -17.298, -17.307, -17.316, -17.325}, // 11.9 + {-17.193, -17.211, -17.227, -17.241, -17.254, -17.266, -17.277, // 12.0 + -17.288, -17.298, -17.308, -17.317, -17.327, -17.336, -17.345, -17.353}, // 12.0 + {-17.239, -17.256, -17.271, -17.284, -17.297, -17.309, -17.320, // 12.1 + -17.330, -17.340, -17.350, -17.359, -17.369, -17.378, -17.387, -17.395}, // 12.1 + {-17.299, -17.315, -17.329, -17.342, -17.354, -17.365, -17.376, // 12.2 + -17.386, -17.396, -17.405, -17.415, -17.424, -17.433, -17.442, -17.451}, // 12.2 + {-17.373, -17.388, -17.402, -17.414, -17.425, -17.436, -17.446, // 12.3 + -17.456, -17.466, -17.475, -17.484, -17.493, -17.502, -17.511, -17.520}, // 12.3 + {-17.462, -17.476, -17.489, -17.500, -17.511, -17.521, -17.531, // 12.4 + -17.541, -17.550, -17.559, -17.569, -17.578, -17.587, -17.595, -17.604}, // 12.4 + {-17.567, -17.581, -17.592, -17.603, -17.613, -17.623, -17.632, // 12.5 + -17.641, -17.651, -17.660, -17.669, -17.678, -17.686, -17.695, -17.704}, // 12.5 + {-17.689, -17.701, -17.712, -17.722, -17.732, -17.741, -17.750, // 12.6 + -17.759, -17.768, -17.777, -17.786, -17.795, -17.803, -17.812, -17.821}, // 12.6 + {-17.829, -17.840, -17.851, -17.860, -17.869, -17.878, -17.887, // 12.7 + -17.896, -17.904, -17.913, -17.922, -17.930, -17.939, -17.948, -17.956}, // 12.7 + {-17.988, -18.000, -18.010, -18.019, -18.028, -18.036, -18.045, // 12.8 + -18.053, -18.062, -18.070, -18.079, -18.087, -18.096, -18.104, -18.112}, // 12.8 + {-18.171, -18.183, -18.192, -18.201, -18.210, -18.218, -18.227, // 12.9 + -18.235, -18.243, -18.252, -18.260, -18.268, -18.277, -18.285, -18.293}, // 12.9 + {-18.381, -18.393, -18.403, -18.413, -18.422, -18.430, -18.438, // 13.0 + -18.447, -18.455, -18.463, -18.471, -18.479, -18.487, -18.495, -18.503}, // 13.0 + {-18.625, -18.638, -18.650, -18.660, -18.669, -18.678, -18.687, // 13.1 + -18.695, -18.703, -18.711, -18.719, -18.726, -18.734, -18.742, -18.750}, // 13.1 + {-18.912, -18.929, -18.943, -18.955, -18.966, -18.975, -18.984, // 13.2 + -18.993, -19.001, -19.008, -19.016, -19.023, -19.031, -19.038, -19.045}, // 13.2 + {-19.260, -19.283, -19.303, -19.320, -19.333, -19.345, -19.355, // 13.3 + -19.364, -19.372, -19.380, -19.387, -19.394, -19.400, -19.407, -19.413}, // 13.3 + {-19.704, -19.740, -19.771, -19.796, -19.816, -19.832, -19.845, // 13.4 + -19.855, -19.863, -19.870, -19.876, -19.882, -19.887, -19.892, -19.897}, // 13.4 + {-20.339, -20.386, -20.424, -20.454, -20.476, -20.492, -20.502, // 13.5 + -20.509, -20.513, -20.516, -20.518, -20.520, -20.521, -20.523, -20.524}, // 13.5 + {-21.052, -21.075, -21.093, -21.105, -21.114, -21.120, -21.123, // 13.6 + -21.125, -21.126, -21.127, -21.128, -21.130, -21.131, -21.133, -21.135}, // 13.6 + {-21.174, -21.203, -21.230, -21.255, -21.278, -21.299, -21.320, // 13.7 + -21.339, -21.357, -21.375, -21.392, -21.408, -21.424, -21.439, -21.454}, // 13.7 + {-21.285, -21.317, -21.346, -21.372, -21.395, -21.416, -21.435, // 13.8 + -21.452, -21.468, -21.483, -21.497, -21.511, -21.524, -21.536, -21.548}, // 13.8 + {-21.396, -21.429, -21.459, -21.486, -21.511, -21.532, -21.551, // 13.9 + -21.569, -21.585, -21.600, -21.614, -21.627, -21.640, -21.652, -21.663}, // 13.9 + {-21.516, -21.549, -21.580, -21.609, -21.635, -21.658, -21.678, // 14.0 + -21.696, -21.713, -21.728, -21.742, -21.755, -21.767, -21.779, -21.790}, // 14.0 + {-21.651, -21.681, -21.711, -21.738, -21.763, -21.785, -21.804, // 14.1 + -21.821, -21.837, -21.851, -21.864, -21.876, -21.887, -21.898, -21.908}, // 14.1 + {-21.810, -21.831, -21.853, -21.874, -21.893, -21.910, -21.925, // 14.2 + -21.938, -21.950, -21.961, -21.971, -21.980, -21.989, -21.998, -22.006}, // 14.2 + {-22.009, -22.016, -22.026, -22.037, -22.048, -22.058, -22.066, // 14.3 + -22.074, -22.081, -22.088, -22.094, -22.099, -22.105, -22.111, -22.117}, // 14.3 + {-22.353, -22.317, -22.296, -22.284, -22.276, -22.270, -22.266, // 14.4 + -22.262, -22.260, -22.258, -22.257, -22.257, -22.257, -22.258, -22.259}, // 14.4 + {-22.705, -22.609, -22.552, -22.515, -22.488, -22.468, -22.451, // 14.5 + 5 - 22.438, -22.427, -22.418, -22.410, -22.405, -22.400, -22.397, -22.395}, // 14.5 + {-22.889, -22.791, -22.731, -22.690, -22.659, -22.634, -22.612, // 14.6 + -22.594, -22.579, -22.566, -22.555, -22.546, -22.539, -22.533, -22.528}, // 14.6 + {-23.211, -23.109, -23.041, -22.989, -22.945, -22.906, -22.872, // 14.7 + -22.842, -22.816, -22.793, -22.774, -22.757, -22.743, -22.732, -22.722}, // 14.7 + {-25.312, -24.669, -24.250, -23.959, -23.746, -23.587, -23.463, // 14.8 + -23.366, -23.288, -23.225, -23.173, -23.131, -23.095, -23.066, -23.041}, // 14.8 + {-25.394, -24.752, -24.333, -24.041, -23.829, -23.669, -23.546, // 14.9 + -23.449, -23.371, -23.308, -23.256, -23.214, -23.178, -23.149, -23.124}, // 14.9 + {-25.430, -24.787, -24.369, -24.077, -23.865, -23.705, -23.582, // 15.0 + -23.484, -23.407, -23.344, -23.292, -23.249, -23.214, -23.185, -23.160}}; // 15.0 + + double WAVENO, EVOLT, EN, TN, CROSSOHT[15], OHop; + int N, IT; + + WAVENO = FREQ / CLIGHTcm; + EVOLT = WAVENO / 8065.479e0; + N = EVOLT * 10. - 20.; + if (N <= 0 || N >= 130) + return 0.; + if (T[J] >= 9000.) + return 0.; + + EN = N * 0.1 + 2.; + for (IT = 0; IT < 15; IT++) + CROSSOHT[IT] = CROSSOH[N - 1][IT] + (CROSSOH[N][IT] - CROSSOH[N - 1][IT]) * (EVOLT - EN) / 0.1; + IT = (T[J] - 2000.) / 500.; + IT = max(IT, 0); + TN = (IT + 1) * 500. + 1500.; + OHop = pow10(CROSSOHT[IT] + (CROSSOHT[IT + 1] - CROSSOHT[IT]) * (T[J] - TN) / 500.); + return OHop * PARTITION_FUNCTIONS[J][IXOH]; +} + +void COOLOP(double *acool) /* Si1, Mg1, Al1, C1, Fe1 */ +{ + int J; + + if (PATHLEN > 0) + { + for (J = 0; J < NRHOX; J++) + { + acool[J] = (C1OP_new(J) * FRACT[J][IXC1] + MG1OP_new(J) * FRACT[J][IXMG1] + AL1OP_new(J) * FRACT[J][IXAL1] + SI1OP_new(J) * FRACT[J][IXSI1] + FE1OP_new(J) * FRACT[J][IXFE1] + CHOP(J) * FRACT[J][IXCH] + NHOP(J) * FRACT[J][IXNH] + OHOP(J) * FRACT[J][IXOH]) * STIM[J] / RHO[J]; + } + } + else + { + for (J = 0; J < NRHOX; J++) + { + acool[J] = (C1OP_new(J) * FRACT[J][IXC1] + MG1OP_new(J) * FRACT[J][IXMG1] + AL1OP_new(J) * FRACT[J][IXAL1] + SI1OP_new(J) * FRACT[J][IXSI1] + FE1OP(J) * FRACT[J][IXFE1] + CHOP(J) * FRACT[J][IXCH] + OHOP(J) * FRACT[J][IXOH]) * STIM[J] / RHO[J]; + } + } + return; +} + +double N1OP(int J) /* Cross-section */ +{ + double C1130, C1020, X1130, X1020, X853; + + C1130 = 6. * exp(-3.575 / TKEV[J]); + C1020 = 10. * exp(-2.384 / TKEV[J]); + X1130 = 0.; + X1020 = 0.; + X853 = 0.; + if (FREQ >= 3.517915e15) + X853 = SEATON(3.517915e15, 1.142e-17, 2.0, 4.29); + if (FREQ >= 2.941534e15) + X1020 = SEATON(2.941534e15, 4.410e-18, 1.5, 3.85); + if (FREQ >= 2.653317e15) + X1130 = SEATON(2.653317e15, 4.200e-18, 1.5, 4.34); + return X853 * 4. + X1020 * C1020 + X1130 * C1130; +} + +double O1OP(int J) /* CROSS-SECTION TIMES PARTITION FUNCTION */ +{ + return (FREQ >= 3.28805e15) ? 9. * SEATON(3.28805e15, 2.94e-18, 1., 2.66) : 0; +} + +double MG2OP(int J) /* CROSS-SECTION TIMES PARTITION FUNCTION */ +{ + double C1169, X1169, X824, XXX; + + C1169 = 6. * exp(-4.43 / TKEV[J]); + X1169 = 0.; + X824 = 0.; + + if (FREQ >= 3.635492E15) + X824 = SEATON(3.635492E15, 1.40E-19, 4., 6.7); + if (FREQ >= 2.564306E15) + { + XXX = (2.564306E15 / FREQ); + XXX = XXX * XXX * XXX; + X1169 = 5.11E-19 * XXX; + } + return X824 * 2. + X1169 * C1169; +} + +double SI2OP(int J) /* CROSS-SECTION TIMES THE PARTITION FUNCTION */ +{ + static double PEACH[14][6] = + /* 10000 12000 14000 16000 18000 20000 WAVE(A) */ + {{-43.8941, -43.8941, -43.8941, -43.8941, -43.8941, -43.8941}, /* 500 */ + {-42.2444, -42.2444, -42.2444, -42.2444, -42.2444, -42.2444}, /* 600 */ + {-40.6054, -40.6054, -40.6054, -40.6054, -40.6054, -40.6054}, /* 759 */ + {-54.2389, -52.2906, -50.8799, -49.8033, -48.9485, -48.2490}, /* 760 */ + {-50.4108, -48.4892, -47.1090, -46.0672, -45.2510, -44.5933}, /* 1905 */ + {-52.0936, -50.0741, -48.5999, -47.4676, -46.5649, -45.8246}, /* 1906 */ + {-51.9548, -49.9371, -48.4647, -47.3340, -46.4333, -45.6947}, /* 1975 */ + {-54.2407, -51.7319, -49.9178, -48.5395, -47.4529, -46.5709}, /* 1976 */ + {-52.7355, -50.2218, -48.4059, -47.0267, -45.9402, -45.0592}, /* 3245 */ + {-53.5387, -50.9189, -49.0200, -47.5750, -46.4341, -45.5082}, /* 3246 */ + {-53.2417, -50.6234, -48.7252, -47.2810, -46.1410, -45.2153}, /* 3576 */ + {-53.5097, -50.8535, -48.9263, -47.4586, -46.2994, -45.3581}, /* 3577 */ + {-54.0561, -51.2365, -49.1980, -47.6497, -46.4302, -45.4414}, /* 3900 */ + {-53.8469, -51.0256, -48.9860, -47.4368, -46.2162, -45.2266}}; /* 4200 */ + static double FREQSI[7] = {4.9965417e15, 3.9466738e15, 1.5736321e15, + 1.5171539e15, 9.2378947e14, 8.3825004e14, + 7.6869872e14}; + /* 2P,2D,2P,2D,2P */ + static double FLOG[9] = {36.32984, 36.14752, 35.91165, 34.99216, 34.95561, + 34.45941, 34.36234, 34.27572, 34.20161}; + static double TLG[6] = {9.21034, 9.39266, 9.54681, 9.68034, 9.79813, 9.90349}; + double DT, D, D1, XWL1, XWL2; + int NT, N; + + NT = min(5, (int)floor(T[J] / 2000.) - 4); + if (NT < 1) + NT = 1; + DT = (TLOG[J] - TLG[NT - 1]) / (TLG[NT] - TLG[NT - 1]); + for (N = 0; N < 7; N++) + if (FREQ > FREQSI[N]) + break; + D = (FREQLG - FLOG[N]) / (FLOG[N + 1] - FLOG[N]); + /* 24-11-2009 Eric Stempels noted a bug when porting this subroutine from FORTRAN + The checks below should be against 1 and 13 and not 2 and 14 as N is smaller + by one compared to it FOTRAN counterpart */ + if (N > 1) + N = 2 * N - 2; + if (N == 13) + N = 12; + D1 = 1. - D; + XWL1 = PEACH[N + 1][NT - 1] * D + PEACH[N][NT - 1] * D1; + XWL2 = PEACH[N + 1][NT] * D + PEACH[N][NT] * D1; + return exp(XWL1 * (1. - DT) + XWL2 * DT) * 6.; +} + +double CA2OP(int J) /* CROSS-SECTION TIMES THE PARTITION FUNCTION */ +{ + double C1218, C1420, X1218, X1420, X1044, XXX; + + C1218 = 10. * exp(-1.697 / TKEV[J]); + C1420 = 6. * exp(-3.142 / TKEV[J]); + X1044 = 0.; + X1218 = 0.; + X1420 = 0.; + if (FREQ >= 2.870454e15) + { + XXX = (2.870454e15 / FREQ); + XXX = XXX * XXX * XXX; + X1044 = 1.08e-19 * XXX; + } + if (FREQ >= 2.460127e15) + X1218 = 1.64e-17 * sqrt(2.460127e15 / FREQ); + if (FREQ >= 2.110779e15) + X1420 = SEATON(2.110779e15, 4.13e-18, 3., 0.69); + return X1044 + X1218 * C1218 + X1420 * C1420; +} + +void LUKEOP(double *aluke) /* SI2,MG2,CA2,N1,O1 */ +{ + int J; + + for (J = 0; J < NRHOX; J++) + aluke[J] = (N1OP(J) * FRACT[J][IXN1] + O1OP(J) * FRACT[J][IXO1] + + MG2OP(J) * FRACT[J][IXMG2] + SI2OP(J) * FRACT[J][IXSI2] + + CA2OP(J) * FRACT[J][IXCA2]) * + STIM[J] / RHO[J]; + return; +} + +void HOTOP(double *ahot) +{ + static int NUM = 60; + static double A[420] = { + 4.149945E15, 6.90E-18, 1.000, 6., 6., 13.71, 2., // 6.01 + 4.574341E15, 2.50E-18, 1.000, 4., 2., 11.96, 2., // 6.01 + 5.220770E15, 1.08E-17, 1.000, 4., 10., 9.28, 2., // 6.01 + 5.222307E15, 5.35E-18, 3.769, 2., 1., 0.00, 16., // 10.00 + 5.892577E15, 4.60E-18, 1.950, 6., 6., 0.00, 2., // 6.01 + 6.177022E15, 3.50E-18, 1.000, 4., 12., 5.33, 2., // 6.01 + 6.181062E15, 6.75E-18, 3.101, 5., 1., 4.05, 6., // 7.01 + 6.701879E15, 6.65E-18, 2.789, 5., 5., 1.90, 6., // 7.01 + 7.158382E15, 6.65E-18, 2.860, 6., 9., 0.00, 6., // 7.01 + + 7.284488E15, 3.43E-18, 4.174, 5., 6., 5.02, 11., // 8.01 + 7.693612E15, 3.53E-18, 3.808, 5., 10., 3.33, 11., // 8.01 + 7.885955E15, 2.32E-18, 3.110, 5., 6., 5.02, 11., // 8.01 + 8.295079E15, 3.97E-18, 3.033, 5., 10., 3.33, 11., // 8.01 + 8.497686E15, 7.32E-18, 3.837, 5., 4., 0.00, 11., // 8.01 + 8.509966E15, 2.00E-18, 1.750, 7., 3., 12.69, 3., // 6.02 + 8.572854E15, 1.68E-18, 3.751, 5., 6., 5.02, 11., // 8.01 + 9.906370E15, 4.16E-18, 2.717, 3., 6., 0.00, 17., // 10.01 + 1.000693E16, 2.40E-18, 1.750, 7., 9., 6.50, 3., // 6.02 + + 1.046078E16, 4.80E-18, 1.000, 4., 10., 12.53, 7., // 7.02 + 1.067157E16, 2.71E-18, 2.148, 3., 6., 0.00, 17., // 10.01 + 1.146734E16, 2.06E-18, 1.626, 6., 6., 0.00, 7., // 7.02 + 1.156813E16, 5.20E-19, 2.126, 3., 6., 0.00, 17., // 10.01 + 1.157840E16, 9.10E-19, 4.750, 4., 1., 0.00, 3., // 6.02 + 1.177220E16, 5.30E-18, 1.000, 4., 12., 7.10, 7., // 7.02 + 1.198813E16, 3.97E-18, 2.780, 6., 1., 5.35, 12., // 8.02 + 1.325920E16, 3.79E-18, 2.777, 6., 5., 2.51, 12., // 8.02 + 1.327649E16, 3.65E-18, 2.014, 6., 9., 0.00, 12., // 8.02 + + 1.361466E16, 7.00E-18, 1.000, 2., 5., 7.48, 12., // 8.02 + 1.365932E16, 9.30E-19, 1.500, 7., 6., 8.00, 4., // 6.03 + 1.481487E16, 1.10E-18, 1.750, 7., 3., 16.20, 8., // 7.03 + 1.490032E16, 5.49E-18, 3.000, 5., 1., 6.91, 18., // 10.02 + 1.533389E16, 1.80E-18, 2.277, 4., 9., 0.00, 18., // 10.02 + 1.559452E16, 8.70E-19, 3.000, 6., 2., 0.00, 4., // 6.03 + 1.579688E16, 4.17E-18, 2.074, 4., 5., 3.20, 18., // 10.02 + 1.643205E16, 1.39E-18, 2.792, 5., 5., 3.20, 18., // 10.02 + 1.656208E16, 2.50E-18, 2.346, 5., 9., 0.00, 18., // 10.02 + + 1.671401E16, 1.30E-18, 1.750, 7., 9., 8.35, 8., // 7.03 + 1.719725E16, 1.48E-18, 2.225, 5., 9., 0.00, 18., // 10.02 + 1.737839E16, 2.70E-18, 1.000, 4., 10., 15.74, 13., // 8.03 + 1.871079E16, 1.27E-18, .831, 6., 6., 0.00, 13., // 8.03 + 1.873298E16, 9.10E-19, 3.000, 4., 1., 0.00, 8., // 7.03 + 1.903597E16, 2.90E-18, 1.000, 4., 12., 8.88, 13., // 8.03 + 2.060738E16, 4.60E-18, 1.000, 3., 12., 22.84, 19., // 10.03 + 2.125492E16, 5.90E-19, 1.000, 6., 6., 9.99, 9., // 7.04 + 2.162610E16, 1.69E-18, 1.937, 5., 6., 7.71, 19., // 10.03 + + 2.226127E16, 1.69E-18, 1.841, 5., 10., 5.08, 19., // 10.03 + 2.251163E16, 9.30E-19, 2.455, 6., 6., 7.71, 19., // 10.03 + 2.278001E16, 7.90E-19, 1.000, 6., 9., 10.20, 14., // 8.04 + 2.317678E16, 1.65E-18, 2.277, 6., 10., 5.08, 19., // 10.03 + 2.348946E16, 3.11E-18, 1.963, 6., 4., 0.00, 19., // 10.03 + 2.351911E16, 7.30E-19, 1.486, 5., 6., 7.71, 19., // 10.03 + 2.366973E16, 5.00E-19, 1.000, 4., 2., 0.00, 9., // 7.04 + 2.507544E16, 6.90E-19, 1.000, 6., 3., 19.69, 14., // 8.04 + 2.754065E16, 7.60E-19, 1.000, 2., 1., 0.00, 14., // 8.04 + + 2.864850E16, 1.54E-18, 2.104, 6., 1., 7.92, 20., // 10.04 + 2.965598E16, 1.53E-18, 2.021, 6., 5., 3.76, 20., // 10.04 + 3.054151E16, 1.40E-18, 1.471, 6., 9., 0.00, 20., // 10.04 + 3.085141E16, 2.80E-18, 1.000, 4., 5., 11.01, 20., // 10.04 + 3.339687E16, 3.60E-19, 1.000, 6., 2., 0.00, 15., // 8.05 + 3.818757E16, 4.90E-19, 1.145, 6., 6., 0.00, 21.