diff --git a/qupkake/xtb-641/v6.4.1.tar b/qupkake/xtb-641/v6.4.1.tar deleted file mode 100644 index f2dbbfb..0000000 Binary files a/qupkake/xtb-641/v6.4.1.tar and /dev/null differ diff --git a/qupkake/xtb-641/xtb-6.4.1/.github/ISSUE_TEMPLATE/bug_report.md b/qupkake/xtb-641/xtb-6.4.1/.github/ISSUE_TEMPLATE/bug_report.md deleted file mode 100644 index 52a7701..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/.github/ISSUE_TEMPLATE/bug_report.md +++ /dev/null @@ -1,27 +0,0 @@ ---- -name: Bug report -about: Create a report to help us improve -title: '' -labels: unconfirmed -assignees: '' - ---- - -**Describe the bug** -A clear and concise description of what the bug is. - -**To Reproduce** -Steps to reproduce the behaviour: - -1. happens with input (include input files) -2. start `xtb` with (all the options here) -3. run `xtb` with your options and the `--verbose` flag -4. output showing the error - -Please provide all input and output file such that we confirm your report. - -**Expected behaviour** -A clear and concise description of what you expected to happen. - -**Additional context** -Add any other context about the problem here. diff --git a/qupkake/xtb-641/xtb-6.4.1/.github/ISSUE_TEMPLATE/feature_request.md b/qupkake/xtb-641/xtb-6.4.1/.github/ISSUE_TEMPLATE/feature_request.md deleted file mode 100644 index b53a550..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/.github/ISSUE_TEMPLATE/feature_request.md +++ /dev/null @@ -1,23 +0,0 @@ ---- -name: Feature request -about: Suggest an idea for this project -title: '' -labels: '' -assignees: '' - ---- - -**Is your feature request related to a problem? Please describe.** -A clear and concise description of what the problem is. - -**Describe the solution you'd like** -A clear and concise description of what you want to happen. - -**Describe alternatives you've considered** -A clear and concise description of any alternative solutions or features you've considered. - -**If possible state how you can assist in providing data or code to to implement the feature** -A short description of what you can provide to make the feature possible. - -**Additional context** -Add any other context about the feature request here. diff --git a/qupkake/xtb-641/xtb-6.4.1/.github/dco.yml b/qupkake/xtb-641/xtb-6.4.1/.github/dco.yml deleted file mode 100644 index 0c4b142..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/.github/dco.yml +++ /dev/null @@ -1,2 +0,0 @@ -require: - members: false diff --git a/qupkake/xtb-641/xtb-6.4.1/.github/workflows/fortran-build.yml b/qupkake/xtb-641/xtb-6.4.1/.github/workflows/fortran-build.yml deleted file mode 100644 index 9ebf5b3..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/.github/workflows/fortran-build.yml +++ /dev/null @@ -1,295 +0,0 @@ -name: CI -on: [push, pull_request] - -env: - BUILD_DIR: _build - -jobs: - gcc-meson-build: - runs-on: ${{ matrix.os }} - strategy: - fail-fast: false - matrix: - os: [macos-latest, ubuntu-latest] - fc: [gfortran-9] - cc: [gcc-9] - include: - - os: ubuntu-latest - fc: gfortran-10 - cc: gcc-10 - - os: ubuntu-latest - fc: gfortran-8 - cc: gcc-8 - - steps: - - name: Checkout code - uses: actions/checkout@v2 - - - name: Setup Python - uses: actions/setup-python@v1 - with: - python-version: 3.x - - - name: Install GCC 8 (Ubuntu) - if: contains(matrix.fc, 'gfortran-8') && contains(matrix.os, 'ubuntu') - run: | - sudo apt-get install gfortran-8 - - - name: Install meson - run: pip3 install meson==0.55.3 ninja cmake - - - name: Configure build - run: >- - meson setup ${{ env.BUILD_DIR }} - --buildtype=debug - --warnlevel=0 - -Db_coverage=true - -Dla_backend=netlib - env: - FC: ${{ matrix.fc }} - CC: ${{ matrix.cc }} - - - name: Build project - run: meson compile -C ${{ env.BUILD_DIR }} - - - name: Run unit tests - run: meson test -C ${{ env.BUILD_DIR }} --print-errorlogs --no-rebuild - env: - OMP_NUM_THREADS: 2,1 - - - name: Upload coverage report - run: bash <(curl -s https://codecov.io/bash) - - gcc-cmake-build: - runs-on: ${{ matrix.os }} - strategy: - fail-fast: false - matrix: - os: [ubuntu-latest] - fc: [gfortran-9] - cc: [gcc-9] - - steps: - - name: Checkout code - uses: actions/checkout@v2 - - - name: Setup Python - uses: actions/setup-python@v1 - with: - python-version: 3.x - - - name: Install CMake - run: pip3 install ninja cmake - - - name: Configure build - run: cmake -B ${{ env.BUILD_DIR }} -G Ninja - env: - FC: ${{ matrix.fc }} - CC: ${{ matrix.cc }} - - - name: Build project - run: cmake --build ${{ env.BUILD_DIR }} - - - name: Run unit tests - run: ctest --parallel --output-on-failure - working-directory: ${{ env.BUILD_DIR }} - env: - OMP_NUM_THREADS: 2,1 - - # Test native MinGW Windows build - mingw-meson-build: - runs-on: windows-latest - strategy: - fail-fast: false - matrix: - include: [ - { msystem: MINGW64, arch: x86_64 }, - # { msystem: MINGW32, arch: i686 } - ] - defaults: - run: - shell: msys2 {0} - steps: - - name: Checkout code - uses: actions/checkout@v2 - - - name: Setup MSYS2 toolchain - uses: msys2/setup-msys2@v2 - with: - msystem: ${{ matrix.msystem }} - update: false - install: >- - git - mingw-w64-${{ matrix.arch }}-gcc-fortran - mingw-w64-${{ matrix.arch }}-openblas - mingw-w64-${{ matrix.arch }}-lapack - mingw-w64-${{ matrix.arch }}-python - mingw-w64-${{ matrix.arch }}-python-pip - mingw-w64-${{ matrix.arch }}-ninja - - - name: Install meson - run: pip install meson==0.56 - - - name: Configure build - run: meson setup ${{ env.BUILD_DIR }} -Dla_backend=netlib --warnlevel=0 - env: - FC: gfortran - CC: gcc - - - name: Build project - run: meson compile -C ${{ env.BUILD_DIR }} - - - name: Run unit tests - run: meson test -C ${{ env.BUILD_DIR }} --print-errorlogs --no-rebuild - env: - OMP_NUM_THREADS: 2,1 - - intel-meson-build: - runs-on: ${{ matrix.os }} - strategy: - fail-fast: false - matrix: - os: [ubuntu-20.04] - fc: [ifort] - cc: [icc] - env: - FC: ${{ matrix.fc }} - CC: ${{ matrix.cc }} - APT_PACKAGES: >- - intel-oneapi-compiler-fortran - intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic - intel-oneapi-mkl - intel-oneapi-mkl-devel - meson - asciidoctor - - steps: - - name: Checkout code - uses: actions/checkout@v2 - - - name: Setup Python - uses: actions/setup-python@v1 - with: - python-version: 3.x - - - name: Add Intel repository - if: contains(matrix.os, 'ubuntu') - run: | - wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB - sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB - rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB - echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list - sudo apt-get update - - - name: Install Intel oneAPI compiler - if: contains(matrix.os, 'ubuntu') - run: | - sudo apt-get install ${APT_PACKAGES} - source /opt/intel/oneapi/setvars.sh - printenv >> $GITHUB_ENV - - - name: Configure meson build - run: meson setup ${{ env.BUILD_DIR }} --prefix=/ -Dfortran_args=-qopenmp - - - name: Build project - run: ninja -C ${{ env.BUILD_DIR }} - - - name: Run unit tests - run: meson test -C ${{ env.BUILD_DIR }} --print-errorlogs --no-rebuild - env: - OMP_NUM_THREADS: 2,1 - - - name: Install package - run: | - meson install -C ${{ env.BUILD_DIR }} --no-rebuild - tar cJvf xtb-bleed.tar.xz xtb-bleed - env: - DESTDIR: ${{ env.PWD }}/xtb-bleed - - - name: Upload binary - if: github.event_name == 'push' - uses: actions/upload-artifact@v2 - with: - name: xtb-bleed.tar.xz - path: xtb-bleed.tar.xz - - # Inspired from https://github.com/endless-sky/endless-sky - continuous-delivery: - if: github.event_name == 'push' - runs-on: ubuntu-latest - needs: - - intel-meson-build - - env: - GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} - RELEASE_TAG: bleed - OUTPUT_INTEL: xtb-bleed.tar.xz - - steps: - - uses: actions/checkout@v2 - - - name: Install github-release - run: | - go get github.com/github-release/github-release - echo "GOPATH=$(go env GOPATH)" >> $GITHUB_ENV - echo "$(go env GOPATH)/bin" >> $GITHUB_PATH - - - name: Set environment variables - run: | - echo "GITHUB_USER=$( echo ${{ github.repository }} | cut -d/ -f1 )" >> $GITHUB_ENV - echo "GITHUB_REPO=$( echo ${{ github.repository }} | cut -d/ -f2 )" >> $GITHUB_ENV - - - name: Move/Create continuous tag - run: | - git tag --force ${{ env.RELEASE_TAG }} ${{ github.sha }} - git push --tags --force - - - name: Get Time - run: echo "TIME=$(date -u '+%Y/%m/%d, %H:%M')" >> $GITHUB_ENV - - - name: Check continuous release status - run: | - if ! github-release info -t ${{ env.RELEASE_TAG }} > /dev/null 2>&1; then - echo "RELEASE_COMMAND=release" >> $GITHUB_ENV - else - echo "RELEASE_COMMAND=edit" >> $GITHUB_ENV - fi - - - name: Setup continuous release - run: >- - github-release ${{ env.RELEASE_COMMAND }} - --tag ${{ env.RELEASE_TAG }} - --name "Bleeding edge version" - --description "$DESCRIPTION" - --pre-release - env: - DESCRIPTION: | - Created on ${{ env.TIME }} UTC by @${{ github.actor }} with commit ${{ github.sha }}. - This is an automated distribution of the latest `xtb` version. This version is only minimally tested and may be unstable or even crash. Use with caution! - https://github.com/${{ github.repository }}/actions/runs/${{ github.run_id }} - - - name: Download Artifacts - uses: actions/download-artifact@v2 - with: - path: ${{ github.workspace }} # This will download all files - - - name: Create SHA256 checksum - run: | - cd ${{ env.OUTPUT_INTEL }} - sha256sum ${{ env.OUTPUT_INTEL }} > sha256.txt - - - name: Add ${{ env.OUTPUT_INTEL }} to release tag - run: >- - github-release upload - --tag ${{ env.RELEASE_TAG }} - --replace - --name ${{ env.OUTPUT_INTEL }} - --file ${{ env.OUTPUT_INTEL }}/${{ env.OUTPUT_INTEL }} - - - name: Add SHA256 checksums to release tag - run: >- - github-release upload - --tag ${{ env.RELEASE_TAG }} - --replace - --name sha256.txt - --file ${{ env.OUTPUT_INTEL }}/sha256.txt diff --git a/qupkake/xtb-641/xtb-6.4.1/.gitignore b/qupkake/xtb-641/xtb-6.4.1/.gitignore deleted file mode 100644 index 6c3e9e5..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/.gitignore +++ /dev/null @@ -1,67 +0,0 @@ -# Prerequisites -*.d - -# Compiled Object files -*.slo -*.lo -*.o -*.obj - -# Precompiled Headers -*.gch -*.pch - -# Compiled Dynamic libraries -*.so -*.dylib -*.dll - -# Fortran module files -*.mod -*.smod - -# Compiled Static libraries -*.lai -*.la -*.a -*.lib - -# Executables -*.exe -*.out -*.app - -# directories -bin -build -modules -CODECHECK - -# files produces by the documentation -man/*.pdf -man/*.xml -man/*.html - -# files produces by the program -xtbrestart -.EDISP -energy -wbo -charges -dftd4_gradient -.tmpxtbmodef -hessian -molden.input -tmpxx -xtb_localmodes -xtb_normalmodes -xtbopt.xyz -xtbopt.sdf -xtbopt.coord -xtbopt.log - -# python build artefacts -__pycache__/ -python/dist -python/build -*.egg-info diff --git a/qupkake/xtb-641/xtb-6.4.1/.gitmodules b/qupkake/xtb-641/xtb-6.4.1/.gitmodules deleted file mode 100644 index 32c5ef0..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/.gitmodules +++ /dev/null @@ -1,3 +0,0 @@ -[submodule "assets/aur/xtb-git"] - path = assets/aur/xtb-git - url = https://aur.archlinux.org/xtb-git.git diff --git a/qupkake/xtb-641/xtb-6.4.1/.param_gfnff.xtb b/qupkake/xtb-641/xtb-6.4.1/.param_gfnff.xtb deleted file mode 100644 index 307cad2..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/.param_gfnff.xtb +++ /dev/null @@ -1,86 +0,0 @@ - 1 1.227054 -0.448428 0.008904 0.585069 0.417997 2.639785 1.071395 1.661808 0.624197 0.100000 1.618678 - 2 1.451412 0.131022 0.004641 0.432382 0.258490 3.575012 1.072699 0.300000 0.600000 0.100000 1.000000 - 3 0.813363 0.571431 0.048324 0.628636 0.113608 0.732142 1.416847 0.018158 0.050000 0.100000 0.064677 - 4 1.062841 0.334622 0.080316 0.743646 0.195935 1.159621 1.156187 0.029224 0.101579 0.000000 0.000000 - 5 1.186499 -0.089208 -0.051990 1.167323 0.231217 1.561585 0.682382 0.572683 0.180347 0.121170 0.965814 - 6 1.311555 -0.025895 0.031779 0.903430 0.385248 1.762895 0.556380 0.771055 0.755851 0.260028 1.324709 - 7 1.528485 -0.027280 0.132184 1.278388 0.379257 2.173015 0.746785 1.053577 0.761551 0.222546 1.079334 - 8 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0.416264 -0.033006 0.770260 0.150000 0.560506 0.163290 0.036663 0.000000 0.076783 0.000000 -57 1.127797 -0.011212 0.058973 0.757372 0.370682 0.682723 0.187645 0.281449 0.078710 0.310896 0.122336 -58 1.127863 -0.011046 0.058595 0.757352 0.368511 0.684824 0.190821 0.280526 0.079266 0.309131 0.131176 -59 1.127928 -0.010879 0.058217 0.757332 0.366339 0.686925 0.193998 0.279603 0.079822 0.307367 0.140015 -60 1.127994 -0.010713 0.057838 0.757313 0.364168 0.689026 0.197174 0.278680 0.080379 0.305602 0.148855 -61 1.128059 -0.010546 0.057460 0.757293 0.361996 0.691127 0.200351 0.277757 0.080935 0.303838 0.157695 -62 1.128125 -0.010380 0.057082 0.757273 0.359825 0.693228 0.203527 0.276834 0.081491 0.302073 0.166534 -63 1.128190 -0.010214 0.056704 0.757253 0.357654 0.695329 0.206703 0.275911 0.082047 0.300309 0.175374 -64 1.128256 -0.010047 0.056326 0.757233 0.355482 0.697430 0.209880 0.274988 0.082603 0.298544 0.184214 -65 1.128322 -0.009881 0.055948 0.757213 0.353311 0.699531 0.213056 0.274065 0.083159 0.296779 0.193053 -66 1.128387 -0.009714 0.055569 0.757194 0.351139 0.701631 0.216233 0.273142 0.083716 0.295015 0.201893 -67 1.128453 -0.009548 0.055191 0.757174 0.348968 0.703732 0.219409 0.272219 0.084272 0.293250 0.210733 -68 1.128518 -0.009382 0.054813 0.757154 0.346797 0.705833 0.222585 0.271296 0.084828 0.291486 0.219572 -69 1.128584 -0.009215 0.054435 0.757134 0.344625 0.707934 0.225762 0.270373 0.085384 0.289721 0.228412 -70 1.128649 -0.009049 0.054057 0.757114 0.342454 0.710035 0.228938 0.269450 0.085940 0.287957 0.237252 -71 1.128715 -0.008883 0.053679 0.757095 0.340282 0.712136 0.232115 0.268528 0.086496 0.286192 0.246091 -72 1.128780 -0.008716 0.053300 0.757075 0.338111 0.714237 0.235291 0.267605 0.087053 0.284427 0.254931 -73 1.129764 -0.006220 0.047628 0.756778 0.305540 0.745751 0.282937 0.253760 0.095395 0.257959 0.387526 -74 1.130747 -0.003724 0.041955 0.756480 0.272969 0.777265 0.330583 0.239916 0.103738 0.231490 0.520121 -75 1.131731 -0.001228 0.036282 0.756183 0.240398 0.808779 0.378229 0.226071 0.112081 0.205022 0.652716 -76 1.132714 0.001267 0.030610 0.755886 0.207828 0.840294 0.425876 0.212227 0.120423 0.178553 0.785311 -77 1.133698 0.003763 0.024937 0.755589 0.175257 0.871808 0.473522 0.198382 0.128766 0.152085 0.917906 -78 1.134681 0.006259 0.019264 0.755291 0.142686 0.903322 0.521168 0.184538 0.137109 0.125616 1.050500 -79 1.135665 0.008755 0.013592 0.754994 0.110115 0.934836 0.568814 0.170693 0.145451 0.099147 1.183095 -80 1.136648 0.011251 0.007919 0.754697 0.077544 0.966350 0.616460 0.156849 0.153794 0.072679 1.315690 -81 1.061832 0.020477 0.006383 0.868029 0.108597 0.467729 0.242521 0.104547 0.323570 0.203077 0.219729 -82 1.053084 -0.056566 -0.089155 1.684375 0.148422 0.486102 0.293680 0.313474 0.233450 0.169346 0.344830 -83 1.207830 0.051943 -0.001293 2.001040 0.183731 0.559176 0.320931 0.220185 0.268137 0.090568 0.331862 -84 1.236314 0.076708 0.019269 2.067331 0.192274 0.557520 0.322666 0.415042 0.307481 0.144762 0.767979 -85 1.310129 0.000273 0.074803 2.228923 0.127706 0.563373 0.333641 1.259822 0.316447 0.231884 0.536799 -86 1.157380 -0.068929 0.016657 1.874218 0.086756 0.484713 0.434163 0.400000 0.400000 0.400000 0.500000 diff --git a/qupkake/xtb-641/xtb-6.4.1/.xtbrc b/qupkake/xtb-641/xtb-6.4.1/.xtbrc deleted file mode 100644 index 44d9b36..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/.xtbrc +++ /dev/null @@ -1,107 +0,0 @@ -$cmd bin/xtb --define --copy --input .xtbrc test/coord -$date 2019/02/21 at 18:42:07.355 -$gfn - method=2 - scc=true - periodic=false -$scc - maxiterations=250 - temp=300.0000000000000 - broydamp=.4000000000000000 -$opt - optlevel=normal - microcycle=20 - maxcycle=0 - maxdispl=2.000000000000000 - hlow=.2000000000000000E-01 - s6=70.00000000000000 - kstretch=.4000000000000000 - kbend =.1300000000000000 - ktorsion=.7500000000000000E-02 - ts=0 - tsroot=0 - exact rf=false -$thermo - temp=298.1500000000000 - sthr=50.00000000000000 -$md - temp=298.1500000000000 - time=50.00000000000000 - dump=100.00000000000000 - velo=0 - nvt=1 - skip=500 - step=5.000000000000000 - hmass=2 - shake=2 - sccacc=1.000000000000000 -$reactor - kpush=0.1 - density=1 - alp=0.5 - max=200 -$siman - dump=1000.000000000000 - n=3 - ewin=20.00000000000000 - temp=1000.000000000000 - enan=0 - check=0 -$hess - sccacc=.3000000000000000 - step=.5000000000000000E-02 -$modef - n=31 - step=1.000000000000000 - updat=.2000000000000000 - local=0 - vthr=.000000000000000 - prj=0 - mode=7 -$cube - step=.5000000000000000 - pthr=.1000000000000000E-01 -$symmetry - desy=.1000000000000000 - maxat=500 -$embedding - at=7 - es=true -$write - geosum=false - esp=false - mos=false - gbw=false - tm mos=false - tm basis=false - lmo=false - density=false - spin population=true - spin density=false - fod=false - wiberg=true - dipole=true - charges=true - mulliken=true - orbital energies=true - geosum=false - distances=true - angles=false - torsions=false - modef=true -$path - nrun=1 - npoint=25 - anopt=10 - kpush=0.003 - kpull=-0.015 - ppull=0.05 - alp=1.2 -$wall - potential=logfermi - alpha=30 - beta=6.000000000000000 - temp=300.0000000000000 - autoscale=1.000000000000000 - axisshift=3.500000000000000 -$end diff --git a/qupkake/xtb-641/xtb-6.4.1/.zenodo.json b/qupkake/xtb-641/xtb-6.4.1/.zenodo.json deleted file mode 100644 index 922c464..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/.zenodo.json +++ /dev/null @@ -1,39 +0,0 @@ -{ - "license": "LGPL-3.0-or-later", - "version": "v6.2.3", - "references": [ - "S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118", - "C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176", - "P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. DOI: 10.26434/chemrxiv.8326202.v1", - "E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215", - "E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. DOI: 10.1063/1.5090222", - "S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. DOI: 10.1063/1.4959605", - "V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. DOI: 10.1039/c7sc00601b", - "S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862. DOI: 10.1021/acs.jctc.9b00143" - ], - "upload_type": "software", - "keywords": [ - "quantum-chemistry", - "tight-binding", - "computational-chemistry", - "atomistic-simulations" - ], - "creators": [ - { - "orcid": "0000-0002-5844-4371", - "affiliation": "Mulliken Center for Theoretical Chemistry, Universit\u00e4t Bonn, Beringstr. 4, 53115 Bonn, Germany", - "name": "Stefan Grimme" - }, - { - "orcid": "0000-0003-3242-496X", - "affiliation": "Department of Chemistry, Stanford University, Stanford, California 94305, United States", - "name": "Christoph Bannwarth" - }, - { - "orcid": "0000-0001-7809-771X", - "affiliation": "Mulliken Center for Theoretical Chemistry, Universit\u00e4t Bonn, Beringstr. 4, 53115 Bonn, Germany", - "name": "Sebastian Ehlert" - } - ], - "access_right": "open" -} diff --git a/qupkake/xtb-641/xtb-6.4.1/CMakeLists.txt b/qupkake/xtb-641/xtb-6.4.1/CMakeLists.txt deleted file mode 100644 index 25ec178..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/CMakeLists.txt +++ /dev/null @@ -1,148 +0,0 @@ -cmake_minimum_required(VERSION 3.9) - -# Setup the XTB Project -project(xtb - VERSION 6.4.1 - LANGUAGES C Fortran -) -enable_testing() - -# Follow GNU conventions for installing directories -include(GNUInstallDirs) - -# Include CMake specific configurations -set(xtb-dir "${CMAKE_CURRENT_SOURCE_DIR}") -add_subdirectory("cmake") - -# Sources: initialize program sources (prog) and library sources (srcs) empty -set(prog) -set(srcs) - -add_subdirectory("src") -add_subdirectory("symmetry") - -# Find dependencies -if (NOT DISABLE_OMP) - find_package(OpenMP REQUIRED) -endif() -find_package(LAPACK REQUIRED) -find_package(BLAS REQUIRED) - -# Object library -set(xtb-mod "${CMAKE_CURRENT_BINARY_DIR}/xtb-mod") -add_library(xtb-object OBJECT ${srcs}) -set_target_properties(xtb-object PROPERTIES - Fortran_MODULE_DIRECTORY ${xtb-mod} - POSITION_INDEPENDENT_CODE ON -) -target_include_directories(xtb-object - PUBLIC - ${xtb-config-dir} - ${CMAKE_CURRENT_BINARY_DIR} - $ - $/${CMAKE_INSTALL_INCLUDEDIR}> -) - -# Static Library -add_library(lib-xtb-static STATIC $ ) -target_link_libraries(lib-xtb-static - PUBLIC - ${BLAS_LIBRARIES} - ${LAPACK_LIBRARIES} - $<$:OpenMP::OpenMP_Fortran> -) -set_target_properties(lib-xtb-static PROPERTIES - Fortran_MODULE_DIRECTORY ${xtb-mod} - ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR} - POSITION_INDEPENDENT_CODE ON - OUTPUT_NAME "${PROJECT_NAME}" -) -target_include_directories(lib-xtb-static - PUBLIC - $ - $/${CMAKE_INSTALL_INCLUDEDIR}> -) - -# Shared Library -add_library(lib-xtb-shared SHARED $ ) -target_link_libraries(lib-xtb-shared - PUBLIC - ${BLAS_LIBRARIES} - ${LAPACK_LIBRARIES} - $<$:OpenMP::OpenMP_Fortran> -) -set_target_properties(lib-xtb-shared PROPERTIES - Fortran_MODULE_DIRECTORY ${xtb-mod} - LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR} - OUTPUT_NAME "${PROJECT_NAME}" - VERSION "${PROJECT_VERSION}" - SOVERSION "${XTB_VERSION_MAJOR}" -) -target_include_directories(lib-xtb-shared - PUBLIC - $ - $/${CMAKE_INSTALL_INCLUDEDIR}> -) - -# Executables -add_executable(xtb-exe ${prog}) -target_link_libraries(xtb-exe - PRIVATE - lib-xtb-static -) -set_target_properties(xtb-exe PROPERTIES - Fortran_MODULE_DIRECTORY ${xtb-mod} - RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR} - OUTPUT_NAME "${PROJECT_NAME}" -) -target_include_directories(xtb-exe PRIVATE "${xtb-dir}/include") - -# Install -install(FILES "${xtb-dir}/include/xtb.h" - DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}" -) -install(FILES - "${xtb-dir}/param_gfn0-xtb.txt" - "${xtb-dir}/param_gfn1-xtb.txt" - "${xtb-dir}/param_gfn2-xtb.txt" - "${xtb-dir}/param_ipea-xtb.txt" - "${xtb-dir}/.param_gfnff.xtb" - DESTINATION "${CMAKE_INSTALL_DATADIR}/${PROJECT_NAME}" -) -install(TARGETS lib-xtb-static lib-xtb-shared xtb-exe - EXPORT xtbTargets - LIBRARY DESTINATION "${CMAKE_INSTALL_LIBDIR}" - ARCHIVE DESTINATION "${CMAKE_INSTALL_LIBDIR}" - RUNTIME DESTINATION "${CMAKE_INSTALL_BINDIR}" - INCLUDES DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}" -) -# CMake package files -include(CMakePackageConfigHelpers) -# -- Config version file -write_basic_package_version_file( - "${CMAKE_CURRENT_BINARY_DIR}/xtbConfigVersion.cmake" - VERSION ${PROJECT_VERSION} - COMPATIBILITY AnyNewerVersion -) -# -- Config file -configure_package_config_file( - "${CMAKE_CURRENT_SOURCE_DIR}/cmake/config.cmake.in" - "${CMAKE_CURRENT_BINARY_DIR}/xtbConfig.cmake" - INSTALL_DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/${PROJECT_NAME}" -) -# -- Install config and configVersion -install( - FILES - "${CMAKE_CURRENT_BINARY_DIR}/xtbConfig.cmake" - "${CMAKE_CURRENT_BINARY_DIR}/xtbConfigVersion.cmake" - DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/${PROJECT_NAME}" -) -# -- Targets file -# -- This makes the project importable from the build directory -export(EXPORT xtbTargets FILE "${CMAKE_CURRENT_BINARY_DIR}/xtbTargets.cmake") -# -- This makes the project importable from the install directory -install(EXPORT xtbTargets FILE "xtbTargets.cmake" - DESTINATION "${CMAKE_INSTALL_LIBDIR}/cmake/${PROJECT_NAME}" -) - -add_subdirectory("TESTSUITE") diff --git a/qupkake/xtb-641/xtb-6.4.1/CONTRIBUTING.md b/qupkake/xtb-641/xtb-6.4.1/CONTRIBUTING.md deleted file mode 100644 index 27c8f5e..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/CONTRIBUTING.md +++ /dev/null @@ -1,123 +0,0 @@ -# Contributing to xTB - -First off, thank you for considering contributing to `xtb`. -Please take a moment to review this guidelines to make the contribution process -simple and effective for all involved. - -Respecting these guidelines helps communicate that you respect the time of -the developers who manage and develop this open source project. -In return, they should return this respect by addressing your problem, -evaluating changes, and helping you handle your pull requests. - -## Reporting a Bug - -A bug is a *demonstratable problem* caused by the code in this repository. -Good bug reports are extremely valuable for us - thank you! - -Before opening a bug report: - -1. Check if the issue has already been reported. -2. Check if it still is an issue or has already been fixed? - Try to reproduce it with the latest version from the `master` branch. -3. Isolate the problem and create a reduced test case. - -A good bug report should not leave others needing to chase you up for more -information. So please try to be as detailed as possible in your report, -answer at least these questions: - -1. Which version of `xtb` are you using? The current version is always - a subject to change, so be more specific. -2. What is your environment (your laptop, the cluster of the university)? -3. What steps will reproduce the issue? - We have to reproduce the issue, so we need all the input files. -4. What would be the expected outcome? -5. What did you see instead? - -All these details will help people to fix any potential bugs. - -## Suggesting a New Feature - -Feature requests are welcome. But take a moment to find out if your idea fits -the scope and goals of the project. It is up to you to provide a strong -argument to convince the project's developers of the benefits of this feature. -Please provide as much detail and context as possible. - -## Implementing a New Feature - -Contributions are welcome via Github pull requests. - -- Each pull request should implement *one* feature or fix *one* bug. - If you want to add or fix more than one thing, submit more than one - pull request. -- Do not commit changes to files that are irrelevant to your feature or - bugfix (*e.g.