}; // 10.05 + double FREE, XSECT; + float XX, TEMP, XNATOM, XNELEC, POTI[8]; + double XNFC[MOSIZE * 6], XNFN[MOSIZE * 6], XNFO[MOSIZE * 6], XNFNE[MOSIZE * 6], + XNFMG[MOSIZE * 6], XNFSI[MOSIZE * 6], XNFS[MOSIZE * 6], XNFFE[MOSIZE * 6], + XNFP[MOSIZE * 21]; + int I, J, L, ID, MAXION, IONSIZ, ITAU; + + for (ITAU = 0; ITAU < NRHOX; ITAU++) + { + TEMP = T[ITAU]; + XNELEC = XNE[ITAU]; + XNATOM = XNA[ITAU]; + J = 2; + MAXION = IONSIZ = 6; + I = 6; + xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFC + 6 * ITAU, J); /* C */ + I = 7; + xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFN + 6 * ITAU, J); /* N */ + I = 8; + xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFO + 6 * ITAU, J); /* O */ + I = 10; + xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFNE + 6 * ITAU, J); /* Ne */ + I = 12; + xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFMG + 6 * ITAU, J); /* Mg */ + I = 14; + xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFSI + 6 * ITAU, J); /* Si */ + I = 16; + xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFS + 6 * ITAU, J); /* S */ + MAXION = IONSIZ = 5; + I = 26; + xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFFE + 6 * ITAU, J); + + J = 1; + MAXION = IONSIZ = 4; + I = 6; + xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFP + 21 * ITAU, J); /* C */ + MAXION = IONSIZ = 5; + I = 7; + xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFP + 21 * ITAU + 4, J); /* N */ + MAXION = IONSIZ = 6; + I = 8; + xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFP + 21 * ITAU + 9, J); /* O */ + I = 10; + xsaha_(I, TEMP, XNELEC, XNATOM, MAXION, POTI, XNFP + 21 * ITAU + 15, J); /* Ne */ + } + /* FREE-FREE */ + + for (J = 0; J < NRHOX; J++) + { + int J2, J3, J4, J5, J6; + J2 = J * 6 + 1; + J3 = J2 + 1; + J4 = J3 + 1; + J5 = J4 + 1; + J6 = J5 + 1; + FREE = COULFF(J, 1) * 1. * (XNFC[J2] + XNFN[J2] + XNFO[J2] + XNFNE[J2] + XNFMG[J2] + XNFSI[J2] + XNFS[J2] + XNFFE[J2]) + + COULFF(J, 2) * 4. * (XNFC[J3] + XNFN[J3] + XNFO[J3] + XNFNE[J3] + XNFMG[J3] + XNFSI[J3] + XNFS[J3] + XNFFE[J3]) + + COULFF(J, 3) * 9. * (XNFC[J4] + XNFN[J4] + XNFO[J4] + XNFNE[J4] + XNFMG[J4] + XNFSI[J4] + XNFS[J4] + XNFFE[J4]) + + COULFF(J, 4) * 16. * (XNFC[J5] + XNFN[J5] + XNFO[J5] + XNFNE[J5] + XNFMG[J5] + XNFSI[J5] + XNFS[J5] + XNFFE[J5]) + + COULFF(J, 5) * 25. * (XNFC[J6] + XNFN[J6] + XNFO[J6] + XNFNE[J6] + XNFMG[J6] + XNFSI[J6] + XNFS[J6]); + ahot[J] = FREE * 3.6919e8 / FREQ / FREQ / FREQ * XNE[J] / sqrt(T[J]); + } + L = -7; + for (I = 1; I <= NUM; I++) + { + L += 7; + if (FREQ < A[L]) + continue; + XSECT = A[L + 1] * (A[L + 2] + (A[L] / FREQ) - A[L + 2] * (A[L] / FREQ)) * + sqrt(pow(A[L] / FREQ, ((int)A[L + 3]))); + ID = ((int)A[L + 6]) - 1; + for (J = 0; J < NRHOX; J++) + { + XX = XSECT * XNFP[J * 21 + ID] * A[L + 4]; + if (XX > ahot[J] / 100.) + ahot[J] += XX / exp(A[L + 5] / TKEV[J]); + } + } + for (J = 0; J < NRHOX; J++) + { + ahot[J] *= STIM[J] / RHO[J]; + /* printf("%d %f\n",J,ahot[J]); */ + } +} + +void ELECOP(double *sigel) +{ + int J; + + for (J = 0; J < NRHOX; J++) + sigel[J] = 0.6653e-24 * XNE[J] / RHO[J]; +} + +void H2RAOP(double *sigh2, int iH2mol) +{ + double WAVE, WW, SIG, ARG; + int J; + + WAVE = CLIGHT / min(FREQ, 2.922e15); + WW = WAVE * WAVE; + SIG = (8.14e-13 + 1.28e-6 / WW + 1.61 / (WW * WW)) / (WW * WW); + for (J = 0; J < NRHOX; J++) + { + sigh2[J] = FRACT[J][iH2mol] * PARTITION_FUNCTIONS[J][iH2mol] / RHO[J] * SIG; + } +} + +extern "C" char const *SME_DLL GetOpacity(int n, void *arg[]) /* Returns specific cont. opacity */ +{ + short i, j, nrhox, key; + double *a1; + IDL_STRING *species, *a4; + + if (n < 3) + { + strcpy(result, "Not enough arguments"); + return result; + } + if (!flagCONTIN) + { + strcpy(result, "Opacity has not been calculated"); + return result; + } + j = *(short *)arg[0]; /* IFOP number */ + i = *(short *)arg[1]; /* Length of IDL arrays */ + nrhox = min(NRHOX, i); + a1 = (double *)arg[2]; + switch (j) + { + case -3: + for (i = 0; i < nrhox; i++) + a1[i] = COPSTD[i]; + return &OK_response; + case -2: + for (i = 0; i < nrhox; i++) + a1[i] = COPRED[i]; + return &OK_response; + case -1: + for (i = 0; i < nrhox; i++) + a1[i] = COPBLU[i]; + return &OK_response; + case 0: + for (i = 0; i < nrhox; i++) + a1[i] = AHYD[i]; + return &OK_response; + case 1: + for (i = 0; i < nrhox; i++) + a1[i] = AH2P[i]; + return &OK_response; + case 2: + for (i = 0; i < nrhox; i++) + a1[i] = AHMIN[i]; + return &OK_response; + case 3: + for (i = 0; i < nrhox; i++) + a1[i] = SIGH[i]; + return &OK_response; + case 4: + for (i = 0; i < nrhox; i++) + a1[i] = AHE1[i]; + return &OK_response; + case 5: + for (i = 0; i < nrhox; i++) + a1[i] = AHE2[i]; + return &OK_response; + case 6: + for (i = 0; i < nrhox; i++) + a1[i] = AHEMIN[i]; + return &OK_response; + case 7: + for (i = 0; i < nrhox; i++) + a1[i] = SIGHE[i]; + return &OK_response; + case 8: + if (n > 3) + { + species = (IDL_STRING *)arg[3]; + key = 0; + if (n == 5) + { + a4 = (IDL_STRING *)arg[4]; + if (!strncmp(a4->s, "new", a4->slen)) + key = 1; + if (!strncmp(a4->s, "old", a4->slen)) + key = 2; + if (!strncmp(a4->s, "fraction", a4->slen)) + key = 3; + } + if (!strcmp(species->s, "C1")) + { + switch (key) + { + case 0: + for (i = 0; i < nrhox; i++) + a1[i] = C1OP_new(i) * FRACT[i][IXC1] * STIM[i] / RHO[i]; + return &OK_response; + case 1: + for (i = 0; i < nrhox; i++) + a1[i] = C1OP_new(i); + return &OK_response; + case 2: + for (i = 0; i < nrhox; i++) + a1[i] = C1OP(i); + return &OK_response; + case 3: + for (i = 0; i < nrhox; i++) + a1[i] = FRACT[i][IXC1] * STIM[i] / RHO[i]; + return &OK_response; + } + } + else if (!strcmp(species->s, "Mg1")) + { + switch (key) + { + case 0: + for (i = 0; i < nrhox; i++) + a1[i] = MG1OP_new(i) * FRACT[i][IXMG1] * STIM[i] / RHO[i]; + return &OK_response; + case 1: + for (i = 0; i < nrhox; i++) + a1[i] = MG1OP_new(i); + return &OK_response; + case 2: + for (i = 0; i < nrhox; i++) + a1[i] = MG1OP(i); + return &OK_response; + case 3: + for (i = 0; i < nrhox; i++) + a1[i] = FRACT[i][IXMG1] * STIM[i] / RHO[i]; + return &OK_response; + } + } + else if (!strcmp(species->s, "Al1")) + { + switch (key) + { + case 0: + for (i = 0; i < nrhox; i++) + a1[i] = AL1OP_new(i) * FRACT[i][IXAL1] * STIM[i] / RHO[i]; + return &OK_response; + case 1: + for (i = 0; i < nrhox; i++) + a1[i] = AL1OP_new(i); + return &OK_response; + case 2: + for (i = 0; i < nrhox; i++) + a1[i] = AL1OP(i); + return &OK_response; + case 3: + for (i = 0; i < nrhox; i++) + a1[i] = FRACT[i][IXAL1] * STIM[i] / RHO[i]; + return &OK_response; + } + } + else if (!strcmp(species->s, "Si1")) + { + switch (key) + { + case 0: + for (i = 0; i < nrhox; i++) + a1[i] = SI1OP_new(i) * FRACT[i][IXSI1] * STIM[i] / RHO[i]; + return &OK_response; + case 1: + for (i = 0; i < nrhox; i++) + a1[i] = SI1OP_new(i); + return &OK_response; + case 2: + for (i = 0; i < nrhox; i++) + a1[i] = SI1OP(i); + return &OK_response; + case 3: + for (i = 0; i < nrhox; i++) + a1[i] = FRACT[i][IXSI1] * STIM[i] / RHO[i]; + return &OK_response; + } + } + else if (!strcmp(species->s, "Fe1")) + { + switch (key) + { + case 0: + for (i = 0; i < nrhox; i++) + a1[i] = FE1OP_new(i) * FRACT[i][IXFE1] * STIM[i] / RHO[i]; + return &OK_response; + case 1: + for (i = 0; i < nrhox; i++) + a1[i] = FE1OP_new(i); + return &OK_response; + case 2: + for (i = 0; i < nrhox; i++) + a1[i] = FE1OP(i); + return &OK_response; + case 3: + for (i = 0; i < nrhox; i++) + a1[i] = FRACT[i][IXFE1] * STIM[i] / RHO[i]; + return &OK_response; + } + } + else if (!strcmp(species->s, "CH")) + { + switch (key) + { + case 0: + for (i = 0; i < nrhox; i++) + a1[i] = CHOP(i) * FRACT[i][IXCH] * STIM[i] / RHO[i]; + return &OK_response; + case 1: + for (i = 0; i < nrhox; i++) + a1[i] = CHOP(i); + return &OK_response; + case 2: + for (i = 0; i < nrhox; i++) + a1[i] = CHOP(i); + return &OK_response; + case 3: + for (i = 0; i < nrhox; i++) + a1[i] = FRACT[i][IXCH] * STIM[i] / RHO[i]; + return &OK_response; + } + } + else if (!strcmp(species->s, "NH")) + { + switch (key) + { + case 0: + for (i = 0; i < nrhox; i++) + a1[i] = NHOP(i) * FRACT[i][IXNH] * STIM[i] / RHO[i]; + return &OK_response; + case 1: + for (i = 0; i < nrhox; i++) + a1[i] = NHOP(i); + return &OK_response; + case 2: + for (i = 0; i < nrhox; i++) + a1[i] = NHOP(i); + return &OK_response; + case 3: + for (i = 0; i < nrhox; i++) + a1[i] = FRACT[i][IXNH] * STIM[i] / RHO[i]; + return &OK_response; + } + } + else if (!strcmp(species->s, "OH")) + { + switch (key) + { + case 0: + for (i = 0; i < nrhox; i++) + a1[i] = OHOP(i) * FRACT[i][IXOH] * STIM[i] / RHO[i]; + return &OK_response; + case 1: + for (i = 0; i < nrhox; i++) + a1[i] = OHOP(i); + return &OK_response; + case 2: + for (i = 0; i < nrhox; i++) + a1[i] = OHOP(i); + return &OK_response; + case 3: + for (i = 0; i < nrhox; i++) + a1[i] = FRACT[i][IXOH] * STIM[i] / RHO[i]; + return &OK_response; + } + } + else + { + sprintf(result, "SME cannot compute continuous opacity for %s", species->s); + return result; + } + } + else + { + for (i = 0; i < nrhox; i++) + a1[i] = ACOOL[i]; + return &OK_response; + } + case 9: + if (n > 3) + { + species = (IDL_STRING *)arg[3]; + if (!strcmp(species->s, "N1")) + { + for (i = 0; i < nrhox; i++) + a1[i] = N1OP(i) * FRACT[i][IXN1] * STIM[i] / RHO[i]; + return &OK_response; + } + else if (!strcmp(species->s, "O1")) + { + for (i = 0; i < nrhox; i++) + a1[i] = O1OP(i) * FRACT[i][IXO1] * STIM[i] / RHO[i]; + return &OK_response; + } + else if (!strcmp(species->s, "Mg2")) + { + for (i = 0; i < nrhox; i++) + a1[i] = MG2OP(i) * FRACT[i][IXMG2] * STIM[i] / RHO[i]; + return &OK_response; + } + else if (!strcmp(species->s, "Si2")) + { + for (i = 0; i < nrhox; i++) + a1[i] = SI2OP(i) * FRACT[i][IXSI2] * STIM[i] / RHO[i]; + return &OK_response; + } + else if (!strcmp(species->s, "Ca2")) + { + for (i = 0; i < nrhox; i++) + a1[i] = CA2OP(i) * FRACT[i][IXCA2] * STIM[i] / RHO[i]; + return &OK_response; + } + else + { + sprintf(result, "SME cannot compute continuous opacity for %s", species->s); + return result; + } + } + else + { + for (i = 0; i < nrhox; i++) + a1[i] = ALUKE[i]; + return &OK_response; + } + case 10: + for (i = 0; i < nrhox; i++) + a1[i] = AHOT[i]; + return &OK_response; + case 11: + for (i = 0; i < nrhox; i++) + a1[i] = SIGEL[i]; + return &OK_response; + case 12: + for (i = 0; i < nrhox; i++) + a1[i] = SIGH2[i]; + return &OK_response; + default: + strcpy(result, "Wrong opacity switch number"); + return result; + } +} + +void AutoIonization() +{ + /* CHECK FOR AUTOIONIZATION LINES */ + int OPEN, LINE; + double EXUP; + FILE *file12; + + OPEN = 0; + for (LINE = 0; LINE < NLINES; LINE++) + { + MARK[LINE] = 0; + AUTOION[LINE] = 0; + EXUP = EXCIT[LINE] + 1. / (WLCENT[LINE] * 8065.544e-8); + if (EXUP >= POTION[SPINDEX[LINE]]) + { + if (!OPEN) + { + file12 = fopen("syntherr.log", "wt"); + if (file12 != NULL) + OPEN = 1; + if (OPEN) + fprintf(file12, "Lines are numbered from 0\n"); + } + AUTOION[LINE] = 1; + if (GAMQST[LINE] > 0.0 && GAMVW[LINE] > 0.0) + { + if (OPEN) + fprintf(file12, "Autoionizing line \'%s\' #%d will be computed\n", + strtrim(Terminator(SPLIST + 8 * SPINDEX[LINE], 8)), LINE); + } + else + { + if (OPEN) + fprintf(file12, "Autoionizing line \'%s\' #%d will not be computed\n", + strtrim(Terminator(SPLIST + 8 * SPINDEX[LINE], 8)), LINE); + MARK[LINE] = 2; + } + } + } + if (OPEN) + fclose(file12); + + /* IF YOU EVER REMEMBER SOMETHING THAT CAN BE PRECALCULATED, + JUST PUT IT IN HERE!!! */ +} + +extern "C" char const *SME_DLL Ionization(int n, void *arg[]) +{ + /* + Interface routine between the C++ part of SME the FORTRAN 77 code + eosmag that solves the equation of molecular equilibrium. All it does + is to compile the list of species from the line list, pass them to + the eqcount subroutine in eosmag. eqcount counts the number of + different species N_SPLIST including the basic set defined in eosmag. + ESO_count_species then allocates the arrays SPLIST[N_SPLIST] and + SPINDEX[NLINES] + */ + + int LINE; + char *species_list; + int i, NITER, nelem, eos_mode, pf_mode, j; + int use_electron_density_from_EOS, use_particle_density_from_EOS, + use_gas_density_from_EOS; + short switches; + char *c, tmpname[13]; + float xna, xne, TEMP, XNATOM, XNELEC, XNA_estim, XNE_estim, RHO_estim, + Pgas, Pelec, max_Ne_err; + int dump01, dump02, return_pfs, return1, return2, return3, i_max_Ne_err; + + if (!flagMODEL) + { + strcpy(result, "Model atmosphere not set"); + return result; + } + if (!flagABUND) + { + strcpy(result, "Abundances not set"); + return result; + } + if (!flagLINELIST) + { + strcpy(result, "No line list set yet"); + return result; + } + if (SPLIST != NULL) + FREE(SPLIST); + + species_list = NULL; + CALLOC(species_list, NLINES * 8, char); + if (species_list == NULL) + { + strcpy(result, "No enough space in EOS_count_species"); + return result; + } + + /* The only allowed argument in call to Ionization contains switches + indicating that electron and/or particle density + must be substituted with number densities computed by EOS*/ + if (n > 0) + { + switches = *(short *)arg[0]; + use_particle_density_from_EOS = (switches & 0x01); + use_electron_density_from_EOS = (switches & 0x02); + use_gas_density_from_EOS = (switches & 0x04); + dump01 = (switches & 0x08); + dump02 = (switches & 0x10); + return_pfs = (switches & 0x20); + } + else + { + use_particle_density_from_EOS = 0; + use_electron_density_from_EOS = 0; + use_gas_density_from_EOS = 0; + dump01 = 0; + dump02 = 0; + return_pfs = 0; + } + + for (LINE = 0; LINE < NLINES; LINE++) + { + strncpy(tmpname, spname + 8 * LINE, 8); + tmpname[8] = '\0'; + c = strchr(tmpname, ' '); + if (c != NULL) + *c = '\0'; /* Cut the ionization stage */ + strcpy(species_list + 8 * LINE, tmpname); + i = strlen(tmpname); + if (i < 8) + for (; i < 8; i++) + species_list[8 * LINE + i] = ' '; + } + + /* First determine the size of the complete list returned by eqcount in as N_SPLIST */ + + N_SPLIST = 0; /* That is to indicate that no default list has been set yet */ + + nelem = MAX_ELEM - 1; + switch (i = eqcount_(ELEMEN + 1, species_list, ION, NLINES, N_SPLIST, nelem, 3, 8)) + { + case 0: + break; + case 1: + FREE(species_list); + strcpy(result, "EOS_count_species found illegal species name"); + return result; + default: + FREE(species_list); + sprintf(result, "EOS_count_species - SPLSIZ must be larger than %d", i); + return result; + } + + /* Now allocate space for the complete list of species and the index */ + + CALLOC(SPLIST, N_SPLIST * 8, char); + if (SPLIST == NULL) + { + strcpy(result, "Not enough space in EOS_count_species"); + return result; + } + + /* Construct a complete list of species */ + + i = 0; + switch (eqlist_(ABUND + 1, ELEMEN + 1, species_list, ION, SPINDEX, SPLIST, + NLINES, i, N_SPLIST, nelem, 3, 8, 8)) + { + case 0: + break; + case 1: + FREE(species_list); + FREE(SPLIST); + strcpy(result, "EOS_list_species found illegal species name"); + return result; + case 2: + FREE(species_list); + FREE(SPLIST); + strcpy(result, "EOS_list_species received too small N_SPLIST"); + return result; + case 3: + FREE(species_list); + FREE(SPLIST); + strcpy(result, "EOS_list_species could not match ionization state"); + return result; + case 4: + FREE(species_list); + FREE(SPLIST); + strcpy(result, "EOS_list_species found e- in the middle of the list"); + return result; + case 5: + FREE(species_list); + FREE(SPLIST); + strcpy(result, "EOS_list_species - Unreasonable abundances"); + return result; + default: + FREE(species_list); + FREE(SPLIST); + strcpy(result, "EOS_list_species - this error should never happen"); + return result; + } + FREE(species_list); + N_SPLIST = i; + + /* Now call the solver for molecular equilibrium eqstat. Parameters are: + T - temperature (var) + XNA - atomic number density (var) + XNE - electron number density (var) + ABUND - abundances (array) + ELEMEN - array of element names (char, should be converted to FORTRAN?) + AMASS - atomic masses (array) + SPINDEX - index for each sp. line to the EOS list of species (array) + SPLIST - EOS list of species(array of char, created by eqlist, so should + already be in FORTRAN 77 format) + FRACT - number densities / partition functions (array of N_SPLIST*NRHOX) + POTION - ionization potential for each species (array) + MOLWEIGHT - molecular weight of each species (array) + H1FRACT - number density of neutral Hydrogen (array of NRHOX elements) + HE1FRACT - number density of neutral Helium (array of NRHOX elements) + NLINES - the number of sp. lines (var) + N_SPLIST - the total number of species (var) + xne - number density of electrons computed by EOS + xna - number density of particles computed by EOS + */ + + if (FRACT != NULL) + { + for (i = 0; i < NRHOX_allocated; i++) + FREE(FRACT[i]); + FREE(FRACT); + } + if (PARTITION_FUNCTIONS != NULL) + { + for (i = 0; i < NRHOX_allocated; i++) + FREE(PARTITION_FUNCTIONS[i]); + FREE(PARTITION_FUNCTIONS); + } + flagIONIZ = 0; + + if (POTION != NULL) + FREE(POTION); + if (MOLWEIGHT != NULL) + FREE(MOLWEIGHT); + + CALLOC(FRACT, NRHOX, float *); + for (i = 0; i < NRHOX; i++) + { + CALLOC(FRACT[i], N_SPLIST, float); + if (FRACT[i] == NULL) + { + strcpy(result, "Ionization: Not enough memory"); + return result; + } + } + CALLOC(PARTITION_FUNCTIONS, NRHOX, float *); + for (i = 0; i < NRHOX; i++) + { + CALLOC(PARTITION_FUNCTIONS[i], N_SPLIST, float); + if (PARTITION_FUNCTIONS[i] == NULL) + { + strcpy(result, "Ionization: Not enough memory"); + return result; + } + } + NRHOX_allocated = NRHOX; + + CALLOC(POTION, N_SPLIST, float); + if (POTION == NULL) + { + strcpy(result, "Ionization: Not enough memory"); + return result; + } + + CALLOC(MOLWEIGHT, N_SPLIST, float); + if (MOLWEIGHT == NULL) + { + strcpy(result, "Ionization: Not enough memory"); + return result; + } + + /* Find out the location of continuous absorbers */ + + for (i = 0; i < N_SPLIST; i++) + { + if (!strncmp(SPLIST + 8 * i, "H ", 2)) + IXH1 = i; + else if (!strncmp(SPLIST + 8 * i, "H+ ", 3)) + IXH2 = i; + else if (!strncmp(SPLIST + 8 * i, "H- ", 3)) + IXHMIN = i; + else if (!strncmp(SPLIST + 8 * i, "H2 ", 3)) + IXH2mol = i; + else if (!strncmp(SPLIST + 8 * i, "H2+ ", 4)) + IXH2pl = i; + else if (!strncmp(SPLIST + 8 * i, "He ", 3)) + IXHE1 = i; + else if (!strncmp(SPLIST + 8 * i, "He+ ", 4)) + IXHE2 = i; + else if (!strncmp(SPLIST + 8 * i, "He++ ", 5)) + IXHE3 = i; + else if (!strncmp(SPLIST + 8 * i, "C ", 2)) + IXC1 = i; + else if (!strncmp(SPLIST + 8 * i, "Al ", 3)) + IXAL1 = i; + else if (!strncmp(SPLIST + 8 * i, "Si ", 3)) + IXSI1 = i; + else if (!strncmp(SPLIST + 8 * i, "Si+ ", 4)) + IXSI2 = i; + else if (!strncmp(SPLIST + 8 * i, "Ca ", 3)) + IXCA1 = i; + else if (!strncmp(SPLIST + 8 * i, "Ca+ ", 4)) + IXCA2 = i; + else if (!strncmp(SPLIST + 8 * i, "Mg ", 3)) + IXMG1 = i; + else if (!strncmp(SPLIST + 8 * i, "Mg+ ", 4)) + IXMG2 = i; + else if (!strncmp(SPLIST + 8 * i, "N ", 2)) + IXN1 = i; + else if (!strncmp(SPLIST + 8 * i, "Fe ", 3)) + IXFE1 = i; + else if (!strncmp(SPLIST + 8 * i, "O ", 2)) + IXO1 = i; + else if (!strncmp(SPLIST + 8 * i, "CH ", 3)) + IXCH = i; + else if (!strncmp(SPLIST + 8 * i, "NH ", 3)) + IXNH = i; + else if (!strncmp(SPLIST + 8 * i, "OH ", 3)) + IXOH = i; + POTION[i] = -1.; + MOLWEIGHT[i] = -1.; + } + + eos_mode = (use_electron_density_from_EOS) ? 0 : 10; + if (return_pfs) + { + for (i = 0; i < NRHOX; i++) + { + TEMP = T[i]; + Pelec = XNE[i] * TK[i]; + Pgas = Pelec + XNA[i] * TK[i]; + eqpf_(TEMP, Pgas, Pelec, ABUND + 1, ELEMEN + 1, AMASS + 1, + nelem, SPLIST, N_SPLIST, PARTITION_FUNCTIONS[i], + 3, 8); + } + return &OK_response; + } + + i_max_Ne_err = -1; + max_Ne_err = 0.; + for (i = 0; i < NRHOX; i++) + { + TEMP = T[i]; + Pelec = XNE[i] * TK[i]; + Pgas = Pelec + XNA[i] * TK[i]; + + eqstat_(eos_mode, TEMP, Pgas, Pelec, ABUND + 1, ELEMEN + 1, AMASS + 1, + nelem, SPINDEX, SPLIST, FRACT[i], PARTITION_FUNCTIONS[i], POTION, + MOLWEIGHT, NLINES, N_SPLIST, XNE_estim, XNA_estim, RHO_estim, NITER, 3, 8); + + if (fabs(XNE[i] - XNE_estim) / XNE[i] > max_Ne_err) + { + i_max_Ne_err = i; + max_Ne_err = fabs(XNE[i] - XNE_estim) / XNE[i]; + } + H1FRACT[i] = FRACT[i][IXH1] * PARTITION_FUNCTIONS[i][IXH1]; + HE1FRACT[i] = FRACT[i][IXHE1] * PARTITION_FUNCTIONS[i][IXHE1]; + H2molFRACT[i] = FRACT[i][IXH2mol] * PARTITION_FUNCTIONS[i][IXH2mol]; + XNE_eos[i] = XNE_estim; + XNA_eos[i] = XNA_estim; + RHO_eos[i] = RHO_estim; + + if (dump02) + { + printf("%f %d %d %s %f %f\n", TEMP, i, 79, Terminator(SPLIST + 8 * 79, 8), + PARTITION_FUNCTIONS[i][79], // Fe + log10(FRACT[i][79] * PARTITION_FUNCTIONS[i][79] / RHO[i])); + printf("%f %d %d %s %f %f\n", TEMP, i, 80, Terminator(SPLIST + 8 * 80, 8), + PARTITION_FUNCTIONS[i][80], // Fe+ + log10(FRACT[i][80] * PARTITION_FUNCTIONS[i][80] / RHO[i])); + printf("%f %d %d %s %f %f\n", TEMP, i, 145, Terminator(SPLIST + 8 * 145, 8), + PARTITION_FUNCTIONS[i][145], // CN + log10(FRACT[i][145] * PARTITION_FUNCTIONS[i][145] / RHO[i])); + } + + if (dump01 && i == NRHOX - 1) + { + printf("Atmospheric layer #%d out of %d (%g %g %g)\n", i, NRHOX - 1, T[i], XNE[i], XNA[i]); + for (j = 0; j < N_SPLIST; j++) + printf("%d %s %f %10.4g %f\n", j, Terminator(SPLIST + 8 * j, 8), + PARTITION_FUNCTIONS[i][j], + FRACT[i][j], + FRACT[i][j] / RHO[i]); + } + FRACT[i][N_SPLIST - 1] = XNE_estim; + if (use_electron_density_from_EOS) + XNE[i] = XNE_estim; + if (use_particle_density_from_EOS) + XNA[i] = XNA_estim; + if (use_gas_density_from_EOS) + RHO[i] = RHO_estim; + } + for (i = 0; i < NLINES; i++) + SPINDEX[i]--; /* Index in FORTRAN is 1-based */ + + flagIONIZ = 1; + if (max_Ne_err > 0.5) + { + sprintf(result, "WARNING: EOS-computed electron density differs from the model by %d%% in layer %d", + round(max_Ne_err * 100), i_max_Ne_err + 1); + return result; + } + + return &OK_response; +} + +extern "C" char const *SME_DLL GetFraction(int n, void *arg[]) +{ + short i, l, mode; + IDL_STRING *a0; + char sp[9]; + int j; + double *a; + + if (!flagMODEL) + { + strcpy(result, "No model atmosphere has been set"); + return result; + } + + mode = *(short *)arg[1]; /* Return mode=0 - number densities + =1 - partition functions + other - number densities/pf */ + if (!flagIONIZ && mode != 1) + { + strcpy(result, "Molecular-ionization equilibrium was not computed"); + return result; + } + + if (n < 4) + { + strcpy(result, "Not enough arguments"); + return result; + } + a0 = (IDL_STRING *)arg[0]; /* Pointer to the name of species */ + + if (!strncmp("e-", a0->s, a0->slen)) + mode = 10; /* Ignore PF when dealing + with electrons */ + l = *(short *)arg[2]; /* Array length */ + a = (double *)arg[3]; /* Array */ + + for (i = 0; i < N_SPLIST; i++) /* Search for requested species */ + { + if (!strncmp(SPLIST + 8 * i, a0->s, a0->slen)) + { + switch (mode) + { + case 0: + for (j = 0; j < min(NRHOX, l); j++) + a[j] = FRACT[j][i] * + PARTITION_FUNCTIONS[j][i]; + return &OK_response; + case 1: + for (j = 0; j < min(NRHOX, l); j++) + a[j] = PARTITION_FUNCTIONS[j][i]; + return &OK_response; + default: + for (j = 0; j < min(NRHOX, l); j++) + a[j] = FRACT[j][i]; + return &OK_response; + } + } + } + sprintf(result, "Requested species %s not found", Terminator(a0->s, a0->slen)); + return result; +} + +extern "C" char const *SME_DLL GetDensity(int n, void *arg[]) +{ + short l; + char sp[9]; + int j; + double *a; + + if (!flagMODEL) + { + strcpy(result, "No model atmosphere has been set"); + return result; + } + + if (!flagIONIZ) + { + strcpy(result, "Molecular-ionization equilibrium was not computed"); + return result; + } + + if (n < 2) + { + strcpy(result, "Not enough arguments"); + return result; + } + l = *(short *)arg[0]; /* Array length */ + a = (double *)arg[1]; /* Array */ + for (j = 0; j < min(NRHOX, l); j++) + a[j] = RHO_eos[j]; + return &OK_response; +} + +extern "C" char const *SME_DLL GetNatom(int n, void *arg[]) +{ + short l; + int j; + double *a; + + if (!flagMODEL) + { + strcpy(result, "No model atmosphere has been set"); + return result; + } + + if (!flagIONIZ) + { + strcpy(result, "Molecular-ionization equilibrium was not computed"); + return result; + } + + if (n < 2) + { + strcpy(result, "Not enough arguments"); + return result; + } + l = *(short *)arg[0]; /* Array length */ + a = (double *)arg[1]; /* Array */ + for (j = 0; j < min(NRHOX, l); j++) + a[j] = XNA_eos[j]; + return &OK_response; +} + +extern "C" char const *SME_DLL GetNelec(int n, void *arg[]) +{ + short l; + int j; + double *a; + + if (!flagMODEL) + { + strcpy(result, "No model atmosphere has been set"); + return result; + } + + if (!flagIONIZ) + { + strcpy(result, "Molecular-ionization equilibrium was not computed"); + return result; + } + + if (n < 2) + { + strcpy(result, "Not enough arguments"); + return result; + } + l = *(short *)arg[0]; /* Array length */ + a = (double *)arg[1]; /* Array */ + for (j = 0; j < min(NRHOX, l); j++) + a[j] = XNE_eos[j]; + return &OK_response; +} + +extern "C" char const *SME_DLL Transf(int n, void *arg[]) +{ + /* THIS SUBROUTINE EXPLICITLY SOLVES THE TRANSFER EQUATION + FOR A SET OF NODES ON THE STAR DISK. THE RESULTS ARE: + AN ARRAY TABLE(WAVELENGTH) WITH SPECIFIC INTENSITIES + (LINE OPACITY INCLUDED) AND FC* WITH CONTINUUM INTENSITIES + AT BOTH ENDS OF SPECTRAL INTERVAL. THE RESULTS ARE + WRITTEN TO THE FILE #11, AS WELL AS THE INFORMATION ABOUT + THE NUMBER OF WAVELENGTHS, THE NUMBER OF NODES ON THE DISK, + MODEL TEMPERATURE AND GRAVITY, THE ABUNDANCE AND + THE WAVELENGTH RANGE. + + Author: N.Piskunov + + LAST UPDATE: September 13, 1993. + C++ Version: October 26, 1994 + */ + + double *TABLE, *WL, *FCBLUE, *FCRED, *MU, EPS1, EPS2; + int NWSIZE, NWL; + int imu, im; + double MU_sph[MOSIZE], rhox[MUSIZE * MOSIZE], rhox_sph[MUSIZE][2 * MOSIZE], + P_impact, WW, delta_lambda; + double opacity_tot[MOSIZE], opacity_cont[MOSIZE], source[MOSIZE], + source_cont[MOSIZE]; + short NMU, iret, keep_lineop, long_continuum; + int line; + + /* Check if everything is set and pre-calculated */ + + if (!flagMODEL) + { + strcpy(result, "No model atmosphere has been set"); + return result; + } + if (!flagWLRANGE) + { + strcpy(result, "No wavelength range has been set"); + return result; + } + if (!flagABUND) + { + strcpy(result, "No list of abundances has been set"); + return result; + } + if (!flagLINELIST) + { + strcpy(result, "No line list has been set"); + return result; + } + if (!flagIONIZ) + { + strcpy(result, "Molecular-ionization equilibrium was not computed"); + return result; + } + if (!flagCONTIN) + { + strcpy(result, "No arrays have been allocated for continous opacity calculations"); + return result; + } + if (!lineOPACITIES) + { + strcpy(result, "No memory has been allocated for storing line opacities"); + return result; + } + + /* Get the arguments */ + + if (n < 9) + { + strcpy(result, "Not enough arguments"); + return result; + } + if (n > 10) /* New SME software capable of using predefined wavelength grid */ + { + NMU = *(short *)arg[0]; /* Number of limb points */ + MU = (double *)arg[1]; /* Array of limb points */ + FCBLUE = (double *)arg[2]; /* Continuum specific intensity on the blue end */ + FCRED = (double *)arg[3]; /* Continuum specific intensity on the red end */ + NWSIZE = *(int *)arg[4]; /* Length of the arrays for synthesis */ + NWL = *(int *)arg[5]; /* Length of predefined wavelength vector */ + WL = (double *)arg[6]; /* Array for wavelengths */ + TABLE = (double *)arg[7]; /* Array for synthetic spectrum */ + EPS1 = *(double *)arg[8]; /* Accuracy of the radiative transfer integration */ + EPS2 = *(double *)arg[9]; /* Accuracy of the interpolation on wl grid */ + keep_lineop = *(short *)arg[10]; /* For several spectral segments there is no + point recomputing line opacities. This flag + tells when recalculations are needed */ + } + else /* Old SME software */ + { + NMU = *(short *)arg[0]; /* Number of limb points */ + MU = (double *)arg[1]; /* Array of limb points */ + FCBLUE = (double *)arg[2]; /* Continuum specific intensity on the blue end */ + FCRED = (double *)arg[3]; /* Continuum specific intensity on the red end */ + NWSIZE = *(long *)arg[4]; /* Length of the arrays for synthesis */ + WL = (double *)arg[5]; /* Array for wavelengths */ + TABLE = (double *)arg[6]; /* Array for synthetic spectrum */ + EPS1 = *(double *)arg[7]; /* Accuracy of the radiative transfer integration */ + EPS2 = *(double *)arg[8]; /* Accuracy of the interpolation on wl grid */ + change_byte_order = 0; + } + + if (NMU > MUSIZE) + { + snprintf(result, 511, "Specified number of limb angles (%d) exceeds MUSIZE (%d)", NMU, MUSIZE); + return result; + } + + if (n > 11) /* Check of continuum is needed at every wavelength */ + { /* If this flag is true FCBLUE must be an arrays of */ + /* the size NWSIZE. On exit FCRED keeps its meaning */ + long_continuum = *(short *)arg[11]; + } + else + long_continuum = 0; + + if (!keep_lineop) + { + /* Allocate temporary arrays */ + CALLOC(YABUND, NLINES, double); + CALLOC(XMASS, NLINES, double); + CALLOC(EXCUP, NLINES, double); + CALLOC(ENU4, NLINES, double); + CALLOC(ENL4, NLINES, double); + if (ENL4 == NULL) + { + strcpy(result, "Not enough memory"); + return result; + } + + /* Check autoionization lines */ + + AutoIonization(); + + /* Initialize flags prepare central line opacities and the Voigt function parameters */ + + for (line = 0; line < NLINES; line++) + { + LINEOPAC(line); + if (NWL == 0) + { + MARK[line] = (ALMAX[line] < EPS1) ? 2 : -1; + Wlim_left[line] = max(WLCENT[line] - 1000., 0.); /* Initialize line contribution limits */ + Wlim_right[line] = min(WLCENT[line] + 1000., 2000000.); + } + ALMAX[line] = 0.; + } + FREE(YABUND); + FREE(XMASS); + FREE(EXCUP); + FREE(ENU4); + FREE(ENL4); + + // Line contribution limits + for (line = 0; line < NLINES; line++) // Check the line contribution at various detunings + { + delta_lambda = 0.2; + WW = WLCENT[line]; + if (MARK[line] == -1) + { + MARK[line] = 0; + do + { + delta_lambda = delta_lambda * 1.5; + OPMTRX(WW + delta_lambda, opacity_tot, opacity_cont, + source, source_cont, line, line); // Assess line contribution at a given offset + } while (ALMAX[line] > EPS1); + Wlim_left[line] = max(WW - delta_lambda, 0.); + Wlim_right[line] = min(WW + delta_lambda, 2000000.); + } + } + } + + if (MOTYPE == 3) /* If things get spherical initialize a 2D array of MUs and do the RT */ + { + double sintheta, deltaR, meanR, meanZ, path; + int nrhox, grazing[MUSIZE], NRHOXs[MUSIZE]; + /* + The main idea here is that we simply scale up delta m (or delta tau) by the ratio of + geometrical path along the ray and along the radius. Rays are characterized by the impact + parameter P that is derived from Mu at the outer surface. Z distance along the ray is + measured from the plane perpendicular to the line-of-sight and crossing the stellar center. + The main relation is: Z^2 = R^2 - P^2. + Z2 - Z1 (Z2^2 - Z1^2) R2 + R1 R2 + R1 + dZ/dR = ------- = ------------- * ------- = -------. + R2 - R1 (R2^2 - R1^2) Z2 + Z1 Z2 + Z1 + The corresponding change in dm is then: + dZ Rmean + dm_sph = dm_rad * -- = dm_rad * ----- + dR Zmean + */ + for (imu = 0; imu < NMU; imu++) + { + P_impact = (RADIUS + RAD_ATMO[0]) * sqrt(1. - MU[imu] * MU[imu]); + grazing[imu] = (P_impact > RADIUS + RAD_ATMO[NRHOX - 1]) ? 