* `.gitignore`). -- Be willing to accept criticism and work on improving your code. -- Do not add third-party dependencies, the `xtb` binary should be usable as - standalone. -- Make sure the code compiles and the tests run successful on more than - your local machine (*e.g.* on cluster of your university). - -Please sign-off your commits - -### For New Contributors - -If you never created a pull request before, welcome :tada:. -You can learn how from [this great tutorial](https://app.egghead.io/courses/how-to-contribute-to-an-open-source-project-on-github) - -Don't know where to start? -You can start by looking through these [help-wanted issues](https://github.com/grimme-lab/xtb/issues?q=label%3A%22help+wanted%22+is%3Aissue+is%3Aopen). - -## Sign Your Work - -The sign-off is a simple line at the end of the explanation for a commit. All -commits needs to be signed. Your signature certifies that you wrote the patch or -otherwise have the right to contribute the material. The rules are pretty simple, -if you can certify the below (from [developercertificate.org](https://developercertificate.org/)): - -``` -Developer Certificate of Origin -Version 1.1 - -Copyright (C) 2004, 2006 The Linux Foundation and its contributors. -1 Letterman Drive -Suite D4700 -San Francisco, CA, 94129 - -Everyone is permitted to copy and distribute verbatim copies of this -license document, but changing it is not allowed. - -Developer's Certificate of Origin 1.1 - -By making a contribution to this project, I certify that: - -(a) The contribution was created in whole or in part by me and I - have the right to submit it under the open source license - indicated in the file; or - -(b) The contribution is based upon previous work that, to the best - of my knowledge, is covered under an appropriate open source - license and I have the right under that license to submit that - work with modifications, whether created in whole or in part - by me, under the same open source license (unless I am - permitted to submit under a different license), as indicated - in the file; or - -(c) The contribution was provided directly to me by some other - person who certified (a), (b) or (c) and I have not modified - it. - -(d) I understand and agree that this project and the contribution - are public and that a record of the contribution (including all - personal information I submit with it, including my sign-off) is - maintained indefinitely and may be redistributed consistent with - this project or the open source license(s) involved. -``` - -Then you just add a line to every git commit message: - - Signed-off-by: Joe Smith - -Use your real name (sorry, no pseudonyms or anonymous contributions.) - -If you set your `user.name` and `user.email` git configs, you can sign your -commit automatically with `git commit -s`. diff --git a/qupkake/xtb-641/xtb-6.4.1/COPYING b/qupkake/xtb-641/xtb-6.4.1/COPYING deleted file mode 100644 index f288702..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/COPYING +++ /dev/null @@ -1,674 +0,0 @@ - GNU GENERAL PUBLIC LICENSE - Version 3, 29 June 2007 - - Copyright (C) 2007 Free Software Foundation, Inc. - Everyone is permitted to copy and distribute verbatim copies - of this license document, but changing it is not allowed. - - Preamble - - The GNU General Public License is a free, copyleft license for -software and other kinds of works. - - The licenses for most software and other practical works are designed -to take away your freedom to share and change the works. By contrast, -the GNU General Public License is intended to guarantee your freedom to -share and change all versions of a program--to make sure it remains free -software for all its users. We, the Free Software Foundation, use the -GNU General Public License for most of our software; it applies also to -any other work released this way by its authors. You can apply it to -your programs, too. - - When we speak of free software, we are referring to freedom, not -price. Our General Public Licenses are designed to make sure that you -have the freedom to distribute copies of free software (and charge for -them if you wish), that you receive source code or can get it if you -want it, that you can change the software or use pieces of it in new -free programs, and that you know you can do these things. - - To protect your rights, we need to prevent others from denying you -these rights or asking you to surrender the rights. Therefore, you have -certain responsibilities if you distribute copies of the software, or if -you modify it: responsibilities to respect the freedom of others. - - For example, if you distribute copies of such a program, whether -gratis or for a fee, you must pass on to the recipients the same -freedoms that you received. You must make sure that they, too, receive -or can get the source code. And you must show them these terms so they -know their rights. - - Developers that use the GNU GPL protect your rights with two steps: -(1) assert copyright on the software, and (2) offer you this License -giving you legal permission to copy, distribute and/or modify it. - - For the developers' and authors' protection, the GPL clearly explains -that there is no warranty for this free software. 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If the Library as you -received it does not specify a version number of the GNU Lesser -General Public License, you may choose any version of the GNU Lesser -General Public License ever published by the Free Software Foundation. - - If the Library as you received it specifies that a proxy can decide -whether future versions of the GNU Lesser General Public License shall -apply, that proxy's public statement of acceptance of any version is -permanent authorization for you to choose that version for the -Library. diff --git a/qupkake/xtb-641/xtb-6.4.1/README.md b/qupkake/xtb-641/xtb-6.4.1/README.md deleted file mode 100644 index 9b834b4..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/README.md +++ /dev/null @@ -1,219 +0,0 @@ -# Semiempirical Extended Tight-Binding Program Package - -[![License](https://img.shields.io/github/license/grimme-lab/xtb)](https://github.com/grimme-lab/xtb/blob/master/COPYING) -[![Latest Version](https://img.shields.io/github/v/release/grimme-lab/xtb)](https://github.com/grimme-lab/xtb/releases/latest) -[![DOI](https://img.shields.io/badge/DOI-10.1002%2Fwcms.1493-blue)](https://doi.org/10.1002/wcms.1493) -[![Github Downloads All Releases](https://img.shields.io/github/downloads/grimme-lab/xtb/total)](https://github.com/grimme-lab/xtb/releases) - -This is the offical repository of the `xtb` program package developed by the Grimme group in Bonn. - -
-Extended Tight Binding -
- - -## Installation - -[![Build Status](https://img.shields.io/github/workflow/status/grimme-lab/xtb/CI)](https://github.com/grimme-lab/xtb/actions) - -Statically linked binaries (Intel Compiler 18.0.2) can be found at the [latest release page](https://github.com/grimme-lab/xtb/releases/latest). -There is also a version of the shared library, which requires the Math Kernel Library and additional Intel specific libraries to be installed. -Bleeding edge releases of the latest source from this repository are available on the [continuous release tag](https://github.com/grimme-lab/xtb/releases/tag/bleed). - -`xtb` is routinely compiled with Intel Parallel Studio 18 and newer on our clusters in Bonn. -It is also possible to compile `xtb` with GCC (version 7.5 or newer), but we recommend to use binaries compiled with Intel. -Successful builds on OSX with GCC via homebrew have been performed as well. -The NVHPC compilers (version 20.9, 20.11) can be used to compile for CPU and GPU. -To compile on Windows we recommend the MinGW toolchain (installable with [MSYS2](https://msys2.org)) or, if a POSIX environment is preferred, [Cygwin](https://cygwin.com). -It has been reported that `xtb` can be compiled using Intel Fortran on Windows as well, but official support is not yet established. - -This projects supports two build systems, meson and CMake. -A short guide on the usage of each is given here, follow the linked instructions for a more detailed information ([meson guide](./meson/README.adoc), [CMake guide](./cmake/README.adoc)). - - -### Meson - -Using [meson](https://mesonbuild.com/) as build system requires you to install a fairly new version like 0.51 or newer. -To use the default backend of meson you have to install [ninja](https://ninja-build.org/) version 1.7 or newer. - -```bash -export FC=ifort CC=icc -meson setup build --buildtype release --optimization 2 -ninja -C build test -``` - -Make sure the testsuite is running without errors. - -To install the `xtb` binaries to `/usr/local` use (might require `sudo`) - -```bash -ninja -C build install -``` - -For more information on the build with meson see the instructions [here](./meson/README.adoc). - - -### CMake - -The CMake build system requires both make and CMake to be installed, the latter has to be version 3.9 or newer. - -Building `xtb` with CMake works with the following chain of commands: - -```bash -cmake -B build -DCMAKE_BUILD_TYPE=Release -make -C build -make -C build test -``` - -To install the `xtb` binaries to `/usr/local` use (might require `sudo`) - -```bash -make -C build install -``` - -For more detailed information on the build with CMake see the instructions [here](./cmake/README.adoc). - - -### Conda - -[![Conda Version](https://img.shields.io/conda/vn/conda-forge/xtb.svg)](https://anaconda.org/conda-forge/xtb) - -Installing `xtb` from the `conda-forge` channel can be achieved by adding `conda-forge` to your channels with: - -``` -conda config --add channels conda-forge -``` - -Once the `conda-forge` channel has been enabled, `xtb` can be installed with: - -``` -conda install xtb -``` - -It is possible to list all of the versions of `xtb` available on your platform with: - -``` -conda search xtb --channel conda-forge -``` - - -## Documentation - -[![Documentation Status](https://readthedocs.org/projects/xtb-docs/badge/?version=latest)](https://xtb-docs.readthedocs.io/en/latest/?badge=latest) - -The `xtb` documentation is hosted at [read-the-docs](https://xtb-docs.readthedocs.io/en/latest/contents.html). - - -## Contributing - -Please read our [contributing guidelines](CONTRIBUTING.md) -before contributing to this project. - - -### Contributors - -We are developing this program to make our research possible. -Many of the features that `xtb` has today have been added because there -was a dire need for them and we had many contributors who made these -features reality: - -- P. Atkinson ([@patrickatkinson](https://github.com/patrickatkinson)) -- C. Bannwarth ([@cbannwarth](https://github.com/cbannwarth)) -- F. Bohle ([@fabothch](https://github.com/fabothch)) -- [G. Brandenburg](http://www.gerit-brandenburg.de/) ([@gbrandenburg](https://github.com/gbrandenburg)) -- [E. Caldeweyher](https://eikecaldeweyher.de/) ([@f3rmion](https://github.com/f3rmion)) -- M. Checinski -- S. Dohm ([@thch-dohm](https://github.com/thch-dohm)) -- S. Ehlert ([@awvwgk](https://github.com/awvwgk)) -- S. Ehrlich -- I. Gerasimov ([@FulgurIgor](https://github.com/fulgurigor)) -- [S. Grimme](https://www.chemie.uni-bonn.de/pctc/mulliken-center/grimme/) ([@stefangrimme](https://github.com/stefangrimme)) -- J. Koopman ([@JayTheDog](https://github.com/jaythedog)) -- C. Lavinge ([@clavigne](https://github.com/clavigne)) -- S. Lehtola ([@susilehtola](https://github.com/susilehtola)) -- F. März -- M. Müller ([@marcelmbn](https://github.com/marcelmbn)) -- F. Musil ([@felixmusil](https://github.com/felixmusil)) -- H. Neugebauer ([@haneug](https://github.com/haneug)) -- J. Pisarek -- C. Plett ([@cplett](https://github.com/cplett)) -- P. Pracht ([@pprcht](https://github.com/pprcht)) -- J. Seibert ([@liljay42](https://github.com/liljay42)) -- P. Shushkov -- S. Spicher ([@sespic](https://github.com/sespic)) -- M. Stahn ([@MtoLStoN](https://github.com/mtolston)) -- M. Steiner ([@steinmig](https://github.com/steinmig)) -- T. Strunk ([@timostrunk](https://github.com/timostrunk)) -- J. Stückrath ([@jbstueckrath](https://github.com/jbstueckrath)) -- T. Rose ([@Thomas3R](https://github.com/thomas3r)) -- J. Unsleber ([@nabbelbabbel](https://github.com/nabbelbabbel)) - -Contributors are listed in alphabetical order. -Some contributions predate the GitHub release of this project and are not visible in the repository commit history. -For the contributor data from the commit history since then look [here](https://github.com/grimme-lab/xtb/graphs/contributors). - - -## Citations - -General Reference to `xtb` and the implemented GFN methods: -- C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, S. Spicher, S. Grimme - *WIREs Comput. Mol. Sci.*, **2020**, 11, e01493. - DOI: [10.1002/wcms.1493](https://doi.org/10.1002/wcms.1493) - -for GFN-xTB: -- S. Grimme, C. Bannwarth, P. Shushkov, *J. Chem. Theory Comput.*, **2017**, 13, 1989-2009. - DOI: [10.1021/acs.jctc.7b00118](https://dx.doi.org/10.1021/acs.jctc.7b00118) -- C. Bannwarth, S. Ehlert and S. Grimme., *J. Chem. Theory Comput.*, **2019**, 15, 1652-1671. - DOI: [10.1021/acs.jctc.8b01176](https://dx.doi.org/10.1021/acs.jctc.8b01176) -- P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, *ChemRxiv*, **2019**, preprint. - DOI: [10.26434/chemrxiv.8326202.v1](https://dx.doi.org/10.26434/chemrxiv.8326202.v1) - -for GFN-FF: -- S. Spicher and S. Grimme, *Angew. Chem. Int. Ed.*, **2020**, 59, 15665–15673 - DOI: [10.1002/anie.202004239](https://doi.org/10.1002/anie.202004239) - -for DFT-D4: -- E. Caldeweyher, C. Bannwarth and S. Grimme, *J. Chem. Phys.*, **2017**, 147, 034112. - DOI: [10.1063/1.4993215](https://dx.doi.org/10.1063/1.4993215) -- E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth and S. Grimme, *J. Chem. Phys.*, - **2019**, 150, 154122. DOI: [10.1063/1.5090222](https://dx.doi.org/10.1063/1.5090222) -- E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, *Phys. Chem. Chem. Phys.*, **2020**, 22, 8499-8512. - DOI: [10.1039/D0CP00502A](https://dx.doi.org/10.1039/D0CP00502A) - -for sTDA-xTB: -- S. Grimme and C. Bannwarth, *J. Chem. Phys.*, **2016**, 145, 054103. - DOI: [10.1063/1.4959605](https://dx.doi.org/10.1063/1.4959605) - -in the mass-spec context: -- V. Asgeirsson, C. Bauer and S. Grimme, *Chem. Sci.*, **2017**, 8, 4879. - DOI: [10.1039/c7sc00601b](https://dx.doi.org/10.1039/c7sc00601b) -- J. Koopman and S. Grimme, *ACS Omega*, **2019**, 4, 12, 15120-15133. - DOI: [10.1021/acsomega.9b02011](https://dx.doi.org/10.1021/acsomega.9b02011) - -for metadynamics refer to: -- S. Grimme, *J. Chem. Theory Comput.*, **2019**, 155, 2847-2862. - DOI: [10.1021/acs.jctc.9b00143](https://dx.doi.org/10.1021/acs.jctc.9b00143) - -for SPH calculations refer to: -- S. Spicher and S. Grimme, *J. Chem. Theory Comput.*, **2021**, 17, 1701–1714. - DOI: [10.1021/acs.jctc.0c01306](https://doi.org/10.1021/acs.jctc.0c01306) - -All references are available in [bibtex format](./assets/references.bib). - - -## License - -`xtb` is free software: you can redistribute it and/or modify it under -the terms of the GNU Lesser General Public License as published by -the Free Software Foundation, either version 3 of the License, or -(at your option) any later version. - -`xtb` is distributed in the hope that it will be useful, -but without any warranty; without even the implied warranty of -merchantability or fitness for a particular purpose. See the -GNU Lesser General Public License for more details. - -Unless you explicitly state otherwise, any contribution intentionally -submitted for inclusion in `xtb` by you, as defined in the -GNU Lesser General Public license, shall be licensed as above, without any -additional terms or conditions. diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/CMakeLists.txt b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/CMakeLists.txt deleted file mode 100644 index adc49d0..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/CMakeLists.txt +++ /dev/null @@ -1,204 +0,0 @@ -# This file is part of xtb. -# -# Copyright (C) 2019-2021 Sebastian Ehlert -# -# xtb is free software: you can redistribute it and/or modify it under -# the terms of the GNU Lesser General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# xtb is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU Lesser General Public License for more details. -# -# You should have received a copy of the GNU Lesser General Public License -# along with xtb. If not, see . - -set(dir "${CMAKE_CURRENT_SOURCE_DIR}") - -set(tests - "${dir}/tests_peeq.f90" - "${dir}/assertion.f90" - "${dir}/molstock.f90" - "${dir}/tbdef_molecule.f90" - "${dir}/latticepoint.f90" - "${dir}/tbdef_wsc.f90" - "${dir}/geometry_reader.f90" - "${dir}/coordinationnumber.f90" - "${dir}/coulomb.f90" - "${dir}/eeq.f90" - "${dir}/eeq_model.f90" - "${dir}/pbc_tools.f90" - "${dir}/dftd3.f90" - "${dir}/dftd4.f90" - "${dir}/gfn2.f90" - "${dir}/gfn1.f90" - "${dir}/gfn0.f90" - "${dir}/gfnff.f90" - "${dir}/hessian.f90" - "${dir}/peeq.f90" - "${dir}/repulsion.f90" - "${dir}/symmetry.f90" - "${dir}/thermo.f90" - "${dir}/tbdef_atomlist.f90" -) - -# Build Tests -add_executable(xtb_tests_static ${tests}) -target_link_libraries(xtb_tests_static - PUBLIC - lib-xtb-static -) -set_target_properties(xtb_tests_static PROPERTIES - Fortran_MODULE_DIRECTORY ${xtb-mod} - RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR} -) - -add_executable(xtb_tests_capi "${xtb-dir}/TESTSUITE/c_api_example.c") -target_link_libraries(xtb_tests_capi - PUBLIC - lib-xtb-shared -) -set_target_properties(xtb_tests_capi PROPERTIES - Fortran_MODULE_DIRECTORY ${xtb-mod} - RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR} -) - -set(XTB-EXE ${CMAKE_BINARY_DIR}/xtb) -set(XTB-TESTER ${CMAKE_BINARY_DIR}/xtb_tests_static) -set(XTB-CTESTER ${CMAKE_BINARY_DIR}/xtb_tests_capi) - -add_test("EXE_Argparser_print_version" ${XTB-EXE} --version) -add_test("EXE_Argparser_print_help" ${XTB-EXE} --help) -add_test("EXE_Argparser_print_license" ${XTB-EXE} --license) -add_test("EXE_Info" ${XTB-EXE} info - "${xtb-dir}/assets/inputs/coord/caffeine.coord" - "${xtb-dir}/assets/inputs/coord/quartz.3d.coord" - "${xtb-dir}/assets/inputs/vasp/ammonia.vasp" - "${xtb-dir}/assets/inputs/xyz/taxol.xyz" -) -add_test("EXE_Singlepoint" ${XTB-EXE} --coffee --strict --norestart --namespace test1) -add_test("EXE_IP/EA" ${XTB-EXE} --coffee --gfn 2 --vipea --strict --norestart --namespace test2) -add_test("EXE_GFN0-xTB" ${XTB-EXE} --coffee --gfn 0 --strict --norestart --namespace test3) -add_test("EXE_GFN1-xTB" ${XTB-EXE} --coffee --gfn 1 --strict --norestart --namespace test4) -add_test("EXE_GFN2-xTB/GBSA" ${XTB-EXE} --coffee --gfn 2 --strict --gbsa h2o --norestart --namespace test5) -add_test("EXE_GFN2-FF" ${XTB-EXE} --coffee --gfnff --strict --norestart --namespace test6) - -add_test("Molecule_axis" ${XTB-TESTER} xtb_type_molecule axis) -add_test("Molecule_MIC" ${XTB-TESTER} xtb_type_molecule mic) -add_test("LatticePoint" ${XTB-TESTER} latticepoint pbc3d) -add_test("coord_3D" ${XTB-TESTER} geometry_reader coord_3d_a) -add_test("coord_3D" ${XTB-TESTER} geometry_reader coord_3d_b) -add_test("coord_0D" ${XTB-TESTER} geometry_reader coord_0d) -add_test("Xmol__0D" ${XTB-TESTER} geometry_reader xmol_0d) -add_test("POSCAR" ${XTB-TESTER} geometry_reader poscar_3d) -add_test("molfile" ${XTB-TESTER} geometry_reader molfile) -add_test("SDF" ${XTB-TESTER} geometry_reader sdfile) -add_test("PDB" ${XTB-TESTER} geometry_reader pdb) -add_test("genFormat" ${XTB-TESTER} geometry_reader gen) -add_test("PBC_tools_convert" ${XTB-TESTER} pbc_tools convert) -add_test("PBC_tools_cutoff" ${XTB-TESTER} pbc_tools cutoff) -add_test("Symmetry_Water" ${XTB-TESTER} symmetry water) -add_test("Symmetry_Li8" ${XTB-TESTER} symmetry li8) -add_test("Symmetry_PCl3" ${XTB-TESTER} symmetry pcl3) -add_test("Symmetry_large" ${XTB-TESTER} symmetry c20) -add_test("Thermo_axis" ${XTB-TESTER} thermo axis) -add_test("Thermo_calculation" ${XTB-TESTER} thermo calc) -add_test("Thermo_print" ${XTB-TESTER} thermo print) -add_test("Repulsion_0d" ${XTB-TESTER} repulsion cluster) -add_test("Repulsion_3d" ${XTB-TESTER} repulsion pbc3d) -add_test("Coulomb_point_0d" ${XTB-TESTER} coulomb point_0d) -add_test("Coulomb_point_3d" ${XTB-TESTER} coulomb point_3d) -add_test("Coulomb_gfn1_0d" ${XTB-TESTER} coulomb gfn1_0d) -add_test("Coulomb_gfn1_3d" ${XTB-TESTER} coulomb gfn1_3d) -add_test("Coulomb_gfn2_0d" ${XTB-TESTER} coulomb gfn2_0d) -add_test("Coulomb_gfn2_3d" ${XTB-TESTER} coulomb gfn2_3d) -add_test("Coulomb_gauss_0d" ${XTB-TESTER} coulomb gaussian_0d) -add_test("Coulomb_gauss_3d" ${XTB-TESTER} coulomb gaussian_3d) -add_test("EEQ_model_water" ${XTB-TESTER} eeq_model water) -add_test("EEQ_model_3D_Ewald" ${XTB-TESTER} eeq_model ewald) -add_test("EEQ_model_GBSA" ${XTB-TESTER} eeq_model gbsa) -add_test("EEQ_model_GBSA_salt" ${XTB-TESTER} eeq_model salt) -add_test("CN_latticepoints" ${XTB-TESTER} ncoord pbc3dlatp) -add_test("CN_neighbourlist" ${XTB-TESTER} ncoord pbc3dneighs) -add_test("DFTD3_latticepoints" ${XTB-TESTER} dftd3 pbc3dlatp) -add_test("DFTD3_neighbourlist" ${XTB-TESTER} dftd3 pbc3dneighs) -add_test("DFTD3_threebody_lp" ${XTB-TESTER} dftd3 pbc3datmlatp) -add_test("DFTD3_threebody_nl" ${XTB-TESTER} dftd3 pbc3datmneighs) -add_test("DFTD4_latticepoints" ${XTB-TESTER} dftd4 pbc3dlatp) -add_test("DFTD4_neighbourlist" ${XTB-TESTER} dftd4 pbc3dneighs) -add_test("DFTD4_threebody_lp" ${XTB-TESTER} dftd4 pbc3datmlatp) -add_test("DFTD4_threebody_nl" ${XTB-TESTER} dftd4 pbc3datmneighs) -add_test("GFN2-xTB_Basic" ${XTB-TESTER} gfn2 basic) -add_test("GFN2-xTB_Solvation" ${XTB-TESTER} gfn2 solvation) -add_test("GFN2-xTB_SCC" ${XTB-TESTER} gfn2 scc) -add_test("GFN2-xTB_API" ${XTB-TESTER} gfn2 api) -add_test("GFN2-xTB_API_GBSA" ${XTB-TESTER} gfn2 gbsa) -add_test("GFN2-xTB_API_GBSA_salt" ${XTB-TESTER} gfn2 salt) -add_test("GFN2-xTB_d_Metal" ${XTB-TESTER} gfn2 d-metal) -add_test("GFN2-xTB_freq" ${XTB-TESTER} hessian gfn2) -add_test("GFN2-xTB_COSMO" ${XTB-TESTER} gfn2 cosmo) -#add_test("GFN2-xTB_API_PCEM" ${XTB-TESTER} gfn2 pcem) -add_test("GFN1-xTB_Basic" ${XTB-TESTER} gfn1 basic) -add_test("GFN1-xTB_Solvation" ${XTB-TESTER} gfn1 solvation) -add_test("GFN1-xTB_SCC" ${XTB-TESTER} gfn1 scc) -add_test("GFN1-xTB_API" ${XTB-TESTER} gfn1 api) -add_test("GFN1-xTB_API_XB" ${XTB-TESTER} gfn1 xb) -add_test("GFN1-xTB_API_PBC" ${XTB-TESTER} gfn1 pbc3d) -add_test("GFN1-xTB_API_GBSA" ${XTB-TESTER} gfn1 gbsa) -add_test("GFN1-xTB_API_PCEM" ${XTB-TESTER} gfn1 pcem) -add_test("GFN1-xTB_freq" ${XTB-TESTER} hessian gfn1) -add_test("GFN1-xTB_IPEA" ${XTB-TESTER} gfn1 ipea) -add_test("GFN0-xTB_Basic" ${XTB-TESTER} gfn0 basic) -add_test("GFN0-xTB_Solvation" ${XTB-TESTER} gfn0 solvation) -add_test("GFN0-xTB_SP" ${XTB-TESTER} gfn0 sp) -add_test("GFN0-xTB_API" ${XTB-TESTER} gfn0 api) -add_test("GFN0-xTB_SRB" ${XTB-TESTER} gfn0 srb) -add_test("GFN0-xTB_SP_PBC" ${XTB-TESTER} peeq sp) -add_test("GFN0-xTB_API_PBC" ${XTB-TESTER} peeq api) -add_test("GFN0-xTB_SRB_PBC" ${XTB-TESTER} peeq srb) - -add_test("GFN-FF_Basic" ${XTB-TESTER} gfnff basic) -add_test("GFN-FF_Solvation" ${XTB-TESTER} gfnff solvation) -add_test("GFN-FF_SP" ${XTB-TESTER} gfnff sp) -add_test("GFN-FF_HB" ${XTB-TESTER} gfnff hb) -add_test("GFN-FF_GBSA" ${XTB-TESTER} gfnff gbsa) -add_test("GFN-FF_Scale_up" ${XTB-TESTER} gfnff scaleup) -add_test("GFN-FF_PDB" ${XTB-TESTER} gfnff pdb) -add_test("GFN-FF_SDF" ${XTB-TESTER} gfnff sdf) - -add_test("CAPI" ${XTB-CTESTER}) - -set_tests_properties(EXE_Singlepoint - "EXE_GFN0-xTB" - "EXE_IP/EA" - "EXE_GFN1-xTB" - "EXE_GFN2-xTB/GBSA" - "EXE_GFN2-FF" - "CAPI" - "GFN2-xTB_SCC" - "GFN2-xTB_API" - "GFN2-xTB_API_GBSA" - "GFN2-xTB_API_GBSA_salt" - "GFN2-xTB_freq" - #"GFN2-xTB_API_PCEM" - "GFN1-xTB_SCC" - "GFN1-xTB_API" - "GFN1-xTB_API_XB" - "GFN1-xTB_API_PBC" - "GFN1-xTB_API_GBSA" - "GFN1-xTB_API_PCEM" - "GFN1-xTB_IPEA" - "GFN1-xTB_freq" - "GFN0-xTB_Basic" - "GFN0-xTB_Solvation" - "GFN0-xTB_SP" - "GFN0-xTB_API" - "GFN0-xTB_SRB" - "GFN0-xTB_SP_PBC" - "GFN0-xTB_API_PBC" - "GFN0-xTB_SRB_PBC" - PROPERTIES - ENVIRONMENT XTBPATH=${CMAKE_CURRENT_SOURCE_DIR}/.. -) diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/assertion.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/assertion.f90 deleted file mode 100644 index 872af83..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/assertion.f90 +++ /dev/null @@ -1,195 +0,0 @@ -module assertion - use, intrinsic :: iso_fortran_env, only: int16, int32, int64, real32, real64 - use xtb_mctc_io, only : stderr - implicit none - private :: stderr - - interface assert_eq - module procedure :: assert_eq_char - module procedure :: assert_eq_int16 - module procedure :: assert_eq_int32 - module procedure :: assert_eq_int64 - module procedure :: assert_eq_int16_array - module procedure :: assert_eq_int32_array - module procedure :: assert_eq_int64_array - end interface assert_eq - - interface assert_close - module procedure :: assert_close_int16 - module procedure :: assert_close_int32 - module procedure :: assert_close_int64 - module procedure :: assert_close_real32 - module procedure :: assert_close_real64 - end interface assert_close - - integer, public :: afail = 0 - -contains - -subroutine assert(bool) - logical,intent(in) :: bool - - if (.not.bool) then - write(stderr,'("assertion FAILED")') - afail = afail+1 - endif -end subroutine assert - -subroutine assert_eq_char(val1,val2) - character(len=*),intent(in) :: val1,val2 - - if (val1 /= val2) then - write(stderr,'("assertion:",1x,a," == ",a,1x,"FAILED")') & - val1,val2 - afail = afail+1 - endif -end subroutine assert_eq_char - -subroutine assert_eq_int16(val1,val2) - integer(int16),intent(in) :: val1,val2 - - if (val1 /= val2) then - write(stderr,'("assertion:",1x,g21.14," == ",g21.14,1x,"FAILED")') & - val1,val2 - afail = afail+1 - endif -end subroutine assert_eq_int16 - -subroutine assert_eq_int32(val1,val2) - integer(int32),intent(in) :: val1,val2 - - if (val1 /= val2) then - write(stderr,'("assertion:",1x,g21.14," == ",g21.14,1x,"FAILED")') & - val1,val2 - afail = afail+1 - endif -end subroutine assert_eq_int32 - -subroutine assert_eq_int64(val1,val2) - integer(int64),intent(in) :: val1,val2 - - if (val1 /= val2) then - write(stderr,'("assertion:",1x,g21.14," == ",g21.14,1x,"FAILED")') & - val1,val2 - afail = afail+1 - endif -end subroutine assert_eq_int64 - -subroutine assert_eq_int16_array(val1,val2) - integer(int16),intent(in) :: val1(:),val2(:) - integer :: i - - if (size(val1) .ne. size(val2)) then - write(stderr,'("shape missmatch:",1x,i0," == ",i0,1x,"FAILED")') & - val1,val2 - afail = afail+1 - endif - if (any(val1 /= val2)) then - do i = 1, size(val1) - if (val1(i) /= val2(i)) & - write(stderr,'("assertion:",1x,g21.14," == ",g21.14,1x,"FAILED at ",i0)')& - val1(i),val2(i),i - enddo - afail = afail+1 - endif -end subroutine assert_eq_int16_array - -subroutine assert_eq_int32_array(val1,val2) - integer(int32),intent(in) :: val1(:),val2(:) - integer :: i - - if (size(val1) .ne. size(val2)) then - write(stderr,'("shape missmatch:",1x,i0," == ",i0,1x,"FAILED")') & - val1,val2 - afail = afail+1 - endif - if (any(val1 /= val2)) then - do i = 1, size(val1) - if (val1(i) /= val2(i)) & - write(stderr,'("assertion:",1x,g21.14," == ",g21.14,1x,"FAILED at ",i0)')& - val1(i),val2(i),i - enddo - afail = afail+1 - endif -end subroutine assert_eq_int32_array - -subroutine assert_eq_int64_array(val1,val2) - integer(int64),intent(in) :: val1(:),val2(:) - integer :: i - - if (size(val1) .ne. size(val2)) then - write(stderr,'("shape missmatch:",1x,i0," == ",i0,1x,"FAILED")') & - val1,val2 - afail = afail+1 - endif - if (any(val1 /= val2)) then - do i = 1, size(val1) - if (val1(i) /= val2(i)) & - write(stderr,'("assertion:",1x,g21.14," == ",g21.14,1x,"FAILED at ",i0)')& - val1(i),val2(i),i - enddo - afail = afail+1 - endif -end subroutine assert_eq_int64_array - -subroutine assert_close_real64(val1,val2,thr) - real(real64),intent(in) :: val1,val2,thr - real(real64) :: diff - - diff = val1 - val2 - if (abs(diff) > thr) then - write(stderr,'("assertion:",1x,g21.14," == ",g21.14,1x,"FAILED")') & - val1,val2 - afail = afail+1 - endif -end subroutine assert_close_real64 - -subroutine assert_close_real32(val1,val2,thr) - real(real32),intent(in) :: val1,val2,thr - real(real32) :: diff - - diff = val1 - val2 - if (abs(diff) > thr) then - write(stderr,'("assertion:",1x,g21.14," == ",g21.14,1x,"FAILED")') & - val1,val2 - afail = afail+1 - endif -end subroutine assert_close_real32 - -subroutine assert_close_int16(val1,val2,thr) - integer(int16),intent(in) :: val1,val2,thr - integer(int16) :: diff - - diff = val1 - val2 - if (abs(diff) > thr) then - write(stderr,'("assertion:",1x,g21.14," == ",g21.14,1x,"FAILED")') & - val1,val2 - afail = afail+1 - endif -end subroutine assert_close_int16 - -subroutine assert_close_int32(val1,val2,thr) - integer(int32),intent(in) :: val1,val2,thr - integer(int32) :: diff - - diff = val1 - val2 - if (abs(diff) > thr) then - write(stderr,'("assertion:",1x,g21.14," == ",g21.14,1x,"FAILED")') & - val1,val2 - afail = afail+1 - endif -end subroutine assert_close_int32 - -subroutine assert_close_int64(val1,val2,thr) - integer(int64),intent(in) :: val1,val2,thr - integer(int64) :: diff - - diff = val1 - val2 - if (abs(diff) > thr) then - write(stderr,'("assertion:",1x,g21.14," == ",g21.14,1x,"FAILED")') & - val1,val2 - afail = afail+1 - endif -end subroutine assert_close_int64 - -end module assertion diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/c_api_example.c b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/c_api_example.c deleted file mode 100644 index 81538bf..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/c_api_example.c +++ /dev/null @@ -1,125 +0,0 @@ -#include -#include -#include - -#include "xtb.h" - -int -main (int argc, char **argv) -{ - double const thr = 1.0e-10; - int const natoms = 7; - int const attyp[7] = {6,6,6,1,1,1,1}; - double const charge = 0.0; - int const uhf = 0; - double const coord[3*7] = - {0.00000000000000, 0.00000000000000,-1.79755622305860, - 0.00000000000000, 0.00000000000000, 0.95338756106749, - 0.00000000000000, 0.00000000000000, 3.22281255790261, - -0.96412815539807,-1.66991895015711,-2.53624948351102, - -0.96412815539807, 1.66991895015711,-2.53624948351102, - 1.92825631079613, 0.00000000000000,-2.53624948351102, - 0.00000000000000, 0.00000000000000, 5.23010455462158}; - - xtb_TEnvironment env; - xtb_TMolecule mol; - xtb_TCalculator calc; - xtb_TResults res; - double energy; - double dipole[3]; - double q[natoms]; - double wbo[natoms*natoms]; - int buffersize = 512; - char buffer[buffersize]; - char solvent[] = "h2o"; - - assert(XTB_API_VERSION == xtb_getAPIVersion()); - - env = xtb_newEnvironment(); - calc = xtb_newCalculator(); - res = xtb_newResults(); - mol = xtb_newMolecule(env, &natoms, attyp, coord, NULL, NULL, NULL, NULL); - if (xtb_checkEnvironment(env)) { - xtb_showEnvironment(env, NULL); - return 1; - } - - xtb_getEnergy(env, res, &energy); - if (xtb_checkEnvironment(env)) { - xtb_getError(env, buffer, &buffersize); - printf("Error message is:\n%s\n", buffer); - } - - xtb_setVerbosity(env, XTB_VERBOSITY_FULL); - if (xtb_checkEnvironment(env)) { - xtb_showEnvironment(env, NULL); - return 2; - } - - xtb_loadGFN2xTB(env, mol, calc, NULL); - xtb_setAccuracy(env, calc, 1.0); - xtb_setElectronicTemp(env, calc, 300.0); - xtb_setMaxIter(env, calc, 30); - if (xtb_checkEnvironment(env)) { - xtb_showEnvironment(env, NULL); - return 3; - } - - xtb_singlepoint(env, mol, calc, res); - if (xtb_checkEnvironment(env)) { - xtb_showEnvironment(env, NULL); - return 4; - } - - xtb_getEnergy(env, res, &energy); - xtb_getCharges(env, res, q); - xtb_getDipole(env, res, dipole); - xtb_getBondOrders(env, res, wbo); - if (xtb_checkEnvironment(env)) { - xtb_showEnvironment(env, NULL); - return 5; - } - - assert(fabs(energy + 8.3824793849585) < 1.0e-9); - assert(fabs(q[5] - 0.05184019996829) < 1.0e-8); - assert(fabs(dipole[2] + 0.298279305689518) < 1.0e-6); - assert(fabs(wbo[9] - 2.89823984265213) < 1.0e-8); - - xtb_setSolvent(env, calc, solvent, NULL, NULL, NULL); - if (xtb_checkEnvironment(env)) { - xtb_showEnvironment(env, NULL); - return 6; - } - - xtb_singlepoint(env, mol, calc, res); - if (xtb_checkEnvironment(env)) { - xtb_showEnvironment(env, NULL); - return 7; - } - - xtb_getEnergy(env, res, &energy); - xtb_getCharges(env, res, q); - xtb_getDipole(env, res, dipole); - xtb_getBondOrders(env, res, wbo); - if (xtb_checkEnvironment(env)) { - xtb_showEnvironment(env, NULL); - return 8; - } - - assert(fabs(energy + 8.38393864716134) < 1.0e-9); - assert(fabs(q[5] - 0.06090868805034) < 1.0e-8); - assert(fabs(dipole[2] + 0.35455233974705) < 1.0e-6); - assert(fabs(wbo[9] - 2.89453979224265) < 1.0e-8); - - xtb_delResults(&res); - xtb_delCalculator(&calc); - xtb_delMolecule(&mol); - xtb_delEnvironment(&env); - - assert(!res); - assert(!calc); - assert(!mol); - assert(!env); - - return 0; -} diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/coordinationnumber.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/coordinationnumber.f90 deleted file mode 100644 index e66132b..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/coordinationnumber.f90 +++ /dev/null @@ -1,242 +0,0 @@ -subroutine test_ncoord_pbc3d_latticepoints - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_mctc_convert, only : aatoau - use xtb_disp_coordinationnumber, only : getCoordinationNumber, cnType - use xtb_type_environment, only : TEnvironment, init - use xtb_type_molecule, only : TMolecule, init, len - use xtb_type_neighbourlist, only : TNeighbourList, init - use xtb_type_latticepoint, only : TLatticePoint, init - implicit none - real(wp),parameter :: thr = 1.0e-10_wp - integer, parameter :: nat = 32 - integer, parameter :: at(nat) = [8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & - & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[4.5853168464880421_wp, 4.9392326929575878_wp, 4.1894081210748118_wp, & - & 5.8862267152491423_wp, 1.1425258978245871_wp, 6.5015058204768126_wp, & - & 1.4284279616220412_wp, 4.6017511285540875_wp, 3.1465884436348119_wp, & - & 2.3323404704521411_wp, 1.4471801154820869_wp, 0.7121932185858125_wp, & - & 4.7333543155561415_wp, 2.7747291872305868_wp, 3.1951352976178122_wp, & - & 5.6617754419101418_wp, 2.2133191164485870_wp, 2.1235404838618126_wp, & - & 5.3107598618381422_wp, 2.6902988056185868_wp, 0.7384466319968125_wp, & - & 4.4947071071761426_wp, 3.9530790692635867_wp, 0.6801776747598124_wp, & - & 4.8005171923760424_wp, 4.9185102874975870_wp, 1.8186363449528122_wp, & - & 4.6951362687070421_wp, 4.2781752812835867_wp, 3.1816411821728123_wp, & - & 1.3838574419160412_wp, 5.2817805008910863_wp, 4.1482702947948136_wp, & - & 1.0268974195990415_wp, 4.7234752637800881_wp, 5.4989995400388123_wp, & - & 2.0852659694760409_wp, 5.0956317453800875_wp, 6.5351699846458127_wp, & - & 2.3344644666691412_wp, -0.0736561690909131_wp, 6.4245628001158135_wp, & - & 2.4894017448231409_wp, 0.6213510313930869_wp, 5.0967297417158131_wp, & - & 1.5745272273791413_wp, 0.1243470825760870_wp, 3.9731040773988129_wp, & - & 5.8221065925130420_wp, 5.3013563342055878_wp, 1.7264876737078123_wp, & - & 3.4487807319551416_wp, 3.6355832152975864_wp, 0.7429568016758125_wp, & - & 4.8499393376520423_wp, 3.4713855169305874_wp, 6.4691872586348129_wp, & - & 0.2495364434351412_wp, 2.4795455690160870_wp, 2.1043557230378123_wp, & - & 5.6691068338331423_wp, 1.1234174220755870_wp, 2.1414388326468128_wp, & - & 3.7072009289431418_wp, 2.4357632918535872_wp, 3.0094700999208119_wp, & - & 4.1414520030430415_wp, 5.7877262477775879_wp, 1.7803680119358125_wp, & - & 5.0142851411171421_wp, 2.4165926460955873_wp, 4.1857610486448129_wp, & - & 3.0280930003030413_wp, 4.6201081184690871_wp, 6.2533190952188136_wp, & - & 0.5863628696651412_wp, 0.5757236365910867_wp, 4.1021714214668128_wp, & - & 2.3776130524831411_wp, 1.6969724987740866_wp, 5.2327688986668139_wp, & - & 1.9486148363011413_wp, 0.4390675147070869_wp, 2.9999022491838123_wp, & - & 3.5312997625581413_wp, 0.4467415528495868_wp, 4.8114121395028135_wp, & - & 6.5089895990100421_wp, 5.2100409408535882_wp, 6.0066553789008132_wp, & - & 0.9001165013630412_wp, 3.6420787128610868_wp, 5.4413106648508132_wp, & - & 1.6012116650460413_wp, 5.6845471271780879_wp, 0.7675566847298124_wp], & - & shape(xyz)) * aatoau - real(wp),parameter :: lattice(3,3) = reshape(& - &[6.4411018522600_wp, 0.0492571261505_wp, 0.2192046129910_wp, & - & 0.0462076831749_wp, 6.6435057067500_wp, 0.1670513770770_wp, & - & 0.2262248220170_wp, -0.9573234940220_wp, 6.7608039126200_wp], & - & shape(lattice)) * aatoau - - type(TMolecule) :: mol - type(TEnvironment) :: env - type(TLatticePoint) :: latp - - real(wp), allocatable :: trans(:, :) - real(wp), allocatable :: cn(:), dcndr(:, :, :), dcndL(:, :, :) - - call init(env) - - call init(mol, at, xyz, lattice=lattice) - - allocate(cn(nat), dcndr(3, nat, nat), dcndL(3, 3, nat)) - - call init(latp, env, mol, 40.0_wp) ! Fixed cutoff - call latp%getLatticePoints(trans, 40.0_wp) - - call getCoordinationNumber(mol, trans, 40.0_wp, cnType%exp, & - & cn, dcndr, dcndL) - - call assert_close(cn( 1), 1.0644889257925_wp, thr) - call assert_close(cn( 2), 1.0631767469669_wp, thr) - call assert_close(cn(11), 3.1006970695816_wp, thr) - call assert_close(cn(18), 1.0075732171735_wp, thr) - call assert_close(cn(19), 1.0059732047433_wp, thr) - call assert_close(cn(26), 1.0076129647756_wp, thr) - call assert_close(norm2(dcndr), 1.0111771304250_wp, thr) - - call getCoordinationNumber(mol, trans, 40.0_wp, cnType%erf, & - & cn, dcndr, dcndL) - - call assert_close(cn( 4), 1.0017771035280_wp, thr) - call assert_close(cn( 8), 3.9823122257845_wp, thr) - call assert_close(cn(12), 3.9825267700108_wp, thr) - call assert_close(cn(14), 2.9944763199487_wp, thr) - call assert_close(cn(15), 3.9804643916712_wp, thr) - call assert_close(cn(16), 3.9809919526339_wp, thr) - call assert_close(cn(31), 0.9937992456497_wp, thr) - call assert_close(norm2(dcndr), 0.56981134655575_wp, thr) - - call getCoordinationNumber(mol, trans, 40.0_wp, cnType%cov, & - & cn, dcndr, dcndL) - - call assert_close(cn( 9), 3.8048129507609_wp, thr) - call assert_close(cn(13), 3.8069332740701_wp, thr) - call assert_close(cn(20), 0.9239504636072_wp, thr) - call assert_close(cn(21), 0.9245161490576_wp, thr) - call assert_close(cn(22), 0.9236911432582_wp, thr) - call assert_close(cn(30), 0.9241833212868_wp, thr) - call assert_close(norm2(dcndr), 0.53663107191832_wp, thr) - - call getCoordinationNumber(mol, trans, 40.0_wp, cnType%gfn, & - & cn, dcndr, dcndL) - - call assert_close(cn( 3), 1.1819234421527_wp, thr) - call assert_close(cn( 5), 4.2453004956734_wp, thr) - call assert_close(cn(10), 3.3142686980438_wp, thr) - call assert_close(cn(23), 1.0257176118018_wp, thr) - call assert_close(cn(24), 1.0254266219049_wp, thr) - call assert_close(cn(32), 1.0249293241088_wp, thr) - call assert_close(norm2(dcndr), 2.9659913317090_wp, thr) - - call terminate(afail) -end subroutine test_ncoord_pbc3d_latticepoints - - -subroutine test_ncoord_pbc3d_neighbourlist - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_mctc_convert, only : aatoau - use xtb_disp_coordinationnumber, only : getCoordinationNumber, cnType - use xtb_type_environment, only : TEnvironment, init - use xtb_type_molecule, only : TMolecule, init, len - use xtb_type_neighbourlist, only : TNeighbourList, init - use xtb_type_latticepoint, only : TLatticePoint, init - implicit none - real(wp),parameter :: thr = 1.0e-10_wp - integer, parameter :: nat = 32 - integer, parameter :: at(nat) = [8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & - & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[4.5853168464880421_wp, 4.9392326929575878_wp, 4.1894081210748118_wp, & - & 5.8862267152491423_wp, 1.1425258978245871_wp, 6.5015058204768126_wp, & - & 1.4284279616220412_wp, 4.6017511285540875_wp, 3.1465884436348119_wp, & - & 2.3323404704521411_wp, 1.4471801154820869_wp, 0.7121932185858125_wp, & - & 4.7333543155561415_wp, 2.7747291872305868_wp, 3.1951352976178122_wp, & - & 5.6617754419101418_wp, 2.2133191164485870_wp, 2.1235404838618126_wp, & - & 5.3107598618381422_wp, 2.6902988056185868_wp, 0.7384466319968125_wp, & - & 4.4947071071761426_wp, 3.9530790692635867_wp, 0.6801776747598124_wp, & - & 4.8005171923760424_wp, 4.9185102874975870_wp, 1.8186363449528122_wp, & - & 4.6951362687070421_wp, 4.2781752812835867_wp, 3.1816411821728123_wp, & - & 1.3838574419160412_wp, 5.2817805008910863_wp, 4.1482702947948136_wp, & - & 1.0268974195990415_wp, 4.7234752637800881_wp, 5.4989995400388123_wp, & - & 2.0852659694760409_wp, 5.0956317453800875_wp, 6.5351699846458127_wp, & - & 2.3344644666691412_wp, -0.0736561690909131_wp, 6.4245628001158135_wp, & - & 2.4894017448231409_wp, 0.6213510313930869_wp, 5.0967297417158131_wp, & - & 1.5745272273791413_wp, 0.1243470825760870_wp, 3.9731040773988129_wp, & - & 5.8221065925130420_wp, 5.3013563342055878_wp, 1.7264876737078123_wp, & - & 3.4487807319551416_wp, 3.6355832152975864_wp, 0.7429568016758125_wp, & - & 4.8499393376520423_wp, 3.4713855169305874_wp, 6.4691872586348129_wp, & - & 0.2495364434351412_wp, 2.4795455690160870_wp, 2.1043557230378123_wp, & - & 5.6691068338331423_wp, 1.1234174220755870_wp, 2.1414388326468128_wp, & - & 3.7072009289431418_wp, 2.4357632918535872_wp, 3.0094700999208119_wp, & - & 4.1414520030430415_wp, 5.7877262477775879_wp, 1.7803680119358125_wp, & - & 5.0142851411171421_wp, 2.4165926460955873_wp, 4.1857610486448129_wp, & - & 3.0280930003030413_wp, 4.6201081184690871_wp, 6.2533190952188136_wp, & - & 0.5863628696651412_wp, 0.5757236365910867_wp, 4.1021714214668128_wp, & - & 2.3776130524831411_wp, 1.6969724987740866_wp, 5.2327688986668139_wp, & - & 1.9486148363011413_wp, 0.4390675147070869_wp, 2.9999022491838123_wp, & - & 3.5312997625581413_wp, 0.4467415528495868_wp, 4.8114121395028135_wp, & - & 6.5089895990100421_wp, 5.2100409408535882_wp, 6.0066553789008132_wp, & - & 0.9001165013630412_wp, 3.6420787128610868_wp, 5.4413106648508132_wp, & - & 1.6012116650460413_wp, 5.6845471271780879_wp, 0.7675566847298124_wp], & - & shape(xyz)) * aatoau - real(wp),parameter :: lattice(3,3) = reshape(& - &[6.4411018522600_wp, 0.0492571261505_wp, 0.2192046129910_wp, & - & 0.0462076831749_wp, 6.6435057067500_wp, 0.1670513770770_wp, & - & 0.2262248220170_wp, -0.9573234940220_wp, 6.7608039126200_wp], & - & shape(lattice)) * aatoau - - type(TMolecule) :: mol - type(TEnvironment) :: env - type(TLatticePoint) :: latp - type(TNeighbourlist) :: neighList - - integer, allocatable :: neighs(:) - real(wp), allocatable :: trans(:, :) - real(wp), allocatable :: cn(:), dcndr(:, :, :), dcndL(:, :, :) - - call init(env) - - call init(mol, at, xyz, lattice=lattice) - - allocate(neighs(nat)) - allocate(cn(nat), dcndr(3, nat, nat), dcndL(3, 3, nat)) - - call init(latp, env, mol, 40.0_wp) ! Fixed cutoff - call latp%getLatticePoints(trans, 40.0_wp) - call init(neighList, len(mol)) - call neighList%generate(env, mol%xyz, 40.0_wp, trans, .false.) - - call neighlist%getNeighs(neighs, 40.0_wp) - call getCoordinationNumber(mol, neighs, neighList, cnType%exp, & - & cn, dcndr, dcndL) - - call assert_close(cn( 1), 1.0644889257925_wp, thr) - call assert_close(cn( 2), 1.0631767469669_wp, thr) - call assert_close(cn(11), 3.1006970695816_wp, thr) - call assert_close(cn(18), 1.0075732171735_wp, thr) - call assert_close(cn(19), 1.0059732047433_wp, thr) - call assert_close(cn(26), 1.0076129647756_wp, thr) - call assert_close(norm2(dcndr), 1.0111771304250_wp, thr) - - call getCoordinationNumber(mol, neighs, neighList, cnType%erf, & - & cn, dcndr, dcndL) - - call assert_close(cn( 4), 1.0017771035280_wp, thr) - call assert_close(cn( 8), 3.9823122257845_wp, thr) - call assert_close(cn(12), 3.9825267700108_wp, thr) - call assert_close(cn(14), 2.9944763199487_wp, thr) - call assert_close(cn(15), 3.9804643916712_wp, thr) - call assert_close(cn(16), 3.9809919526339_wp, thr) - call assert_close(cn(31), 0.9937992456497_wp, thr) - call assert_close(norm2(dcndr), 0.56981134655575_wp, thr) - - call getCoordinationNumber(mol, neighs, neighList, cnType%cov, & - & cn, dcndr, dcndL) - - call assert_close(cn( 9), 3.8048129507609_wp, thr) - call assert_close(cn(13), 3.8069332740701_wp, thr) - call assert_close(cn(20), 0.9239504636072_wp, thr) - call assert_close(cn(21), 0.9245161490576_wp, thr) - call assert_close(cn(22), 0.9236911432582_wp, thr) - call assert_close(cn(30), 0.9241833212868_wp, thr) - call assert_close(norm2(dcndr), 0.53663107191832_wp, thr) - - call getCoordinationNumber(mol, neighs, neighList, cnType%gfn, & - & cn, dcndr, dcndL) - - call assert_close(cn( 3), 1.1819234421527_wp, thr) - call assert_close(cn( 5), 4.2453004956734_wp, thr) - call assert_close(cn(10), 3.3142686980438_wp, thr) - call assert_close(cn(23), 1.0257176118018_wp, thr) - call assert_close(cn(24), 1.0254266219049_wp, thr) - call assert_close(cn(32), 1.0249293241088_wp, thr) - call assert_close(norm2(dcndr), 2.9659913317090_wp, thr) - - call terminate(afail) -end subroutine test_ncoord_pbc3d_neighbourlist diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/coulomb.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/coulomb.f90 deleted file mode 100644 index 7f542c1..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/coulomb.f90 +++ /dev/null @@ -1,1579 +0,0 @@ -subroutine test_coulomb_point_cluster - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_mctc_la, only : contract - use xtb_type_coulomb - use xtb_type_environment - use xtb_type_molecule - implicit none - real(wp), parameter :: thr = 1.0e-10_wp - integer, parameter :: nat = 24 - integer, parameter :: at(nat) = [6,7,6,7,6,6,6,8,7,6,8,7,6,6, & - & 1,1,1,1,1,1,1,1,1,1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[ 2.02799738646442_wp, 0.09231312124713_wp, -0.14310895950963_wp, & - & 4.75011007621000_wp, 0.02373496014051_wp, -0.14324124033844_wp, & - & 6.33434307654413_wp, 2.07098865582721_wp, -0.14235306905930_wp, & - & 8.72860718071825_wp, 1.38002919517619_wp, -0.14265542523943_wp, & - & 8.65318821103610_wp, -1.19324866489847_wp, -0.14231527453678_wp, & - & 6.23857175648671_wp, -2.08353643730276_wp, -0.14218299370797_wp, & - & 5.63266886875962_wp, -4.69950321056008_wp, -0.13940509630299_wp, & - & 3.44931709749015_wp, -5.48092386085491_wp, -0.14318454855466_wp, & - & 7.77508917214346_wp, -6.24427872938674_wp, -0.13107140408805_wp, & - & 10.30229550927022_wp, -5.39739796609292_wp, -0.13672168520430_wp, & - & 12.07410272485492_wp, -6.91573621641911_wp, -0.13666499342053_wp, & - & 10.70038521493902_wp, -2.79078533715849_wp, -0.14148379504141_wp, & - & 13.24597858727017_wp, -1.76969072232377_wp, -0.14218299370797_wp, & - & 7.40891694074004_wp, -8.95905928176407_wp, -0.11636933482904_wp, & - & 1.38702118184179_wp, 2.05575746325296_wp, -0.14178615122154_wp, & - & 1.34622199478497_wp, -0.86356704498496_wp, 1.55590600570783_wp, & - & 1.34624089204623_wp, -0.86133716815647_wp, -1.84340893849267_wp, & - & 5.65596919189118_wp, 4.00172183859480_wp, -0.14131371969009_wp, & - & 14.67430918222276_wp, -3.26230980007732_wp, -0.14344911021228_wp, & - & 13.50897177220290_wp, -0.60815166181684_wp, 1.54898960808727_wp, & - & 13.50780014200488_wp, -0.60614855212345_wp, -1.83214617078268_wp, & - & 5.41408424778406_wp, -9.49239668625902_wp, -0.11022772492007_wp, & - & 8.31919801555568_wp, -9.74947502841788_wp, 1.56539243085954_wp, & - & 8.31511620712388_wp, -9.76854236502758_wp, -1.79108242206824_wp],& - & shape(xyz)) - real(wp), parameter :: charges(nat) = [& - &-0.05476196_wp, 0.00248420_wp, 0.08809027_wp,-0.28313223_wp, 0.12260575_wp, & - &-0.04041664_wp, 0.26374283_wp,-0.43589031_wp,-0.11704515_wp, 0.31376962_wp, & - &-0.44064154_wp,-0.07607650_wp,-0.05087676_wp,-0.04160170_wp, 0.06582772_wp, & - & 0.08200852_wp, 0.08188349_wp, 0.05475583_wp, 0.09364446_wp, 0.07149007_wp, & - & 0.07154523_wp, 0.09011030_wp, 0.06924195_wp, 0.06924253_wp] - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TCoulomb) :: coulomb - - integer :: ii, jj - logical :: fail - real(wp) :: energy, sigma(3, 3) - real(wp) :: er, el, eps(3, 3) - real(wp), parameter :: step = 1.0e-5_wp, step2 = 0.5_wp/step - real(wp), parameter :: unity(3, 3) = reshape(& - & [1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp], & - & [3, 3]) - real(wp), allocatable :: gradient(:, :) - real(wp), allocatable :: jmat(:, :) - real(wp), allocatable :: shift(:) - real(wp), allocatable :: djdr(:, :, :) - real(wp), allocatable :: djdtr(:, :) - real(wp), allocatable :: djdL(:, :, :) - - call init(env) - call init(mol, at, xyz) - call init(coulomb, env, mol) - - allocate(shift(nat)) - allocate(jMat(nat, nat)) - allocate(gradient(3, nat)) - allocate(djdr(3, nat, nat)) - allocate(djdtr(3, nat)) - allocate(djdL(3, 3, nat)) - - call coulomb%getCoulombMatrix(mol, jmat) - - do ii = 1, nat - call assert_close(jmat(ii,ii), 0.0_wp, thr) - do jj = 1, ii-1 - call assert_close(jmat(jj,ii), jmat(ii,jj), thr) - end do - end do - - call assert_close(jmat( 1, 3), 0.21100723251445_wp, thr) - call assert_close(jmat( 2, 3), 0.38630364669842_wp, thr) - call assert_close(jmat( 4, 6), 0.23442574831659_wp, thr) - call assert_close(jmat( 3,10), 0.11824472153399_wp, thr) - call assert_close(jmat( 6, 3), 0.24063746843517_wp, thr) - call assert_close(jmat( 7,18), 0.11492593111318_wp, thr) - call assert_close(jmat(12,20), 0.25392041646803_wp, thr) - - shift(:) = matmul(jmat, charges) - energy = 0.5_wp*dot_product(charges, shift) - call assert_close(energy, -0.16130778864155_wp, thr) - - call coulomb%getCoulombDerivs(mol, charges, djdr, djdtr, djdL) - call contract(djdr, charges, gradient) - call contract(djdL, charges, sigma) - - ! check numerical gradient - do ii = 1, nat - do jj = 1, 3 - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - er = 0.5_wp*dot_product(charges, shift) - mol%xyz(jj, ii) = mol%xyz(jj, ii) - 2*step - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - el = 0.5_wp*dot_product(charges, shift) - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call assert_close(gradient(jj, ii), (er - el)*step2, thr) - end do - end do - - ! check numerical strain derivatives - eps = unity - do ii = 1, 3 - do jj = 1, ii - eps(jj, ii) = eps(jj, ii) + step - mol%xyz(:, :) = matmul(eps, xyz) - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - er = 0.5_wp*dot_product(charges, shift) - - eps(jj, ii) = eps(jj, ii) - 2*step - mol%xyz(:, :) = matmul(eps, xyz) - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - el = 0.5_wp*dot_product(charges, shift) - - eps(jj, ii) = eps(jj, ii) + step - - call assert_close(sigma(jj, ii), (er - el)*step2, thr) - end do - end do - - call terminate(afail) -end subroutine test_coulomb_point_cluster - -subroutine test_coulomb_point_pbc3d - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_mctc_constants, only : pi, sqrtpi - use xtb_mctc_convert - use xtb_mctc_la, only : contract - use xtb_type_coulomb - use xtb_type_environment - use xtb_type_molecule - implicit none - - real(wp),parameter :: thr = 1.0e-9_wp - integer, parameter :: nat = 32 - integer, parameter :: at(nat) = [8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & - & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[4.5853168464880421_wp, 4.9392326929575878_wp, 4.1894081210748118_wp, & - & 5.8862267152491423_wp, 1.1425258978245871_wp, 6.5015058204768126_wp, & - & 1.4284279616220412_wp, 4.6017511285540875_wp, 3.1465884436348119_wp, & - & 2.3323404704521411_wp, 1.4471801154820869_wp, 0.7121932185858125_wp, & - & 4.7333543155561415_wp, 2.7747291872305868_wp, 3.1951352976178122_wp, & - & 5.6617754419101418_wp, 2.2133191164485870_wp, 2.1235404838618126_wp, & - & 5.3107598618381422_wp, 2.6902988056185868_wp, 0.7384466319968125_wp, & - & 4.4947071071761426_wp, 3.9530790692635867_wp, 0.6801776747598124_wp, & - & 4.8005171923760424_wp, 4.9185102874975870_wp, 1.8186363449528122_wp, & - & 4.6951362687070421_wp, 4.2781752812835867_wp, 3.1816411821728123_wp, & - & 1.3838574419160412_wp, 5.2817805008910863_wp, 4.1482702947948136_wp, & - & 1.0268974195990415_wp, 4.7234752637800881_wp, 5.4989995400388123_wp, & - & 2.0852659694760409_wp, 5.0956317453800875_wp, 6.5351699846458127_wp, & - & 2.3344644666691412_wp, -0.0736561690909131_wp, 6.4245628001158135_wp, & - & 2.4894017448231409_wp, 0.6213510313930869_wp, 5.0967297417158131_wp, & - & 1.5745272273791413_wp, 0.1243470825760870_wp, 3.9731040773988129_wp, & - & 5.8221065925130420_wp, 5.3013563342055878_wp, 1.7264876737078123_wp, & - & 3.4487807319551416_wp, 3.6355832152975864_wp, 0.7429568016758125_wp, & - & 4.8499393376520423_wp, 3.4713855169305874_wp, 6.4691872586348129_wp, & - & 0.2495364434351412_wp, 2.4795455690160870_wp, 2.1043557230378123_wp, & - & 5.6691068338331423_wp, 1.1234174220755870_wp, 2.1414388326468128_wp, & - & 3.7072009289431418_wp, 2.4357632918535872_wp, 3.0094700999208119_wp, & - & 4.1414520030430415_wp, 5.7877262477775879_wp, 1.7803680119358125_wp, & - & 5.0142851411171421_wp, 2.4165926460955873_wp, 4.1857610486448129_wp, & - & 3.0280930003030413_wp, 4.6201081184690871_wp, 6.2533190952188136_wp, & - & 0.5863628696651412_wp, 0.5757236365910867_wp, 4.1021714214668128_wp, & - & 2.3776130524831411_wp, 1.6969724987740866_wp, 5.2327688986668139_wp, & - & 1.9486148363011413_wp, 0.4390675147070869_wp, 2.9999022491838123_wp, & - & 3.5312997625581413_wp, 0.4467415528495868_wp, 4.8114121395028135_wp, & - & 6.5089895990100421_wp, 5.2100409408535882_wp, 6.0066553789008132_wp, & - & 0.9001165013630412_wp, 3.6420787128610868_wp, 5.4413106648508132_wp, & - & 1.6012116650460413_wp, 5.6845471271780879_wp, 0.7675566847298124_wp], & - & shape(xyz)) * aatoau - real(wp),parameter :: lattice(3,3) = reshape(& - &[6.4411018522600_wp, 0.0492571261505_wp, 0.2192046129910_wp, & - & 0.0462076831749_wp, 6.6435057067500_wp, 0.1670513770770_wp, & - & 0.2262248220170_wp, -0.9573234940220_wp, 6.7608039126200_wp], & - & shape(lattice)) * aatoau - real(wp),parameter :: charges(nat) = [& - &-0.40074825616499E+0_wp,-0.39675916994874E+0_wp,-0.39566141463345E+0_wp, & - &-0.40205336237269E+0_wp,-7.70569833745062E-2_wp,-6.93201005060526E-2_wp, & - & 0.16161438132489E+0_wp,-8.53298056844963E-2_wp,-7.28764536006634E-2_wp, & - & 0.17055907439056E+0_wp, 0.17070980395417E+0_wp,-7.04067235322931E-2_wp, & - &-7.59964390504423E-2_wp, 0.16964839407562E+0_wp,-6.20585040406314E-2_wp, & - &-7.29250708812517E-2_wp, 8.64174740477892E-2_wp, 0.10406729706244E+0_wp, & - & 8.62223301936871E-2_wp, 0.11318668876957E+0_wp, 8.39374413133319E-2_wp, & - & 9.08063716407997E-2_wp, 9.33750029719196E-2_wp, 9.02414021711847E-2_wp, & - & 8.52471706343666E-2_wp, 9.46559327232836E-2_wp, 8.25241730550529E-2_wp, & - & 0.10241788528707E+0_wp, 0.10484272561566E+0_wp, 0.10417532504838E+0_wp, & - & 8.96531455310284E-2_wp, 9.68902639794006E-2_wp] - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TCoulomb) :: coulomb - - integer :: ii, jj - logical :: fail - real(wp) :: energy, sigma(3, 3) - real(wp) :: er, el, eps(3, 3) - real(wp), parameter :: step = 1.0e-5_wp, step2 = 0.5_wp/step - real(wp), parameter :: unity(3, 3) = reshape(& - & [1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp], & - & [3, 3]) - real(wp), allocatable :: gradient(:, :) - real(wp), allocatable :: jmat(:, :) - real(wp), allocatable :: shift(:) - real(wp), allocatable :: djdr(:, :, :) - real(wp), allocatable :: djdtr(:, :) - real(wp), allocatable :: djdL(:, :, :) - - call init(env) - call init(mol, at, xyz, lattice=lattice) - call init(coulomb, env, mol, tolerance=1.0e-8_wp) - - call assert_close(coulomb%rCutoff, 18.11939328_wp, thr) - call assert_close(coulomb%gCutoff, 1.4680064_wp, thr) - call assert_close(coulomb%alpha, 0.2097152_wp, thr) - - allocate(shift(nat)) - allocate(jMat(nat, nat)) - allocate(gradient(3, nat)) - allocate(djdr(3, nat, nat)) - allocate(djdtr(3, nat)) - allocate(djdL(3, 3, nat)) - - call coulomb%getCoulombMatrix(mol, jmat) - - do ii = 1, nat - call assert_close(jmat(ii,ii), -0.22693841283719_wp, thr) - do jj = 1, ii-1 - call assert_close(jmat(jj,ii), jmat(ii,jj), thr) - end do - end do - call assert_close(jmat( 1, 3),-0.11073168961581E-01_wp, thr) - call assert_close(jmat( 2, 3),-0.59052463388022E-01_wp, thr) - call assert_close(jmat( 4, 6),-0.21264008600309E-01_wp, thr) - call assert_close(jmat( 3,10),-0.24000444326437E-02_wp, thr) - call assert_close(jmat( 6, 3),-0.36037976935086E-01_wp, thr) - call assert_close(jmat( 7,18), 0.45116733777831E-01_wp, thr) - call assert_close(jmat(12,20),-0.47663492130087E-01_wp, thr) - - shift(:) = matmul(jmat, charges) - energy = 0.5_wp*dot_product(charges, shift) - call assert_close(energy,-0.19871381077095_wp, thr) - - call coulomb%getCoulombDerivs(mol, charges, djdr, djdtr, djdL) - call contract(djdr, charges, gradient) - call contract(djdL, charges, sigma) - - ! check numerical gradient - do ii = 1, nat, 5 - do jj = 1, 3 - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - er = 0.5_wp*dot_product(charges, shift) - mol%xyz(jj, ii) = mol%xyz(jj, ii) - 2*step - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - el = 0.5_wp*dot_product(charges, shift) - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call assert_close(gradient(jj, ii), (er - el)*step2, thr) - end do - end do - - ! check numerical strain derivatives - eps = unity - do ii = 1, 3 - do jj = 1, ii - eps(jj, ii) = eps(jj, ii) + step - mol%lattice(:, :) = matmul(eps, lattice) - mol%xyz(:, :) = matmul(eps, xyz) - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - er = 0.5_wp*dot_product(charges, shift) - - eps(jj, ii) = eps(jj, ii) - 2*step - mol%lattice(:, :) = matmul(eps, lattice) - mol%xyz(:, :) = matmul(eps, xyz) - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - el = 0.5_wp*dot_product(charges, shift) - - eps(jj, ii) = eps(jj, ii) + step - - call assert_close(sigma(jj, ii), (er - el)*step2, thr) - end do - end do - - call terminate(afail) -end subroutine test_coulomb_point_pbc3d - - -subroutine test_coulomb_gfn1_cluster - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_mctc_la, only : contract - use xtb_type_environment - use xtb_coulomb_klopmanohno - use xtb_type_molecule - implicit none - real(wp), parameter :: thr = 1.0e-10_wp - real(wp), parameter :: thr2 = 1.0e-7_wp - integer, parameter :: nat = 24 - integer, parameter :: at(nat) = [6,7,6,7,6,6,6,8,7,6,8,7,6,6, & - & 1,1,1,1,1,1,1,1,1,1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[ 2.02799738646442_wp, 0.09231312124713_wp, -0.14310895950963_wp, & - & 4.75011007621000_wp, 0.02373496014051_wp, -0.14324124033844_wp, & - & 6.33434307654413_wp, 2.07098865582721_wp, -0.14235306905930_wp, & - & 8.72860718071825_wp, 1.38002919517619_wp, -0.14265542523943_wp, & - & 8.65318821103610_wp, -1.19324866489847_wp, -0.14231527453678_wp, & - & 6.23857175648671_wp, -2.08353643730276_wp, -0.14218299370797_wp, & - & 5.63266886875962_wp, -4.69950321056008_wp, -0.13940509630299_wp, & - & 3.44931709749015_wp, -5.48092386085491_wp, -0.14318454855466_wp, & - & 7.77508917214346_wp, -6.24427872938674_wp, -0.13107140408805_wp, & - & 10.30229550927022_wp, -5.39739796609292_wp, -0.13672168520430_wp, & - & 12.07410272485492_wp, -6.91573621641911_wp, -0.13666499342053_wp, & - & 10.70038521493902_wp, -2.79078533715849_wp, -0.14148379504141_wp, & - & 13.24597858727017_wp, -1.76969072232377_wp, -0.14218299370797_wp, & - & 7.40891694074004_wp, -8.95905928176407_wp, -0.11636933482904_wp, & - & 1.38702118184179_wp, 2.05575746325296_wp, -0.14178615122154_wp, & - & 1.34622199478497_wp, -0.86356704498496_wp, 1.55590600570783_wp, & - & 1.34624089204623_wp, -0.86133716815647_wp, -1.84340893849267_wp, & - & 5.65596919189118_wp, 4.00172183859480_wp, -0.14131371969009_wp, & - & 14.67430918222276_wp, -3.26230980007732_wp, -0.14344911021228_wp, & - & 13.50897177220290_wp, -0.60815166181684_wp, 1.54898960808727_wp, & - & 13.50780014200488_wp, -0.60614855212345_wp, -1.83214617078268_wp, & - & 5.41408424778406_wp, -9.49239668625902_wp, -0.11022772492007_wp, & - & 8.31919801555568_wp, -9.74947502841788_wp, 1.56539243085954_wp, & - & 8.31511620712388_wp, -9.76854236502758_wp, -1.79108242206824_wp],& - & shape(xyz)) - integer, parameter :: nsh = 2*nat - integer, parameter :: nshell(4) = [2, 2, 2, 2] - real(wp), parameter :: charges(nat) = [& - &-0.05476196_wp, 0.00248420_wp, 0.08809027_wp,-0.28313223_wp, 0.12260575_wp, & - &-0.04041664_wp, 0.26374283_wp,-0.43589031_wp,-0.11704515_wp, 0.31376962_wp, & - &-0.44064154_wp,-0.07607650_wp,-0.05087676_wp,-0.04160170_wp, 0.06582772_wp, & - & 0.08200852_wp, 0.08188349_wp, 0.05475583_wp, 0.09364446_wp, 0.07149007_wp, & - & 0.07154523_wp, 0.09011030_wp, 0.06924195_wp, 0.06924253_wp] - real(wp), parameter :: shellCharges(nsh) = [& - & 1.01616655_wp,-0.95681690_wp, 0.55966943_wp,-0.72093054_wp, & - & 1.00614202_wp,-0.77968123_wp, 0.44540376_wp,-0.84062833_wp, & - & 0.99973101_wp,-0.75581436_wp, 0.97432321_wp,-0.97083994_wp, & - & 1.02254933_wp,-0.56987953_wp, 0.27277623_wp,-0.83701638_wp, & - & 0.55069736_wp,-0.81347267_wp, 1.04846089_wp,-0.50836208_wp, & - & 0.27378768_wp,-0.83862010_wp, 0.56409485_wp,-0.80234455_wp, & - & 1.02001741_wp,-0.94938645_wp, 1.02076323_wp,-0.94757830_wp, & - & 0.05218447_wp,-0.01315042_wp, 0.07996410_wp,-0.01800416_wp, & - & 0.07997803_wp,-0.01800646_wp, 0.05094088_wp,-0.01121930_wp, & - & 0.08384962_wp,-0.01890929_wp, 0.06080732_wp,-0.01556872_wp, & - & 0.06083555_wp,-0.01557668_wp, 0.07824990_wp,-0.01849406_wp, & - & 0.06637552_wp,-0.01700968_wp, 0.06654954_wp,-0.01700776_wp] - real(wp), parameter :: atomicHardness(1, 4) = reshape([& - & 0.479988_wp, 0.476106_wp, 0.583349_wp, 0.470099_wp], [1, 4]) - real(wp), parameter :: shellHardness(2, 4) = reshape([& - & 0.479988_wp, 0.457372_wp, 0.476106_wp, 0.491108_wp, & - & 0.583349_wp, 0.605202_wp, 0.470099_wp, 0.470099_wp], [2, 4]) - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TKlopmanOhno) :: coulomb - - integer :: ii, jj - logical :: fail - real(wp) :: energy, sigma(3, 3) - real(wp) :: er, el, eps(3, 3) - real(wp), parameter :: step = 1.0e-5_wp, step2 = 0.5_wp/step - real(wp), parameter :: unity(3, 3) = reshape(& - & [1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp], & - & [3, 3]) - real(wp), allocatable :: gradient(:, :) - real(wp), allocatable :: jmat(:, :) - real(wp), allocatable :: shift(:) - real(wp), allocatable :: djdr(:, :, :) - real(wp), allocatable :: djdtr(:, :) - real(wp), allocatable :: djdL(:, :, :) - - call init(env) - call init(mol, at, xyz) - call init(coulomb, env, mol, gamAverage%harmonic, atomicHardness, 2.0_wp) - - allocate(shift(nat)) - allocate(jMat(nat, nat)) - allocate(gradient(3, nat)) - allocate(djdr(3, nat, nat)) - allocate(djdtr(3, nat)) - allocate(djdL(3, 3, nat)) - - call coulomb%getCoulombMatrix(mol, jmat) - - do ii = 1, nat - call assert_close(jmat(ii,ii), atomicHardness(1, mol%id(ii)), thr) - do jj = 1, ii-1 - call assert_close(jmat(jj,ii), jmat(ii,jj), thr) - end do - end do - - call assert_close(jmat( 1, 3), 0.19316589570303_wp, thr) - call assert_close(jmat( 2, 3), 0.30046155646117_wp, thr) - call assert_close(jmat( 4, 6), 0.21047957782049_wp, thr) - call assert_close(jmat( 3,10), 0.11481217301814_wp, thr) - call assert_close(jmat( 6, 3), 0.21511721746087_wp, thr) - call assert_close(jmat( 7,18), 0.11170281004947_wp, thr) - call assert_close(jmat(12,20), 0.22373063680923_wp, thr) - - shift(:) = matmul(jmat, charges) - energy = 0.5_wp*dot_product(charges, shift) - call assert_close(energy, 0.74487442026461E-01_wp, thr) - - call coulomb%getCoulombDerivs(mol, charges, djdr, djdtr, djdL) - call contract(djdr, charges, gradient) - call contract(djdL, charges, sigma) - - ! check numerical gradient - do ii = 1, nat - do jj = 1, 3 - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - er = 0.5_wp*dot_product(charges, shift) - mol%xyz(jj, ii) = mol%xyz(jj, ii) - 2*step - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - el = 0.5_wp*dot_product(charges, shift) - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call assert_close(gradient(jj, ii), (er - el)*step2, thr) - end do - end do - - ! check numerical strain derivatives - ! Excluded trace due to large values - eps = unity - do ii = 1, 3 - do jj = 1, ii-1 - eps(jj, ii) = eps(jj, ii) + step - mol%xyz(:, :) = matmul(eps, xyz) - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - er = 0.5_wp*dot_product(charges, shift) - - eps(jj, ii) = eps(jj, ii) - 2*step - mol%xyz(:, :) = matmul(eps, xyz) - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - el = 0.5_wp*dot_product(charges, shift) - - eps(jj, ii) = eps(jj, ii) + step - - call assert_close(sigma(jj, ii), (er - el)*step2, thr2) - end do - end do - - ! Reset - deallocate(shift, jMat, djdr, djdtr, djdL) - allocate(shift(nsh)) - allocate(jMat(nsh, nsh)) - allocate(djdr(3, nat, nsh)) - allocate(djdtr(3, nsh)) - allocate(djdL(3, 3, nsh)) - - ! Second run now for shellwise electrostatics - call init(mol, at, xyz) - call init(coulomb, env, mol, gamAverage%harmonic, shellHardness, 2.0_wp, & - & nshell=nshell) - - call coulomb%getCoulombMatrix(mol, jmat) - - do ii = 1, nsh, 2 - jj = ii/2+1 - call assert_close(jmat(ii,ii), shellHardness(1, mol%id(jj)), thr) - call assert_close(jmat(ii+1,ii+1), shellHardness(2, mol%id(jj)), thr) - end do - do ii = 1, nsh - do jj = 1, ii-1 - call assert_close(jmat(jj,ii), jmat(ii,jj), thr) - end do - end do - - call assert_close(jmat( 1, 3), 0.29122779054758_wp, thr) - call assert_close(jmat( 2, 3), 0.28857037810257_wp, thr) - call assert_close(jmat( 4, 6), 0.29936008553464_wp, thr) - call assert_close(jmat( 3,10), 0.21662900538106_wp, thr) - call assert_close(jmat( 6, 3), 0.29754583720422_wp, thr) - call assert_close(jmat( 7,18), 0.12567214529183_wp, thr) - call assert_close(jmat(12,20), 0.17601945603238_wp, thr) - - shift(:) = matmul(jmat, shellCharges) - energy = 0.5_wp*dot_product(shellCharges, shift) - call assert_close(energy, 0.15670711466457_wp, thr) - - call coulomb%getCoulombDerivs(mol, shellCharges, djdr, djdtr, djdL) - call contract(djdr, shellCharges, gradient) - call contract(djdL, shellCharges, sigma) - - ! check numerical gradient - do ii = 1, nat - do jj = 1, 3 - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, shellCharges) - er = 0.5_wp*dot_product(shellCharges, shift) - mol%xyz(jj, ii) = mol%xyz(jj, ii) - 2*step - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, shellCharges) - el = 0.5_wp*dot_product(shellCharges, shift) - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call assert_close(gradient(jj, ii), (er - el)*step2, thr) - end do - end do - - ! check numerical strain derivatives - eps = unity - do ii = 1, 3 - do jj = 1, ii - eps(jj, ii) = eps(jj, ii) + step - mol%xyz(:, :) = matmul(eps, xyz) - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, shellCharges) - er = 0.5_wp*dot_product(shellCharges, shift) - - eps(jj, ii) = eps(jj, ii) - 2*step - mol%xyz(:, :) = matmul(eps, xyz) - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, shellCharges) - el = 0.5_wp*dot_product(shellCharges, shift) - - eps(jj, ii) = eps(jj, ii) + step - - call assert_close(sigma(jj, ii), (er - el)*step2, thr2) - end do - end do - - call terminate(afail) -end subroutine test_coulomb_gfn1_cluster - -subroutine test_coulomb_gfn1_pbc3d - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_mctc_constants, only : pi, sqrtpi - use xtb_mctc_convert - use xtb_mctc_la, only : contract - use xtb_type_environment - use xtb_coulomb_klopmanohno - use xtb_type_molecule - implicit none - - real(wp),parameter :: thr = 1.0e-9_wp - integer, parameter :: nat = 32 - integer, parameter :: at(nat) = [8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & - & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[4.5853168464880421_wp, 4.9392326929575878_wp, 4.1894081210748118_wp, & - & 5.8862267152491423_wp, 1.1425258978245871_wp, 6.5015058204768126_wp, & - & 1.4284279616220412_wp, 4.6017511285540875_wp, 3.1465884436348119_wp, & - & 2.3323404704521411_wp, 1.4471801154820869_wp, 0.7121932185858125_wp, & - & 4.7333543155561415_wp, 2.7747291872305868_wp, 3.1951352976178122_wp, & - & 5.6617754419101418_wp, 2.2133191164485870_wp, 2.1235404838618126_wp, & - & 5.3107598618381422_wp, 2.6902988056185868_wp, 0.7384466319968125_wp, & - & 4.4947071071761426_wp, 3.9530790692635867_wp, 0.6801776747598124_wp, & - & 4.8005171923760424_wp, 4.9185102874975870_wp, 1.8186363449528122_wp, & - & 4.6951362687070421_wp, 4.2781752812835867_wp, 3.1816411821728123_wp, & - & 1.3838574419160412_wp, 5.2817805008910863_wp, 4.1482702947948136_wp, & - & 1.0268974195990415_wp, 4.7234752637800881_wp, 5.4989995400388123_wp, & - & 2.0852659694760409_wp, 5.0956317453800875_wp, 6.5351699846458127_wp, & - & 2.3344644666691412_wp, -0.0736561690909131_wp, 6.4245628001158135_wp, & - & 2.4894017448231409_wp, 0.6213510313930869_wp, 5.0967297417158131_wp, & - & 1.5745272273791413_wp, 0.1243470825760870_wp, 3.9731040773988129_wp, & - & 5.8221065925130420_wp, 5.3013563342055878_wp, 1.7264876737078123_wp, & - & 3.4487807319551416_wp, 3.6355832152975864_wp, 0.7429568016758125_wp, & - & 4.8499393376520423_wp, 3.4713855169305874_wp, 6.4691872586348129_wp, & - & 0.2495364434351412_wp, 2.4795455690160870_wp, 2.1043557230378123_wp, & - & 5.6691068338331423_wp, 1.1234174220755870_wp, 2.1414388326468128_wp, & - & 3.7072009289431418_wp, 2.4357632918535872_wp, 3.0094700999208119_wp, & - & 4.1414520030430415_wp, 5.7877262477775879_wp, 1.7803680119358125_wp, & - & 5.0142851411171421_wp, 2.4165926460955873_wp, 4.1857610486448129_wp, & - & 3.0280930003030413_wp, 4.6201081184690871_wp, 6.2533190952188136_wp, & - & 0.5863628696651412_wp, 0.5757236365910867_wp, 4.1021714214668128_wp, & - & 2.3776130524831411_wp, 1.6969724987740866_wp, 5.2327688986668139_wp, & - & 1.9486148363011413_wp, 0.4390675147070869_wp, 2.9999022491838123_wp, & - & 3.5312997625581413_wp, 0.4467415528495868_wp, 4.8114121395028135_wp, & - & 6.5089895990100421_wp, 5.2100409408535882_wp, 6.0066553789008132_wp, & - & 0.9001165013630412_wp, 3.6420787128610868_wp, 5.4413106648508132_wp, & - & 1.6012116650460413_wp, 5.6845471271780879_wp, 0.7675566847298124_wp], & - & shape(xyz)) * aatoau - real(wp),parameter :: lattice(3,3) = reshape(& - &[6.4411018522600_wp, 0.0492571261505_wp, 0.2192046129910_wp, & - & 0.0462076831749_wp, 6.6435057067500_wp, 0.1670513770770_wp, & - & 0.2262248220170_wp, -0.9573234940220_wp, 6.7608039126200_wp], & - & shape(lattice)) * aatoau - real(wp),parameter :: charges(nat) = [& - &-0.40074825616499E+0_wp,-0.39675916994874E+0_wp,-0.39566141463345E+0_wp, & - &-0.40205336237269E+0_wp,-7.70569833745062E-2_wp,-6.93201005060526E-2_wp, & - & 0.16161438132489E+0_wp,-8.53298056844963E-2_wp,-7.28764536006634E-2_wp, & - & 0.17055907439056E+0_wp, 0.17070980395417E+0_wp,-7.04067235322931E-2_wp, & - &-7.59964390504423E-2_wp, 0.16964839407562E+0_wp,-6.20585040406314E-2_wp, & - &-7.29250708812517E-2_wp, 8.64174740477892E-2_wp, 0.10406729706244E+0_wp, & - & 8.62223301936871E-2_wp, 0.11318668876957E+0_wp, 8.39374413133319E-2_wp, & - & 9.08063716407997E-2_wp, 9.33750029719196E-2_wp, 9.02414021711847E-2_wp, & - & 8.52471706343666E-2_wp, 9.46559327232836E-2_wp, 8.25241730550529E-2_wp, & - & 0.10241788528707E+0_wp, 0.10484272561566E+0_wp, 0.10417532504838E+0_wp, & - & 8.96531455310284E-2_wp, 9.68902639794006E-2_wp] - real(wp),parameter :: atomicHardness(1, 3) = reshape([& - & 0.583349_wp, 0.479988_wp, 0.470099_wp], [1, 3]) - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TKlopmanOhno) :: coulomb - - integer :: ii, jj - logical :: fail - real(wp) :: energy, sigma(3, 3) - real(wp) :: er, el, eps(3, 3) - real(wp), parameter :: step = 1.0e-5_wp, step2 = 0.5_wp/step - real(wp), parameter :: unity(3, 3) = reshape(& - & [1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp], & - & [3, 3]) - real(wp), allocatable :: gradient(:, :) - real(wp), allocatable :: jmat(:, :) - real(wp), allocatable :: shift(:) - real(wp), allocatable :: djdr(:, :, :) - real(wp), allocatable :: djdtr(:, :) - real(wp), allocatable :: djdL(:, :, :) - - call init(env) - call init(mol, at, xyz, lattice=lattice) - call init(coulomb, env, mol, gamAverage%harmonic, atomicHardness, 2.0_wp, & - & tolerance=1.0e-8_wp) - - call assert_close(coulomb%rCutoff, 18.11939328_wp, thr) - call assert_close(coulomb%gCutoff, 1.4680064_wp, thr) - call assert_close(coulomb%alpha, 0.2097152_wp, thr) - - allocate(shift(nat)) - allocate(jMat(nat, nat)) - allocate(gradient(3, nat)) - allocate(djdr(3, nat, nat)) - allocate(djdtr(3, nat)) - allocate(djdL(3, 3, nat)) - - call coulomb%getCoulombMatrix(mol, jmat) - - do ii = 1, nat - do jj = 1, ii-1 - call assert_close(jmat(jj,ii), jmat(ii,jj), thr) - end do - end do - call assert_close(jmat( 1, 3),-0.26692685831907E-01_wp, thr) - call assert_close(jmat( 2, 3),-0.68773950642218E-01_wp, thr) - call assert_close(jmat( 4, 6),-0.38988468002079E-01_wp, thr) - call assert_close(jmat( 3,10),-0.23000529589385E-01_wp, thr) - call assert_close(jmat( 6, 3),-0.51594544630953E-01_wp, thr) - call assert_close(jmat( 7,18), 0.41437913557408E-02_wp, thr) - call assert_close(jmat(12,20),-0.64306568194767E-01_wp, thr) - - shift(:) = matmul(jmat, charges) - energy = 0.5_wp*dot_product(charges, shift) - call assert_close(energy, 0.10334568151034_wp, thr) - - call coulomb%getCoulombDerivs(mol, charges, djdr, djdtr, djdL) - call contract(djdr, charges, gradient) - call contract(djdL, charges, sigma) - - if (afail > 0) call terminate(afail) - - ! check numerical gradient - do ii = 1, nat, 5 - do jj = 1, 3 - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - er = 0.5_wp*dot_product(charges, shift) - mol%xyz(jj, ii) = mol%xyz(jj, ii) - 2*step - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - el = 0.5_wp*dot_product(charges, shift) - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call assert_close(gradient(jj, ii), (er - el)*step2, thr) - end do - end do - - if (afail > 0) call terminate(afail) - - ! check numerical strain derivatives - eps = unity - do ii = 1, 3 - do jj = 1, ii - eps(jj, ii) = eps(jj, ii) + step - mol%lattice(:, :) = matmul(eps, lattice) - mol%xyz(:, :) = matmul(eps, xyz) - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - er = 0.5_wp*dot_product(charges, shift) - - eps(jj, ii) = eps(jj, ii) - 2*step - mol%lattice(:, :) = matmul(eps, lattice) - mol%xyz(:, :) = matmul(eps, xyz) - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - el = 0.5_wp*dot_product(charges, shift) - - eps(jj, ii) = eps(jj, ii) + step - - call assert_close(sigma(jj, ii), (er - el)*step2, thr) - end do - end do - - ! reset and try another shape - call init(coulomb, env, mol, gamAverage%geometric, atomicHardness, 3.0_wp, & - & tolerance=1.0e-8_wp) - - call coulomb%getCoulombMatrix(mol, jmat) - - do ii = 1, nat - do jj = 1, ii-1 - call assert_close(jmat(jj,ii), jmat(ii,jj), thr) - end do - end do - call assert_close(jmat( 1, 3),-0.13464382457757E-01_wp, thr) - call assert_close(jmat( 2, 3),-0.60078828891465E-01_wp, thr) - call assert_close(jmat( 4, 6),-0.24046964967552E-01_wp, thr) - call assert_close(jmat( 3,10),-0.60407457734382E-02_wp, thr) - call assert_close(jmat( 6, 3),-0.38251294880785E-01_wp, thr) - call assert_close(jmat( 7,18), 0.32150302911807E-01_wp, thr) - call