1 : 0; + if (grazing[imu]) /* Dealing with grazing rays that do not penetrate optically thick layers */ + { + for (nrhox = 1; nrhox < NRHOX; nrhox++) + if (P_impact >= RADIUS + RAD_ATMO[nrhox]) + break; + deltaR = RAD_ATMO[nrhox - 1] - RAD_ATMO[nrhox]; // The layer where we do not cross both + path = RAD_ATMO[nrhox - 1] + RADIUS; // boundaries gets special treatment + path = 2. * sqrt(path * path - P_impact * P_impact); // Geometrical path through the inner ring + rhox_sph[imu][0] = RHOX[0] / MU[imu]; // Scale the top mass value by projected path + for (im = 1; im < nrhox; im++) // Loop from the surface to the deepest layer + { + meanR = RAD_ATMO[im] + RAD_ATMO[im - 1] + 2 * RADIUS; + meanZ = sqrt((RAD_ATMO[im] + RADIUS) * (RAD_ATMO[im] + RADIUS) - P_impact * P_impact) + + sqrt((RAD_ATMO[im - 1] + RADIUS) * (RAD_ATMO[im - 1] + RADIUS) - P_impact * P_impact); + rhox_sph[imu][im] = rhox_sph[imu][im - 1] + (RHOX[im] - RHOX[im - 1]) * meanR / meanZ; + } + rhox_sph[imu][nrhox] = rhox_sph[imu][nrhox - 1] + // Column mass across the deepest layer + path * (RHOX[nrhox] - RHOX[nrhox - 1]) / (RAD_ATMO[nrhox - 1] - RAD_ATMO[nrhox]); + for (im = nrhox + 1; im < 2 * nrhox; im++) // The rest of the grazing ray back to the surface + { // We have column mass chunks stored in rhox_sph already + rhox_sph[imu][im] = rhox_sph[imu][im - 1] + (rhox_sph[imu][2 * nrhox - im] - rhox_sph[imu][2 * nrhox - im - 1]); + } + NRHOXs[imu] = 2 * nrhox; + } + else /* Normal rays are treated as in plane parallel case except for variable Mu */ + { + rhox_sph[imu][0] = RHOX[0] / MU[imu]; // Scale the top mass value by projected path + for (im = 1; im < NRHOX; im++) + { + meanR = RAD_ATMO[im] + RAD_ATMO[im - 1] + 2 * RADIUS; + meanZ = sqrt((RAD_ATMO[im] + RADIUS) * (RAD_ATMO[im] + RADIUS) - P_impact * P_impact) + + sqrt((RAD_ATMO[im - 1] + RADIUS) * (RAD_ATMO[im - 1] + RADIUS) - P_impact * P_impact); + rhox_sph[imu][im] = rhox_sph[imu][im - 1] + (RHOX[im] - RHOX[im - 1]) * meanR / meanZ; + } + NRHOXs[imu] = NRHOX; + } + } + iret = RKINTS_sph(rhox_sph, NMU, NRHOXs, EPS1, EPS2, FCBLUE, FCRED, TABLE, NWSIZE, NWL, + WL, long_continuum, grazing); + } + else /* Plane-parallel case is handled by simpler routine RKINTS which + is responsible for the adaptive wavelength grid */ + { + for (imu = 0; imu < NMU; imu++) /* Prepare RHOX arrays for each Mu */ + { + for (im = 0; im < NRHOX; im++) + rhox[imu * NRHOX + im] = RHOX[im] / MU[imu]; + } + iret = RKINTS(rhox, NMU, EPS1, EPS2, FCBLUE, FCRED, TABLE, NWSIZE, NWL, + WL, long_continuum); + } + + *((int *)arg[5]) = NWL; + + return iret ? "Not enough array length to store all the points" : ""; +} + +extern "C" char const *SME_DLL GetLineRange(int n, void *arg[]) /* Get importance range for every line */ +{ + int nlines, line; + double *b; + + if (!flagMODEL) + { + strcpy(result, "No model atmosphere has been set"); + return result; + } + if (!flagWLRANGE) + { + strcpy(result, "No wavelength range has been set"); + return result; + } + if (!flagABUND) + { + strcpy(result, "No list of abundances has been set"); + return result; + } + if (!flagLINELIST) + { + strcpy(result, "No line list has been set"); + return result; + } + if (!flagIONIZ) + { + strcpy(result, "Molecular-ionization equilibrium was not computed"); + return result; + } + if (!flagCONTIN) + { + strcpy(result, "No arrays have been allocated for continous opacity calculations"); + return result; + } + if (!lineOPACITIES) + { + strcpy(result, "No memory has been allocated for storing line opacities"); + return result; + } + + if (n < 2) // Check if arguments are present + { + strcpy(result, "GetLineRange: Requires an double array pointer and its length"); + return result; + } + + b = (double *)arg[0]; + nlines = *(int *)arg[1]; + + for (line = 0; line < min(nlines, NLINES); line++) + { + if (MARK[line]) + { + b[2 * line] = b[2 * line + 1] = WLCENT[line]; + } + else + { + b[2 * line] = Wlim_left[line]; + b[2 * line + 1] = Wlim_right[line]; + } + } + + return &OK_response; +} + +extern "C" char const *SME_DLL CentralDepth(int n, void *arg[]) +{ + /* + THIS SUBROUTINE EXPLICITLY SOLVES THE TRANSFER EQUATION + FOR A SET OF NODES ON THE STAR DISK IN THE CENTERS OF SPETRAL + LINES. THE RESULTS ARE SPECIFIC INTENSITIES + + Author: N.Piskunov + + LAST UPDATE: September 13, 1993. + C++ Version: January 15, 1999 + */ + + double TBL[81], WEIGHTS[81], *MU, EPS1, FC, s0, s1, opacity[MOSIZE], wlstd; + float *TABLE; + int NMU, IMU, line, im, IM, NWSIZE; + + /* Check if everything is set and pre-calculated */ + + if (!flagMODEL) + { + strcpy(result, "No model atmosphere has been set"); + return result; + } + if (!flagWLRANGE) + { + strcpy(result, "No wavelength range has been set"); + return result; + } + if (!flagABUND) + { + strcpy(result, "No list of abundances has been set"); + return result; + } + if (!flagLINELIST) + { + strcpy(result, "No line list has been set"); + return result; + } + if (!flagIONIZ) + { + strcpy(result, "Molecular-ionization equilibrium was not computed"); + return result; + } + if (!flagCONTIN) + { + strcpy(result, "No arrays have been allocated for continous opacity calculations"); + return result; + } + if (!lineOPACITIES) + { + strcpy(result, "No memory has been allocated for storing line opacities"); + return result; + } + + /* Get the arguments */ + + if (n < 5) + { + strcpy(result, "Not enough arguments"); + return result; + } + NMU = *(int *)arg[0]; /* Number of limb points */ + if (NMU > 81) + { + strcpy(result, "SME library is limited to maximum 81 mu angles"); + return result; + } + MU = (double *)arg[1]; /* Array of limb points */ + NWSIZE = *(int *)arg[2]; /* Length of the arrays for synthesis */ + TABLE = (float *)arg[3]; /* Array for synthetic spectrum */ + EPS1 = *(double *)arg[4]; /* Accuracy of the radiative transfer integration */ + if (NWSIZE < NLINES) + { + strcpy(result, "Array size is smaller than the number of sp.lines"); + return result; + } + + /* Check autoionization lines */ + + AutoIonization(); + + /* Initialize intensity vector */ + + for (line = 0; line < NLINES; line++) + { + TABLE[line] = 0.; + } + + /* Calculate weights for combining intensities into fluxes. The normalized + weights are proportional to the projected area represented by each mu + value. The annular area between consecutive mu values is divided equally + between the two mu values. The first mu value in the list is assumed to + be the largest, and the corresponding region extends all the way to disk + center. The final mu value is assumed to be the smallest, and the region + extends all the way to the limb. */ + + s1 = 0.0; + for (IMU = 0; IMU < NMU; IMU++) + { + s0 = s1; + s1 = (IMU < NMU - 1) ? 1.0 - 0.5 * (MU[IMU] * MU[IMU] + MU[IMU + 1] * MU[IMU + 1]) : 1.0; + WEIGHTS[IMU] = s1 - s0; + } + + /* INTEGRATE TRANSFER EQUATION FOR SPECIFIC INTENSITIES */ + + CONTOP(WLSTD, COPSTD); + for (line = 0; line < NLINES; line++) + { + FC = 0.0; + CONTOP(WLCENT[line], opacity); /* Compute continuous opacity at the line center */ + + CENTERINTG(MU, NMU, line, opacity, TBL); + for (IMU = 0; IMU < NMU; IMU++) + { + + TABLE[line] = TABLE[line] + WEIGHTS[IMU] * TBL[IMU]; + FC = FC + WEIGHTS[IMU] * FCINTG(MU[IMU], WLCENT[line], opacity); + } + + TABLE[line] = (TABLE[line] < FC) ? 1.0 - TABLE[line] / FC : 0.0; + } + + return &OK_response; +} + +#define EPS3 6. +#define DVEL_MIN 3.e4 // minimum wavelength points spacing in velocity scale [cm/s] \ + // corresponding to R=1000000 with 2 point sampling + +int RKINTS_sph(double rhox[][2 * MOSIZE], int NMU, int NRHOXs[], double EPS1, double EPS2, + double *FCBLUE, double *FCRED, double *TABLE, int NWSIZE, int &NWL, + double *WL, short long_continuum, int grazing[]) +{ + /* + THIS SUBROUTINE CALLS SUBROUTINE FCINTG TO INTEGRATE THE EMMERGING + SPECIFIC INTENSITIES FOR CONTINUUM AT THE EDGES OF SPECTRAL + INTERVAL (returned as "FC*") AND SUBROUTINE TBINTG FOR THE LINE + (returned as "TABLE"). + + Author: N.Piskunov + + UPDATES: 13-Sep-1993 written. + 26-Oct-1994 C++ Version + 25-Sep-2010 Modified to allow for spherical geometry in 1D models + 12-Jan-2015 Modified the loop limits according to the new approximation + for grazing rays + */ + double WW, FCL, FNORM; + double opacity_tot[2 * MOSIZE], opacity_cont[2 * MOSIZE], + source[2 * MOSIZE], source_cont[2 * MOSIZE]; + double DWL_MIN; + int nrhox; + int line, line_first, line_last, i, IMU, IM, IWL; + + /* If the wavelength grid is pre-set, just do the calculations */ + + if (NWL > 0 && NWL <= NWSIZE) + { + for (IWL = 0; IWL < NWL; IWL++) + { + OPMTRX(WL[IWL], opacity_tot, opacity_cont, + source, source_cont, 0, NLINES - 1); + + for (IMU = 0; IMU < NMU; IMU++) + { + nrhox = NRHOXs[IMU]; + if (grazing[IMU]) + { + for (IM = 0; IM < nrhox / 2; IM++) + { + opacity_tot[nrhox - IM - 1] = opacity_tot[IM]; + opacity_cont[nrhox - IM - 1] = opacity_cont[IM]; + source[nrhox - IM - 1] = source[IM]; + source_cont[nrhox - IM - 1] = source_cont[IM]; + } + } + TBINTG_sph(nrhox, rhox[IMU], opacity_tot, source, TABLE + IWL * NMU + IMU, grazing[IMU]); + if (long_continuum) + { + TBINTG_sph(nrhox, rhox[IMU], opacity_cont, source_cont, FCBLUE + IWL * NMU + IMU, grazing[IMU]); + if (IMU == 0) + FNORM = FCBLUE[IWL * NMU]; + } + else if (fabs(WL[IWL] - WFIRST) < 1.e-4) + { + TBINTG_sph(nrhox, rhox[IMU], opacity_cont, source_cont, FCBLUE + IMU, grazing[IMU]); + } + if (fabs(WL[IWL] - WLAST) < 1.e-4) + { + TBINTG_sph(nrhox, rhox[IMU], opacity_cont, source_cont, FCRED + IMU, grazing[IMU]); + } + } + } + return 0; + } + + /* Wavelength grid is not pre-set. Construct an adaptive grid starting from the blue */ + + WL[0] = WFIRST; + OPMTRX(WFIRST, opacity_tot, opacity_cont, + source, source_cont, 0, NLINES - 1); + for (IMU = 0; IMU < NMU; IMU++) + { + nrhox = NRHOXs[IMU]; + if (grazing[IMU]) + { + for (IM = 0; IM < nrhox / 2; IM++) + { + opacity_tot[nrhox - IM - 1] = opacity_tot[IM]; + opacity_cont[nrhox - IM - 1] = opacity_cont[IM]; + source[nrhox - IM - 1] = source[IM]; + source_cont[nrhox - IM - 1] = source_cont[IM]; + } + } + TBINTG_sph(nrhox, rhox[IMU], opacity_tot, source, TABLE + IMU, grazing[IMU]); + TBINTG_sph(nrhox, rhox[IMU], opacity_cont, source_cont, FCBLUE + IMU, grazing[IMU]); + if (IMU == 0) + FNORM = FCBLUE[IMU]; + } + + /* Now add one line point at each line center. Check line contribution. */ + + IWL = 0; + for (line = 0; line < NLINES; line++) + { + WW = WLCENT[line]; + DWL_MIN = WW * DVEL_MIN / CLIGHTcm; + if (WW > WFIRST && WW < WLAST && WW - WL[IWL] > DWL_MIN && !MARK[line]) + { + // Next pair of wavelength points associated with the next line + IWL++; + if (IWL > NWSIZE - 1) + return 1; + WL[IWL] = (WW + WL[IWL - 1]) * 0.5; // Intermediate wavelength step + + OPMTRX(WL[IWL], opacity_tot, opacity_cont, + source, source_cont, 0, NLINES - 1); + if (Wlim_right[line] > WL[IWL] && WLCENT[line] <= WL[IWL] && + ALMAX[line] < EPS1) + Wlim_right[line] = WL[IWL]; + if (Wlim_left[line] < WL[IWL] && WLCENT[line] > WL[IWL] && + ALMAX[line] < EPS1) + Wlim_left[line] = WL[IWL]; + + for (IMU = 0; IMU < NMU; IMU++) + { + nrhox = NRHOXs[IMU]; + if (grazing[IMU]) + { + for (IM = 0; IM < nrhox / 2; IM++) + { + opacity_tot[nrhox - IM - 1] = opacity_tot[IM]; + opacity_cont[nrhox - IM - 1] = opacity_cont[IM]; + source[nrhox - IM - 1] = source[IM]; + source_cont[nrhox - IM - 1] = source_cont[IM]; + } + } + TBINTG_sph(nrhox, rhox[IMU], opacity_tot, source, TABLE + IWL * NMU + IMU, grazing[IMU]); + if (long_continuum) + { + TBINTG_sph(nrhox, rhox[IMU], opacity_cont, source_cont, FCBLUE + IWL * NMU + IMU, grazing[IMU]); + if (IMU == 0) + FNORM = FCBLUE[IWL * NMU]; + } + } + + // 2nd point in the pair + IWL++; + if (IWL >= NWSIZE - 1) + return 1; + WL[IWL] = WW; // Put a point in the line center + + OPMTRX(WL[IWL], opacity_tot, opacity_cont, + source, source_cont, 0, NLINES - 1); + if (Wlim_right[line] > WL[IWL] && WLCENT[line] <= WL[IWL] && + ALMAX[line] < EPS1) + Wlim_right[line] = WL[IWL]; + if (Wlim_left[line] < WL[IWL] && WLCENT[line] > WL[IWL] && + ALMAX[line] < EPS1) + Wlim_left[line] = WL[IWL]; + + for (IMU = 0; IMU < NMU; IMU++) + { + nrhox = NRHOXs[IMU]; + if (grazing[IMU]) + { + for (IM = 0; IM < nrhox / 2; IM++) + { + opacity_tot[nrhox - IM - 1] = opacity_tot[IM]; + opacity_cont[nrhox - IM - 1] = opacity_cont[IM]; + source[nrhox - IM - 1] = source[IM]; + source_cont[nrhox - IM - 1] = source_cont[IM]; + } + } + TBINTG_sph(nrhox, rhox[IMU], opacity_tot, source, TABLE + IWL * NMU + IMU, grazing[IMU]); + if (long_continuum) + { + TBINTG_sph(nrhox, rhox[IMU], opacity_cont, source_cont, FCBLUE + IWL * NMU + IMU, grazing[IMU]); + if (IMU == 0) + FNORM = FCBLUE[IWL * NMU]; + } + } + } + } + + /* One more point at the red end of the spectral interval */ + + DWL_MIN = WLAST * DVEL_MIN / CLIGHTcm; + if (WLAST - WL[IWL] > DWL_MIN) + IWL++; + if (IWL > NWSIZE - 1) + return 1; + WL[IWL] = WLAST; + OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); + for (IMU = 0; IMU < NMU; IMU++) + { + nrhox = NRHOXs[IMU]; + if (grazing[IMU]) + { + for (IM = 0; IM < nrhox / 2; IM++) + { + opacity_tot[nrhox - IM - 1] = opacity_tot[IM]; + opacity_cont[nrhox - IM - 1] = opacity_cont[IM]; + source[nrhox - IM - 1] = source[IM]; + source_cont[nrhox - IM - 1] = source_cont[IM]; + } + } + TBINTG_sph(nrhox, rhox[IMU], opacity_tot, source, TABLE + IWL * NMU + IMU, grazing[IMU]); + TBINTG_sph(nrhox, rhox[IMU], opacity_cont, source_cont, FCRED + IMU, grazing[IMU]); + if (long_continuum) + FCBLUE[IWL * NMU + IMU] = FCRED[IMU]; + FNORM = (FCBLUE[0] + FCRED[0]) * 0.5; + } + NWL = IWL + 1; + + /* AND NOW ADJUST STEP SIZE OF ABS(TABLE(IWL)-TABLE(IWL-1)) IS TOO BIG */ + + IWL = 1; + line_first = 0; + line_last = NLINES - 1; + while (IWL < NWL) + { + if (NWL >= NWSIZE - 1) + return 1; + for (i = NWL; i > IWL; i--) + { + WL[i] = WL[i - 1]; + for (IMU = 0; IMU < NMU; IMU++) + TABLE[i * NMU + IMU] = TABLE[(i - 1) * NMU + IMU]; + if (long_continuum) + { + for (IMU = 0; IMU < NMU; IMU++) + FCBLUE[i * NMU + IMU] = FCBLUE[(i - 1) * NMU + IMU]; + } + } + WL[IWL] = (WL[IWL] + WL[IWL - 1]) * 0.5; + NWL++; + + /* Get the value of the middle point */ + + OPMTRX(WL[IWL], opacity_tot, opacity_cont, + source, source_cont, line_first, line_last); + for (IMU = 0; IMU < NMU; IMU++) + { + nrhox = NRHOXs[IMU]; + if (grazing[IMU]) + { + for (IM = 0; IM < nrhox / 2; IM++) + { + opacity_tot[nrhox - IM - 1] = opacity_tot[IM]; + opacity_cont[nrhox - IM - 1] = opacity_cont[IM]; + source[nrhox - IM - 1] = source[IM]; + source_cont[nrhox - IM - 1] = source_cont[IM]; + } + } + TBINTG_sph(nrhox, rhox[IMU], opacity_tot, source, TABLE + IWL * NMU + IMU, grazing[IMU]); + if (long_continuum) + { + TBINTG_sph(nrhox, rhox[IMU], opacity_cont, source_cont, FCBLUE + IWL * NMU + IMU, grazing[IMU]); + if (IMU == 0) + FNORM = FCBLUE[IWL * NMU]; + } + } + + FCL = fabs(TABLE[IWL * NMU] - 0.5 * (TABLE[(IWL - 1) * NMU] + TABLE[(IWL + 1) * NMU])) + + 0.005 * fabs(TABLE[(IWL - 1) * NMU] - TABLE[(IWL + 1) * NMU]); + FCL /= FNORM; + + /* Here is a new version that I hope is fiinally robust */ + + DWL_MIN = WL[IWL - 1] * DVEL_MIN / CLIGHTcm; + if (FCL < EPS2 || WL[IWL] - WL[IWL - 1] <= DWL_MIN) /* Check if linear approx. is OK */ + { + /* + Now we will move right of the WL(IWL) and will never come back, mark + permanently all weak lines left of this wavelength. Unmark all + temporary marked lines. + */ + + /* Here is a new version that I hope is finally robust */ + + for (line = NLINES - 1; line >= line_last; line--) + { + if (Wlim_left[line] < WL[IWL + 2] && MARK[line] == 0) + { + line_last = line; + break; + } + } + for (line = line_first; line <= line_last; line++) + { + if (Wlim_right[line] > WL[IWL] && MARK[line] == 0) + { + line_first = line; + break; + } + } + IWL += 2; /* Advance to the next point */ + } + else + { + /* At this point we are about to add more points to the left, so we can + ignore all weak lines to the right of this wavelength. */ + + for (line = 0; line <= line_first; line++) + { + if (Wlim_right[line] > WL[IWL - 1] && MARK[line] == 0) + { + line_first = line; + break; + } + } + for (line = line_last; line >= line_first; line--) + { + if (Wlim_left[line] < WL[IWL] && MARK[line] == 0) + { + line_last = line; + break; + } + } + } + } + return 0; +} + +int RKINTS(double *rhox, int NMU, double EPS1, double EPS2, + double *FCBLUE, double *FCRED, double *TABLE, + int NWSIZE, int &NWL, double *WL, + short long_continuum) +{ + /* + THIS SUBROUTINE CALLS SUBROUTINE FCINTG TO INTEGRATE THE EMERGING + SPECIFIC INTENSITIES FOR CONTINUUM AT THE EDGES OF SPECTRAL + INTERVAL (returned as "FC*") AND SUBROUTINE TBINTG FOR THE LINE + (returned as "TABLE"). + + Author: N.Piskunov + + UPDATES: 13-Sep-1993 written. + 26-Oct-1994 C++ Version + 25-Sep-2010 Modified to allow for spherical geometry in 1D models + */ + double WW, FCL, FNORM; + double opacity_tot[MOSIZE], opacity_cont[MOSIZE], source[MOSIZE], + source_cont[MOSIZE]; + double ddd, opacity_tot_n[MOSIZE], opacity_cont_n[MOSIZE]; + double DWL_MIN; + int line, line_first, line_last, i, IMU, IM, IWL, NNWL; + + if (NWL > 0 && NWL <= NWSIZE) // If the wavelength grid is preset, just do it + { // No adaptive grid in this case + if (!long_continuum) + { + OPMTRX(WFIRST, opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); + TBINTG(NMU, rhox, opacity_cont, source_cont, FCBLUE); + } + + line_first = 0; + line_last = NLINES - 1; + while (Wlim_right[line_first] < WL[0] && line_first < line_last) + line_first++; + while (Wlim_left[line_last] > WL[NWL - 1] && line_first < line_last) + line_last--; + + NNWL = NWL; + for (IWL = 0; IWL < NNWL; IWL++) + { + OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, line_first, line_last); + TBINTG(NMU, rhox, opacity_tot, source, TABLE + IWL * NMU); + if (long_continuum) + { + TBINTG(NMU, rhox, opacity_cont, source_cont, FCBLUE + IWL * NMU); + } + } + OPMTRX(WLAST, opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); + TBINTG(NMU, rhox, opacity_cont, source_cont, FCRED); + return 0; + } + + /* CALCULATE CONTINUUM FLUX FOR BOTH ENDS OF THE INTERVAL + FIRST WE CALCULATE FLUX AT THE BLUE END OF SPECTRAL INTERVAL */ + + WL[0] = WFIRST; + OPMTRX(WFIRST, opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); + + TBINTG(NMU, rhox, opacity_tot, source, TABLE); + TBINTG(NMU, rhox, opacity_cont, source_cont, FCBLUE); + FNORM = FCBLUE[0]; + + /* Add one point at each line center and one in between */ + + IWL = 0; + for (line = 0; line < NLINES; line++) + { + WW = WLCENT[line]; + DWL_MIN = WW * DVEL_MIN / CLIGHTcm; + if (WW > WFIRST && WW < WLAST && WW - WL[IWL] > DWL_MIN && !MARK[line]) + { + IWL++; + if (IWL > NWSIZE - 1) + return 1; + // Add one point between the previous point and the next line center + WL[IWL] = (WW + WL[IWL - 1]) * 0.5; // Half-way between the next line center and the previous wavelength point + OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); + if (Wlim_right[line] > WL[IWL] && WLCENT[line] <= WL[IWL] && + ALMAX[line] < EPS1) + Wlim_right[line] = WL[IWL]; + if (Wlim_left[line] < WL[IWL] && WLCENT[line] > WL[IWL] && + ALMAX[line] < EPS1) + Wlim_left[line] = WL[IWL]; + TBINTG(NMU, rhox, opacity_tot, source, TABLE + IWL * NMU); + if (long_continuum) + { + TBINTG(NMU, rhox, opacity_cont, source_cont, FCBLUE + IWL * NMU); + FNORM = FCBLUE[IWL * NMU]; + } + + // Add one point at the line center and test if line is at all important + IWL++; + if (IWL > NWSIZE - 1) + return 1; + WL[IWL] = WW; // Smack in the next line center + OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); + if (Wlim_right[line] > WL[IWL] && WLCENT[line] <= WL[IWL] && + ALMAX[line] < EPS1) + Wlim_right[line] = WL[IWL]; + if (Wlim_left[line] < WL[IWL] && WLCENT[line] > WL[IWL] && + ALMAX[line] < EPS1) + Wlim_left[line] = WL[IWL]; + TBINTG(NMU, rhox, opacity_tot, source, TABLE + IWL * NMU); + if (long_continuum) + { + debug_print = 0; + TBINTG(NMU, rhox, opacity_cont, source_cont, FCBLUE + IWL * NMU); + debug_print = 0; + FNORM = FCBLUE[IWL * NMU]; + } + + if (1. - TABLE[IWL * NMU] / FNORM < EPS2) + MARK[line] = 2; + } + } + + /* ... and finally add one more point at the red end of the spectral interval */ + + DWL_MIN = WLAST * DVEL_MIN / CLIGHTcm; + if (WLAST - WL[IWL] > DWL_MIN) + IWL++; + if (IWL > NWSIZE - 1) + return 1; + WL[IWL] = WLAST; + OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, 0, NLINES - 1); + TBINTG(NMU, rhox, opacity_tot, source, TABLE + IWL * NMU); + debug_print = 1; + TBINTG(NMU, rhox, opacity_cont, source_cont, FCRED); + debug_print = 0; + if (long_continuum) + { + for (IMU = 0; IMU < NMU; IMU++) + FCBLUE[IWL * NMU + IMU] = FCRED[IMU]; + } + else + { + FNORM = (FCBLUE[0] + FCRED[0]) * 0.5; + } + NWL = IWL + 1; + + /* Now we go on refining the wavelength grid based on comparing the actual value + disk center intensity with linear interpolation between adjacent points */ + + IWL = 1; + line_first = 0; + line_last = NLINES - 1; + while (IWL < NWL) + { + if (NWL >= NWSIZE - 1) + return 1; + for (i = NWL; i > IWL; i--) + { + WL[i] = WL[i - 1]; + for (IMU = 0; IMU < NMU; IMU++) + TABLE[i * NMU + IMU] = TABLE[(i - 1) * NMU + IMU]; + if (long_continuum) + { + for (IMU = 0; IMU < NMU; IMU++) + FCBLUE[i * NMU + IMU] = FCBLUE[(i - 1) * NMU + IMU]; + } + } + WL[IWL] = (WL[IWL] + WL[IWL - 1]) * 0.5; + NWL++; + + /* Get the value of the middle point */ + + OPMTRX(WL[IWL], opacity_tot, opacity_cont, source, source_cont, + line_first, line_last); + + TBINTG(NMU, rhox, opacity_tot, source, TABLE + IWL * NMU); + if (long_continuum) + { + TBINTG(NMU, rhox, opacity_cont, source_cont, FCBLUE + IWL * NMU); + FNORM = FCBLUE[IWL * NMU]; + } + + FCL = fabs(TABLE[IWL * NMU] - 0.5 * (TABLE[(IWL - 1) * NMU] + TABLE[(IWL + 1) * NMU])) + + 0.005 * fabs(TABLE[(IWL - 1) * NMU] - TABLE[(IWL + 1) * NMU]); + FCL /= FNORM; + + DWL_MIN = WL[IWL] * DVEL_MIN / CLIGHTcm; + if (FCL < EPS2 || WL[IWL] - WL[IWL - 1] <= DWL_MIN) /* Check if linear approx. is OK */ + { + /* Now we will move right of the WL(IWL) and will never comeback, mark + permanently all weak lines left of this wavelength. Unmark all + temporary marked lines. Here is a new version that I hope is fiinally robust */ + + for (line = NLINES - 1; line >= line_last; line--) + { + if (Wlim_left[line] < WL[IWL + 2]) + { + line_last = line; + break; + } + } + for (line = line_first; line <= line_last; line++) + { + if (Wlim_right[line] > WL[IWL]) + { + line_first = line; + break; + } + } + + IWL += 2; /* Advance to the next point */ + } + else + { + /* At this point we are about to add more points to the left, so we can + ignore all weak lines to the right of this wavelength. */ + + for (line = 0; line <= line_first; line++) + { + if (Wlim_right[line] > WL[IWL - 1]) + { + line_first = line; + break; + } + } + for (line = line_last; line >= line_first; line--) + { + if (Wlim_left[line] < WL[IWL]) + { + line_last = line; + break; + } + } + } + } + return 0; +} + +#undef EPS3 +#undef DVEL_MIN + +#define FLUX_SCALE 1.0686475e5 + +double FCINTG(double MU, double WAVE, double *COPWL) +{ + /* + Quadratic DELO with Bezier spline RT solver + AUTHOR: N.Piskunov + LAST UPDATE: May 4, 2009 + */ + double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; + double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; + double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; + double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; + double CONWL5, HNUK; + int IM; + + /* Useful things for the Planck function */ + + CONWL5 = exp(50.7649141 - 5. * log(WAVE)); + HNUK = 1.43868e8 / WAVE; + + SRC_B = CONWL5 / (exp(HNUK / T[NRHOX - 1]) - 1.); // Source function + SRC_C = CONWL5 / (exp(HNUK / T[NRHOX - 2]) - 1.); + OPC_B = (MOTYPE == 0) ? COPWL[NRHOX - 1] / COPSTD[NRHOX - 1] : COPWL[NRHOX - 1]; // Opacities + OPC_C = (MOTYPE == 0) ? COPWL[NRHOX - 2] / COPSTD[NRHOX - 2] : COPWL[NRHOX - 2]; + + DBNU = 2.0 * (SRC_B - SRC_C) / ((RHOX[NRHOX - 1] - RHOX[NRHOX - 2]) * (OPC_B + OPC_C)) * MU; + INTENSITY = 0.5 * (SRC_B + SRC_C) + DBNU; // Intensity at the bottom + + SPRIME_SAVE = 0.0; // Initialize S' + + for (IM = NRHOX - 2; IM > 0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A = SRC_B; // Shift source functions and opacities + OPC_A = OPC_B; + SRC_B = SRC_C; + OPC_B = OPC_C; + SRC_C = CONWL5 / (exp(HNUK / T[IM - 1]) - 1.); // Downwind point + OPC_C = (MOTYPE == 0) ? COPWL[IM - 1] / COPSTD[IM - 1] : COPWL[IM - 1]; + /* + !::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: + ! New version based on monotoneous quadratic Bezier splines + ! + ! If we define for points A and B along a ray: + ! u = (tau - tau_a)/(tau_b - tau_a) + ! then any function can be fit with a Bezier spline as + ! f(u) = f(tau_a) * (1 - u)^2 + f(tau_b) * u^2 + 2*C*u*(1-u) + ! where C is the local control parameter. + ! + ! We solve RT using short characteristics method in order to get the intensity + ! propagating through point IM in the direction IM+1->IM->IM+1: + ! I_b = eps * I_a + b + ! where: b = alpha * S_a + beta * S_b + gamma * Cont_ab + ! eps = exp(-delta) + ! delta = tau_b - tau_a + ! delta' = tau_c - tau_b + ! alpha = (1 - 2/delta) + 2/delta^2 * (1- eps) + ! beta = 2/delta^2 * (1 - eps) - eps * (1 + 2/delta) + ! gamma = 2/delta * (1 + eps) - 4/delta^2 * (1 - eps) + ! S_a - source function in the upwind point A + ! S_b - source function in the central point B + ! Cont_ab - local control parameter + ! + ! Control parameter for interval [x_a, x_b] can be computed in two ways + ! C' = f(x_a) + delta/2*S'_a + ! and + ! C" = f(x_b) - delta/2*S'_b + ! + ! We take the mean for all intermediate steps: Cont_ab = (C' + C") / 2 + ! For the first step: Cont_ab = C" + ! For the last step: Cont_ab = C' + ! + ! If D(b-1/2)*D(b+1/2) > 0 then + ! S'_b = D(b-1/2)*D(b+1/2) / (lambda*D(b+1/2) + (1-lambda)*D(b-1/2)) + ! Else + ! S'_b = 0 + ! + ! D(b-1/2) = (S_b - S_a) / delta + ! D(b+1/2) = (S_c - S_b) / delta' + ! lambda = [1 + delta'/(delta + delta')]/3 + ! + ! A few additional notations: + ! U_0 = 1 - eps + ! U_1 = 2/delta + ! U_2 = 2/delta^2 = U_1/delta + ! U_3 = U_0 * U_1 + ! U_4 = U_3 / delta + ! alpha = (1 - U_1) + U_4 = (delta^2 - 2*delta + 2 - 2*eps)/delta^2 + ! beta = U_4 - eps * (1 + U_1) = [2 - (2 + 2*delta + delta^2)*eps]/delta^2 + ! gamma = U_1 * (1 + eps) - 2 * U_4 = [2*delta - 4 + (2*delta + 4)*eps]/delta^2 + ! + ! Special care must be take when delta is small. + ! In this case (using x instead of delta to make formulas shorter) + ! + ! eps = exp(-x) = 1 - x + x^2/2 - x^3/6 + x^4/24 - x^5/120 + ! U_1 = 2/x + ! 1 - eps = 1 - exp(-x) = x - x^2/2 + x^3/6 - x^4/24 + x^5/120 + ! U_4 = (1 - eps)*2/x^2 = 2/x - 1 - x/3 - x^2/12 + x^3/60 + ! and + ! alpha = 1 -U_1 + U_4 = x/3 - x^2/12 + x^3/60 + ! beta = U_4 - eps*(1 + U_1) = x/3 - x^2/4 + x^3/10 + ! gamma = U_1 * (1 + eps) - 2 * U_4 = x/3 -x^2/6 + x^3/20 + ! + ! Note that we kept the 3rd order in x throughout the whole expansion. + ! + ! In order to compute delta and delta' we approximate the opacity between + ! points [A,B] and [B,C] with Bezier spline as explained above and integrate + ! the optical path analytically. Note that the control parameters are different + ! for [A,B] and [B,C]: + ! delta = L_ab/3*(k_a + k_b + C_ab) + ! delta' = L_bc/3*(k_b + k_c + C_bc) + ! + ! C_ab = k_b - d_ab/2*S'_b + ! C_bc = k_b + d_bc/2*S'_b + ! + ! Now to the the actual computing. delta and delta' first (assuming equispaced + ! geometrical grid lambda is 1/2): + */ + STEP_AB = (RHOX[IM + 1] - RHOX[IM]) / MU; + STEP_BC = (RHOX[IM] - RHOX[IM - 1]) / MU; + DER = (OPC_B - OPC_A) / STEP_AB; + DER1 = (OPC_C - OPC_B) / STEP_BC; + LAMBDA = (1.0 + STEP_BC / (STEP_AB + STEP_BC)) / 3.0; + SPRIME_A = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; + CNTR_AB = OPC_B - STEP_AB / 2.0 * SPRIME_A; + CNTR_BC = OPC_B + STEP_BC / 2.0 * SPRIME_A; + DELTA = STEP_AB / 3.0 * (OPC_A + OPC_B + CNTR_AB); + DELTA1 = STEP_BC / 3.0 * (OPC_B + OPC_C + CNTR_BC); + /* + Next we switch to optical depth and compute the contribution + from the source function: + */ + EPS = (DELTA < 100.0) ? exp(-DELTA) : 0.0; // Avoiding underflow + /* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. + */ + if (DELTA < 1.e-3) // Use analytical expansion for small DELTA + { + ALPHA = DELTA / 3.0 - DELTA * DELTA / 12.0 + DELTA * DELTA * DELTA / 60.0; + BETA = DELTA / 3.0 - DELTA * DELTA / 4.0 + DELTA * DELTA * DELTA / 10.0; + GAMMA = DELTA / 3.0 - DELTA * DELTA / 6.0 + DELTA * DELTA * DELTA / 20.0; + } + else // or accurate calculations otherwise + { + ALPHA = (DELTA * DELTA - 2.0 * DELTA + 2.0 - 2.0 * EPS) / (DELTA * DELTA); + BETA = (2.0 - (2.0 + 2.0 * DELTA + DELTA * DELTA) * EPS) / (DELTA * DELTA); + GAMMA = (2.0 * DELTA - 4.0 + (2.0 * DELTA + 4.0) * EPS) / (DELTA * DELTA); + } + /* + The last thing is the control parameter in optical path: + */ + DER = (SRC_B - SRC_A) / DELTA; + DER1 = (SRC_C - SRC_B) / DELTA1; + LAMBDA = (1.0 + DELTA1 / (DELTA + DELTA1)) / 3.0; + SPRIME_A = SPRIME_SAVE; + SPRIME_B = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; + SPRIME_SAVE = SPRIME_B; + if (IM == NRHOX - 2) + { + CNTR_AB = SRC_B - DELTA / 2.0 * SPRIME_B; + } + else + { + CNTR_AB = (SRC_A + DELTA * 0.5 * SPRIME_A + SRC_B - DELTA * 0.5 * SPRIME_B) * 0.5; + } + /* + Finally, we are ready to compute the intensity in point B + */ + B = ALPHA * SRC_B + BETA * SRC_A + GAMMA * CNTR_AB; + INTENSITY = EPS * INTENSITY + B; + } + + /* Continuum intensity at the surface */ + + return INTENSITY * FLUX_SCALE; +} + +void TBINTG_sph(int NRHOX, double RHOX[], double opacity[], double source[], + double *RESULT, int grazing) +{ + /* + RT solver + AUTHOR: N.Piskunov + UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines + Sep 26, 2010 Simplified the structure by moving the opacity and the + source function calculations to RKINTS which is the + caller of TBINTG. This version is for spherical models + */ + double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; + double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; + double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; + double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; + int IM, IMU; + + /* Useful things for the Planck function */ + + SRC_B = source[NRHOX - 1]; // Source function + SRC_C = source[NRHOX - 2]; + OPC_B = opacity[NRHOX - 1]; // Opacities + OPC_C = opacity[NRHOX - 2]; + DBNU = 2.0 * (SRC_B - SRC_C) / ((RHOX[NRHOX - 1] - RHOX[NRHOX - 2]) * (OPC_B + OPC_C)); + INTENSITY = (grazing) ? 