assert_close(jmat(12,20),-0.50061175269104E-01_wp, thr) - - shift(:) = matmul(jmat, charges) - energy = 0.5_wp*dot_product(charges, shift) - call assert_close(energy, 0.86046710402599E-01_wp, thr) - - call terminate(afail) -end subroutine test_coulomb_gfn1_pbc3d - - -subroutine test_coulomb_gfn2_cluster - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_mctc_la, only : contract - use xtb_type_environment - use xtb_coulomb_klopmanohno - use xtb_type_molecule - implicit none - real(wp), parameter :: thr = 1.0e-10_wp - integer, parameter :: nat = 24 - integer, parameter :: at(nat) = [6,7,6,7,6,6,6,8,7,6,8,7,6,6, & - & 1,1,1,1,1,1,1,1,1,1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[ 2.02799738646442_wp, 0.09231312124713_wp, -0.14310895950963_wp, & - & 4.75011007621000_wp, 0.02373496014051_wp, -0.14324124033844_wp, & - & 6.33434307654413_wp, 2.07098865582721_wp, -0.14235306905930_wp, & - & 8.72860718071825_wp, 1.38002919517619_wp, -0.14265542523943_wp, & - & 8.65318821103610_wp, -1.19324866489847_wp, -0.14231527453678_wp, & - & 6.23857175648671_wp, -2.08353643730276_wp, -0.14218299370797_wp, & - & 5.63266886875962_wp, -4.69950321056008_wp, -0.13940509630299_wp, & - & 3.44931709749015_wp, -5.48092386085491_wp, -0.14318454855466_wp, & - & 7.77508917214346_wp, -6.24427872938674_wp, -0.13107140408805_wp, & - & 10.30229550927022_wp, -5.39739796609292_wp, -0.13672168520430_wp, & - & 12.07410272485492_wp, -6.91573621641911_wp, -0.13666499342053_wp, & - & 10.70038521493902_wp, -2.79078533715849_wp, -0.14148379504141_wp, & - & 13.24597858727017_wp, -1.76969072232377_wp, -0.14218299370797_wp, & - & 7.40891694074004_wp, -8.95905928176407_wp, -0.11636933482904_wp, & - & 1.38702118184179_wp, 2.05575746325296_wp, -0.14178615122154_wp, & - & 1.34622199478497_wp, -0.86356704498496_wp, 1.55590600570783_wp, & - & 1.34624089204623_wp, -0.86133716815647_wp, -1.84340893849267_wp, & - & 5.65596919189118_wp, 4.00172183859480_wp, -0.14131371969009_wp, & - & 14.67430918222276_wp, -3.26230980007732_wp, -0.14344911021228_wp, & - & 13.50897177220290_wp, -0.60815166181684_wp, 1.54898960808727_wp, & - & 13.50780014200488_wp, -0.60614855212345_wp, -1.83214617078268_wp, & - & 5.41408424778406_wp, -9.49239668625902_wp, -0.11022772492007_wp, & - & 8.31919801555568_wp, -9.74947502841788_wp, 1.56539243085954_wp, & - & 8.31511620712388_wp, -9.76854236502758_wp, -1.79108242206824_wp],& - & shape(xyz)) - integer, parameter :: nsh = 38 - integer, parameter :: nshell(4) = [2, 2, 2, 1] - real(wp), parameter :: charges(nat) = [& - &-0.05476196_wp, 0.00248420_wp, 0.08809027_wp,-0.28313223_wp, 0.12260575_wp, & - &-0.04041664_wp, 0.26374283_wp,-0.43589031_wp,-0.11704515_wp, 0.31376962_wp, & - &-0.44064154_wp,-0.07607650_wp,-0.05087676_wp,-0.04160170_wp, 0.06582772_wp, & - & 0.08200852_wp, 0.08188349_wp, 0.05475583_wp, 0.09364446_wp, 0.07149007_wp, & - & 0.07154523_wp, 0.09011030_wp, 0.06924195_wp, 0.06924253_wp] - real(wp), parameter :: shellCharges(nsh) = [& - &-0.03587416_wp,-0.01858174_wp, 0.27383743_wp,-0.27841269_wp, & - &-0.07642190_wp, 0.16034079_wp, 0.02101744_wp,-0.29972495_wp, & - &-0.04569512_wp, 0.16484435_wp,-0.04778340_wp, 0.02157296_wp, & - &-0.02744706_wp, 0.28860665_wp, 0.25700597_wp,-0.69772420_wp, & - & 0.24467004_wp,-0.35271751_wp,-0.02181401_wp, 0.32593100_wp, & - & 0.25819509_wp,-0.69903269_wp, 0.27169266_wp,-0.34626972_wp, & - &-0.03452070_wp,-0.01338789_wp,-0.02989810_wp,-0.00748430_wp, & - & 0.06457802_wp, 0.08293905_wp, 0.08296802_wp, 0.05698136_wp, & - & 0.09025556_wp, 0.07152988_wp, 0.07159003_wp, 0.08590674_wp, & - & 0.06906357_wp, 0.06926350_wp] - real(wp), parameter :: atomicHardness(1, 4) = reshape([& - & 0.538015_wp, 0.461493_wp, 0.451896_wp, 0.405771_wp], [1, 4]) - real(wp), parameter :: shellHardness(2, 4) = reshape([& - & 0.538015_wp, 0.5948486449370_wp, 0.461493_wp, 0.5152519503756_wp, & - & 0.451896_wp, 0.5195457349920_wp, 0.405771_wp, 0.0_wp], [2, 4]) - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TKlopmanOhno) :: coulomb - - integer :: ii, jj - logical :: fail - real(wp) :: energy, sigma(3, 3) - real(wp) :: er, el, eps(3, 3) - real(wp), parameter :: step = 1.0e-5_wp, step2 = 0.5_wp/step - real(wp), parameter :: unity(3, 3) = reshape(& - & [1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp], & - & [3, 3]) - real(wp), allocatable :: gradient(:, :) - real(wp), allocatable :: jmat(:, :) - real(wp), allocatable :: shift(:) - real(wp), allocatable :: djdr(:, :, :) - real(wp), allocatable :: djdtr(:, :) - real(wp), allocatable :: djdL(:, :, :) - - call init(env) - call init(mol, at, xyz) - call init(coulomb, env, mol, gamAverage%geometric, atomicHardness, 2.0_wp) - - allocate(shift(nat)) - allocate(jMat(nat, nat)) - allocate(gradient(3, nat)) - allocate(djdr(3, nat, nat)) - allocate(djdtr(3, nat)) - allocate(djdL(3, 3, nat)) - - call coulomb%getCoulombMatrix(mol, jmat) - - do ii = 1, nat - call assert_close(jmat(ii,ii), atomicHardness(1, mol%id(ii)), thr) - do jj = 1, ii-1 - call assert_close(jmat(jj,ii), jmat(ii,jj), thr) - end do - end do - - call assert_close(jmat( 1, 3), 0.19643947717683_wp, thr) - call assert_close(jmat( 2, 3), 0.30530133574756_wp, thr) - call assert_close(jmat( 4, 6), 0.21212302738038_wp, thr) - call assert_close(jmat( 3,10), 0.11548839173240_wp, thr) - call assert_close(jmat( 6, 3), 0.21966640779889_wp, thr) - call assert_close(jmat( 7,18), 0.11159957571378_wp, thr) - call assert_close(jmat(12,20), 0.21900194564411_wp, thr) - - shift(:) = matmul(jmat, charges) - energy = 0.5_wp*dot_product(charges, shift) - call assert_close(energy, 0.54562180505117E-01_wp, thr) - - call coulomb%getCoulombDerivs(mol, charges, djdr, djdtr, djdL) - call contract(djdr, charges, gradient) - call contract(djdL, charges, sigma) - - ! check numerical gradient - do ii = 1, nat - do jj = 1, 3 - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - er = 0.5_wp*dot_product(charges, shift) - mol%xyz(jj, ii) = mol%xyz(jj, ii) - 2*step - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - el = 0.5_wp*dot_product(charges, shift) - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call assert_close(gradient(jj, ii), (er - el)*step2, thr) - end do - end do - - ! check numerical strain derivatives - eps = unity - do ii = 1, 3 - do jj = 1, ii - eps(jj, ii) = eps(jj, ii) + step - mol%xyz(:, :) = matmul(eps, xyz) - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - er = 0.5_wp*dot_product(charges, shift) - - eps(jj, ii) = eps(jj, ii) - 2*step - mol%xyz(:, :) = matmul(eps, xyz) - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - el = 0.5_wp*dot_product(charges, shift) - - eps(jj, ii) = eps(jj, ii) + step - - call assert_close(sigma(jj, ii), (er - el)*step2, thr) - end do - end do - - ! Reset - deallocate(shift, jMat, djdr, djdtr, djdL) - allocate(shift(nsh)) - allocate(jMat(nsh, nsh)) - allocate(djdr(3, nat, nsh)) - allocate(djdtr(3, nsh)) - allocate(djdL(3, 3, nsh)) - - ! Second run now for shellwise electrostatics - call init(mol, at, xyz) - call init(coulomb, env, mol, gamAverage%arithmetic, shellHardness, 2.0_wp, & - & nshell=nshell) - - call coulomb%getCoulombMatrix(mol, jmat) - - do ii = 1, 14, 2 - jj = ii/2+1 - call assert_close(jmat(ii,ii), shellHardness(1, mol%id(jj)), thr) - call assert_close(jmat(ii+1,ii+1), shellHardness(2, mol%id(jj)), thr) - end do - do ii = 1, nsh - do jj = 1, ii-1 - call assert_close(jmat(jj,ii), jmat(ii,jj), thr) - end do - end do - - call assert_close(jmat( 1, 3), 0.29593390363812_wp, thr) - call assert_close(jmat( 2, 3), 0.30152111619404_wp, thr) - call assert_close(jmat( 4, 6), 0.31707000700913_wp, thr) - call assert_close(jmat( 3,10), 0.22194971747742_wp, thr) - call assert_close(jmat( 6, 3), 0.31180455546450_wp, thr) - call assert_close(jmat( 7,18), 0.12575667968267_wp, thr) - call assert_close(jmat(12,20), 0.18160321973606_wp, thr) - - shift(:) = matmul(jmat, shellCharges) - energy = 0.5_wp*dot_product(shellCharges, shift) - call assert_close(energy, 0.76930095102192E-01_wp, thr) - - call coulomb%getCoulombDerivs(mol, shellCharges, djdr, djdtr, djdL) - call contract(djdr, shellCharges, gradient) - call contract(djdL, shellCharges, sigma) - - ! check numerical gradient - do ii = 1, nat - do jj = 1, 3 - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, shellCharges) - er = 0.5_wp*dot_product(shellCharges, shift) - mol%xyz(jj, ii) = mol%xyz(jj, ii) - 2*step - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, shellCharges) - el = 0.5_wp*dot_product(shellCharges, shift) - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call assert_close(gradient(jj, ii), (er - el)*step2, thr) - end do - end do - - ! check numerical strain derivatives - eps = unity - do ii = 1, 3 - do jj = 1, ii - eps(jj, ii) = eps(jj, ii) + step - mol%xyz(:, :) = matmul(eps, xyz) - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, shellCharges) - er = 0.5_wp*dot_product(shellCharges, shift) - - eps(jj, ii) = eps(jj, ii) - 2*step - mol%xyz(:, :) = matmul(eps, xyz) - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, shellCharges) - el = 0.5_wp*dot_product(shellCharges, shift) - - eps(jj, ii) = eps(jj, ii) + step - - call assert_close(sigma(jj, ii), (er - el)*step2, thr) - end do - end do - - call terminate(afail) -end subroutine test_coulomb_gfn2_cluster - -subroutine test_coulomb_gfn2_pbc3d - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_mctc_constants, only : pi, sqrtpi - use xtb_mctc_convert - use xtb_mctc_la, only : contract - use xtb_type_environment - use xtb_coulomb_klopmanohno - use xtb_type_molecule - implicit none - - real(wp),parameter :: thr = 1.0e-9_wp - integer, parameter :: nat = 32 - integer, parameter :: nsh = 48 - integer, parameter :: at(nat) = [8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & - & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[4.5853168464880421_wp, 4.9392326929575878_wp, 4.1894081210748118_wp, & - & 5.8862267152491423_wp, 1.1425258978245871_wp, 6.5015058204768126_wp, & - & 1.4284279616220412_wp, 4.6017511285540875_wp, 3.1465884436348119_wp, & - & 2.3323404704521411_wp, 1.4471801154820869_wp, 0.7121932185858125_wp, & - & 4.7333543155561415_wp, 2.7747291872305868_wp, 3.1951352976178122_wp, & - & 5.6617754419101418_wp, 2.2133191164485870_wp, 2.1235404838618126_wp, & - & 5.3107598618381422_wp, 2.6902988056185868_wp, 0.7384466319968125_wp, & - & 4.4947071071761426_wp, 3.9530790692635867_wp, 0.6801776747598124_wp, & - & 4.8005171923760424_wp, 4.9185102874975870_wp, 1.8186363449528122_wp, & - & 4.6951362687070421_wp, 4.2781752812835867_wp, 3.1816411821728123_wp, & - & 1.3838574419160412_wp, 5.2817805008910863_wp, 4.1482702947948136_wp, & - & 1.0268974195990415_wp, 4.7234752637800881_wp, 5.4989995400388123_wp, & - & 2.0852659694760409_wp, 5.0956317453800875_wp, 6.5351699846458127_wp, & - & 2.3344644666691412_wp, -0.0736561690909131_wp, 6.4245628001158135_wp, & - & 2.4894017448231409_wp, 0.6213510313930869_wp, 5.0967297417158131_wp, & - & 1.5745272273791413_wp, 0.1243470825760870_wp, 3.9731040773988129_wp, & - & 5.8221065925130420_wp, 5.3013563342055878_wp, 1.7264876737078123_wp, & - & 3.4487807319551416_wp, 3.6355832152975864_wp, 0.7429568016758125_wp, & - & 4.8499393376520423_wp, 3.4713855169305874_wp, 6.4691872586348129_wp, & - & 0.2495364434351412_wp, 2.4795455690160870_wp, 2.1043557230378123_wp, & - & 5.6691068338331423_wp, 1.1234174220755870_wp, 2.1414388326468128_wp, & - & 3.7072009289431418_wp, 2.4357632918535872_wp, 3.0094700999208119_wp, & - & 4.1414520030430415_wp, 5.7877262477775879_wp, 1.7803680119358125_wp, & - & 5.0142851411171421_wp, 2.4165926460955873_wp, 4.1857610486448129_wp, & - & 3.0280930003030413_wp, 4.6201081184690871_wp, 6.2533190952188136_wp, & - & 0.5863628696651412_wp, 0.5757236365910867_wp, 4.1021714214668128_wp, & - & 2.3776130524831411_wp, 1.6969724987740866_wp, 5.2327688986668139_wp, & - & 1.9486148363011413_wp, 0.4390675147070869_wp, 2.9999022491838123_wp, & - & 3.5312997625581413_wp, 0.4467415528495868_wp, 4.8114121395028135_wp, & - & 6.5089895990100421_wp, 5.2100409408535882_wp, 6.0066553789008132_wp, & - & 0.9001165013630412_wp, 3.6420787128610868_wp, 5.4413106648508132_wp, & - & 1.6012116650460413_wp, 5.6845471271780879_wp, 0.7675566847298124_wp], & - & shape(xyz)) * aatoau - real(wp),parameter :: lattice(3,3) = reshape(& - &[6.4411018522600_wp, 0.0492571261505_wp, 0.2192046129910_wp, & - & 0.0462076831749_wp, 6.6435057067500_wp, 0.1670513770770_wp, & - & 0.2262248220170_wp, -0.9573234940220_wp, 6.7608039126200_wp], & - & shape(lattice)) * aatoau - real(wp),parameter :: charges(nat) = [& - &-0.40074825616499E+0_wp,-0.39675916994874E+0_wp,-0.39566141463345E+0_wp, & - &-0.40205336237269E+0_wp,-7.70569833745062E-2_wp,-6.93201005060526E-2_wp, & - & 0.16161438132489E+0_wp,-8.53298056844963E-2_wp,-7.28764536006634E-2_wp, & - & 0.17055907439056E+0_wp, 0.17070980395417E+0_wp,-7.04067235322931E-2_wp, & - &-7.59964390504423E-2_wp, 0.16964839407562E+0_wp,-6.20585040406314E-2_wp, & - &-7.29250708812517E-2_wp, 8.64174740477892E-2_wp, 0.10406729706244E+0_wp, & - & 8.62223301936871E-2_wp, 0.11318668876957E+0_wp, 8.39374413133319E-2_wp, & - & 9.08063716407997E-2_wp, 9.33750029719196E-2_wp, 9.02414021711847E-2_wp, & - & 8.52471706343666E-2_wp, 9.46559327232836E-2_wp, 8.25241730550529E-2_wp, & - & 0.10241788528707E+0_wp, 0.10484272561566E+0_wp, 0.10417532504838E+0_wp, & - & 8.96531455310284E-2_wp, 9.68902639794006E-2_wp] - real(wp),parameter :: shellCharges(nsh) = [& - & 2.548824270679E-01_wp, -6.417655149522E-01_wp, 2.550635758392E-01_wp, & - &-6.396203663170E-01_wp, 2.532654296214E-01_wp, -6.361388572143E-01_wp, & - & 2.540628366400E-01_wp, -6.399929765001E-01_wp, -4.278481458258E-02_wp, & - &-4.516926912533E-02_wp, -4.246973895241E-02_wp, -4.510205724522E-02_wp, & - &-7.814112584798E-02_wp, 3.246268964607E-01_wp, -4.508032230865E-02_wp, & - &-4.909932323115E-02_wp, -4.266711021723E-02_wp, -4.507074501219E-02_wp, & - &-7.801055759726E-02_wp, 3.277862846551E-01_wp, -7.706736816894E-02_wp, & - & 3.274667529347E-01_wp, -4.274056057957E-02_wp, -4.198972178466E-02_wp, & - &-4.402591663970E-02_wp, -4.284660977700E-02_wp, -7.796687803440E-02_wp, & - & 3.284463358790E-01_wp, -4.319146370456E-02_wp, -3.898718552660E-02_wp, & - &-4.414934521005E-02_wp, -4.299559035202E-02_wp, 8.243712818772E-02_wp, & - & 9.197499978461E-02_wp, 6.661156570939E-02_wp, 9.654423384175E-02_wp, & - & 7.038786665539E-02_wp, 8.271657181661E-02_wp, 7.609575142603E-02_wp, & - & 6.807174316298E-02_wp, 8.294849862734E-02_wp, 8.523505177342E-02_wp, & - & 6.304638754319E-02_wp, 6.764681513028E-02_wp, 9.295478478980E-02_wp, & - & 8.550915995666E-02_wp, 6.157630928522E-02_wp, 6.771601209250E-02_wp] - integer, parameter :: nshell(3) = [2, 2, 1] - real(wp), parameter :: shellHardness(2, 3) = reshape([& - & 0.451896_wp, 0.5195457349920_wp, 0.538015_wp, 0.5948486449370_wp, & - & 0.405771_wp, 0.0_wp], [2, 3]) - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TKlopmanOhno) :: coulomb - - integer :: ii, jj - logical :: fail - real(wp) :: energy, sigma(3, 3) - real(wp) :: er, el, eps(3, 3) - real(wp), parameter :: step = 1.0e-5_wp, step2 = 0.5_wp/step - real(wp), parameter :: unity(3, 3) = reshape(& - & [1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp], & - & [3, 3]) - real(wp), allocatable :: gradient(:, :) - real(wp), allocatable :: jmat(:, :) - real(wp), allocatable :: shift(:) - real(wp), allocatable :: djdr(:, :, :) - real(wp), allocatable :: djdtr(:, :) - real(wp), allocatable :: djdL(:, :, :) - - call init(env) - call init(mol, at, xyz, lattice=lattice) - call init(coulomb, env, mol, gamAverage%arithmetic, shellHardness, 2.0_wp, & - & nshell=nshell) - - call assert_close(coulomb%rCutoff, 18.11939328_wp, thr) - call assert_close(coulomb%gCutoff, 1.4680064_wp, thr) - call assert_close(coulomb%alpha, 0.2097152_wp, thr) - - allocate(shift(nsh)) - allocate(jMat(nsh, nsh)) - allocate(gradient(3, nat)) - allocate(djdr(3, nat, nsh)) - allocate(djdtr(3, nsh)) - allocate(djdL(3, 3, nsh)) - - call coulomb%getCoulombMatrix(mol, jmat) - - do ii = 1, nsh - do jj = 1, ii-1 - call assert_close(jmat(jj,ii), jmat(ii,jj), thr) - end do - end do - - call assert_close(jmat( 1, 3), -0.65948223431173E-01_wp, thr) - call assert_close(jmat( 2, 3), -0.63531253417773E-01_wp, thr) - call assert_close(jmat( 4, 6), -0.71249446497053E-01_wp, thr) - call assert_close(jmat( 3,10), -0.47826859938370E-01_wp, thr) - call assert_close(jmat( 6, 3), -0.72960918626276E-01_wp, thr) - call assert_close(jmat( 7,18), -0.57502477782259E-01_wp, thr) - call assert_close(jmat(12,20), -0.13191548797843E-01_wp, thr) - - shift(:) = matmul(jmat, shellCharges) - energy = 0.5_wp*dot_product(shellCharges, shift) - call assert_close(energy, 0.93929971020624E-01_wp, thr) - - call coulomb%getCoulombDerivs(mol, shellCharges, djdr, djdtr, djdL) - call contract(djdr, shellCharges, gradient) - call contract(djdL, shellCharges, sigma) - - if (afail > 0) call terminate(afail) - - ! check numerical gradient - do ii = 1, nat, 5 - do jj = 1, 3 - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, shellCharges) - er = 0.5_wp*dot_product(shellCharges, shift) - mol%xyz(jj, ii) = mol%xyz(jj, ii) - 2*step - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, shellCharges) - el = 0.5_wp*dot_product(shellCharges, shift) - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call assert_close(gradient(jj, ii), (er - el)*step2, thr) - end do - end do - - if (afail > 0) call terminate(afail) - - ! check numerical strain derivatives - eps = unity - do ii = 1, 3 - do jj = 1, ii - eps(jj, ii) = eps(jj, ii) + step - mol%lattice(:, :) = matmul(eps, lattice) - mol%xyz(:, :) = matmul(eps, xyz) - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, shellCharges) - er = 0.5_wp*dot_product(shellCharges, shift) - - eps(jj, ii) = eps(jj, ii) - 2*step - mol%lattice(:, :) = matmul(eps, lattice) - mol%xyz(:, :) = matmul(eps, xyz) - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, shellCharges) - el = 0.5_wp*dot_product(shellCharges, shift) - - eps(jj, ii) = eps(jj, ii) + step - - call assert_close(sigma(jj, ii), (er - el)*step2, thr) - end do - end do - - call terminate(afail) -end subroutine test_coulomb_gfn2_pbc3d - - -subroutine test_coulomb_gaussian_cluster - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_mctc_constants, only : sqrtpi - use xtb_mctc_la, only : contract - use xtb_coulomb_gaussian - use xtb_type_environment - use xtb_type_molecule - implicit none - real(wp), parameter :: thr = 1.0e-10_wp - integer, parameter :: nat = 24 - integer, parameter :: at(nat) = [6,7,6,7,6,6,6,8,7,6,8,7,6,6, & - & 1,1,1,1,1,1,1,1,1,1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[ 2.02799738646442_wp, 0.09231312124713_wp, -0.14310895950963_wp, & - & 4.75011007621000_wp, 0.02373496014051_wp, -0.14324124033844_wp, & - & 6.33434307654413_wp, 2.07098865582721_wp, -0.14235306905930_wp, & - & 8.72860718071825_wp, 1.38002919517619_wp, -0.14265542523943_wp, & - & 8.65318821103610_wp, -1.19324866489847_wp, -0.14231527453678_wp, & - & 6.23857175648671_wp, -2.08353643730276_wp, -0.14218299370797_wp, & - & 5.63266886875962_wp, -4.69950321056008_wp, -0.13940509630299_wp, & - & 3.44931709749015_wp, -5.48092386085491_wp, -0.14318454855466_wp, & - & 7.77508917214346_wp, -6.24427872938674_wp, -0.13107140408805_wp, & - & 10.30229550927022_wp, -5.39739796609292_wp, -0.13672168520430_wp, & - & 12.07410272485492_wp, -6.91573621641911_wp, -0.13666499342053_wp, & - & 10.70038521493902_wp, -2.79078533715849_wp, -0.14148379504141_wp, & - & 13.24597858727017_wp, -1.76969072232377_wp, -0.14218299370797_wp, & - & 7.40891694074004_wp, -8.95905928176407_wp, -0.11636933482904_wp, & - & 1.38702118184179_wp, 2.05575746325296_wp, -0.14178615122154_wp, & - & 1.34622199478497_wp, -0.86356704498496_wp, 1.55590600570783_wp, & - & 1.34624089204623_wp, -0.86133716815647_wp, -1.84340893849267_wp, & - & 5.65596919189118_wp, 4.00172183859480_wp, -0.14131371969009_wp, & - & 14.67430918222276_wp, -3.26230980007732_wp, -0.14344911021228_wp, & - & 13.50897177220290_wp, -0.60815166181684_wp, 1.54898960808727_wp, & - & 13.50780014200488_wp, -0.60614855212345_wp, -1.83214617078268_wp, & - & 5.41408424778406_wp, -9.49239668625902_wp, -0.11022772492007_wp, & - & 8.31919801555568_wp, -9.74947502841788_wp, 1.56539243085954_wp, & - & 8.31511620712388_wp, -9.76854236502758_wp, -1.79108242206824_wp],& - & shape(xyz)) - real(wp), parameter :: charges(nat) = [& - &-0.05476196_wp, 0.00248420_wp, 0.08809027_wp,-0.28313223_wp, 0.12260575_wp, & - &-0.04041664_wp, 0.26374283_wp,-0.43589031_wp,-0.11704515_wp, 0.31376962_wp, & - &-0.44064154_wp,-0.07607650_wp,-0.05087676_wp,-0.04160170_wp, 0.06582772_wp, & - & 0.08200852_wp, 0.08188349_wp, 0.05475583_wp, 0.09364446_wp, 0.07149007_wp, & - & 0.07154523_wp, 0.09011030_wp, 0.06924195_wp, 0.06924253_wp] - real(wp), parameter :: rad(1, 4) = reshape([& - & 1.88862966_wp, 1.32250290_wp, 1.23166285_wp, 0.55159092_wp], [1, 4]) - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TGaussianSmeared) :: coulomb - - integer :: ii, jj - logical :: fail - real(wp) :: energy, sigma(3, 3) - real(wp) :: er, el, eps(3, 3) - real(wp), parameter :: step = 1.0e-5_wp, step2 = 0.5_wp/step - real(wp), parameter :: unity(3, 3) = reshape(& - & [1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp], & - & [3, 3]) - real(wp), allocatable :: gradient(:, :) - real(wp), allocatable :: jmat(:, :) - real(wp), allocatable :: shift(:) - real(wp), allocatable :: djdr(:, :, :) - real(wp), allocatable :: djdtr(:, :) - real(wp), allocatable :: djdL(:, :, :) - - call init(env) - call init(mol, at, xyz) - call init(coulomb, env, mol, rad) - - allocate(shift(nat)) - allocate(jMat(nat, nat)) - allocate(gradient(3, nat)) - allocate(djdr(3, nat, nat)) - allocate(djdtr(3, nat)) - allocate(djdL(3, 3, nat)) - - call coulomb%getCoulombMatrix(mol, jmat) - - do ii = 1, nat - call assert_close(jmat(ii,ii), sqrt(2.0_wp)/sqrtpi/rad(1, mol%id(ii)), thr) - do jj = 1, ii-1 - call assert_close(jmat(jj,ii), jmat(ii,jj), thr) - end do - end do - - call assert_close(jmat( 1, 3), 0.20845479968556_wp, thr) - call assert_close(jmat( 2, 3), 0.34290971840222_wp, thr) - call assert_close(jmat( 4, 6), 0.23234316136565_wp, thr) - call assert_close(jmat( 3,10), 0.11824383006732_wp, thr) - call assert_close(jmat( 6, 3), 0.23395190326154_wp, thr) - call assert_close(jmat( 7,18), 0.11492593106728_wp, thr) - call assert_close(jmat(12,20), 0.25389462706068_wp, thr) - - shift(:) = matmul(jmat, charges) - energy = 0.5_wp*dot_product(charges, shift) - call assert_close(energy, 0.10159878036650_wp, thr) - - call coulomb%getCoulombDerivs(mol, charges, djdr, djdtr, djdL) - call contract(djdr, charges, gradient) - call contract(djdL, charges, sigma) - - ! check numerical gradient - do ii = 1, nat - do jj = 1, 3 - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - er = 0.5_wp*dot_product(charges, shift) - mol%xyz(jj, ii) = mol%xyz(jj, ii) - 2*step - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - el = 0.5_wp*dot_product(charges, shift) - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call assert_close(gradient(jj, ii), (er - el)*step2, thr) - end do - end do - - ! check numerical strain derivatives - eps = unity - do ii = 1, 3 - do jj = 1, ii - eps(jj, ii) = eps(jj, ii) + step - mol%xyz(:, :) = matmul(eps, xyz) - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - er = 0.5_wp*dot_product(charges, shift) - - eps(jj, ii) = eps(jj, ii) - 2*step - mol%xyz(:, :) = matmul(eps, xyz) - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - el = 0.5_wp*dot_product(charges, shift) - - eps(jj, ii) = eps(jj, ii) + step - - call assert_close(sigma(jj, ii), (er - el)*step2, thr) - end do - end do - - call terminate(afail) -end subroutine test_coulomb_gaussian_cluster - - -subroutine test_coulomb_gaussian_pbc3d - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_mctc_constants, only : pi, sqrtpi - use xtb_mctc_convert - use xtb_mctc_la, only : contract - use xtb_coulomb_gaussian - use xtb_type_environment - use xtb_type_molecule - implicit none - - real(wp),parameter :: thr = 1.0e-9_wp - integer, parameter :: nat = 32 - integer, parameter :: at(nat) = [8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & - & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[4.5853168464880421_wp, 4.9392326929575878_wp, 4.1894081210748118_wp, & - & 5.8862267152491423_wp, 1.1425258978245871_wp, 6.5015058204768126_wp, & - & 1.4284279616220412_wp, 4.6017511285540875_wp, 3.1465884436348119_wp, & - & 2.3323404704521411_wp, 1.4471801154820869_wp, 0.7121932185858125_wp, & - & 4.7333543155561415_wp, 2.7747291872305868_wp, 3.1951352976178122_wp, & - & 5.6617754419101418_wp, 2.2133191164485870_wp, 2.1235404838618126_wp, & - & 5.3107598618381422_wp, 2.6902988056185868_wp, 0.7384466319968125_wp, & - & 4.4947071071761426_wp, 3.9530790692635867_wp, 0.6801776747598124_wp, & - & 4.8005171923760424_wp, 4.9185102874975870_wp, 1.8186363449528122_wp, & - & 4.6951362687070421_wp, 4.2781752812835867_wp, 3.1816411821728123_wp, & - & 1.3838574419160412_wp, 5.2817805008910863_wp, 4.1482702947948136_wp, & - & 1.0268974195990415_wp, 4.7234752637800881_wp, 5.4989995400388123_wp, & - & 2.0852659694760409_wp, 5.0956317453800875_wp, 6.5351699846458127_wp, & - & 2.3344644666691412_wp, -0.0736561690909131_wp, 