0. : 0.5 * (SRC_B + SRC_C) + DBNU; // Line intensity at the boundary + + SPRIME_SAVE = 0.0; // Initialize S' + + for (IM = NRHOX - 2; IM > 0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A = SRC_B; // Shift source functions and opacities + OPC_A = OPC_B; + SRC_B = SRC_C; + OPC_B = OPC_C; + SRC_C = source[IM - 1]; // Downwind point + OPC_C = opacity[IM - 1]; + /* + Steps in monochromatic optical depth + */ + STEP_AB = (RHOX[IM + 1] - RHOX[IM]); + STEP_BC = (RHOX[IM] - RHOX[IM - 1]); + DER = (OPC_B - OPC_A) / STEP_AB; + DER1 = (OPC_C - OPC_B) / STEP_BC; + LAMBDA = (1.0 + STEP_BC / (STEP_AB + STEP_BC)) / 3.0; + SPRIME_A = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; + CNTR_AB = OPC_B - STEP_AB / 2.0 * SPRIME_A; + CNTR_BC = OPC_B + STEP_BC / 2.0 * SPRIME_A; + DELTA = STEP_AB / 3.0 * (OPC_A + OPC_B + CNTR_AB); + DELTA1 = STEP_BC / 3.0 * (OPC_B + OPC_C + CNTR_BC); + /* + Next we switch to optical depth and compute the contribution + from the source function: + */ + EPS = (DELTA < 100.0) ? exp(-DELTA) : 0.0; // Avoiding underflow + /* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. + */ + if (DELTA < 1.e-3) // Use analytical expansion for small DELTA + { + ALPHA = DELTA / 3.0 - DELTA * DELTA / 12.0 + DELTA * DELTA * DELTA / 60.0; + BETA = DELTA / 3.0 - DELTA * DELTA / 4.0 + DELTA * DELTA * DELTA / 10.0; + GAMMA = DELTA / 3.0 - DELTA * DELTA / 6.0 + DELTA * DELTA * DELTA / 20.0; + } + else // or accurate calculations otherwise + { + ALPHA = (DELTA * DELTA - 2.0 * DELTA + 2.0 - 2.0 * EPS) / (DELTA * DELTA); + BETA = (2.0 - (2.0 + 2.0 * DELTA + DELTA * DELTA) * EPS) / (DELTA * DELTA); + GAMMA = (2.0 * DELTA - 4.0 + (2.0 * DELTA + 4.0) * EPS) / (DELTA * DELTA); + } + /* + The last thing is the control parameter in optical path: + */ + DER = (SRC_B - SRC_A) / DELTA; + DER1 = (SRC_C - SRC_B) / DELTA1; + LAMBDA = (1.0 + DELTA1 / (DELTA + DELTA1)) / 3.0; + SPRIME_A = SPRIME_SAVE; + SPRIME_B = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; + SPRIME_SAVE = SPRIME_B; + if (IM == NRHOX - 2) + { + CNTR_AB = SRC_B - DELTA / 2.0 * SPRIME_B; + } + else + { + CNTR_AB = (SRC_A + DELTA * 0.5 * SPRIME_A + SRC_B - DELTA * 0.5 * SPRIME_B) * 0.5; + } + /* + Finally, we are ready to compute the intensity in point B + */ + B = ALPHA * SRC_B + BETA * SRC_A + GAMMA * CNTR_AB; + INTENSITY = EPS * INTENSITY + B; + } + *RESULT = INTENSITY * FLUX_SCALE; +} + +void TBINTG1(double rhox[], double opacity[], double source[], double *RESULT) +{ + /* + RT solver + AUTHOR: N.Piskunov + UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines + Sep 26, 2010 Simplified the structure by moving the opacity and the + source function calculations to RKINTS which is the + caller of TBINTG + */ + double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; + double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; + double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; + double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; + int IM; + + /* Useful things for the Planck function */ + + SRC_B = source[NRHOX - 1]; // Source function + SRC_C = source[NRHOX - 2]; + OPC_B = opacity[NRHOX - 1]; // Opacities + OPC_C = opacity[NRHOX - 2]; + DBNU = 2.0 * (SRC_B - SRC_C) / ((rhox[NRHOX - 1] - rhox[NRHOX - 2]) * (OPC_B + OPC_C)); + INTENSITY = 0.5 * (SRC_B + SRC_C) + DBNU; // Line intensity at the bottom + + SPRIME_SAVE = 0.0; // Initialize S' + + for (IM = NRHOX - 2; IM > 0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A = SRC_B; // Shift source functions and opacities + OPC_A = OPC_B; + SRC_B = SRC_C; + OPC_B = OPC_C; + SRC_C = source[IM - 1]; // Downwind point + OPC_C = opacity[IM - 1]; + /* + Steps in monochromatic optical depth + */ + STEP_AB = (rhox[IM + 1] - rhox[IM]); + STEP_BC = (rhox[IM] - rhox[IM - 1]); + DER = (OPC_B - OPC_A) / STEP_AB; + DER1 = (OPC_C - OPC_B) / STEP_BC; + LAMBDA = (1.0 + STEP_BC / (STEP_AB + STEP_BC)) / 3.0; + SPRIME_A = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; + CNTR_AB = OPC_B - STEP_AB / 2.0 * SPRIME_A; + CNTR_BC = OPC_B + STEP_BC / 2.0 * SPRIME_A; + DELTA = STEP_AB / 3.0 * (OPC_A + OPC_B + CNTR_AB); + DELTA1 = STEP_BC / 3.0 * (OPC_B + OPC_C + CNTR_BC); + /* + Next we switch to optical depth and compute the contribution + from the source function: + */ + EPS = (DELTA < 100.0) ? exp(-DELTA) : 0.0; // Avoiding underflow + /* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. + */ + if (DELTA < 1.e-3) // Use analytical expansion for small DELTA + { + ALPHA = DELTA / 3.0 - DELTA * DELTA / 12.0 + DELTA * DELTA * DELTA / 60.0; + BETA = DELTA / 3.0 - DELTA * DELTA / 4.0 + DELTA * DELTA * DELTA / 10.0; + GAMMA = DELTA / 3.0 - DELTA * DELTA / 6.0 + DELTA * DELTA * DELTA / 20.0; + } + else // or accurate calculations otherwise + { + ALPHA = (DELTA * DELTA - 2.0 * DELTA + 2.0 - 2.0 * EPS) / (DELTA * DELTA); + BETA = (2.0 - (2.0 + 2.0 * DELTA + DELTA * DELTA) * EPS) / (DELTA * DELTA); + GAMMA = (2.0 * DELTA - 4.0 + (2.0 * DELTA + 4.0) * EPS) / (DELTA * DELTA); + } + /* + The last thing is the control parameter in optical path: + */ + DER = (SRC_B - SRC_A) / DELTA; + DER1 = (SRC_C - SRC_B) / DELTA1; + LAMBDA = (1.0 + DELTA1 / (DELTA + DELTA1)) / 3.0; + SPRIME_A = SPRIME_SAVE; + SPRIME_B = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; + SPRIME_SAVE = SPRIME_B; + if (IM == NRHOX - 2) + { + CNTR_AB = SRC_B - DELTA / 2.0 * SPRIME_B; + } + else + { + CNTR_AB = (SRC_A + DELTA * 0.5 * SPRIME_A + SRC_B - DELTA * 0.5 * SPRIME_B) * 0.5; + } + /* + Finally, we are ready to compute the intensity in point B + */ + B = ALPHA * SRC_B + BETA * SRC_A + GAMMA * CNTR_AB; + INTENSITY = EPS * INTENSITY + B; + } + *RESULT = INTENSITY * FLUX_SCALE; +} + +void TBINTG(int Nmu, double rhox[], double opacity[], double source[], + double RESULT[]) +{ + /* + RT solver for plane parallel geometry + AUTHOR: N.Piskunov + UPDATES: May 4, 2009 Re-written as quadratic DELO with Bezier splines + Sep 26, 2010 Simplified the structure by moving the opacity and the + source function calculations to RKINTS which is the + caller of TBINTG + Feb 14, 2011 Move the mu loop inside TBINTG to speed up things + */ + double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C; + double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; + double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; + double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, DBNU; + double SPRIME_SAVE[MUSIZE], INTENSITY[MUSIZE]; + int IM, imu; + + /* Useful things for the Planck function */ + + SRC_B = source[NRHOX - 1]; // Source function + SRC_C = source[NRHOX - 2]; + OPC_B = opacity[NRHOX - 1]; // Opacities + OPC_C = opacity[NRHOX - 2]; + for (imu = 0; imu < Nmu; imu++) + { + DBNU = 2.0 * (SRC_B - SRC_C) / ((rhox[imu * NRHOX + NRHOX - 1] - rhox[imu * NRHOX + NRHOX - 2]) * (OPC_B + OPC_C)); + INTENSITY[imu] = 0.5 * (SRC_B + SRC_C) + DBNU; // Line intensity at the bottom + SPRIME_SAVE[imu] = 0.0; // Initialize S' + } + + for (IM = NRHOX - 2; IM > 0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A = SRC_B; // Shift source functions and opacities + OPC_A = OPC_B; + SRC_B = SRC_C; + OPC_B = OPC_C; + SRC_C = source[IM - 1]; // Downwind point + OPC_C = opacity[IM - 1]; + /* + Steps in monochromatic optical depth + */ + for (imu = 0; imu < Nmu; imu++) + { + STEP_AB = (rhox[imu * NRHOX + IM + 1] - rhox[imu * NRHOX + IM]); + STEP_BC = (rhox[imu * NRHOX + IM] - rhox[imu * NRHOX + IM - 1]); + DER = (OPC_B - OPC_A) / STEP_AB; + DER1 = (OPC_C - OPC_B) / STEP_BC; + LAMBDA = (1.0 + STEP_BC / (STEP_AB + STEP_BC)) / 3.0; + SPRIME_A = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; + CNTR_AB = OPC_B - STEP_AB / 2.0 * SPRIME_A; + CNTR_BC = OPC_B + STEP_BC / 2.0 * SPRIME_A; + DELTA = STEP_AB / 3.0 * (OPC_A + OPC_B + CNTR_AB); + DELTA1 = STEP_BC / 3.0 * (OPC_B + OPC_C + CNTR_BC); + /* + Next we switch to optical depth and compute the contribution + from the source function: + */ + EPS = (DELTA < 100.0) ? exp(-DELTA) : 0.0; // Avoiding underflow + /* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. + */ + if (DELTA < 1.e-3) // Use analytical expansion for small DELTA + { + ALPHA = DELTA / 3.0 - DELTA * DELTA / 12.0 + DELTA * DELTA * DELTA / 60.0; + BETA = DELTA / 3.0 - DELTA * DELTA / 4.0 + DELTA * DELTA * DELTA / 10.0; + GAMMA = DELTA / 3.0 - DELTA * DELTA / 6.0 + DELTA * DELTA * DELTA / 20.0; + } + else // or accurate calculations otherwise + { + ALPHA = (DELTA * DELTA - 2.0 * DELTA + 2.0 - 2.0 * EPS) / (DELTA * DELTA); + BETA = (2.0 - (2.0 + 2.0 * DELTA + DELTA * DELTA) * EPS) / (DELTA * DELTA); + GAMMA = (2.0 * DELTA - 4.0 + (2.0 * DELTA + 4.0) * EPS) / (DELTA * DELTA); + } + /* + The last thing is the control parameter in optical path: + */ + DER = (SRC_B - SRC_A) / DELTA; + DER1 = (SRC_C - SRC_B) / DELTA1; + LAMBDA = (1.0 + DELTA1 / (DELTA + DELTA1)) / 3.0; + SPRIME_A = SPRIME_SAVE[imu]; + SPRIME_B = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; + SPRIME_SAVE[imu] = SPRIME_B; + if (IM == NRHOX - 2) + { + CNTR_AB = SRC_B - DELTA / 2.0 * SPRIME_B; + } + else + { + CNTR_AB = (SRC_A + DELTA * 0.5 * SPRIME_A + SRC_B - DELTA * 0.5 * SPRIME_B) * 0.5; + } + /* + Finally, we are ready to compute the intensity in point B + */ + B = ALPHA * SRC_B + BETA * SRC_A + GAMMA * CNTR_AB; + INTENSITY[imu] = EPS * INTENSITY[imu] + B; + } + } + for (imu = 0; imu < Nmu; imu++) + RESULT[imu] = INTENSITY[imu] * FLUX_SCALE; +} + +void CENTERINTG(double *MUs, int NMU, int LINE, double *contop, double *RESULT) +{ + /* + Quadratic DELO with Bezier spline RT solver + AUTHOR: N.Piskunov + LAST UPDATE: May 4, 2009 + */ + double OPC_A, OPC_B, OPC_C, SRC_A, SRC_B, SRC_C, INTENSITY; + double CNTR_AB, CNTR_BC, SPRIME_A, SPRIME_B; + double STEP_AB, STEP_BC, DER, DER1, DELTA, DELTA1; + double ALPHA, BETA, GAMMA, EPS, B, LAMBDA, SPRIME_SAVE, DBNU; + double CONWL5, HNUK, MU, XK[MOSIZE]; + int IM, IMU; + + /* Useful things for the Planck function */ + + CONWL5 = exp(50.7649141 - 5. * log(WLCENT[LINE])); + HNUK = 1.43868e8 / WLCENT[LINE]; + + OPMTRX1(LINE, XK); + + if (MOTYPE) + for (IM = 0; IM < NRHOX; IM++) + XK[IM] = XK[IM] + contop[IM]; + else + for (IM = 0; IM < NRHOX; IM++) + XK[IM] = XK[IM] + contop[IM] / COPSTD[IM]; + + for (IMU = 0; IMU < NMU; IMU++) + { + MU = MUs[IMU]; + SRC_B = CONWL5 / (exp(HNUK / T[NRHOX - 1]) - 1.); // Source function + SRC_C = CONWL5 / (exp(HNUK / T[NRHOX - 2]) - 1.); + OPC_B = XK[NRHOX - 1]; // Opacities + OPC_C = XK[NRHOX - 2]; + DBNU = 2.0 * (SRC_B - SRC_C) / ((RHOX[NRHOX - 1] - RHOX[NRHOX - 2]) * (OPC_B + OPC_C)) * MU; + INTENSITY = 0.5 * (SRC_B + SRC_C) + DBNU; // Intensity at the bottom + + SPRIME_SAVE = 0.0; // Initialize S' + + for (IM = NRHOX - 2; IM > 0; IM--) // Work your way from the deepest + { // layer to the surface + SRC_A = SRC_B; // Shift source functions and opacities + OPC_A = OPC_B; + SRC_B = SRC_C; + OPC_B = OPC_C; + SRC_C = CONWL5 / (exp(HNUK / T[IM - 1]) - 1.); // Downwind point + OPC_C = XK[IM - 1]; + /* + Steps in monochromatic optical depth + */ + STEP_AB = (RHOX[IM + 1] - RHOX[IM]) / MU; + STEP_BC = (RHOX[IM] - RHOX[IM - 1]) / MU; + DER = (OPC_B - OPC_A) / STEP_AB; + DER1 = (OPC_C - OPC_B) / STEP_BC; + LAMBDA = (1.0 + STEP_BC / (STEP_AB + STEP_BC)) / 3.0; + SPRIME_A = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; + CNTR_AB = OPC_B - STEP_AB / 2.0 * SPRIME_A; + CNTR_BC = OPC_B + STEP_BC / 2.0 * SPRIME_A; + DELTA = STEP_AB / 3.0 * (OPC_A + OPC_B + CNTR_AB); + DELTA1 = STEP_BC / 3.0 * (OPC_B + OPC_C + CNTR_BC); + /* + Next we switch to optical depth and compute the contribution + from the source function: + */ + EPS = (DELTA < 100.0) ? exp(-DELTA) : 0.0; // Avoiding underflow + /* + Calculate parabolic coefficients for the source function + Special provision is taken for the case of a very small + DELTA resulting in precision loss when evaluating EPS and differences. + Here we do Taylor expansion up to delta^3 for ALPHA, BETA and GAMMA. + */ + if (DELTA < 1.e-3) // Use analytical expansion for small DELTA + { + ALPHA = DELTA / 3.0 - DELTA * DELTA / 12.0 + DELTA * DELTA * DELTA / 60.0; + BETA = DELTA / 3.0 - DELTA * DELTA / 4.0 + DELTA * DELTA * DELTA / 10.0; + GAMMA = DELTA / 3.0 - DELTA * DELTA / 6.0 + DELTA * DELTA * DELTA / 20.0; + } + else // or accurate calculations otherwise + { + ALPHA = (DELTA * DELTA - 2.0 * DELTA + 2.0 - 2.0 * EPS) / (DELTA * DELTA); + BETA = (2.0 - (2.0 + 2.0 * DELTA + DELTA * DELTA) * EPS) / (DELTA * DELTA); + GAMMA = (2.0 * DELTA - 4.0 + (2.0 * DELTA + 4.0) * EPS) / (DELTA * DELTA); + } + /* + The last thing is the control parameter in optical path: + */ + DER = (SRC_B - SRC_A) / DELTA; + DER1 = (SRC_C - SRC_B) / DELTA1; + LAMBDA = (1.0 + DELTA1 / (DELTA + DELTA1)) / 3.0; + SPRIME_A = SPRIME_SAVE; + SPRIME_B = (DER * DER1 > 0.0) ? DER / (LAMBDA * DER1 + (1.0 - LAMBDA) * DER) * DER1 : 0.0; + SPRIME_SAVE = SPRIME_B; + if (IM == NRHOX - 2) + { + CNTR_AB = SRC_B - DELTA / 2.0 * SPRIME_B; + } + else + { + CNTR_AB = (SRC_A + DELTA * 0.5 * SPRIME_A + SRC_B - DELTA * 0.5 * SPRIME_B) * 0.5; + } + /* + Finally, we are ready to compute the intensity in point B + */ + B = ALPHA * SRC_B + BETA * SRC_A + GAMMA * CNTR_AB; + INTENSITY = EPS * INTENSITY + B; + } + RESULT[IMU] = INTENSITY * FLUX_SCALE; + } +} + +#undef FLUX_SCALE + +extern "C" char const *SME_DLL GetLineOpacity(int n, void *arg[]) /* Returns specific line opacity */ +{ + int MOTYPE_orig; + short i, j, nrhox; + double *a1, *a2, *a3, *a4, *a5, WAVE, *XK, *XC, *SRC, *SRC_CONT; + + if (n < 3) + { + strcpy(result, "Not enough arguments"); + return result; + } + WAVE = *(double *)arg[0]; /* Wavelength */ + i = *(short *)arg[1]; /* Length of IDL opacity array */ + nrhox = min(NRHOX, i); + a1 = (double *)arg[2]; /* Line opacity */ + a2 = (double *)arg[3]; /* Continuum opacity including scatter */ + a3 = (double *)arg[4]; /* Scatter */ + a4 = (double *)arg[5]; /* Total source function */ + a5 = (double *)arg[6]; /* Continuum source function */ + MOTYPE_orig = MOTYPE; /* Save MOTYPE */ + MOTYPE = -1; /* Set MOTYPE to return only line opacity */ + + /* Allocate temporary arrays */ + + CALLOC(XK, NRHOX, double); + CALLOC(XC, NRHOX, double); + CALLOC(SRC, NRHOX, double); + CALLOC(SRC_CONT, NRHOX, double); + + AutoIonization(); + OPMTRX(WAVE, XK, XC, SRC, SRC_CONT, 0, NLINES - 1); + + for (i = 0; i < nrhox; i++) + { + a1[i] = XK[i]; + a2[i] = XC[i]; + a3[i] = SIGH[i] + SIGEL[i] + SIGH2[i] + SIGHE[i]; + a4[i] = SRC[i]; + a5[i] = SRC_CONT[i]; + } + + FREE(XK); + FREE(XC); + FREE(SRC); + FREE(SRC_CONT); + + MOTYPE = MOTYPE_orig; + return &OK_response; +} + +#define Z 4.9946686e-21 +#define C4PI CLIGHT * 4. * PI +#define PI4 4. * PI +#define K 1.380658e-23 +#define M0 1.660540e-27 +#define A0 5.29177249e-11 + +void LINEOPAC(int LINE) +{ + /* + This function computes central line opacity without the + profile and the line width. The exception is the Hydrogen + lines that are treated inside OPMTRX. Line opacity is per gram + of matter in cm^2/g. + + Author: N.Piskunov + + pi*e^2 + Line opacity is: ------ * gf * N_absorb * STIM + m*c + + The Hydrogen line profiles are computed externally by Kurucz + approximation (HLINOP) or by interpolation in Stehle's tables (HTABLE) + and are area normalized! + + Therefore the normalization factor Z=PI*e^2/(m*c) with speed + of light in cm/s. The net result is that Z is in cm^2/s !!! + + Other constants: K - Boltzmann's constant J/K, + M0 - unit atomic mass kg (Carbon 12 scale), + A0 - Bohr radius m + + Author: N.Piskunov + + C++ Version: October 26, 1994 + UPDATES: May 26, 1999 + Consistent interface to HLINOP (same as in SYNTH) + Jan 20, 2010 + Temperature dependent van der Waals if ALPHA and SIGMA are + available and reduced mass of perturbers by Paul Barklem + Aug 26, 2010 + Added calculations of continuum opacity and the source + function + */ + + double HNUXXX, DDWL, WAVE; + double OPCONB, OPCONR, OPCON, DNDOPL, DLDOPL, A, UAV, V4, W4, VOIGT, + XXRHO, XNELEC, XNATOM, XTK, XSTIM, VH, H1FRC, HE1FRC, H2molFRC, + GVWPRT, TEMP3, TEMP6, ALINE, WLC, FR, EFRACT, SHFT, TEMPER, + DOPL, GQST, GVW, CW, GAMTOT, Vmicro, VTURB2, ALINE1, + SIGMA, ALPHA, GX, X, GAMMAF, VBAR, CONWL5, HNUK; + double opac[MOSIZE]; + short ion, ITAU; + int i_cont; + + WAVE = WLCENT[LINE]; + CONTOP(WAVE, opac); + ALMAX[LINE] = 0.; + for (ITAU = 0; ITAU < NRHOX; ITAU++) + { + TEMPER = T[ITAU]; + HNUXXX = CLIGHT * 6.6256e-27 / WAVE; + XXRHO = RHO[ITAU]; /* Density */ + XNELEC = XNE[ITAU]; /* Electron number density */ + XNATOM = XNA[ITAU]; /* Atom number density */ + Vmicro = VTURB[ITAU]; + OPCON = opac[ITAU]; + + /* Fractions of H I and He I */ + + H1FRC = H1FRACT[ITAU]; + HE1FRC = HE1FRACT[ITAU]; + H2molFRC = H2molFRACT[ITAU]; + + /* Some other useful things */ + + XTK = TEMPER * 1.38054e-16; + XSTIM = 1. - exp(-HNUXXX / XTK); + TEMP6 = pow(TEMPER / 10000., 1. / 6.) * XNELEC; + TEMP3 = pow(TEMPER / 10000., 0.3) * (H1FRC + 0.413 * HE1FRC + + (flagH2broad ? 0.876 * H2molFRC : 0.)); + + /* VTURB is in km/s, 1.E13 converts C to km/s, so VTURB2 is dimensionless */ + VTURB2 = 1.e26 / CLIGHT / CLIGHT * Vmicro * Vmicro; + + /* Loop through spectral lines */ + + if (AUTOION[LINE] && (GAMVW[LINE] <= 0.0 || GAMQST[LINE] <= 0.0)) + { + AVOIGT[ITAU][LINE] = 1.; + VVOIGT[ITAU][LINE] = 1.; + LINEOP[ITAU][LINE] = 0.; + MARK[LINE] = 2; + } + else + { + WLC = WLCENT[LINE]; + ion = ION[LINE]; /* ion==1 for neutrals */ + + /* The fraction number of absorbing atoms */ + + FR = FRACT[ITAU][SPINDEX[LINE]]; + EFRACT = FR * exp(-EXCIT[LINE] / (8.6171e-5 * TEMPER)); + + /* Wavelength independent things for a given line */ + + YABUND[LINE] = Z * GF[LINE]; + XMASS[LINE] = 1.66355e24 / CLIGHT / CLIGHT / MOLWEIGHT[SPINDEX[LINE]]; + EXCUP[LINE] = EXCIT[LINE] + 1. / (WLC * 8065.544e-8); + if (!AUTOION[LINE] && (GAMVW[LINE] == 0. || GAMQST[LINE] == 0.)) + { + ENU4[LINE] = (ion * 13.598 * ion / (POTION[SPINDEX[LINE]] - EXCUP[LINE])); + ENU4[LINE] = ENU4[LINE] * ENU4[LINE]; + ENL4[LINE] = (ion * 13.598 * ion / (POTION[SPINDEX[LINE]] - EXCIT[LINE])); + ENL4[LINE] = ENL4[LINE] * ENL4[LINE]; + } + + /* Radiative damping */ + + GAMRAD[LINE] = (GAMRAD[LINE] > 0.0) ? GAMRAD[LINE] : 0.222e16 / (WLC * WLC); + + /* Identify Helium lines included in Dimitrijevic & Sahal-Brechot table; + Stark damping for those will be computed in subroutine GAMHE */ + + IDHEL[LINE] = -1; + if (!strncmp(spname + 8 * LINE, "He ", 3) && !MARK[LINE]) + { + switch ((int)floor(WLC)) + { + case 3819: + IDHEL[LINE] = 0; + break; + case 3867: + IDHEL[LINE] = 1; + break; + case 3871: + IDHEL[LINE] = 2; + break; + case 3888: + IDHEL[LINE] = 3; + break; + case 3926: + IDHEL[LINE] = 4; + break; + case 3964: + IDHEL[LINE] = 5; + break; + case 4009: + IDHEL[LINE] = 6; + break; + case 4120: + case 4121: + IDHEL[LINE] = 7; + break; + case 4143: + IDHEL[LINE] = 8; + break; + case 4168: + case 4169: + IDHEL[LINE] = 9; + break; + case 4437: + IDHEL[LINE] = 10; + break; + case 4471: + IDHEL[LINE] = 11; + break; + case 4713: + IDHEL[LINE] = 12; + break; + case 4921: + case 4922: + IDHEL[LINE] = 13; + break; + case 5015: + case 5016: + IDHEL[LINE] = 14; + break; + case 5047: + IDHEL[LINE] = 15; + break; + case 5875: + IDHEL[LINE] = 16; + break; + case 6678: + IDHEL[LINE] = 17; + break; + case 4026: + IDHEL[LINE] = 18; + break; + case 4387: + case 4388: + IDHEL[LINE] = 19; + break; + default: + break; + } + } + + /* Doppler broadening: DOPL is in fact delta_lambda/lambda + DLDOPL is delta_lambda in Angstroems + DNDOPL is delta_nu in Hz. */ + + DOPL = sqrt(TEMPER * XMASS[LINE] + VTURB2); + DLDOPL = WAVE * DOPL; + VVOIGT[ITAU][LINE] = 1. / DLDOPL; + DNDOPL = DOPL / WAVE; + + if (!strncmp(spname + 8 * LINE, "H ", 2)) // This is a hydrogen line + { + double HNORM; + + HNORM = SQRTPI * EFRACT * YABUND[LINE] * XSTIM / XXRHO; + VVOIGT[ITAU][LINE] = DOPL; + LINEOP[ITAU][LINE] = HNORM; + ALMAX[LINE] = 1.e6; + } + else // Non-hydrogen line + { + + /* Qudratic Stark effect (if the constant is available, compute according + to D.Gray, otherwise - follow C.Cowley). For Helium - Dimitrijevich + tables are used. */ + + if (IDHEL[LINE] < 0) /* If not Helium */ + { + if (GAMQST[LINE] > 0.0 || AUTOION[LINE]) + GQST = GAMQST[LINE] * TEMP6; + else + { + GQST = (ion - 1) ? 5.42e-7 * ENU4[LINE] * XNELEC / ((ion + 1) * (ion + 1)) : 2.26e-7 * ENU4[LINE] * XNELEC; + } + } + else /* Compute Stark broadenning for Helium separately */ + { + GAMHE(IDHEL[LINE], TEMPER, XNELEC, XNATOM, GQST, SHFT); + } + + /* Van der Waals damping parameter */ + if (ANSTEE[LINE]) + { + /* + This van der Waals part is written by Paul Barklem + Compute the broadening by hydrogen from cross-section data which is in m^2 + Unpack the temperature dependent van der Waals parameters: + integer part is SIGMA and decimal part is ALPHA. + */ + SIGMA = ((int)GAMVW[LINE]) * A0 * A0; + ALPHA = GAMVW[LINE] - (int)GAMVW[LINE]; + + // Compute the Gamma function of X, this function is valid over the range 1 0.0) || AUTOION[LINE]) + { // Input was log line width per unit density (rad/s cm^3) + GVW = GAMVW[LINE] * TEMP3 * VW_scale; + } + else + { // Input was zero and so we use Unsold theory + CW = 1.61e-33 * (ENU4[LINE] - ENL4[LINE]) / (ion * ion); + GAMVW[LINE] = 78654.213 * pow(CW, 0.4); + GVW = GAMVW[LINE] * TEMP3 * VW_scale; + } + + /* Total broadening and VOIGT function parameters */ + + GAMTOT = GAMRAD[LINE] + GQST + GVW; + AVOIGT[ITAU][LINE] = GAMTOT / (DNDOPL * C4PI); + A = AVOIGT[ITAU][LINE]; + + /* VOIGT function calculation: Humlicek, J. 1982, J.Q.S.R.T. 27, 437 + stripted for the case of line center (V==0) */ + + UAV = A * A; + if (A >= 15.) + W4 = A * 0.5641896 / (0.5 + UAV); + else if (A >= 5.5) + W4 = A * (1.410474 + UAV * 0.5641896) / (0.75 + UAV * (3. + UAV)); + else if (A >= -0.176) + W4 = (16.4955 + A * (20.20933 + A * (11.96482 + A * (3.778987 + A * 0.5642236)))) / + (16.4955 + A * (38.82363 + A * (39.27121 + A * (21.69274 + A * (6.699398 + A))))); + else + { + W4 = A * (36183.31 - UAV * (3321.9905 - UAV * (1540.787 - UAV * (219.0313 - UAV * (35.76683 - UAV * (1.320522 - UAV * .56419)))))); + V4 = (32066.6 - UAV * (24322.84 - UAV * (9022.228 - UAV * (2186.181 - UAV * (364.2191 - UAV * (61.57037 - UAV * (1.841439 - UAV))))))); + W4 = exp(UAV) - W4 / V4; + } + VOIGT = W4; + + /* Line absorption without the VOIGT function */ + + LINEOP[ITAU][LINE] = EFRACT * YABUND[LINE] * XSTIM / (XXRHO * DNDOPL); + if (LINEOP[ITAU][LINE] * VOIGT / OPCON > ALMAX[LINE]) + ALMAX[LINE] = LINEOP[ITAU][LINE] * VOIGT / OPCON; + } + } + } +} + +void OPMTRX(double WAVE, double *XK, double *XC, double *source_line, + double *source_cont, int LINE_START, int LINE_FINISH) +{ + /* + THIS FUNCTION CALCULATES THE OPACITY OR OPACITY RATIO (OPACWL/OPACSTD) + PER GRAMM OF STELLAR MATER (CM**2/GM) PER ANGSTROEM AT DEPTH #IM + OF THE STANDARD MODEL DEPTH SCALE. WAVELENGTH IS TAKEN EITHER FROM + WAVE (ICODE=0) OR FROM EDGES OF SPECTRAL INTERVAL (ICODE=1,2). + + Author: N.Piskunov + + pi*e^2 + Line opacity is: ------ * gf * N_absorb * STIM * f(wl-wl0) + m*c + + where the line profile f(wl) is assumed to be nomalized so that: + + \integ f(wl-wl0) d wl = 1 + + This is true for Voigt, Hydrogen and (I hope) Fano profiles. + 1 + E.g., in case of Voigt profile f(wl-wl0)= -------------------- * H(a,v) + sqrt(pi)*del_nu_Dopp + where del_Dopp = DNDOPL is in Hz, + + where H(a,v) is the Voigt function with normalization: + \integ H(a,v) d v = sqrt(pi) + + Two Hydrogen line profiles are computed externally by Kurucz + approximation (HLINOP) or by interpolation in Stehle's tables (HTABLE) + and are area normalized! + + Therefore the normalization factor Z=PI*e^2/(m*c) with speed + of light in cm/s. The net result is that Z is in cm^2/s !!! + + Other constants: K - Boltzmann's constant J/K, + M0 - unit atomic mass kg (Carbon 12 scale), + A0 - Bohr radius m + + Author: N.Piskunov + + C++ Version: October 26, 1994 + UPDATES: May 26, 1999 + Consistent interface to HLINOP (same as in SYNTH) + Jan 20, 2010 + Temperature dependent van der Waals if ALPHA and SIGMA are + available and reduced mass of perturbers by Paul Barklem + Aug 26, 2010 + Added calculations of continuum opacity and the source + function + */ + + double HNUXXX, DDWL; + double OPCONB, OPCONR, OPCON, DNDOPL, DLDOPL, A, V, + XNELEC, XNATOM, H1FRC, HE1FRC, + ALINE, WLC, GQST, SHFT, VOIGT, TEMPER, + DOPL, ALINE1, CONWL5, HNUK, EHNUKT, XNLTE, SRC_cont, SRC_line; + double opcon[MOSIZE]; + short ion, ITAU; + int i_cont; + int LINE; + + CONWL5 = exp(50.7649141 - 5. * log(WAVE)); + HNUK = 1.43868e8 / WAVE; + for (LINE = LINE_START; LINE <= LINE_FINISH; LINE++) + ALMAX[LINE] = 0.; + + CONTOP(WAVE, opcon); + for (ITAU = 0; ITAU < NRHOX; ITAU++) + { + TEMPER = T[ITAU]; + OPCON = opcon[ITAU]; + XNELEC = XNE[ITAU]; /* Electron number density */ + XNATOM = XNA[ITAU]; /* Atom number density */ + + EHNUKT = exp(HNUK / TEMPER); + if (initNLTE) + { + SRC_cont = CONWL5 / (EHNUKT - 1.); // LTE source function used for continuum + source_cont[ITAU] = SRC_cont; + source_line[ITAU] = 0.; + } + else + { + source_cont[ITAU] = CONWL5 / (EHNUKT - 1.); + source_line[ITAU] = source_cont[ITAU]; + } + + /* Loop through spectral lines */ + + ALINE = 0.; + for (LINE = LINE_START; LINE <= LINE_FINISH; LINE++) + { + if (MARK[LINE] || WAVE <= Wlim_left[LINE] || WAVE >= Wlim_right[LINE]) + continue; + if (AUTOION[LINE] && (GAMVW[LINE] <= 0.0 || GAMQST[LINE] <= 0.0)) + continue; + WLC = WLCENT[LINE]; + + if (initNLTE) // NLTE correction + { + XNLTE = BNLTE_low[LINE][ITAU] / (EHNUKT - 1.) * + (EHNUKT - BNLTE_upp[LINE][ITAU] / BNLTE_low[LINE][ITAU]); + SRC_line = CONWL5 / // NLTE source function for line + (BNLTE_low[LINE][ITAU] / BNLTE_upp[LINE][ITAU] * EHNUKT - 1.); + } + + if (!strncmp(spname + 8 * LINE, "H ", 2)) // This is a hydrogen line + { + int NBLO, NBUP; + double HNORM; + float temper, xnelec, h1frc, he1frc, dopl, aline1, aline2; + double wave, wlcent; + + NBLO = (int)(GAMQST[LINE] + 0.1); + NBUP = (int)(GAMVW[LINE] + 0.1); + + temper = TEMPER; + xnelec = XNE[ITAU]; + h1frc = H1FRACT[ITAU]; + he1frc = HE1FRACT[ITAU]; + wave = WAVE; + wlcent = WLCENT[LINE]; + dopl = VVOIGT[ITAU][LINE]; + hlinprof_(wave, wlcent, temper, xnelec, NBLO, NBUP, + h1frc, he1frc, dopl, aline1, PATH, &PATHLEN, &change_byte_order); + ALINE1 = aline1 * LINEOP[ITAU][LINE] * wave * wave; + if (initNLTE) + { + ALINE1 *= XNLTE; // NLTE correction to the line opacity + source_line[ITAU] += ALINE1 * SRC_line; + } + ALMAX[LINE] = ALINE1 / OPCON; + } + else // Non-hydrogen line + { + double TR, TI, UR, UI, SAV, XX, YY, X1, Y1, X2, Y2, UU, VV; + + if (IDHEL[LINE] > 0) + { + GAMHE(IDHEL[LINE], TEMPER, XNELEC, FRACT[ITAU][1], GQST, SHFT); + WLC = WLC + SHFT; + } + + A = AVOIGT[ITAU][LINE]; + V = (WAVE - WLC) * VVOIGT[ITAU][LINE]; + + /* VOIGT function calculation: Humlicek, J. 1982, J.Q.S.R.T. 27, 437 */ + + TR = A; + TI = -V; + UR = A * A - V * V; + UI = -2 * A * V; + SAV = fabs(V) + A; + if (SAV >= 15.) + { + UR = UR + 0.5; + XX = max(A * A, V * V); + TR = TR / XX; + TI = TI / XX; + UR = UR / XX; + UI = UI / XX; + VOIGT = 0.5641896 * (TR * UR + TI * UI) / (UR * UR + UI * UI); + } + else if (SAV >= 5.5) + { + X1 = UR * 0.5641896 + 1.410474; + Y1 = UI * 0.5641896; + XX = X1 * TR - Y1 * TI; + YY = X1 * TI + Y1 * TR; + X1 = UR + 3.; + Y1 = UI; + UU = X1 * UR - Y1 * UI + 0.75; + VV = X1 * UI + Y1 * UR; + VOIGT = (XX * UU + YY * VV) / (UU * UU + VV * VV); + } + else if (A >= 0.195 * fabs(V) - 0.176) + { + X1 = 3.778987 + TR * 0.5642236; + Y1 = TI * 0.5642236; + X2 = X1 * TR - Y1 * TI + 11.96482; + Y2 = X1 * TI + Y1 * TR; + X1 = X2 * TR - Y2 * TI + 20.20933; + Y1 = X2 * TI + Y2 * TR; + XX = X1 * TR - Y1 * TI + 16.4955; + YY = X1 * TI + Y1 * TR; + X1 = TR + 6.699398; + Y1 = TI; + X2 = X1 * TR - Y1 * TI + 21.69274; + Y2 = X1 * TI + Y1 * TR; + X1 = X2 * TR - Y2 * TI + 39.27121; + Y1 = X2 * TI + Y2 * TR; + X2 = X1 * TR - Y1 * TI + 38.82363; + Y2 = X1 * TI + Y1 * TR; + UU = X2 * TR - Y2 * TI + 16.4955; + VV = X2 * TI + Y2 * TR; + VOIGT = (XX * UU + YY * VV) / (UU * UU + VV * VV); + } + else + { + X1 = 1.320522 - UR * 0.56419; + Y1 = -UI * 0.56419; + X2 = 35.76683 - (X1 * UR - Y1 * UI); + Y2 = -(X1 * UI + Y1 * UR); + X1 = 219.0313 - (X2 * UR - Y2 * UI); + Y1 = -(X2 * UI + Y2 * UR); + X2 = 1540.787 - (X1 * UR - Y1 * UI); + Y2 = -(X1 * UI + Y1 * UR); + X1 = 3321.9905 - (X2 * UR - Y2 * UI); + Y1 = -(X2 * UI + Y2 * UR); + X2 = 36183.31 - (X1 * UR - Y1 * UI); + Y2 = -(X1 * UI + Y1 * UR); + XX = X2 * TR - Y2 * TI; + YY = X2 * TI + Y2 * TR; + X1 = 1.841439 - UR; + Y1 = -UI; + X2 = 61.57037 - (X1 * UR - Y1 * UI); + Y2 = -(X1 * UI + Y1 * UR); + X1 = 364.2191 - (X2 * UR - Y2 * UI); + Y1 = -(X2 * UI + Y2 * UR); + X2 = 2186.181 - (X1 * UR - Y1 * UI); + Y2 = -(X1 * UI + Y1 * UR); + X1 = 9022.228 - (X2 * UR - Y2 * UI); + Y1 = -(X2 * UI + Y2 * UR); + X2 = 24322.84 - (X1 * UR - Y1 * UI); + Y2 = -(X1 * UI + Y1 * UR); + UU = 32066.6 - (X2 * UR - Y2 * UI); + VV = -(X2 * UI + Y2 * UR); + VOIGT = exp(UR) * cos(UI) - (XX * UU + YY * VV) / (UU * UU + VV * VV); + } + + /* Line absorption with the VOIGT function */ + + ALINE1 = VOIGT * LINEOP[ITAU][LINE]; + if (initNLTE) + { + ALINE1 *= XNLTE; // NLTE correction to the line opacity + source_line[ITAU] += ALINE1 * SRC_line; + } + if (ALINE1 / OPCON > ALMAX[LINE]) + ALMAX[LINE] = ALINE1 / OPCON; + } + ALINE += ALINE1; + } + + /* Compute total opacity */ + + if (MOTYPE > 0) // RHOX model + { + XK[ITAU] = ALINE + OPCON; + XC[ITAU] = OPCON; + } + else if (MOTYPE == 0) // TAU model + { + XK[ITAU] = (ALINE + OPCON) / COPSTD[ITAU]; + XC[ITAU] = OPCON / COPSTD[ITAU]; + } + else if (MOTYPE == -1) + { + XK[ITAU] = ALINE; + XC[ITAU] = OPCON; + } + if (initNLTE) + source_line[ITAU] = (source_line[ITAU] + OPCON * SRC_cont) / (ALINE + OPCON); + } +} + +#undef Z +#undef PI4 +#undef K +#undef M0 +#undef A0 + +void OPMTRX1(int LINE, double *XK) +{ + /* + THIS FUNCTION CALCULATES THE OPACITY OR OPACITY RATIO (OPACWL/OPACSTD) + PER GRAMM OF STELLAR MATER (CM**2/GM) PER ANGSTROEM AT DEPTH #IM + OF THE STANDARD MODEL DEPTH SCALE. WAVELENGTH IS THE CENTRAL + WAVELENGTH OF LINE "LINE". + + For comments and constants description see OPMTRX above. + + Author: N.Piskunov + + C++ Version: January 15, 1999 + LAST UPDATE: See OPMTRX above + */ + +#define Z 0.026540045e0 +#define PI4 4. * PI +#define K 1.380658e-23 +#define M0 1.660540e-27 +#define A0 5.29177249e-11 + + double OPCON, A, UAV, W4, V4, + XNELEC, XNATOM, ALINE, VOIGT, + TEMPER, DOPL; + short ITAU; + + for (ITAU = 0; ITAU < NRHOX; ITAU++) + { + TEMPER = T[ITAU]; + XNELEC = XNE[ITAU]; /* Electron number density */ + XNATOM = XNA[ITAU]; /* Atom number density */ + + /* Loop through spectral lines */ + + ALINE = 0.; + { + if (!strncmp(spname + 8 * LINE, "H ", 2)) // This is a hydrogen line + { + int NBLO, NBUP; + float temper, xnelec, h1frc, he1frc, dopl, aline; + double wave, wlcent; + + NBLO = (int)(GAMQST[LINE] + 0.1); + NBUP = (int)(GAMVW[LINE] + 0.1); + temper = TEMPER; + xnelec = XNELEC; + h1frc = H1FRACT[ITAU]; + he1frc = HE1FRACT[ITAU]; + dopl = VVOIGT[ITAU][LINE]; + wave = WLCENT[LINE]; + wlcent = WLCENT[LINE]; + + hlinprof_(wave, wlcent, temper, xnelec, NBLO, NBUP, + h1frc, he1frc, dopl, aline, PATH, &PATHLEN, &change_byte_order); + ALINE = aline * LINEOP[ITAU][LINE]; + } + else // Non-hydrogen line + { + + /* VOIGT function calculation: Humlicek, J. 1982, J.Q.S.R.T. 27, 437 + stripted for the case of line center (V==0) */ + + A = AVOIGT[ITAU][LINE] * WLCENT[LINE]; + UAV = A * A; + if (A >= 15.) + W4 = A * 0.5641896 / (0.5 + UAV); + else if (A >= 5.5) + W4 = A * (1.410474 + UAV * 0.5641896) / (0.75 + UAV * (3. + UAV)); + else if (A >= -0.176) + W4 = (16.4955 + A * (20.20933 + A * (11.96482 + A * (3.778987 + A * 0.5642236)))) / + (16.4955 + A * (38.82363 + A * (39.27121 + A * (21.69274 + A * (6.699398 + A))))); + else + { + W4 = A * (36183.31 - UAV * (3321.9905 - UAV * (1540.787 - UAV * (219.0313 - UAV * (35.76683 - UAV * (1.320522 - UAV * .56419)))))); + V4 = (32066.6 - UAV * (24322.84 - UAV * (9022.228 - UAV * (2186.181 - UAV * (364.2191 - UAV * (61.57037 - UAV * (1.841439 - UAV))))))); + W4 = exp(UAV) - W4 / V4; + } + VOIGT = W4; + + /* Line absorption with the VOIGT function */ + + ALINE = VOIGT * LINEOP[ITAU][LINE] * WLCENT[LINE]; + } + } + + /* Compute total opacity */ + + if (MOTYPE > 0) + XK[ITAU] = ALINE; + else if (MOTYPE == 0) + XK[ITAU] = ALINE / COPSTD[ITAU]; + else if (MOTYPE == -1) + XK[ITAU] = ALINE; + } +} + +#undef Z +#undef PI4 +#undef K +#undef M0 +#undef A0 + +void GAMHE(short IND, double temp, double ANE, double ANP, + double &GAM, double &SHIFT) +{ + /* NEUTRAL HELIUM STARK BROADENING PARAMETERS + AFTER DIMITRIJEVIC AND SAHAL-BRECHOT, 1984, J.Q.S.R.T. 31, 301 + OR FREUDENSTEIN AND COOPER, 1978, AP.J. 224, 1079 (FOR C(IND)>0) + */ + static double W[20][5] = + /* ELECTRONS T= 5000 10000 20000 40000 LAMBDA */ + {{5.990, 6.650, 6.610, 6.210, 3819.60}, + {2.950, 3.130, 3.230, 3.300, 3867.50}, + {109.000, 94.400, 79.500, 65.700, 3871.79}, + {0.142, 0.166, 0.182, 0.190, 3888.65}, + {70.700, 60.700, 50.900, 41.900, 3926.53}, + {1.540, 1.480, 1.400, 1.290, 3964.73}, + {41.600, 50.500, 57.400, 65.800, 4009.27}, + {1.320, 1.350, 1.380, 1.460, 4120.80}, + {7.830, 8.750, 8.690, 8.040, 4143.76}, + {5.830, 6.370, 6.820, 6.990, 4168.97}, + {2.280, 2.320, 2.360, 2.430, 4437.55}, + {2.470, 2.200, 1.910, 1.650, 4471.50}, + {0.588, 0.620, 0.641, 0.659, 4713.20}, + {2.600, 2.480, 2.240, 1.960, 4921.93}, + {0.627, 0.597, 0.568, 0.532, 5015.68}, + {1.050, 1.090, 1.110, 1.140, 5047.74}, + {0.277, 0.298, 0.296, 0.293, 5875.70}, + {0.714, 0.666, 0.602, 0.538, 6678.15}, + {3.490, 3.630, 3.470, 3.190, 4026.20}, + {4.970, 5.100, 4.810, 4.310, 4387.93}}; + static double V[20][4] = + /* PROTONS T= 5000 10000 20000 40000 */ + {{1.520, 4.540, 9.140, 10.200}, + {0.607, 0.710, 0.802, 0.901}, + {0.000, 0.000, 0.000, 0.000}, + {0.0396, 0.0434, 0.0476, 0.0526}, + {0.000, 0.000, 0.000, 0.000}, + {0.507, 0.585, 0.665, 0.762}, + {0.930, 1.710, 13.600, 27.200}, + {0.288, 0.325, 0.365, 0.410}, + {1.330, 6.800, 12.900, 14.300}, + {1.100, 1.370, 1.560, 1.760}, + {0.516, 0.579, 0.650, 0.730}, + {1.520, 1.730, 1.830, 1.630}, + {0.128, 0.143, 0.161, 0.181}, + {2.040, 2.740, 2.950, 2.740}, + {0.187, 0.210, 0.237, 0.270}, + {0.231, 0.260, 0.291, 0.327}, + {0.0591, 0.0650, 0.0719, 0.0799}, + {0.231, 0.260, 0.295, 0.339}, + {2.180, 3.760, 4.790, 4.560}, + {1.860, 5.320, 7.070, 7.150}}; + static double SHIFTE[20][4] = + /* Shifts due to electrons */ + {{-0.698, -0.558, -0.354, -0.216}, + {1.800, 1.930, 1.810, 1.670}, + {8.510, 5.340, 2.560, 1.560}, + {0.075, 0.061, 0.049, 0.035}, + {7.130, 4.270, 1.960, 0.560}, + {-0.459, -0.345, -0.249, -0.179}, + {10.400, 20.700, 29.700, 38.000}, + {0.890, 0.931, 0.851, 0.677}, + {0.924, 0.856, 0.775, 0.656}, + {3.120, 3.430, 3.490, 3.500}, + {1.690, 1.600, 1.270, 0.906}, + {0.062, -0.064, -0.015, -0.006}, + {0.409, 0.456, 0.439, 0.349}, + {0.436, 0.368, 0.298, 0.221}, + {-0.236, -0.179, -0.132, -0.095}, + {0.730, 0.745, 0.668, 0.528}, + {-0.073, -0.040, -0.012, -0.005}, + {0.249, 0.222, 0.180, 0.144}, + {-0.425, -0.315, -0.209, -0.136}, + {0.665, 0.558, 0.450, 0.336}}; + static double SHIFTP[20][4] = + /* Shifts due to protons */ + {{0.000, 0.055, 1.790, 6.100}, + {0.243, 0.422, 0.579, 0.725}, + {0.000, 0.000, 0.000, 0.000}, + {0.028, 0.033, 0.039, 0.044}, + {0.000, 0.000, 0.000, 0.000}, + {-0.232, -0.367, -0.488, -0.602}, + {0.000, 0.000, 0.089, 4.630}, + {0.170, 0.234, 0.294, 0.351}, + {0.000, 0.028, 1.540, 6.750}, + {0.280, 0.676, 1.030, 1.340}, + {0.465, 0.532, 0.604, 0.684}, + {1.350, 1.560, 1.840, 2.110}, + {0.094, 0.117, 0.139, 0.161}, + {0.261, 1.140, 2.010, 2.650}, + {-0.131, -0.164, -0.197, -0.231}, + {0.158, 0.203, 0.246, 0.288}, + {-0.045, -0.052, -0.060, -0.069}, + {0.171, 0.211, 0.250, 0.292}, + {0.002, 0.544, 2.200, 3.680}, + {0.001, 0.359, 2.770, 5.140}}; + static double C[20] = {0., 0., 1.83e-4, 0., 1.13e-4, 0., 0., 0., 0., 0., 1.6e-4, + 0., 0., 0., 0., 0., 0., 0., 0., 0.}; + static double TT1 = 3.699, TT2 = 4., TT3 = 4.301, TT4 = 4.602; + double TLG, TJ, TJ0, TJ1, TJ2; + short J; + + if (W[IND][0] != 0.0) + { + + /* CUBIC INTERPOLATION OVER T=5000,10000,20000,40000 IN LOG SCALE */ + + TLG = log10(temp); + if (TLG <= TT3) + { + J = 3; + TJ = (TT3 - TT2) * (TT3 - TT1) * (TT2 - TT1); + TJ0 = (TLG - TT1) * (TLG - TT2) * (TT2 - TT1) / TJ; + TJ1 = (TLG - TT1) * (TT3 - TLG) * (TT3 - TT1) / TJ; + TJ2 = (TLG - TT2) * (TLG - TT3) * (TT3 - TT2) / TJ; + } + else + { + J = 4; + TJ = (TT4 - TT3) * (TT4 - TT2) * (TT3 - TT2); + TJ0 = (TLG - TT2) * (TLG - TT3) * (TT3 - TT2) / TJ; + TJ1 = (TLG - TT2) * (TT4 - TLG) * (TT4 - TT2) / TJ; + TJ2 = (TLG - TT3) * (TLG - TT4) * (TT4 - TT3) / TJ; + } + GAM = ((TJ0 * W[IND][J] + TJ1 * W[IND][J - 1] + TJ2 * W[IND][J - 2]) * ANE + (TJ0 * V[IND][J] + TJ1 * V[IND][J - 1] + TJ2 * V[IND][J - 2]) * ANP) * 1.884e3 / (W[IND][4] * W[IND][4]); + if (GAM < 0.) + GAM = 0.; + SHIFT = (TJ0 * SHIFTE[IND][J] + TJ1 * SHIFTE[IND][J - 1] + TJ2 * SHIFTE[IND][J - 2]) * (ANE / 1.e16) + + (TJ0 * SHIFTP[IND][J] + TJ1 * SHIFTP[IND][J - 1] + TJ2 * SHIFTP[IND][J - 2]) * (ANP / 1.e16); + } + else + { + GAM = C[IND] * pow(temp, 0.16667) * ANE; + SHIFT = 0; + } +} + +double VACAIR(double W) +{ + // W IS VACUUM WAVELENGTH IN Angstroms + + double WAVEN; + + WAVEN = 1.e8 / W; + WAVEN *= WAVEN; + return W / (1.00008342130 + 2406030.0 / (1.30e10 - WAVEN) + 15997.0 / (3.89e9 - WAVEN)); +} diff --git a/src/sme/sme_synth_faster.h b/src/sme/sme_synth_faster.h index 2be81b5..7429ccf 100644 --- a/src/sme/sme_synth_faster.h +++ b/src/sme/sme_synth_faster.h @@ -1,68 +1,74 @@ -#ifndef SME_DLL -#ifdef BUILDING_SME_WIN_DLL -#define SME_DLL __declspec(dllexport) -#else -#define SME_DLL -#endif -#endif - -// The SME library version (and compilation date) -#ifndef VERSION -#define VERSION "6.03, July 2019" -#endif - -/* Datafile locations */ -// DATA_DIR is defined in platform.h - -#define DATAFILE_FE "Fe1_Bautista2017.dat.INTEL" -#define DATAFILE_NH "NH_Stancil2018.dat.INTEL" -#define DATAFILE_STEHLE "stehle_long.dat.INTEL" -#define DATAFILE_BPO "bpo_self.grid.INTEL" -#define DATAFILE_VCS "vcsbalmer.dat" - -#ifndef IDL_DEFINE -#define IDL_DEFINE -// Define IDL String -typedef int IDL_STRING_SLEN_T; -#define IDL_STRING_MAX_SLEN 2147483647 - -typedef struct -{ /* Define string descriptor */ - IDL_STRING_SLEN_T slen; /* Length of string, 0 for null */ - short stype; /* type of string, static or dynamic */ - char *s; /* Addr of string */ -} IDL_STRING; -#endif -// define global parameter access -extern "C" int SME_DLL GetNLINES(void); -extern "C" short SME_DLL GetNRHOX(void); -extern "C" char *SME_DLL GetSPNAME(void); - -// define the external methods -extern "C" const char *SME_DLL SMELibraryVersion(int n, void *arg[]); /* Return SME library version */ -extern "C" const char *SME_DLL GetDataFiles(int n, void *arg[]); /* Return the required data files */ -extern "C" const char *SME_DLL GetLibraryPath(int n, void *arg[]); /* Return the current data file directory */ -extern "C" const char *SME_DLL SetLibraryPath(int n, void *arg[]); /* Set the data file directory */ -extern "C" const char *SME_DLL InputWaveRange(int n, void *arg[]); /* Read in Wavelength range */ +#ifndef SME_DLL +#ifdef BUILDING_SME_WIN_DLL +#define SME_DLL __declspec(dllexport) +#else +#define SME_DLL +#endif +#endif + +// The SME library version (and compilation date) +#ifndef VERSION +#define VERSION "6.13, June 2025" +#endif + +/* Datafile locations */ +// DATA_DIR is defined in platform.h + +// #define DATAFILE_FE "Fe1_Bautista2017.dat.INTEL" +#define DATAFILE_FE "Fe1_Zatsarinny2019.dat.INTEL" +#define DATAFILE_NH "NH_Stancil2018.dat.INTEL" +#define DATAFILE_STEHLE "stehle_long.dat.INTEL" +#define DATAFILE_BPO "bpo_self.grid.INTEL" +#define DATAFILE_VCS "vcsbalmer.dat" + +#ifndef IDL_DEFINE +#define IDL_DEFINE +// Define IDL String +typedef int IDL_STRING_SLEN_T; +#define IDL_STRING_MAX_SLEN 2147483647 + +typedef struct +{ /* Define string descriptor */ + IDL_STRING_SLEN_T slen; /* Length of string, 0 for null */ + short stype; /* type of string, static or dynamic */ + char *s; /* Addr of string */ +} IDL_STRING; +#endif +// define global parameter access +extern "C" int SME_DLL GetNLINES(void); +extern "C" short SME_DLL GetNRHOX(void); +extern "C" char *SME_DLL GetSPNAME(void); + +// define the external methods +extern "C" const char *SME_DLL SMELibraryVersion(int n, void *arg[]); /* Return SME library version */ +extern "C" const char *SME_DLL GetDataFiles(int n, void *arg[]); /* Return the required data files */ +extern "C" const char *SME_DLL GetLibraryPath(int n, void *arg[]); /* Return the current data file directory */ +extern "C" const char *SME_DLL SetLibraryPath(int n, void *arg[]); /* Set the data file directory */ +extern "C" const char *SME_DLL InputWaveRange(int n, void *arg[]); /* Read in Wavelength range */ extern "C" const char *SME_DLL SetVWscale(int n, void *arg[]); /* Set van der Waals scaling factor */ extern "C" const char *SME_DLL SetH2broad(int n, void *arg[]); /* Set flag for H2 molecule */ extern "C" const char *SME_DLL ClearH2broad(int n, void *arg[]); /* Clear flag for H2 molecule */ +extern "C" const char *SME_DLL SetLineInfoMode(int n, void *arg[]); /* Set handling mode for precomputed line info */ +extern "C" const char *SME_DLL InputLinePrecomputedInfo(int n, void *arg[]); /* Input precomputed line ranges/strong mask */ extern "C" const char *SME_DLL InputLineList(int n, void *arg[]); /* Read in line list */ extern "C" const char *SME_DLL OutputLineList(int n, void *arg[]); /* Return line list */ extern "C" const char *SME_DLL UpdateLineList(int n, void *arg[]); /* Change line list parameters */ -extern "C" const char *SME_DLL InputModel(int n, void *arg[]); /* Read in model atmosphere */ -extern "C" const char *SME_DLL InputDepartureCoefficients(int n, void *arg[]); -extern "C" const char *SME_DLL GetDepartureCoefficients(int n, void *arg[]); /* Get NLTE b's for specific line */ -extern "C" const char *SME_DLL GetNLTEflags(int n, void *arg[]); /* Get line list NLTE flags */ -extern "C" const char *SME_DLL ResetDepartureCoefficients(int n, void *arg[]); /* Reset LTE */ -extern "C" const char *SME_DLL InputAbund(int n, void *arg[]); /* Read in abundances */ -extern "C" const char *SME_DLL Opacity(int n, void *arg[]); /* Calculate opacities */ -extern "C" const char *SME_DLL GetOpacity(int n, void *arg[]); /* Returns specific cont. opacity */ -extern "C" const char *SME_DLL Ionization(int n, void *arg[]); /* Perfrom EOS calculations */ -extern "C" const char *SME_DLL GetDensity(int n, void *arg[]); /* Returns density in g/cm^3 */ -extern "C" const char *SME_DLL GetNatom(int n, void *arg[]); /* Returns atomic number density */ -extern "C" const char *SME_DLL GetNelec(int n, void *arg[]); /* Returns electron number density */ -extern "C" const char *SME_DLL Transf(int n, void *arg[]); /* Computes spectral synthesis */ -extern "C" const char *SME_DLL CentralDepth(int n, void *arg[]); /* Computes line central depths */ -extern "C" const char *SME_DLL GetLineOpacity(int n, void *arg[]); /* Returns specific line opacity */ -extern "C" const char *SME_DLL GetLineRange(int n, void *arg[]); /* Get validity range for every line */ +extern "C" const char *SME_DLL InputModel(int n, void *arg[]); /* Read in model atmosphere */ +extern "C" const char *SME_DLL InputDepartureCoefficients(int n, void *arg[]); +extern "C" const char *SME_DLL GetDepartureCoefficients(int n, void *arg[]); /* Get NLTE b's for specific line */ +extern "C" const char *SME_DLL GetNLTEflags(int n, void *arg[]); /* Get line list NLTE flags */ +extern "C" const char *SME_DLL ResetDepartureCoefficients(int n, void *arg[]); /* Reset LTE */ +extern "C" const char *SME_DLL InputAbund(int n, void *arg[]); /* Read in abundances */ +extern "C" const char *SME_DLL Opacity(int n, void *arg[]); /* Calculate opacities */ +extern "C" const char *SME_DLL GetOpacity(int n, void *arg[]); /* Returns specific cont. opacity */ +extern "C" const char *SME_DLL Ionization(int n, void *arg[]); /* Perfrom EOS calculations */ +extern "C" const char *SME_DLL GetFraction(int n, void *arg[]); /* Returns species fractions/densities */ +extern "C" const char *SME_DLL GetDensity(int n, void *arg[]); /* Returns density in g/cm^3 */ +extern "C" const char *SME_DLL GetNatom(int n, void *arg[]); /* Returns atomic number density */ +extern "C" const char *SME_DLL GetNelec(int n, void *arg[]); /* Returns electron number density */ +extern "C" const char *SME_DLL Transf(int n, void *arg[]); /* Computes spectral synthesis */ +extern "C" const char *SME_DLL CentralDepth(int n, void *arg[]); /* Computes line central depths */ +extern "C" const char *SME_DLL GetLineOpacity(int n, void *arg[]); /* Returns specific line opacity */ +extern "C" const char *SME_DLL GetLineRange(int n, void *arg[]); /* Get validity range for every line */ +extern "C" const char *SME_DLL Contribution_functions(int n, void *arg[]); /*Compute the contribution functions */ + diff --git a/test/cwrapper.py b/test/cwrapper.py index 4f9326e..d834338 100644 --- a/test/cwrapper.py +++ b/test/cwrapper.py @@ -224,8 +224,8 @@ def get_typenames(arg): floating points -> "double" integers -> "int" """ - if isinstance(arg, (str, np.str)) or ( - isinstance(arg, np.ndarray) and np.issubdtype(arg.dtype, np.str) + if isinstance(arg, (str, np.character)) or ( + isinstance(arg, np.ndarray) and np.issubdtype(arg.dtype, np.character) ): return "unicode" if isinstance(arg, (float, np.floating)) or ( @@ -380,7 +380,7 @@ def idl_call_external(funcname, *args, restype="str", type=None, lib=None, state ) staying_alive[i] = args[i].ctypes args[i] = staying_alive[i].data - elif np.issubdtype(args[i].dtype, np.str_) or np.issubdtype( + elif np.issubdtype(args[i].dtype, np.character) or np.issubdtype( args[i].dtype, np.bytes_ ): args[i] = args[i].astype("S") @@ -437,7 +437,7 @@ def idl_call_external(funcname, *args, restype="str", type=None, lib=None, state if original[i] is staying_alive[i]._arr: continue arr = staying_alive[i]._arr - elif np.issubdtype(original[i].dtype, np.str_): + elif np.issubdtype(original[i].dtype, np.character): # For string arrays recover the strings from the IDL_String structure arr = [s.s.decode() for s in staying_alive[i]] else: diff --git a/test/requirements.txt b/test/requirements.txt index 31ef97d..ad7f9fc 100644 --- a/test/requirements.txt +++ b/test/requirements.txt @@ -1,2 +1,2 @@ numpy -pytest \ No newline at end of file +pytest>=8.4.2,<10 \ No newline at end of file