6.4245628001158135_wp, & - & 2.4894017448231409_wp, 0.6213510313930869_wp, 5.0967297417158131_wp, & - & 1.5745272273791413_wp, 0.1243470825760870_wp, 3.9731040773988129_wp, & - & 5.8221065925130420_wp, 5.3013563342055878_wp, 1.7264876737078123_wp, & - & 3.4487807319551416_wp, 3.6355832152975864_wp, 0.7429568016758125_wp, & - & 4.8499393376520423_wp, 3.4713855169305874_wp, 6.4691872586348129_wp, & - & 0.2495364434351412_wp, 2.4795455690160870_wp, 2.1043557230378123_wp, & - & 5.6691068338331423_wp, 1.1234174220755870_wp, 2.1414388326468128_wp, & - & 3.7072009289431418_wp, 2.4357632918535872_wp, 3.0094700999208119_wp, & - & 4.1414520030430415_wp, 5.7877262477775879_wp, 1.7803680119358125_wp, & - & 5.0142851411171421_wp, 2.4165926460955873_wp, 4.1857610486448129_wp, & - & 3.0280930003030413_wp, 4.6201081184690871_wp, 6.2533190952188136_wp, & - & 0.5863628696651412_wp, 0.5757236365910867_wp, 4.1021714214668128_wp, & - & 2.3776130524831411_wp, 1.6969724987740866_wp, 5.2327688986668139_wp, & - & 1.9486148363011413_wp, 0.4390675147070869_wp, 2.9999022491838123_wp, & - & 3.5312997625581413_wp, 0.4467415528495868_wp, 4.8114121395028135_wp, & - & 6.5089895990100421_wp, 5.2100409408535882_wp, 6.0066553789008132_wp, & - & 0.9001165013630412_wp, 3.6420787128610868_wp, 5.4413106648508132_wp, & - & 1.6012116650460413_wp, 5.6845471271780879_wp, 0.7675566847298124_wp], & - & shape(xyz)) * aatoau - real(wp),parameter :: lattice(3,3) = reshape(& - &[6.4411018522600_wp, 0.0492571261505_wp, 0.2192046129910_wp, & - & 0.0462076831749_wp, 6.6435057067500_wp, 0.1670513770770_wp, & - & 0.2262248220170_wp, -0.9573234940220_wp, 6.7608039126200_wp], & - & shape(lattice)) * aatoau - real(wp),parameter :: charges(nat) = [& - &-0.40074825616499E+0_wp,-0.39675916994874E+0_wp,-0.39566141463345E+0_wp, & - &-0.40205336237269E+0_wp,-7.70569833745062E-2_wp,-6.93201005060526E-2_wp, & - & 0.16161438132489E+0_wp,-8.53298056844963E-2_wp,-7.28764536006634E-2_wp, & - & 0.17055907439056E+0_wp, 0.17070980395417E+0_wp,-7.04067235322931E-2_wp, & - &-7.59964390504423E-2_wp, 0.16964839407562E+0_wp,-6.20585040406314E-2_wp, & - &-7.29250708812517E-2_wp, 8.64174740477892E-2_wp, 0.10406729706244E+0_wp, & - & 8.62223301936871E-2_wp, 0.11318668876957E+0_wp, 8.39374413133319E-2_wp, & - & 9.08063716407997E-2_wp, 9.33750029719196E-2_wp, 9.02414021711847E-2_wp, & - & 8.52471706343666E-2_wp, 9.46559327232836E-2_wp, 8.25241730550529E-2_wp, & - & 0.10241788528707E+0_wp, 0.10484272561566E+0_wp, 0.10417532504838E+0_wp, & - & 8.96531455310284E-2_wp, 9.68902639794006E-2_wp] - real(wp), parameter :: rad(1, 3) = reshape([& - & 1.23166285_wp, 1.88862966_wp, 0.55159092_wp], [1, 3]) - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TGaussianSmeared) :: coulomb - - integer :: ii, jj - logical :: fail - real(wp) :: energy, sigma(3, 3) - real(wp) :: er, el, eps(3, 3) - real(wp), parameter :: step = 1.0e-5_wp, step2 = 0.5_wp/step - real(wp), parameter :: unity(3, 3) = reshape(& - & [1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp], & - & [3, 3]) - real(wp), allocatable :: gradient(:, :) - real(wp), allocatable :: jmat(:, :) - real(wp), allocatable :: shift(:) - real(wp), allocatable :: djdr(:, :, :) - real(wp), allocatable :: djdtr(:, :) - real(wp), allocatable :: djdL(:, :, :) - - call init(env) - call init(mol, at, xyz, lattice=lattice) - call init(coulomb, env, mol, rad, tolerance=1.0e-8_wp) - - call assert_close(coulomb%rCutoff, 18.11939328_wp, thr) - call assert_close(coulomb%gCutoff, 1.4680064_wp, thr) - call assert_close(coulomb%alpha, 0.2097152_wp, thr) - - allocate(shift(nat)) - allocate(jMat(nat, nat)) - allocate(gradient(3, nat)) - allocate(djdr(3, nat, nat)) - allocate(djdtr(3, nat)) - allocate(djdL(3, 3, nat)) - - call coulomb%getCoulombMatrix(mol, jmat) - - do ii = 1, nat - do jj = 1, ii-1 - call assert_close(jmat(jj,ii), jmat(ii,jj), thr) - end do - end do - call assert_close(jmat( 1, 3),-0.11073244345567E-01_wp, thr) - call assert_close(jmat( 2, 3),-0.59052463388029E-01_wp, thr) - call assert_close(jmat( 4, 6),-0.21273998758336E-01_wp, thr) - call assert_close(jmat( 3,10),-0.24405713033154E-02_wp, thr) - call assert_close(jmat( 6, 3),-0.36042624892326E-01_wp, thr) - call assert_close(jmat( 7,18), 0.43960420991048E-01_wp, thr) - call assert_close(jmat(12,20),-0.47663494495435E-01_wp, thr) - - shift(:) = matmul(jmat, charges) - energy = 0.5_wp*dot_product(charges, shift) - call assert_close(energy, 0.17261986036367_wp, thr) - - call coulomb%getCoulombDerivs(mol, charges, djdr, djdtr, djdL) - call contract(djdr, charges, gradient) - call contract(djdL, charges, sigma) - - ! check numerical gradient - do ii = 1, nat, 5 - do jj = 1, 3 - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - er = 0.5_wp*dot_product(charges, shift) - mol%xyz(jj, ii) = mol%xyz(jj, ii) - 2*step - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - el = 0.5_wp*dot_product(charges, shift) - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call assert_close(gradient(jj, ii), (er - el)*step2, thr) - end do - end do - - ! check numerical strain derivatives - eps = unity - do ii = 1, 3 - do jj = 1, ii - eps(jj, ii) = eps(jj, ii) + step - mol%lattice(:, :) = matmul(eps, lattice) - mol%xyz(:, :) = matmul(eps, xyz) - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - er = 0.5_wp*dot_product(charges, shift) - - eps(jj, ii) = eps(jj, ii) - 2*step - mol%lattice(:, :) = matmul(eps, lattice) - mol%xyz(:, :) = matmul(eps, xyz) - call mol%update - call coulomb%update(env, mol) - call coulomb%getCoulombMatrix(mol, jmat) - shift(:) = matmul(jmat, charges) - el = 0.5_wp*dot_product(charges, shift) - - eps(jj, ii) = eps(jj, ii) + step - - call assert_close(sigma(jj, ii), (er - el)*step2, thr) - end do - end do - - call terminate(afail) -end subroutine test_coulomb_gaussian_pbc3d diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/dftd3.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/dftd3.f90 deleted file mode 100644 index ea7792f..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/dftd3.f90 +++ /dev/null @@ -1,734 +0,0 @@ -subroutine test_dftd3_pbc3d_neighbourlist - use xtb_mctc_accuracy, only : wp - use assertion - - use xtb_mctc_convert, only : aatoau - - use xtb_type_environment, only : TEnvironment, init - use xtb_type_molecule, only : TMolecule, init, len - use xtb_type_neighbourlist, only : TNeighbourList, init - use xtb_type_latticepoint, only : TLatticePoint, init - use xtb_type_param, only : dftd_parameter - - use xtb_disp_coordinationnumber, only : getCoordinationNumber, cnType - use xtb_disp_dftd3, only : d3_gradient - use xtb_disp_dftd3param, only : copy_c6, reference_c6 - - implicit none - - real(wp),parameter :: thr = 1.0e-10_wp - integer, parameter :: nat = 32 - integer, parameter :: at(nat) = [8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & - & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[4.5853168464880421_wp, 4.9392326929575878_wp, 4.1894081210748118_wp, & - & 5.8862267152491423_wp, 1.1425258978245871_wp, 6.5015058204768126_wp, & - & 1.4284279616220412_wp, 4.6017511285540875_wp, 3.1465884436348119_wp, & - & 2.3323404704521411_wp, 1.4471801154820869_wp, 0.7121932185858125_wp, & - & 4.7333543155561415_wp, 2.7747291872305868_wp, 3.1951352976178122_wp, & - & 5.6617754419101418_wp, 2.2133191164485870_wp, 2.1235404838618126_wp, & - & 5.3107598618381422_wp, 2.6902988056185868_wp, 0.7384466319968125_wp, & - & 4.4947071071761426_wp, 3.9530790692635867_wp, 0.6801776747598124_wp, & - & 4.8005171923760424_wp, 4.9185102874975870_wp, 1.8186363449528122_wp, & - & 4.6951362687070421_wp, 4.2781752812835867_wp, 3.1816411821728123_wp, & - & 1.3838574419160412_wp, 5.2817805008910863_wp, 4.1482702947948136_wp, & - & 1.0268974195990415_wp, 4.7234752637800881_wp, 5.4989995400388123_wp, & - & 2.0852659694760409_wp, 5.0956317453800875_wp, 6.5351699846458127_wp, & - & 2.3344644666691412_wp, -0.0736561690909131_wp, 6.4245628001158135_wp, & - & 2.4894017448231409_wp, 0.6213510313930869_wp, 5.0967297417158131_wp, & - & 1.5745272273791413_wp, 0.1243470825760870_wp, 3.9731040773988129_wp, & - & 5.8221065925130420_wp, 5.3013563342055878_wp, 1.7264876737078123_wp, & - & 3.4487807319551416_wp, 3.6355832152975864_wp, 0.7429568016758125_wp, & - & 4.8499393376520423_wp, 3.4713855169305874_wp, 6.4691872586348129_wp, & - & 0.2495364434351412_wp, 2.4795455690160870_wp, 2.1043557230378123_wp, & - & 5.6691068338331423_wp, 1.1234174220755870_wp, 2.1414388326468128_wp, & - & 3.7072009289431418_wp, 2.4357632918535872_wp, 3.0094700999208119_wp, & - & 4.1414520030430415_wp, 5.7877262477775879_wp, 1.7803680119358125_wp, & - & 5.0142851411171421_wp, 2.4165926460955873_wp, 4.1857610486448129_wp, & - & 3.0280930003030413_wp, 4.6201081184690871_wp, 6.2533190952188136_wp, & - & 0.5863628696651412_wp, 0.5757236365910867_wp, 4.1021714214668128_wp, & - & 2.3776130524831411_wp, 1.6969724987740866_wp, 5.2327688986668139_wp, & - & 1.9486148363011413_wp, 0.4390675147070869_wp, 2.9999022491838123_wp, & - & 3.5312997625581413_wp, 0.4467415528495868_wp, 4.8114121395028135_wp, & - & 6.5089895990100421_wp, 5.2100409408535882_wp, 6.0066553789008132_wp, & - & 0.9001165013630412_wp, 3.6420787128610868_wp, 5.4413106648508132_wp, & - & 1.6012116650460413_wp, 5.6845471271780879_wp, 0.7675566847298124_wp], & - & shape(xyz)) * aatoau - real(wp),parameter :: lattice(3,3) = reshape(& - &[6.4411018522600_wp, 0.0492571261505_wp, 0.2192046129910_wp, & - & 0.0462076831749_wp, 6.6435057067500_wp, 0.1670513770770_wp, & - & 0.2262248220170_wp, -0.9573234940220_wp, 6.7608039126200_wp], & - & shape(lattice)) * aatoau - type(dftd_parameter),parameter :: dparam_pbe = dftd_parameter ( & - & s6=1.0_wp, s8=0.95948085_wp, a1=0.38574991_wp, a2=4.80688534_wp, s9=0.0_wp) - - type(TMolecule) :: mol - type(TEnvironment) :: env - type(TLatticePoint) :: latp - type(TNeighbourlist) :: neighList - - integer, allocatable :: neighs(:) - real(wp), allocatable :: trans(:, :) - - integer :: ii, jj - real(wp) :: er, el, eps(3, 3) - real(wp), parameter :: step = 1.0e-5_wp, step2 = 0.5_wp/step - real(wp), parameter :: unity(3, 3) = reshape(& - & [1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp], & - & [3, 3]) - real(wp) :: energy, sigma(3, 3), sdum(3, 3) - real(wp), allocatable :: gradient(:, :), gdum(:, :) - real(wp), allocatable :: cn(:), dcndr(:, :, :), dcndL(:, :, :) - - call init(env) - - call init(mol, at, xyz, lattice=lattice) - - if (.not.allocated(reference_c6)) call copy_c6(reference_c6) - allocate(neighs(nat)) - allocate(cn(nat), dcndr(3, nat, nat), dcndL(3, 3, nat)) - allocate(gradient(3, nat), gdum(3, nat)) - - energy = 0.0_wp - gradient(:, :) = 0.0_wp - sigma(:, :) = 0.0_wp - - call init(latp, env, mol, 60.0_wp) ! Fixed cutoff - call latp%getLatticePoints(trans, 60.0_wp) - call init(neighList, len(mol)) - call neighList%generate(env, mol%xyz, 60.0_wp, trans, .false.) - - call neighlist%getNeighs(neighs, 40.0_wp) - call getCoordinationNumber(mol, neighs, neighList, cnType%exp, & - & cn, dcndr, dcndL) - call neighlist%getNeighs(neighs, 60.0_wp) - call d3_gradient(mol, neighs, neighList, dparam_pbe, 4.0_wp, & - & cn, dcndr, dcndL, energy, gradient, sigma) - - call assert_close(energy, -0.70956131647955E-01_wp, thr) - call assert_close(norm2(gradient), 0.80967207004742E-03_wp, thr) - - call assert_close(gradient(1, 3), -0.36750795547191E-04_wp, thr) - call assert_close(gradient(2, 7), 0.97188478756351E-04_wp, thr) - call assert_close(gradient(3,12), -0.46581766272258E-04_wp, thr) - - call assert_close(sigma(1,1), 0.75334721374086E-01_wp, thr) - call assert_close(sigma(2,1), -0.62270444669135E-05_wp, thr) - call assert_close(sigma(3,2), 0.23549303643349E-03_wp, thr) - - ! check numerical gradient - ! reduce the number of numerical gradient evaluations significantly - do ii = 1, 2 - do jj = ii, 3, 2 - er = 0.0_wp - el = 0.0_wp - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call mol%update - call neighList%update(mol%xyz, trans) - call neighlist%getNeighs(neighs, 40.0_wp) - call getCoordinationNumber(mol, neighs, neighList, cnType%exp, & - & cn, dcndr, dcndL) - call neighlist%getNeighs(neighs, 60.0_wp) - call d3_gradient(mol, neighs, neighlist, dparam_pbe, 4.0_wp, & - & cn, dcndr, dcndL, er, gdum, sdum) - mol%xyz(jj, ii) = mol%xyz(jj, ii) - 2*step - - call mol%update - call neighList%update(mol%xyz, trans) - call neighlist%getNeighs(neighs, 40.0_wp) - call getCoordinationNumber(mol, neighs, neighList, cnType%exp, & - & cn, dcndr, dcndL) - call neighlist%getNeighs(neighs, 60.0_wp) - call d3_gradient(mol, neighs, neighlist, dparam_pbe, 4.0_wp, & - & cn, dcndr, dcndL, el, gdum, sdum) - - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call assert_close(gradient(jj, ii), (er - el)*step2, thr) - end do - end do - -! ! check numerical strain derivatives -! trans2 = trans -! eps = unity -! do ii = 1, 3 -! do jj = 1, ii -! eps(jj, ii) = eps(jj, ii) + step -! mol%lattice(:, :) = matmul(eps, lattice) -! mol%xyz(:, :) = matmul(eps, xyz) -! trans(:, :) = matmul(eps, trans2) -! call mol%update -! !call getCoordinationNumber(mol, neighs, neighList, cnType%exp, & -! !& cn, dcndr, dcndL) -! call d3_atm_gradient(mol, neighs, neighlist, dparam_pbe, 4.0_wp, & -! & cn, dcndr, dcndL, er, gdum, sdum) -! -! eps(jj, ii) = eps(jj, ii) - 2*step -! mol%lattice(:, :) = matmul(eps, lattice) -! mol%xyz(:, :) = matmul(eps, xyz) -! trans(:, :) = matmul(eps, trans2) -! call mol%update -! call neighList%update(mol%xyz, trans) -! !call getCoordinationNumber(mol, neighs, neighList, cnType%exp, & -! !& cn, dcndr, dcndL) -! call d3_atm_gradient(mol, neighs, neighlist, dparam_pbe, 4.0_wp, & -! & cn, dcndr, dcndL, el, gdum, sdum) -! -! eps(jj, ii) = eps(jj, ii) + step -! -! call assert_close(sigma(jj, ii), (er - el)*step2, thr) -! end do -! end do - - call terminate(afail) - -end subroutine test_dftd3_pbc3d_neighbourlist - - -subroutine test_dftd3_pbc3d_latticepoints - use xtb_mctc_accuracy, only : wp - use assertion - - use xtb_mctc_convert, only : aatoau - - use xtb_type_environment, only : TEnvironment, init - use xtb_type_molecule, only : TMolecule, init, len - use xtb_type_neighbourlist, only : TNeighbourList, init - use xtb_type_latticepoint, only : TLatticePoint, init - use xtb_type_wignerseitzcell, only : TWignerSeitzCell, init - use xtb_type_param, only : dftd_parameter - - use xtb_disp_coordinationnumber, only : getCoordinationNumber, cnType - use xtb_disp_dftd3, only : d3_gradient - use xtb_disp_dftd3param, only : copy_c6, reference_c6 - - implicit none - - real(wp),parameter :: thr = 1.0e-10_wp - real(wp),parameter :: thr2 = 1.0e-9_wp - integer, parameter :: nat = 32 - integer, parameter :: at(nat) = [8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & - & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[4.5853168464880421_wp, 4.9392326929575878_wp, 4.1894081210748118_wp, & - & 5.8862267152491423_wp, 1.1425258978245871_wp, 6.5015058204768126_wp, & - & 1.4284279616220412_wp, 4.6017511285540875_wp, 3.1465884436348119_wp, & - & 2.3323404704521411_wp, 1.4471801154820869_wp, 0.7121932185858125_wp, & - & 4.7333543155561415_wp, 2.7747291872305868_wp, 3.1951352976178122_wp, & - & 5.6617754419101418_wp, 2.2133191164485870_wp, 2.1235404838618126_wp, & - & 5.3107598618381422_wp, 2.6902988056185868_wp, 0.7384466319968125_wp, & - & 4.4947071071761426_wp, 3.9530790692635867_wp, 0.6801776747598124_wp, & - & 4.8005171923760424_wp, 4.9185102874975870_wp, 1.8186363449528122_wp, & - & 4.6951362687070421_wp, 4.2781752812835867_wp, 3.1816411821728123_wp, & - & 1.3838574419160412_wp, 5.2817805008910863_wp, 4.1482702947948136_wp, & - & 1.0268974195990415_wp, 4.7234752637800881_wp, 5.4989995400388123_wp, & - & 2.0852659694760409_wp, 5.0956317453800875_wp, 6.5351699846458127_wp, & - & 2.3344644666691412_wp, -0.0736561690909131_wp, 6.4245628001158135_wp, & - & 2.4894017448231409_wp, 0.6213510313930869_wp, 5.0967297417158131_wp, & - & 1.5745272273791413_wp, 0.1243470825760870_wp, 3.9731040773988129_wp, & - & 5.8221065925130420_wp, 5.3013563342055878_wp, 1.7264876737078123_wp, & - & 3.4487807319551416_wp, 3.6355832152975864_wp, 0.7429568016758125_wp, & - & 4.8499393376520423_wp, 3.4713855169305874_wp, 6.4691872586348129_wp, & - & 0.2495364434351412_wp, 2.4795455690160870_wp, 2.1043557230378123_wp, & - & 5.6691068338331423_wp, 1.1234174220755870_wp, 2.1414388326468128_wp, & - & 3.7072009289431418_wp, 2.4357632918535872_wp, 3.0094700999208119_wp, & - & 4.1414520030430415_wp, 5.7877262477775879_wp, 1.7803680119358125_wp, & - & 5.0142851411171421_wp, 2.4165926460955873_wp, 4.1857610486448129_wp, & - & 3.0280930003030413_wp, 4.6201081184690871_wp, 6.2533190952188136_wp, & - & 0.5863628696651412_wp, 0.5757236365910867_wp, 4.1021714214668128_wp, & - & 2.3776130524831411_wp, 1.6969724987740866_wp, 5.2327688986668139_wp, & - & 1.9486148363011413_wp, 0.4390675147070869_wp, 2.9999022491838123_wp, & - & 3.5312997625581413_wp, 0.4467415528495868_wp, 4.8114121395028135_wp, & - & 6.5089895990100421_wp, 5.2100409408535882_wp, 6.0066553789008132_wp, & - & 0.9001165013630412_wp, 3.6420787128610868_wp, 5.4413106648508132_wp, & - & 1.6012116650460413_wp, 5.6845471271780879_wp, 0.7675566847298124_wp], & - & shape(xyz)) * aatoau - real(wp),parameter :: lattice(3,3) = reshape(& - &[6.4411018522600_wp, 0.0492571261505_wp, 0.2192046129910_wp, & - & 0.0462076831749_wp, 6.6435057067500_wp, 0.1670513770770_wp, & - & 0.2262248220170_wp, -0.9573234940220_wp, 6.7608039126200_wp], & - & shape(lattice)) * aatoau - type(dftd_parameter),parameter :: dparam_pbe = dftd_parameter ( & - & s6=1.0_wp, s8=0.95948085_wp, a1=0.38574991_wp, a2=4.80688534_wp, s9=0.0_wp) - - type(TMolecule) :: mol - type(TEnvironment) :: env - type(TLatticePoint) :: latp - type(TNeighbourlist) :: neighList - - integer, allocatable :: neighs(:) - real(wp), allocatable :: trans(:, :), trans2(:, :) - - integer :: ii, jj - real(wp) :: er, el, eps(3, 3) - real(wp), parameter :: step = 1.0e-5_wp, step2 = 0.5_wp/step - real(wp), parameter :: unity(3, 3) = reshape(& - & [1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp], & - & [3, 3]) - real(wp) :: energy, sigma(3, 3), sdum(3, 3) - real(wp), allocatable :: gradient(:, :), gdum(:, :) - real(wp), allocatable :: cn(:), dcndr(:, :, :), dcndL(:, :, :) - - call init(env) - - call init(mol, at, xyz, lattice=lattice) - - if (.not.allocated(reference_c6)) call copy_c6(reference_c6) - allocate(neighs(nat)) - allocate(cn(nat), dcndr(3, nat, nat), dcndL(3, 3, nat)) - allocate(gradient(3, nat), gdum(3, nat)) - - energy = 0.0_wp - gradient(:, :) = 0.0_wp - sigma(:, :) = 0.0_wp - -! cn(:) = 0.0_wp -! dcndr(:, :, :) = 0.0_wp -! dcndL(:, :, :) = 0.0_wp - - call init(latp, env, mol, 60.0_wp) ! Fixed cutoff - call latp%getLatticePoints(trans, 40.0_wp) - call init(neighList, len(mol)) - call neighList%generate(env, mol%xyz, 40.0_wp, trans, .false.) - - call neighlist%getNeighs(neighs, 40.0_wp) - call getCoordinationNumber(mol, neighs, neighList, cnType%exp, & - & cn, dcndr, dcndL) - call latp%getLatticePoints(trans, 60.0_wp) - call d3_gradient(mol, trans, dparam_pbe, 4.0_wp, 60.0_wp, & - & cn, dcndr, dcndL, energy, gradient, sigma) - - call assert_close(energy, -0.70957467834973E-01_wp, thr) - call assert_close(norm2(gradient), 0.80953440515160E-03_wp, thr) - - call assert_close(gradient(1, 3), -0.36750229627472E-04_wp, thr) - call assert_close(gradient(2, 7), 0.97133121226048E-04_wp, thr) - call assert_close(gradient(3,12), -0.46580608745602E-04_wp, thr) - - call assert_close(sigma(1,1), 0.75336316933972E-01_wp, thr) - call assert_close(sigma(2,1), -0.61981535450274E-05_wp, thr) - call assert_close(sigma(3,2), 0.23588761667468E-03_wp, thr) - - ! check numerical gradient - do ii = 1, nat, 9 - do jj = 1, 3 - er = 0.0_wp - el = 0.0_wp - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call mol%update - call neighList%update(mol%xyz, trans) - call neighlist%getNeighs(neighs, 40.0_wp) - call getCoordinationNumber(mol, neighs, neighList, cnType%exp, & - & cn, dcndr, dcndL) - call d3_gradient(mol, trans, dparam_pbe, 4.0_wp, 60.0_wp, & - & cn, dcndr, dcndL, er, gdum, sdum) - mol%xyz(jj, ii) = mol%xyz(jj, ii) - 2*step - - call mol%update - call neighList%update(mol%xyz, trans) - call neighlist%getNeighs(neighs, 40.0_wp) - call getCoordinationNumber(mol, neighs, neighList, cnType%exp, & - & cn, dcndr, dcndL) - call d3_gradient(mol, trans, dparam_pbe, 4.0_wp, 60.0_wp, & - & cn, dcndr, dcndL, el, gdum, sdum) - - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call assert_close(gradient(jj, ii), (er - el)*step2, thr2) - end do - end do - -! ! check numerical strain derivatives -! trans2 = trans -! eps = unity -! do ii = 1, 3 -! do jj = 1, ii -! er = 0.0_wp -! el = 0.0_wp -! eps(jj, ii) = eps(jj, ii) + step -! mol%lattice(:, :) = matmul(eps, lattice) -! mol%xyz(:, :) = matmul(eps, xyz) -! trans(:, :) = matmul(eps, trans2) -! call mol%update -! call neighList%update(mol%xyz, trans) -! call neighlist%getNeighs(neighs, 40.0_wp) -! call getCoordinationNumber(mol, neighs, neighList, cnType%exp, & -! & cn, dcndr, dcndL) -! call d3_gradient(mol, trans, dparam_pbe, 4.0_wp, 60.0_wp, & -! & cn, dcndr, dcndL, er, gdum, sdum) -! -! eps(jj, ii) = eps(jj, ii) - 2*step -! mol%lattice(:, :) = matmul(eps, lattice) -! mol%xyz(:, :) = matmul(eps, xyz) -! trans(:, :) = matmul(eps, trans2) -! call mol%update -! call neighList%update(mol%xyz, trans) -! call neighlist%getNeighs(neighs, 40.0_wp) -! call getCoordinationNumber(mol, neighs, neighList, cnType%exp, & -! & cn, dcndr, dcndL) -! call d3_gradient(mol, trans, dparam_pbe, 4.0_wp, 60.0_wp, & -! & cn, dcndr, dcndL, el, gdum, sdum) -! -! eps(jj, ii) = eps(jj, ii) + step -! -! call assert_close(sigma(jj, ii), (er - el)*step2, thr2) -! end do -! end do - - call terminate(afail) - -end subroutine test_dftd3_pbc3d_latticepoints - - -subroutine test_dftd3_pbc3d_threebody_neighs - use xtb_mctc_accuracy, only : wp - use assertion - - use xtb_mctc_convert, only : aatoau - - use xtb_type_environment, only : TEnvironment, init - use xtb_type_molecule, only : TMolecule, init, len - use xtb_type_neighbourlist, only : TNeighbourList, init - use xtb_type_latticepoint, only : TLatticePoint, init - use xtb_type_wignerseitzcell, only : TWignerSeitzCell, init - use xtb_type_param, only : dftd_parameter - - use xtb_disp_coordinationnumber, only : getCoordinationNumber, cnType - use xtb_disp_dftd3, only : d3_atm_gradient - use xtb_disp_dftd3param, only : copy_c6, reference_c6 - - implicit none - - real(wp),parameter :: thr = 1.0e-10_wp - integer, parameter :: nat = 32 - integer, parameter :: at(nat) = [8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & - & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[4.5853168464880421_wp, 4.9392326929575878_wp, 4.1894081210748118_wp, & - & 5.8862267152491423_wp, 1.1425258978245871_wp, 6.5015058204768126_wp, & - & 1.4284279616220412_wp, 4.6017511285540875_wp, 3.1465884436348119_wp, & - & 2.3323404704521411_wp, 1.4471801154820869_wp, 0.7121932185858125_wp, & - & 4.7333543155561415_wp, 2.7747291872305868_wp, 3.1951352976178122_wp, & - & 5.6617754419101418_wp, 2.2133191164485870_wp, 2.1235404838618126_wp, & - & 5.3107598618381422_wp, 2.6902988056185868_wp, 0.7384466319968125_wp, & - & 4.4947071071761426_wp, 3.9530790692635867_wp, 0.6801776747598124_wp, & - & 4.8005171923760424_wp, 4.9185102874975870_wp, 1.8186363449528122_wp, & - & 4.6951362687070421_wp, 4.2781752812835867_wp, 3.1816411821728123_wp, & - & 1.3838574419160412_wp, 5.2817805008910863_wp, 4.1482702947948136_wp, & - & 1.0268974195990415_wp, 4.7234752637800881_wp, 5.4989995400388123_wp, & - & 2.0852659694760409_wp, 5.0956317453800875_wp, 6.5351699846458127_wp, & - & 2.3344644666691412_wp, -0.0736561690909131_wp, 6.4245628001158135_wp, & - & 2.4894017448231409_wp, 0.6213510313930869_wp, 5.0967297417158131_wp, & - & 1.5745272273791413_wp, 0.1243470825760870_wp, 3.9731040773988129_wp, & - & 5.8221065925130420_wp, 5.3013563342055878_wp, 1.7264876737078123_wp, & - & 3.4487807319551416_wp, 3.6355832152975864_wp, 0.7429568016758125_wp, & - & 4.8499393376520423_wp, 3.4713855169305874_wp, 6.4691872586348129_wp, & - & 0.2495364434351412_wp, 2.4795455690160870_wp, 2.1043557230378123_wp, & - & 5.6691068338331423_wp, 1.1234174220755870_wp, 2.1414388326468128_wp, & - & 3.7072009289431418_wp, 2.4357632918535872_wp, 3.0094700999208119_wp, & - & 4.1414520030430415_wp, 5.7877262477775879_wp, 1.7803680119358125_wp, & - & 5.0142851411171421_wp, 2.4165926460955873_wp, 4.1857610486448129_wp, & - & 3.0280930003030413_wp, 4.6201081184690871_wp, 6.2533190952188136_wp, & - & 0.5863628696651412_wp, 0.5757236365910867_wp, 4.1021714214668128_wp, & - & 2.3776130524831411_wp, 1.6969724987740866_wp, 5.2327688986668139_wp, & - & 1.9486148363011413_wp, 0.4390675147070869_wp, 2.9999022491838123_wp, & - & 3.5312997625581413_wp, 0.4467415528495868_wp, 4.8114121395028135_wp, & - & 6.5089895990100421_wp, 5.2100409408535882_wp, 6.0066553789008132_wp, & - & 0.9001165013630412_wp, 3.6420787128610868_wp, 5.4413106648508132_wp, & - & 1.6012116650460413_wp, 5.6845471271780879_wp, 0.7675566847298124_wp], & - & shape(xyz)) * aatoau - real(wp),parameter :: lattice(3,3) = reshape(& - &[6.4411018522600_wp, 0.0492571261505_wp, 0.2192046129910_wp, & - & 0.0462076831749_wp, 6.6435057067500_wp, 0.1670513770770_wp, & - & 0.2262248220170_wp, -0.9573234940220_wp, 6.7608039126200_wp], & - & shape(lattice)) * aatoau - type(dftd_parameter),parameter :: dparam_pbe = dftd_parameter ( & - & s6=1.0_wp, s8=0.95948085_wp, a1=0.38574991_wp, a2=4.80688534_wp, s9=1.0_wp) - - type(TMolecule) :: mol - type(TEnvironment) :: env - type(TLatticePoint) :: latp - type(TNeighbourlist) :: neighList - - integer, allocatable :: neighs(:) - real(wp), allocatable :: trans(:, :), trans2(:, :) - - integer :: ii, jj - real(wp) :: er, el, eps(3, 3) - real(wp), parameter :: step = 1.0e-5_wp, step2 = 0.5_wp/step - real(wp), parameter :: unity(3, 3) = reshape(& - & [1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp], & - & [3, 3]) - real(wp) :: energy, sigma(3, 3), sdum(3, 3) - real(wp), allocatable :: gradient(:, :), gdum(:, :) - real(wp), allocatable :: cn(:), dcndr(:, :, :), dcndL(:, :, :) - - call init(env) - - call init(mol, at, xyz) - - if (.not.allocated(reference_c6)) call copy_c6(reference_c6) - allocate(neighs(nat)) - allocate(cn(nat), dcndr(3, nat, nat), dcndL(3, 3, nat)) - allocate(gradient(3, nat), gdum(3, nat)) - - energy = 0.0_wp - gradient(:, :) = 0.0_wp - sigma(:, :) = 0.0_wp - - call init(latp, env, mol, 15.0_wp) ! Fixed cutoff - call latp%getLatticePoints(trans, 15.0_wp) - call init(neighList, len(mol)) - call neighList%generate(env, mol%xyz, 15.0_wp, trans, .false.) - - call neighlist%getNeighs(neighs, 15.0_wp) - call getCoordinationNumber(mol, neighs, neighList, cnType%exp, & - & cn, dcndr, dcndL) - call d3_atm_gradient(mol, neighs, neighlist, dparam_pbe, 4.0_wp, & - & cn, dcndr, dcndL, energy, gradient, sigma) - - call assert_close(energy, 0.82278010088603E-02_wp, thr) - call assert_close(norm2(gradient), 0.23010015730368E-02_wp, thr) - - call assert_close(gradient(1, 3), 0.43946166128195E-03_wp, thr) - call assert_close(gradient(2, 7), 0.13253569511538E-03_wp, thr) - call assert_close(gradient(3,12), -0.57499662722386E-04_wp, thr) - - call assert_close(sigma(1,1), -0.55966219802469E-02_wp, thr) - call assert_close(sigma(2,1), -0.99936312640867E-03_wp, thr) - call assert_close(sigma(3,2), 0.67158553483908E-03_wp, thr) - - ! check numerical gradient - do ii = 1, nat, 5 - do jj = 1, 3 - er = 0.0_wp - el = 0.0_wp - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call mol%update - call neighList%update(mol%xyz, trans) - call getCoordinationNumber(mol, neighs, neighList, cnType%exp, & - & cn, dcndr, dcndL) - call d3_atm_gradient(mol, neighs, neighlist, dparam_pbe, 4.0_wp, & - & cn, dcndr, dcndL, er, gdum, sdum) - mol%xyz(jj, ii) = mol%xyz(jj, ii) - 2*step - call mol%update - call neighList%update(mol%xyz, trans) - call getCoordinationNumber(mol, neighs, neighList, cnType%exp, & - & cn, dcndr, dcndL) - call d3_atm_gradient(mol, neighs, neighlist, dparam_pbe, 4.0_wp, & - & cn, dcndr, dcndL, el, gdum, sdum) - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call assert_close(gradient(jj, ii), (er - el)*step2, thr) - end do - end do - -! ! check numerical strain derivatives -! trans2 = trans -! eps = unity -! do ii = 1, 3 -! do jj = 1, ii -! eps(jj, ii) = eps(jj, ii) + step -! mol%lattice(:, :) = matmul(eps, lattice) -! mol%xyz(:, :) = matmul(eps, xyz) -! trans(:, :) = matmul(eps, trans2) -! call mol%update -! !call getCoordinationNumber(mol, neighs, neighList, cnType%exp, & -! !& cn, dcndr, dcndL) -! call d3_atm_gradient(mol, neighs, neighlist, dparam_pbe, 4.0_wp, & -! & cn, dcndr, dcndL, er, gdum, sdum) -! -! eps(jj, ii) = eps(jj, ii) - 2*step -! mol%lattice(:, :) = matmul(eps, lattice) -! mol%xyz(:, :) = matmul(eps, xyz) -! trans(:, :) = matmul(eps, trans2) -! call mol%update -! call neighList%update(mol%xyz, trans) -! !call getCoordinationNumber(mol, neighs, neighList, cnType%exp, & -! !& cn, dcndr, dcndL) -! call d3_atm_gradient(mol, neighs, neighlist, dparam_pbe, 4.0_wp, & -! & cn, dcndr, dcndL, el, gdum, sdum) -! -! eps(jj, ii) = eps(jj, ii) + step -! -! call assert_close(sigma(jj, ii), (er - el)*step2, thr) -! end do -! end do - - call terminate(afail) -end subroutine test_dftd3_pbc3d_threebody_neighs - - -subroutine test_dftd3_pbc3d_threebody_latp - use xtb_mctc_accuracy, only : wp - use assertion - - use xtb_mctc_convert, only : aatoau - - use xtb_type_environment, only : TEnvironment, init - use xtb_type_molecule, only : TMolecule, init, len - use xtb_type_neighbourlist, only : TNeighbourList, init - use xtb_type_latticepoint, only : TLatticePoint, init - use xtb_type_wignerseitzcell, only : TWignerSeitzCell, init - use xtb_type_param, only : dftd_parameter - - use xtb_disp_coordinationnumber, only : getCoordinationNumber, cnType - use xtb_disp_dftd3, only : d3_atm_gradient - use xtb_disp_dftd3param, only : copy_c6, reference_c6 - - implicit none - - real(wp),parameter :: thr = 1.0e-10_wp - integer, parameter :: nat = 32 - integer, parameter :: at(nat) = [8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & - & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[4.5853168464880421_wp, 4.9392326929575878_wp, 4.1894081210748118_wp, & - & 5.8862267152491423_wp, 1.1425258978245871_wp, 6.5015058204768126_wp, & - & 1.4284279616220412_wp, 4.6017511285540875_wp, 3.1465884436348119_wp, & - & 2.3323404704521411_wp, 1.4471801154820869_wp, 0.7121932185858125_wp, & - & 4.7333543155561415_wp, 2.7747291872305868_wp, 3.1951352976178122_wp, & - & 5.6617754419101418_wp, 2.2133191164485870_wp, 2.1235404838618126_wp, & - & 5.3107598618381422_wp, 2.6902988056185868_wp, 0.7384466319968125_wp, & - & 4.4947071071761426_wp, 3.9530790692635867_wp, 0.6801776747598124_wp, & - & 4.8005171923760424_wp, 4.9185102874975870_wp, 1.8186363449528122_wp, & - & 4.6951362687070421_wp, 4.2781752812835867_wp, 3.1816411821728123_wp, & - & 1.3838574419160412_wp, 5.2817805008910863_wp, 4.1482702947948136_wp, & - & 1.0268974195990415_wp, 4.7234752637800881_wp, 5.4989995400388123_wp, & - & 2.0852659694760409_wp, 5.0956317453800875_wp, 6.5351699846458127_wp, & - & 2.3344644666691412_wp, -0.0736561690909131_wp, 6.4245628001158135_wp, & - & 2.4894017448231409_wp, 0.6213510313930869_wp, 5.0967297417158131_wp, & - & 1.5745272273791413_wp, 0.1243470825760870_wp, 3.9731040773988129_wp, & - & 5.8221065925130420_wp, 5.3013563342055878_wp, 1.7264876737078123_wp, & - & 3.4487807319551416_wp, 3.6355832152975864_wp, 0.7429568016758125_wp, & - & 4.8499393376520423_wp, 3.4713855169305874_wp, 6.4691872586348129_wp, & - & 0.2495364434351412_wp, 2.4795455690160870_wp, 2.1043557230378123_wp, & - & 5.6691068338331423_wp, 1.1234174220755870_wp, 2.1414388326468128_wp, & - & 3.7072009289431418_wp, 2.4357632918535872_wp, 3.0094700999208119_wp, & - & 4.1414520030430415_wp, 5.7877262477775879_wp, 1.7803680119358125_wp, & - & 5.0142851411171421_wp, 2.4165926460955873_wp, 4.1857610486448129_wp, & - & 3.0280930003030413_wp, 4.6201081184690871_wp, 6.2533190952188136_wp, & - & 0.5863628696651412_wp, 0.5757236365910867_wp, 4.1021714214668128_wp, & - & 2.3776130524831411_wp, 1.6969724987740866_wp, 5.2327688986668139_wp, & - & 1.9486148363011413_wp, 0.4390675147070869_wp, 2.9999022491838123_wp, & - & 3.5312997625581413_wp, 0.4467415528495868_wp, 4.8114121395028135_wp, & - & 6.5089895990100421_wp, 5.2100409408535882_wp, 6.0066553789008132_wp, & - & 0.9001165013630412_wp, 3.6420787128610868_wp, 5.4413106648508132_wp, & - & 1.6012116650460413_wp, 5.6845471271780879_wp, 0.7675566847298124_wp], & - & shape(xyz)) * aatoau - real(wp),parameter :: lattice(3,3) = reshape(& - &[6.4411018522600_wp, 0.0492571261505_wp, 0.2192046129910_wp, & - & 0.0462076831749_wp, 6.6435057067500_wp, 0.1670513770770_wp, & - & 0.2262248220170_wp, -0.9573234940220_wp, 6.7608039126200_wp], & - & shape(lattice)) * aatoau - type(dftd_parameter),parameter :: dparam_pbe = dftd_parameter ( & - & s6=1.0_wp, s8=0.95948085_wp, a1=0.38574991_wp, a2=4.80688534_wp, s9=1.0_wp) - - type(TMolecule) :: mol - type(TEnvironment) :: env - type(TLatticePoint) :: latp - type(TNeighbourlist) :: neighList - - integer, allocatable :: neighs(:) - real(wp), allocatable :: trans(:, :), trans2(:, :) - - integer :: ii, jj - real(wp) :: er, el, eps(3, 3) - real(wp), parameter :: step = 1.0e-5_wp, step2 = 0.5_wp/step - real(wp), parameter :: unity(3, 3) = reshape(& - & [1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp], & - & [3, 3]) - real(wp) :: energy, sigma(3, 3), sdum(3, 3) - real(wp), allocatable :: gradient(:, :), gdum(:, :) - real(wp), allocatable :: cn(:), dcndr(:, :, :), dcndL(:, :, :) - - call init(env) - - call init(mol, at, xyz) - - if (.not.allocated(reference_c6)) call copy_c6(reference_c6) - allocate(neighs(nat)) - allocate(cn(nat), dcndr(3, nat, nat), dcndL(3, 3, nat)) - allocate(gradient(3, nat), gdum(3, nat)) - - energy = 0.0_wp - gradient(:, :) = 0.0_wp - sigma(:, :) = 0.0_wp - - call init(latp, env, mol, 15.0_wp) ! Fixed cutoff - call latp%getLatticePoints(trans, 15.0_wp) - call init(neighList, len(mol)) - call neighList%generate(env, mol%xyz, 15.0_wp, trans, .false.) - - call neighlist%getNeighs(neighs, 15.0_wp) - call getCoordinationNumber(mol, neighs, neighList, cnType%exp, & - & cn, dcndr, dcndL) - call d3_atm_gradient(mol, trans, dparam_pbe, 4.0_wp, 15.0_wp, & - & cn, dcndr, dcndL, energy, gradient, sigma) - - call assert_close(energy, 0.82282776910965E-02_wp, thr) - call assert_close(norm2(gradient), 0.23008499292227E-02_wp, thr) - - call assert_close(gradient(1, 3), 0.43949930795013E-03_wp, thr) - call assert_close(gradient(2, 7), 0.13251725802574E-03_wp, thr) - call assert_close(gradient(3,12), -0.57506040392065E-04_wp, thr) - - call assert_close(sigma(1,1), -0.55971082405750E-02_wp, thr) - call assert_close(sigma(2,1), -0.99942421059516E-03_wp, thr) - call assert_close(sigma(3,2), 0.67209092938839E-03_wp, thr) - - ! check numerical gradient - do ii = 1, nat, 5 - do jj = 1, 3 - er = 0.0_wp - el = 0.0_wp - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call mol%update - call neighList%update(mol%xyz, trans) - call getCoordinationNumber(mol, neighs, neighList, cnType%exp, & - & cn, dcndr, dcndL) - call d3_atm_gradient(mol, trans, dparam_pbe, 4.0_wp, 15.0_wp, & - & cn, dcndr, dcndL, er, gdum, sdum) - mol%xyz(jj, ii) = mol%xyz(jj, ii) - 2*step - call mol%update - call neighList%update(mol%xyz, trans) - call getCoordinationNumber(mol, neighs, neighList, cnType%exp, & - & cn, dcndr, dcndL) - call d3_atm_gradient(mol, trans, dparam_pbe, 4.0_wp, 15.0_wp, & - & cn, dcndr, dcndL, el, gdum, sdum) - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call assert_close(gradient(jj, ii), (er - el)*step2, thr) - end do - end do - -! ! check numerical strain derivatives -! trans2 = trans -! eps = unity -! do ii = 1, 3 -! do jj = 1, ii -! eps(jj, ii) = eps(jj, ii) + step -! mol%lattice(:, :) = matmul(eps, lattice) -! mol%xyz(:, :) = matmul(eps, xyz) -! trans(:, :) = matmul(eps, trans2) -! call mol%update -! !call getCoordinationNumber(mol, neighs, neighList, cnType%exp, & -! !& cn, dcndr, dcndL) -! call d3_atm_gradient(mol, neighs, neighlist, dparam_pbe, 4.0_wp, & -! & cn, dcndr, dcndL, er, gdum, sdum) -! -! eps(jj, ii) = eps(jj, ii) - 2*step -! mol%lattice(:, :) = matmul(eps, lattice) -! mol%xyz(:, :) = matmul(eps, xyz) -! trans(:, :) = matmul(eps, trans2) -! call mol%update -! call neighList%update(mol%xyz, trans) -! !call getCoordinationNumber(mol, neighs, neighList, cnType%exp, & -! !& cn, dcndr, dcndL) -! call d3_atm_gradient(mol, neighs, neighlist, dparam_pbe, 4.0_wp, & -! & cn, dcndr, dcndL, el, gdum, sdum) -! -! eps(jj, ii) = eps(jj, ii) + step -! -! call assert_close(sigma(jj, ii), (er - el)*step2, thr) -! end do -! end do - - call terminate(afail) -end subroutine test_dftd3_pbc3d_threebody_latp diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/dftd4.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/dftd4.f90 deleted file mode 100644 index 1a5327f..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/dftd4.f90 +++ /dev/null @@ -1,802 +0,0 @@ -subroutine test_dftd4_pbc3d_neighbourlist - use xtb_mctc_accuracy, only : wp - use assertion - - use xtb_mctc_convert, only : aatoau - - use xtb_type_dispersionmodel, only : TDispersionModel - use xtb_type_environment, only : TEnvironment, init - use xtb_type_molecule, only : TMolecule, init, len - use xtb_type_neighbourlist, only : TNeighbourList, init - use xtb_type_latticepoint, only : TLatticePoint, init - use xtb_type_param, only : dftd_parameter - - use xtb_disp_coordinationnumber, only : getCoordinationNumber, cnType, & - & cutCoordinationNumber - use xtb_disp_dftd4, only : d4_gradient, p_refq_goedecker, newD4Model - use xtb_disp_encharges, only : getENCharges - - implicit none - - real(wp),parameter :: thr = 1.0e-10_wp - integer, parameter :: nat = 32 - integer, parameter :: at(nat) = [8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & - & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[4.5853168464880421_wp, 4.9392326929575878_wp, 4.1894081210748118_wp, & - & 5.8862267152491423_wp, 1.1425258978245871_wp, 6.5015058204768126_wp, & - & 1.4284279616220412_wp, 4.6017511285540875_wp, 3.1465884436348119_wp, & - & 2.3323404704521411_wp, 1.4471801154820869_wp, 0.7121932185858125_wp, & - & 4.7333543155561415_wp, 2.7747291872305868_wp, 3.1951352976178122_wp, & - & 5.6617754419101418_wp, 2.2133191164485870_wp, 2.1235404838618126_wp, & - & 5.3107598618381422_wp, 2.6902988056185868_wp, 0.7384466319968125_wp, & - & 4.4947071071761426_wp, 3.9530790692635867_wp, 0.6801776747598124_wp, & - & 4.8005171923760424_wp, 4.9185102874975870_wp, 1.8186363449528122_wp, & - & 4.6951362687070421_wp, 4.2781752812835867_wp, 3.1816411821728123_wp, & - & 1.3838574419160412_wp, 5.2817805008910863_wp, 4.1482702947948136_wp, & - & 1.0268974195990415_wp, 4.7234752637800881_wp, 5.4989995400388123_wp, & - & 2.0852659694760409_wp, 5.0956317453800875_wp, 6.5351699846458127_wp, & - & 2.3344644666691412_wp, -0.0736561690909131_wp, 6.4245628001158135_wp, & - & 2.4894017448231409_wp, 0.6213510313930869_wp, 5.0967297417158131_wp, & - & 1.5745272273791413_wp, 0.1243470825760870_wp, 3.9731040773988129_wp, & - & 5.8221065925130420_wp, 5.3013563342055878_wp, 1.7264876737078123_wp, & - & 3.4487807319551416_wp, 3.6355832152975864_wp, 0.7429568016758125_wp, & - & 4.8499393376520423_wp, 3.4713855169305874_wp, 6.4691872586348129_wp, & - & 0.2495364434351412_wp, 2.4795455690160870_wp, 2.1043557230378123_wp, & - & 5.6691068338331423_wp, 1.1234174220755870_wp, 2.1414388326468128_wp, & - & 3.7072009289431418_wp, 2.4357632918535872_wp, 3.0094700999208119_wp, & - & 4.1414520030430415_wp, 5.7877262477775879_wp, 1.7803680119358125_wp, & - & 5.0142851411171421_wp, 2.4165926460955873_wp, 4.1857610486448129_wp, & - & 3.0280930003030413_wp, 4.6201081184690871_wp, 6.2533190952188136_wp, & - & 0.5863628696651412_wp, 0.5757236365910867_wp, 4.1021714214668128_wp, & - & 2.3776130524831411_wp, 1.6969724987740866_wp, 5.2327688986668139_wp, & - & 1.9486148363011413_wp, 0.4390675147070869_wp, 2.9999022491838123_wp, & - & 3.5312997625581413_wp, 0.4467415528495868_wp, 4.8114121395028135_wp, & - & 6.5089895990100421_wp, 5.2100409408535882_wp, 6.0066553789008132_wp, & - & 0.9001165013630412_wp, 3.6420787128610868_wp, 5.4413106648508132_wp, & - & 1.6012116650460413_wp, 5.6845471271780879_wp, 0.7675566847298124_wp], & - & shape(xyz)) * aatoau - real(wp),parameter :: lattice(3,3) = reshape(& - &[6.4411018522600_wp, 0.0492571261505_wp, 0.2192046129910_wp, & - & 0.0462076831749_wp, 6.6435057067500_wp, 0.1670513770770_wp, & - & 0.2262248220170_wp, -0.9573234940220_wp, 6.7608039126200_wp], & - & shape(lattice)) * aatoau - type(dftd_parameter),parameter :: dparam_pbe = dftd_parameter ( & - & s6=1.0_wp, s8=0.95948085_wp, a1=0.38574991_wp, a2=4.80688534_wp, s9=0.0_wp) - real(wp),parameter :: g_a = 3.0_wp - real(wp),parameter :: g_c = 2.0_wp - real(wp),parameter :: wf = 6.0_wp - integer, parameter :: refqmode = p_refq_goedecker - - type(TMolecule) :: mol - type(TEnvironment) :: env - type(TLatticePoint) :: latp - type(TNeighbourlist) :: neighList - type(TDispersionModel) :: dispm - - integer, allocatable :: neighs(:) - real(wp), allocatable :: trans(:, :) - - integer :: ii, jj - real(wp) :: er, el, eps(3, 3) - real(wp), parameter :: step = 1.0e-5_wp, step2 = 0.5_wp/step - real(wp), parameter :: unity(3, 3) = reshape(& - & [1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp], & - & [3, 3]) - real(wp) :: energy, sigma(3, 3), sdum(3, 3) - real(wp), allocatable :: gradient(:, :), gdum(:, :) - real(wp), allocatable :: cn(:), dcndr(:, :, :), dcndL(:, :, :) - real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) - - call init(env) - - call init(mol, at, xyz, lattice=lattice) - - call newD4Model(dispm,g_a,g_c,refqmode) - allocate(neighs(nat)) - allocate(cn(nat), dcndr(3, nat, nat), dcndL(3, 3, nat)) - allocate(q(nat), dqdr(3, nat, nat), dqdL(3, 3, nat)) - allocate(gradient(3, nat), gdum(3, nat)) - - energy = 0.0_wp - gradient(:, :) = 0.0_wp - sigma(:, :) = 0.0_wp - - call init(latp, env, mol, 60.0_wp) ! Fixed cutoff - call latp%getLatticePoints(trans, 60.0_wp) - call init(neighList, len(mol)) - call neighList%generate(env, mol%xyz, 60.0_wp, trans, .false.) - -! cn(:) = 0.0_wp -! dcndr(:, :, :) = 0.0_wp -! dcndL(:, :, :) = 0.0_wp - - q(:) = 0.0_wp - dqdr(:, :, :) = 0.0_wp - dqdL(:, :, :) = 0.0_wp - - call neighlist%getNeighs(neighs, 40.0_wp) - call getCoordinationNumber(mol, neighs, neighList, cnType%erf, & - & cn, dcndr, dcndL) - call cutCoordinationNumber(mol%n, cn, dcndr, dcndL, maxCN=8.0_wp) - call getENCharges(env, mol, cn, dcndr, dcndL, q, dqdr, dqdL) - call getCoordinationNumber(mol, neighs, neighList, cnType%cov, & - & cn, dcndr, dcndL) - call neighlist%getNeighs(neighs, 60.0_wp) - call d4_gradient(mol, dispm, neighs, neighList, dparam_pbe, g_a, g_c, wf, & - & cn, dcndr, dcndL, q, dqdr, dqdL, energy, gradient, sigma) - - call assert_close(energy, -0.73670210332109E-01_wp, thr) - call assert_close(norm2(gradient), 0.67876404541808E-03_wp, thr) - - call assert_close(gradient(1, 3), -0.48796348327688E-04_wp, thr) - call assert_close(gradient(2, 7), 0.85632660892000E-04_wp, thr) - call assert_close(gradient(3,12), 0.15057422955536E-04_wp, thr) - - call assert_close(sigma(1,1), 0.80650010267247E-01_wp, thr) - call assert_close(sigma(2,1), -0.20505317558255E-03_wp, thr) - call assert_close(sigma(3,2), 0.21880502391427E-02_wp, thr) - - ! check numerical gradient - ! reduce the number of numerical gradient evaluations significantly - do ii = 1, 2 - do jj = ii, 3, 2 - er = 0.0_wp - el = 0.0_wp - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call mol%update - call neighList%update(mol%xyz, trans) - call neighlist%getNeighs(neighs, 40.0_wp) - call getCoordinationNumber(mol, neighs, neighList, cnType%erf, & - & cn, dcndr, dcndL) - call cutCoordinationNumber(mol%n, cn, dcndr, dcndL, maxCN=8.0_wp) - call getENCharges(env, mol, cn, dcndr, dcndL, q, dqdr, dqdL) - call getCoordinationNumber(mol, neighs, neighList, cnType%cov, & - & cn, dcndr, dcndL) - call neighlist%getNeighs(neighs, 60.0_wp) - call d4_gradient(mol, dispm, neighs, neighList, dparam_pbe, g_a, g_c, wf, & - & cn, dcndr, dcndL, q, dqdr, dqdL, er, gdum, sdum) - mol%xyz(jj, ii) = mol%xyz(jj, ii) - 2*step - - call mol%update - call neighList%update(mol%xyz, trans) - call neighlist%getNeighs(neighs, 40.0_wp) - call getCoordinationNumber(mol, neighs, neighList, cnType%erf, & - & cn, dcndr, dcndL) - call cutCoordinationNumber(mol%n, cn, dcndr, dcndL, maxCN=8.0_wp) - call getENCharges(env, mol, cn, dcndr, dcndL, q, dqdr, dqdL) - call getCoordinationNumber(mol, neighs, neighList, cnType%cov, & - & cn, dcndr, dcndL) - call neighlist%getNeighs(neighs, 60.0_wp) - call d4_gradient(mol, dispm, neighs, neighList, dparam_pbe, g_a, g_c, wf, & - & cn, dcndr, dcndL, q, dqdr, dqdL, el, gdum, sdum) - - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call assert_close(gradient(jj, ii), (er - el)*step2, thr) - end do - end do - -! ! check numerical strain derivatives -! trans2 = trans -! eps = unity -! do ii = 1, 3 -! do jj = 1, ii -! eps(jj, ii) = eps(jj, ii) + step -! mol%lattice(:, :) = matmul(eps, lattice) -! mol%xyz(:, :) = matmul(eps, xyz) -! trans(:, :) = matmul(eps, trans2) -! call mol%update -! !call getCoordinationNumber(mol, neighs, neighList, cnType%cov, & -! !& cn, dcndr, dcndL) -! call d4_atm_gradient(mol, dispm, neighs, neighlist, dparam_pbe, g_a, g_c, wf, & -! & cn, dcndr, dcndL, er, gdum, sdum) -! -! eps(jj, ii) = eps(jj, ii) - 2*step -! mol%lattice(:, :) = matmul(eps, lattice) -! mol%xyz(:, :) = matmul(eps, xyz) -! trans(:, :) = matmul(eps, trans2) -! call mol%update -! call neighList%update(mol%xyz, trans) -! !call getCoordinationNumber(mol, neighs, neighList, cnType%cov, & -! !& cn, dcndr, dcndL) -! call d4_atm_gradient(mol, dispm, neighs, neighlist, dparam_pbe, g_a, g_c, wf, & -! & cn, dcndr, dcndL, el, gdum, sdum) -! -! eps(jj, ii) = eps(jj, ii) + step -! -! call assert_close(sigma(jj, ii), (er - el)*step2, thr) -! end do -! end do - - call terminate(afail) - -end subroutine test_dftd4_pbc3d_neighbourlist - - -subroutine test_dftd4_pbc3d_latticepoints - use xtb_mctc_accuracy, only : wp - use assertion - - use xtb_mctc_convert, only : aatoau - - use xtb_type_dispersionmodel, only : TDispersionModel - use xtb_type_environment, only : TEnvironment, init - use xtb_type_molecule, only : TMolecule, init, len - use xtb_type_neighbourlist, only : TNeighbourList, init - use xtb_type_latticepoint, only : TLatticePoint, init - use xtb_type_wignerseitzcell, only : TWignerSeitzCell, init - use xtb_type_param, only : dftd_parameter - - use xtb_disp_coordinationnumber, only : getCoordinationNumber, cnType, & - & cutCoordinationNumber - use xtb_disp_dftd4, only : d4_gradient, p_refq_goedecker, newD4Model - use xtb_disp_encharges, only : getENCharges - - implicit none - - real(wp),parameter :: thr = 1.0e-10_wp - real(wp),parameter :: thr2 = 1.0e-9_wp - integer, parameter :: nat = 32 - integer, parameter :: at(nat) = [8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & - & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[4.5853168464880421_wp, 4.9392326929575878_wp, 4.1894081210748118_wp, & - & 5.8862267152491423_wp, 1.1425258978245871_wp, 6.5015058204768126_wp, & - & 1.4284279616220412_wp, 4.6017511285540875_wp, 3.1465884436348119_wp, & - & 2.3323404704521411_wp, 1.4471801154820869_wp, 0.7121932185858125_wp, & - & 4.7333543155561415_wp, 2.7747291872305868_wp, 3.1951352976178122_wp, & - & 5.6617754419101418_wp, 2.2133191164485870_wp, 2.1235404838618126_wp, & - & 5.3107598618381422_wp, 2.6902988056185868_wp, 0.7384466319968125_wp, & - & 4.4947071071761426_wp, 3.9530790692635867_wp, 0.6801776747598124_wp, & - & 4.8005171923760424_wp, 4.9185102874975870_wp, 1.8186363449528122_wp, & - & 4.6951362687070421_wp, 4.2781752812835867_wp, 3.1816411821728123_wp, & - & 1.3838574419160412_wp, 5.2817805008910863_wp, 4.1482702947948136_wp, & - & 1.0268974195990415_wp, 4.7234752637800881_wp, 5.4989995400388123_wp, & - & 2.0852659694760409_wp, 5.0956317453800875_wp, 6.5351699846458127_wp, & - & 2.3344644666691412_wp, -0.0736561690909131_wp, 6.4245628001158135_wp, & - & 2.4894017448231409_wp, 0.6213510313930869_wp, 5.0967297417158131_wp, & - & 1.5745272273791413_wp, 0.1243470825760870_wp, 3.9731040773988129_wp, & - & 5.8221065925130420_wp, 5.3013563342055878_wp, 1.7264876737078123_wp, & - & 3.4487807319551416_wp, 3.6355832152975864_wp, 0.7429568016758125_wp, & - & 4.8499393376520423_wp, 3.4713855169305874_wp, 6.4691872586348129_wp, & - & 0.2495364434351412_wp, 2.4795455690160870_wp, 2.1043557230378123_wp, & - & 5.6691068338331423_wp, 1.1234174220755870_wp, 2.1414388326468128_wp, & - & 3.7072009289431418_wp, 2.4357632918535872_wp, 3.0094700999208119_wp, & - & 4.1414520030430415_wp, 5.7877262477775879_wp, 1.7803680119358125_wp, & - & 5.0142851411171421_wp, 2.4165926460955873_wp, 4.1857610486448129_wp, & - & 3.0280930003030413_wp, 4.6201081184690871_wp, 6.2533190952188136_wp, & - & 0.5863628696651412_wp, 0.5757236365910867_wp, 4.1021714214668128_wp, & - & 2.3776130524831411_wp, 1.6969724987740866_wp, 5.2327688986668139_wp, & - & 1.9486148363011413_wp, 0.4390675147070869_wp, 2.9999022491838123_wp, & - & 3.5312997625581413_wp, 0.4467415528495868_wp, 4.8114121395028135_wp, & - & 6.5089895990100421_wp, 5.2100409408535882_wp, 6.0066553789008132_wp, & - & 0.9001165013630412_wp, 3.6420787128610868_wp, 5.4413106648508132_wp, & - & 1.6012116650460413_wp, 5.6845471271780879_wp, 0.7675566847298124_wp], & - & shape(xyz)) * aatoau - real(wp),parameter :: lattice(3,3) = reshape(& - &[6.4411018522600_wp, 0.0492571261505_wp, 0.2192046129910_wp, & - & 0.0462076831749_wp, 6.6435057067500_wp, 0.1670513770770_wp, & - & 0.2262248220170_wp, -0.9573234940220_wp, 6.7608039126200_wp], & - & shape(lattice)) * aatoau - type(dftd_parameter),parameter :: dparam_pbe = dftd_parameter ( & - & s6=1.0_wp, s8=0.95948085_wp, a1=0.38574991_wp, a2=4.80688534_wp, s9=0.0_wp) - real(wp),parameter :: g_a = 3.0_wp - real(wp),parameter :: g_c = 2.0_wp - real(wp),parameter :: wf = 6.0_wp - integer, parameter :: refqmode = p_refq_goedecker - - type(TMolecule) :: mol - type(TEnvironment) :: env - type(TLatticePoint) :: latp - type(TNeighbourlist) :: neighList - type(TDispersionModel) :: dispm - - integer, allocatable :: neighs(:) - real(wp), allocatable :: trans(:, :), trans2(:, :) - - integer :: ii, jj - real(wp) :: er, el, eps(3, 3) - real(wp), parameter :: step = 1.0e-5_wp, step2 = 0.5_wp/step - real(wp), parameter :: unity(3, 3) = reshape(& - & [1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp], & - & [3, 3]) - real(wp) :: energy, sigma(3, 3), sdum(3, 3) - real(wp), allocatable :: gradient(:, :), gdum(:, :) - real(wp), allocatable :: cn(:), dcndr(:, :, :), dcndL(:, :, :) - real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) - - call init(env) - - call init(mol, at, xyz, lattice=lattice) - - call newD4Model(dispm,g_a,g_c,refqmode) - allocate(neighs(nat)) - allocate(cn(nat), dcndr(3, nat, nat), dcndL(3, 3, nat)) - allocate(q(nat), dqdr(3, nat, nat), dqdL(3, 3, nat)) - allocate(gradient(3, nat), gdum(3, nat)) - - energy = 0.0_wp - gradient(:, :) = 0.0_wp - sigma(:, :) = 0.0_wp - -! cn(:) = 0.0_wp -! dcndr(:, :, :) = 0.0_wp -! dcndL(:, :, :) = 0.0_wp - - q(:) = 0.0_wp - dqdr(:, :, :) = 0.0_wp - dqdL(:, :, :) = 0.0_wp - - call init(latp, env, mol, 60.0_wp) ! Fixed cutoff - call latp%getLatticePoints(trans, 40.0_wp) - call init(neighList, len(mol)) - call neighList%generate(env, mol%xyz, 40.0_wp, trans, .false.) - - call neighlist%getNeighs(neighs, 40.0_wp) - call getCoordinationNumber(mol, neighs, neighList, cnType%erf, & - & cn, dcndr, dcndL) - call cutCoordinationNumber(mol%n, cn, dcndr, dcndL, maxCN=8.0_wp) - call getENCharges(env, mol, cn, dcndr, dcndL, q, dqdr, dqdL) - call getCoordinationNumber(mol, neighs, neighList, cnType%cov, & - & cn, dcndr, dcndL) - call latp%getLatticePoints(trans, 60.0_wp) - call d4_gradient(mol, dispm, trans, dparam_pbe, g_a, g_c, wf, 60.0_wp, & - & cn, dcndr, dcndL, q, dqdr, dqdL, energy, gradient, sigma) - - call assert_close(energy, -0.73670210332109E-01_wp, thr) - call assert_close(norm2(gradient), 0.67876404541808E-03_wp, thr) - - call assert_close(gradient(1, 3), -0.48796348327688E-04_wp, thr) - call assert_close(gradient(2, 7), 0.85632660892001E-04_wp, thr) - call assert_close(gradient(3,12), 0.15057422955536E-04_wp, thr) - - call assert_close(sigma(1,1), 0.80650010267246E-01_wp, thr) - call assert_close(sigma(2,1), -0.20505317558255E-03_wp, thr) - call assert_close(sigma(3,2), 0.21880502391427E-02_wp, thr) - - ! check numerical gradient - do ii = 1, nat, 9 - do jj = mod(ii, 2) + 1, 3, 2 - er = 0.0_wp - el = 0.0_wp - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call mol%update - call neighList%update(mol%xyz, trans) - call neighlist%getNeighs(neighs, 40.0_wp) - call getCoordinationNumber(mol, neighs, neighList, cnType%erf, & - & cn, dcndr, dcndL) - call cutCoordinationNumber(mol%n, cn, dcndr, dcndL, maxCN=8.0_wp) - call getENCharges(env, mol, cn, dcndr, dcndL, q, dqdr, dqdL) - call getCoordinationNumber(mol, neighs, neighList, cnType%cov, & - & cn, dcndr, dcndL) - call d4_gradient(mol, dispm, trans, dparam_pbe, g_a, g_c, wf, 60.0_wp, & - & cn, dcndr, dcndL, q, dqdr, dqdL, er, gdum, sdum) - mol%xyz(jj, ii) = mol%xyz(jj, ii) - 2*step - - call mol%update - call neighList%update(mol%xyz, trans) - call neighlist%getNeighs(neighs, 40.0_wp) - call getCoordinationNumber(mol, neighs, neighList, cnType%erf, & - & cn, dcndr, dcndL) - call cutCoordinationNumber(mol%n, cn, dcndr, dcndL, maxCN=8.0_wp) - call getENCharges(env, mol, cn, dcndr, dcndL, q, dqdr, dqdL) - call getCoordinationNumber(mol, neighs, neighList, cnType%cov, & - & cn, dcndr, dcndL) - call d4_gradient(mol, dispm, trans, dparam_pbe, g_a, g_c, wf, 60.0_wp, & - & cn, dcndr, dcndL, q, dqdr, dqdL, el, gdum, sdum) - - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call assert_close(gradient(jj, ii), (er - el)*step2, thr2) - end do - end do - -! ! check numerical strain derivatives -! trans2 = trans -! eps = unity -! do ii = 1, 3 -! do jj = 1, ii -! er = 0.0_wp -! el = 0.0_wp -! eps(jj, ii) = eps(jj, ii) + step -! mol%lattice(:, :) = matmul(eps, lattice) -! mol%xyz(:, :) = matmul(eps, xyz) -! trans(:, :) = matmul(eps, trans2) -! call mol%update -! call neighList%update(mol%xyz, trans) -! call neighlist%getNeighs(neighs, 40.0_wp) -! call getCoordinationNumber(mol, neighs, neighList, cnType%cov, & -! & cn, dcndr, dcndL) -! call d4_gradient(mol, trans, dparam_pbe, g_a, g_c, wf, 60.0_wp, & -! & cn, dcndr, dcndL, er, gdum, sdum) -! -! eps(jj, ii) = eps(jj, ii) - 2*step -! mol%lattice(:, :) = matmul(eps, lattice) -! mol%xyz(:, :) = matmul(eps, xyz) -! trans(:, :) = matmul(eps, trans2) -! call mol%update -! call neighList%update(mol%xyz, trans) -! call neighlist%getNeighs(neighs, 40.0_wp) -! call getCoordinationNumber(mol, neighs, neighList, cnType%cov, & -! & cn, dcndr, dcndL) -! call d4_gradient(mol, trans, dparam_pbe, g_a, g_c, wf, 60.0_wp, & -! & cn, dcndr, dcndL, el, gdum, sdum) -! -! eps(jj, ii) = eps(jj, ii) + step -! -! call assert_close(sigma(jj, ii), (er - el)*step2, thr2) -! end do -! end do - - call terminate(afail) - -end subroutine test_dftd4_pbc3d_latticepoints - - -subroutine test_dftd4_pbc3d_threebody_neighs - use xtb_mctc_accuracy, only : wp - use assertion - - use xtb_mctc_convert, only : aatoau - - use xtb_type_dispersionmodel, only : TDispersionModel - use xtb_type_environment, only : TEnvironment, init - use xtb_type_molecule, only : TMolecule, init, len - use xtb_type_neighbourlist, only : TNeighbourList, init - use xtb_type_latticepoint, only : TLatticePoint, init - use xtb_type_wignerseitzcell, only : TWignerSeitzCell, init - use xtb_type_param, only : dftd_parameter - - use xtb_disp_coordinationnumber, only : getCoordinationNumber, cnType - use xtb_disp_dftd4, only : d4_atm_gradient, p_refq_goedecker, newD4Model - use xtb_disp_encharges, only : getENCharges - - implicit none - - real(wp),parameter :: thr = 1.0e-10_wp - integer, parameter :: nat = 32 - integer, parameter :: at(nat) = [8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & - & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[4.5853168464880421_wp, 4.9392326929575878_wp, 4.1894081210748118_wp, & - & 5.8862267152491423_wp, 1.1425258978245871_wp, 6.5015058204768126_wp, & - & 1.4284279616220412_wp, 4.6017511285540875_wp, 3.1465884436348119_wp, & - & 2.3323404704521411_wp, 1.4471801154820869_wp, 0.7121932185858125_wp, & - & 4.7333543155561415_wp, 2.7747291872305868_wp, 3.1951352976178122_wp, & - & 5.6617754419101418_wp, 2.2133191164485870_wp, 2.1235404838618126_wp, & - & 5.3107598618381422_wp, 2.6902988056185868_wp, 0.7384466319968125_wp, & - & 4.4947071071761426_wp, 3.9530790692635867_wp, 0.6801776747598124_wp, & - & 4.8005171923760424_wp, 4.9185102874975870_wp, 1.8186363449528122_wp, & - & 4.6951362687070421_wp, 4.2781752812835867_wp, 3.1816411821728123_wp, & - & 1.3838574419160412_wp, 5.2817805008910863_wp, 4.1482702947948136_wp, & - & 1.0268974195990415_wp, 4.7234752637800881_wp, 5.4989995400388123_wp, & - & 2.0852659694760409_wp, 5.0956317453800875_wp, 6.5351699846458127_wp, & - & 2.3344644666691412_wp, -0.0736561690909131_wp, 6.4245628001158135_wp, & - & 2.4894017448231409_wp, 0.6213510313930869_wp, 5.0967297417158131_wp, & - & 1.5745272273791413_wp, 0.1243470825760870_wp, 3.9731040773988129_wp, & - & 5.8221065925130420_wp, 5.3013563342055878_wp, 1.7264876737078123_wp, & - & 3.4487807319551416_wp, 3.6355832152975864_wp, 0.7429568016758125_wp, & - & 4.8499393376520423_wp, 3.4713855169305874_wp, 6.4691872586348129_wp, & - & 0.2495364434351412_wp, 2.4795455690160870_wp, 2.1043557230378123_wp, & - & 5.6691068338331423_wp, 1.1234174220755870_wp, 2.1414388326468128_wp, & - & 3.7072009289431418_wp, 2.4357632918535872_wp, 3.0094700999208119_wp, & - & 4.1414520030430415_wp, 5.7877262477775879_wp, 1.7803680119358125_wp, & - & 5.0142851411171421_wp, 2.4165926460955873_wp, 4.1857610486448129_wp, & - & 3.0280930003030413_wp, 4.6201081184690871_wp, 6.2533190952188136_wp, & - & 0.5863628696651412_wp, 0.5757236365910867_wp, 4.1021714214668128_wp, & - & 2.3776130524831411_wp, 1.6969724987740866_wp, 5.2327688986668139_wp, & - & 1.9486148363011413_wp, 0.4390675147070869_wp, 2.9999022491838123_wp, & - & 3.5312997625581413_wp, 0.4467415528495868_wp, 4.8114121395028135_wp, & - & 6.5089895990100421_wp, 5.2100409408535882_wp, 6.0066553789008132_wp, & - & 0.9001165013630412_wp, 3.6420787128610868_wp, 5.4413106648508132_wp, & - & 1.6012116650460413_wp, 5.6845471271780879_wp, 0.7675566847298124_wp], & - & shape(xyz)) * aatoau - real(wp),parameter :: lattice(3,3) = reshape(& - &[6.4411018522600_wp, 0.0492571261505_wp, 0.2192046129910_wp, & - & 0.0462076831749_wp, 6.6435057067500_wp, 0.1670513770770_wp, & - & 0.2262248220170_wp, -0.9573234940220_wp, 6.7608039126200_wp], & - & shape(lattice)) * aatoau - type(dftd_parameter),parameter :: dparam_pbe = dftd_parameter ( & - & s6=1.0_wp, s8=0.95948085_wp, a1=0.38574991_wp, a2=4.80688534_wp, s9=1.0_wp) - real(wp),parameter :: g_a = 3.0_wp - real(wp),parameter :: g_c = 2.0_wp - real(wp),parameter :: wf = 6.0_wp - integer, parameter :: refqmode = p_refq_goedecker - - type(TMolecule) :: mol - type(TEnvironment) :: env - type(TLatticePoint) :: latp - type(TNeighbourlist) :: neighList - type(TDispersionModel) :: dispm - - integer, allocatable :: neighs(:) - real(wp), allocatable :: trans(:, :), trans2(:, :) - - integer :: ii, jj - real(wp) :: er, el, eps(3, 3) - real(wp), parameter :: step = 1.0e-5_wp, step2 = 0.5_wp/step - real(wp), parameter :: unity(3, 3) = reshape(& - & [1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp], & - & [3, 3]) - real(wp) :: energy, sigma(3, 3), sdum(3, 3) - real(wp), allocatable :: gradient(:, :), gdum(:, :) - real(wp), allocatable :: cn(:), dcndr(:, :, :), dcndL(:, :, :) - real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) - - call init(env) - - call init(mol, at, xyz) - - call newD4Model(dispm,g_a,g_c,refqmode) - allocate(neighs(nat)) - allocate(cn(nat), dcndr(3, nat, nat), dcndL(3, 3, nat)) - allocate(gradient(3, nat), gdum(3, nat)) - - energy = 0.0_wp - gradient(:, :) = 0.0_wp - sigma(:, :) = 0.0_wp - - call init(latp, env, mol, 15.0_wp) ! Fixed cutoff - call latp%getLatticePoints(trans, 15.0_wp) - call init(neighList, len(mol)) - call neighList%generate(env, mol%xyz, 15.0_wp, trans, .false.) - - call neighlist%getNeighs(neighs, 15.0_wp) - call getCoordinationNumber(mol, neighs, neighList, cnType%cov, & - & cn, dcndr, dcndL) - call d4_atm_gradient(mol, dispm, neighs, neighlist, dparam_pbe, g_a, g_c, wf, & - & cn, dcndr, dcndL, energy, gradient, sigma) - - call assert_close(energy, 0.44030151321408E-03_wp, thr) - call assert_close(norm2(gradient), 0.54938536852646E-04_wp, thr) - - call assert_close(gradient(1, 3), -0.44803663456486E-05_wp, thr) - call assert_close(gradient(2, 7), -0.11366396738396E-05_wp, thr) - call assert_close(gradient(3,12), -0.76710649053134E-05_wp, thr) - - call assert_close(sigma(1,1), -0.18373605865520E-03_wp, thr) - call assert_close(sigma(2,1), -0.33090837432067E-04_wp, thr) - call assert_close(sigma(3,2), 0.34358178263607E-04_wp, thr) - - ! check numerical gradient - do ii = 1, nat, 5 - do jj = 1, 3 - er = 0.0_wp - el = 0.0_wp - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call mol%update - call neighList%update(mol%xyz, trans) - call getCoordinationNumber(mol, neighs, neighList, cnType%cov, & - & cn, dcndr, dcndL) - call d4_atm_gradient(mol, dispm, neighs, neighlist, dparam_pbe, & - & g_a, g_c, wf, cn, dcndr, dcndL, er, gdum, sdum) - mol%xyz(jj, ii) = mol%xyz(jj, ii) - 2*step - call mol%update - call neighList%update(mol%xyz, trans) - call getCoordinationNumber(mol, neighs, neighList, cnType%cov, & - & cn, dcndr, dcndL) - call d4_atm_gradient(mol, dispm, neighs, neighlist, dparam_pbe, & - & g_a, g_c, wf, cn, dcndr, dcndL, el, gdum, sdum) - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call assert_close(gradient(jj, ii), (er - el)*step2, thr) - end do - end do - -! ! check numerical strain derivatives -! trans2 = trans -! eps = unity -! do ii = 1, 3 -! do jj = 1, ii -! eps(jj, ii) = eps(jj, ii) + step -! mol%lattice(:, :) = matmul(eps, lattice) -! mol%xyz(:, :) = matmul(eps, xyz) -! trans(:, :) = matmul(eps, trans2) -! call mol%update -! !call getCoordinationNumber(mol, neighs, neighList, cnType%cov, & -! !& cn, dcndr, dcndL) -! call d4_atm_gradient(mol, neighs, neighlist, dparam_pbe, g_a, g_c, wf, & -! & cn, dcndr, dcndL, er, gdum, sdum) -! -! eps(jj, ii) = eps(jj, ii) - 2*step -! mol%lattice(:, :) = matmul(eps, lattice) -! mol%xyz(:, :) = matmul(eps, xyz) -! trans(:, :) = matmul(eps, trans2) -! call mol%update -! call neighList%update(mol%xyz, trans) -! !call getCoordinationNumber(mol, neighs, neighList, cnType%cov, & -! !& cn, dcndr, dcndL) -! call d4_atm_gradient(mol, neighs, neighlist, dparam_pbe, g_a, g_c, wf, & -! & cn, dcndr, dcndL, el, gdum, sdum) -! -! eps(jj, ii) = eps(jj, ii) + step -! -! call assert_close(sigma(jj, ii), (er - el)*step2, thr) -! end do -! end do - - call terminate(afail) -end subroutine test_dftd4_pbc3d_threebody_neighs - - -subroutine test_dftd4_pbc3d_threebody_latp - use xtb_mctc_accuracy, only : wp - use assertion - - use xtb_mctc_convert, only : aatoau - - use xtb_type_dispersionmodel, only : TDispersionModel - use xtb_type_environment, only : TEnvironment, init - use xtb_type_molecule, only : TMolecule, init, len - use xtb_type_neighbourlist, only : TNeighbourList, init - use xtb_type_latticepoint, only : TLatticePoint, init - use xtb_type_wignerseitzcell, only : TWignerSeitzCell, init - use xtb_type_param, only : dftd_parameter - - use xtb_disp_coordinationnumber, only : getCoordinationNumber, cnType - use xtb_disp_dftd4, only : d4_atm_gradient, p_refq_goedecker, newD4Model - use xtb_disp_encharges, only : getENCharges - - implicit none - - real(wp),parameter :: thr = 1.0e-10_wp - integer, parameter :: nat = 32 - integer, parameter :: at(nat) = [8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & - & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[4.5853168464880421_wp, 4.9392326929575878_wp, 4.1894081210748118_wp, & - & 5.8862267152491423_wp, 1.1425258978245871_wp, 6.5015058204768126_wp, & - & 1.4284279616220412_wp, 4.6017511285540875_wp, 3.1465884436348119_wp, & - & 2.3323404704521411_wp, 1.4471801154820869_wp, 0.7121932185858125_wp, & - & 4.7333543155561415_wp, 2.7747291872305868_wp, 3.1951352976178122_wp, & - & 5.6617754419101418_wp, 2.2133191164485870_wp, 2.1235404838618126_wp, & - & 5.3107598618381422_wp, 2.6902988056185868_wp, 0.7384466319968125_wp, & - & 4.4947071071761426_wp, 3.9530790692635867_wp, 0.6801776747598124_wp, & - & 4.8005171923760424_wp, 4.9185102874975870_wp, 1.8186363449528122_wp, & - & 4.6951362687070421_wp, 4.2781752812835867_wp, 3.1816411821728123_wp, & - & 1.3838574419160412_wp, 5.2817805008910863_wp, 4.1482702947948136_wp, & - & 1.0268974195990415_wp, 4.7234752637800881_wp, 5.4989995400388123_wp, & - & 2.0852659694760409_wp, 5.0956317453800875_wp, 6.5351699846458127_wp, & - & 2.3344644666691412_wp, -0.0736561690909131_wp, 6.4245628001158135_wp, & - & 2.4894017448231409_wp, 0.6213510313930869_wp, 5.0967297417158131_wp, & - & 1.5745272273791413_wp, 0.1243470825760870_wp, 3.9731040773988129_wp, & - & 5.8221065925130420_wp, 5.3013563342055878_wp, 1.7264876737078123_wp, & - & 3.4487807319551416_wp, 3.6355832152975864_wp, 0.7429568016758125_wp, & - & 4.8499393376520423_wp, 3.4713855169305874_wp, 6.4691872586348129_wp, & - & 0.2495364434351412_wp, 2.4795455690160870_wp, 2.1043557230378123_wp, & - & 5.6691068338331423_wp, 1.1234174220755870_wp, 2.1414388326468128_wp, & - & 3.7072009289431418_wp, 2.4357632918535872_wp, 3.0094700999208119_wp, & - & 4.1414520030430415_wp, 5.7877262477775879_wp, 1.7803680119358125_wp, & - & 5.0142851411171421_wp, 2.4165926460955873_wp, 4.1857610486448129_wp, & - & 3.0280930003030413_wp, 4.6201081184690871_wp, 6.2533190952188136_wp, & - & 0.5863628696651412_wp, 0.5757236365910867_wp, 4.1021714214668128_wp, & - & 2.3776130524831411_wp, 1.6969724987740866_wp, 5.2327688986668139_wp, & - & 1.9486148363011413_wp, 0.4390675147070869_wp, 2.9999022491838123_wp, & - & 3.5312997625581413_wp, 0.4467415528495868_wp, 4.8114121395028135_wp, & - & 6.5089895990100421_wp, 5.2100409408535882_wp, 6.0066553789008132_wp, & - & 0.9001165013630412_wp, 3.6420787128610868_wp, 5.4413106648508132_wp, & - & 1.6012116650460413_wp, 5.6845471271780879_wp, 0.7675566847298124_wp], & - & shape(xyz)) * aatoau - real(wp),parameter :: lattice(3,3) = reshape(& - &[6.4411018522600_wp, 0.0492571261505_wp, 0.2192046129910_wp, & - & 0.0462076831749_wp, 6.6435057067500_wp, 0.1670513770770_wp, & - & 0.2262248220170_wp, -0.9573234940220_wp, 6.7608039126200_wp], & - & shape(lattice)) * aatoau - type(dftd_parameter),parameter :: dparam_pbe = dftd_parameter ( & - & s6=1.0_wp, s8=0.95948085_wp, a1=0.38574991_wp, a2=4.80688534_wp, s9=1.0_wp) - real(wp),parameter :: g_a = 3.0_wp - real(wp),parameter :: g_c = 2.0_wp - real(wp),parameter :: wf = 6.0_wp - integer, parameter :: refqmode = p_refq_goedecker - - type(TMolecule) :: mol - type(TEnvironment) :: env - type(TLatticePoint) :: latp - type(TNeighbourlist) :: neighList - type(TDispersionModel) :: dispm - - integer, allocatable :: neighs(:) - real(wp), allocatable :: trans(:, :), trans2(:, :) - - integer :: ii, jj - real(wp) :: er, el, eps(3, 3) - real(wp), parameter :: step = 1.0e-5_wp, step2 = 0.5_wp/step - real(wp), parameter :: unity(3, 3) = reshape(& - & [1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp], & - & [3, 3]) - real(wp) :: energy, sigma(3, 3), sdum(3, 3) - real(wp), allocatable :: gradient(:, :), gdum(:, :) - real(wp), allocatable :: cn(:), dcndr(:, :, :), dcndL(:, :, :) - real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) - - call init(env) - - call init(mol, at, xyz) - - call newD4Model(dispm,g_a,g_c,refqmode) - allocate(neighs(nat)) - allocate(cn(nat), dcndr(3, nat, nat), dcndL(3, 3, nat)) - allocate(gradient(3, nat), gdum(3, nat)) - - energy = 0.0_wp - gradient(:, :) = 0.0_wp - sigma(:, :) = 0.0_wp - - call init(latp, env, mol, 15.0_wp) ! Fixed cutoff - call latp%getLatticePoints(trans, 15.0_wp) - call init(neighList, len(mol)) - call neighList%generate(env, mol%xyz, 15.0_wp, trans, .false.) - - call neighlist%getNeighs(neighs, 15.0_wp) - call getCoordinationNumber(mol, neighs, neighList, cnType%cov, & - & cn, dcndr, dcndL) - call d4_atm_gradient(mol, dispm, trans, dparam_pbe, g_a, g_c, wf, 15.0_wp, & - & cn, dcndr, dcndL, energy, gradient, sigma) - - call assert_close(energy, 0.44070137748975E-03_wp, thr) - call assert_close(norm2(gradient), 0.54976067894467E-04_wp, thr) - - call assert_close(gradient(1, 3), -0.44417914354499E-05_wp, thr) - call assert_close(gradient(2, 7), -0.11543946516301E-05_wp, thr) - call assert_close(gradient(3,12), -0.76778342664578E-05_wp, thr) - - call assert_close(sigma(1,1), -0.18394332445576E-03_wp, thr) - call assert_close(sigma(2,1), -0.33093630257770E-04_wp, thr) - call assert_close(sigma(3,2), 0.34563088053137E-04_wp, thr) - - ! check numerical gradient - do ii = 1, nat, 5 - do jj = 1, 3 - er = 0.0_wp - el = 0.0_wp - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call mol%update - call neighList%update(mol%xyz, trans) - call getCoordinationNumber(mol, neighs, neighList, cnType%cov, & - & cn, dcndr, dcndL) - call d4_atm_gradient(mol, dispm, trans, dparam_pbe, g_a, g_c, wf, & - & 15.0_wp, cn, dcndr, dcndL, er, gdum, sdum) - mol%xyz(jj, ii) = mol%xyz(jj, ii) - 2*step - call mol%update - call neighList%update(mol%xyz, trans) - call getCoordinationNumber(mol, neighs, neighList, cnType%cov, & - & cn, dcndr, dcndL) - call d4_atm_gradient(mol, dispm, trans, dparam_pbe, g_a, g_c, wf, & - & 15.0_wp, cn, dcndr, dcndL, el, gdum, sdum) - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call assert_close(gradient(jj, ii), (er - el)*step2, thr) - end do - end do - -! ! check numerical strain derivatives -! trans2 = trans -! eps = unity -! do ii = 1, 3 -! do jj = 1, ii -! eps(jj, ii) = eps(jj, ii) + step -! mol%lattice(:, :) = matmul(eps, lattice) -! mol%xyz(:, :) = matmul(eps, xyz) -! trans(:, :) = matmul(eps, trans2) -! call mol%update -! !call getCoordinationNumber(mol, neighs, neighList, cnType%cov, & -! !& cn, dcndr, dcndL) -! call d4_atm_gradient(mol, neighs, neighlist, dparam_pbe, g_a, g_c, wf, & -! & cn, dcndr, dcndL, er, gdum, sdum) -! -! eps(jj, ii) = eps(jj, ii) - 2*step -! mol%lattice(:, :) = matmul(eps, lattice) -! mol%xyz(:, :) = matmul(eps, xyz) -! trans(:, :) = matmul(eps, trans2) -! call mol%update -! call neighList%update(mol%xyz, trans) -! !call getCoordinationNumber(mol, neighs, neighList, cnType%cov, & -! !& cn, dcndr, dcndL) -! call d4_atm_gradient(mol, neighs, neighlist, dparam_pbe, g_a, g_c, wf, & -! & cn, dcndr, dcndL, el, gdum, sdum) -! -! eps(jj, ii) = eps(jj, ii) + step -! -! call assert_close(sigma(jj, ii), (er - el)*step2, thr) -! end do -! end do - - call terminate(afail) -end subroutine test_dftd4_pbc3d_threebody_latp diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/eeq.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/eeq.f90 deleted file mode 100644 index c8d48c4..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/eeq.f90 +++ /dev/null @@ -1,336 +0,0 @@ -subroutine test_eeq_water - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - use xtb_coulomb_gaussian, only : TGaussianSmeared, init - use xtb_disp_coordinationnumber, only : getCoordinationNumber, cnType - use xtb_type_environment, only : TEnvironment, init - use xtb_type_molecule, only : TMolecule, init, len - use xtb_type_latticepoint, only : TLatticePoint, init - use xtb_xtb_eeq - implicit none - real(wp), parameter :: thr = 1.0e-10_wp - - integer, parameter :: nat = 3 - integer, parameter :: at(nat) = [8,1,1] - real(wp), parameter :: xyz(3,nat) = reshape([& - & 0.00000000000000_wp, 0.00000000000000_wp, -0.73578586109551_wp, & - & 1.44183152868459_wp, 0.00000000000000_wp, 0.36789293054775_wp, & - &-1.44183152868459_wp, 0.00000000000000_wp, 0.36789293054775_wp],& - & shape(xyz)) - real(wp), parameter :: chi(1, 2) = reshape(& - & [1.56866440_wp, 1.23695041_wp], [1, 2]) - real(wp), parameter :: gam(1, 2) = reshape(& - & [0.03151644_wp,-0.35015861_wp], [1, 2]) - real(wp), parameter :: kcn(1, 2) = reshape(& - & [0.11689703_wp, 0.04916110_wp], [1, 2]) - real(wp), parameter :: alp(1, 2) = reshape(& - & [1.23166285_wp, 0.55159092_wp], [1, 2]) - - type(TMolecule) :: mol - type(TLatticePoint) :: latp - type(TEnvironment) :: env - type(TGaussianSmeared) :: coulomb - type(TENEquilibration) :: eeq - - logical :: exitRun - real(wp) :: energy, sigma(3,3) - real(wp), allocatable :: trans(:,:) - real(wp), allocatable :: cn(:), dcndr(:,:,:), dcndL(:,:,:) - real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) - real(wp), allocatable :: gradient(:,:), qsh(:) - - call init(env) - - call init(mol, at, xyz) - call init(latp, env, mol, 40.0_wp) ! Fixed cutoff - call env%checkpoint("Lattice point init failed") - call init(coulomb, env, mol, alp) - call env%checkpoint("Coulomb evaluator init failed") - call init(eeq, env, chi, kcn, gam) - call env%checkpoint("EN-Equilibration init failed") - - allocate(gradient(3, nat)) - allocate(cn(nat), dcndr(3, nat, nat), dcndL(3, 3, nat)) - allocate(q(nat), dqdr(3, nat, nat), dqdL(3, 3, nat)) - energy = 0.0_wp - gradient(:, :) = 0.0_wp - sigma(:, :) = 0.0_wp - - call latp%getLatticePoints(trans, 40.0_wp) - - call getCoordinationNumber(mol, trans, 40.0_wp, cnType%erf, & - & cn, dcndr, dcndL) - - call assert_close(cn(1),1.9895544848535_wp,thr) - call assert_close(cn(2),cn(3), thr) - call assert_close(cn(1),cn(2)+cn(3), thr) - - call assert_close(dcndr(3,1,1), 0.80973198569003E-01_wp,thr) - call assert_close(dcndr(1,2,1),-0.52891163425093E-01_wp,thr) - call assert_close(dcndr(3,1,3), 0.40486599284501E-01_wp,thr) - - call eeq%chargeEquilibration(env, mol, coulomb, cn, dcndr, dcndL, & - & energy, gradient, sigma, q, qsh, dqdr, dqdL) - call env%checkpoint("Charge equilibration failed") - - ! test electrostatic energy - call assert_close(energy,-0.64308088326667E-01_wp,thr) - - ! test molecular gradient of ES, also check symmetry - call assert_close(gradient(3,1),-0.44053032330503E-01_wp,thr) - call assert_close(gradient(3,2),gradient(3,3), thr) - call assert_close(gradient(1,2), 0.18102071270235E-01_wp,thr) - - ! test for charge constraint - call assert_close(sum(q),0.0_wp, thr) - call assert_close(q(1),-0.59582744684480_wp,thr) - - ! test derivative of partial charges - call assert_close(dqdr(3,1,1),-0.41466764014389E+00_wp,thr) - call assert_close(dqdr(1,2,1), 0.17196993288918E+00_wp,thr) - call assert_close(dqdr(1,3,2), 0.18631993794394E-01_wp,thr) - call assert_close(dqdr(2,1,3), 0.00000000000000E+00_wp,thr) - - call terminate(afail) -end subroutine test_eeq_water - - -subroutine test_eeq_ewald - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - use xtb_coulomb_gaussian, only : TGaussianSmeared, init - use xtb_disp_coordinationnumber, only : getCoordinationNumber, cnType, & - & cutCoordinationNumber - use xtb_type_environment, only : TEnvironment, init - use xtb_type_molecule, only : TMolecule, init, len - use xtb_type_latticepoint, only : TLatticePoint, init - use xtb_xtb_eeq - use xtb_disp_ncoord - use xtb_pbc_tools - implicit none - real(wp),parameter :: thr = 1.0e-9_wp - real(wp),parameter :: thr2 = 1.0e-6_wp - integer, parameter :: nat = 6 - integer, parameter :: at(nat) = [14,14,8,8,8,8] - real(wp),parameter :: abc(3,nat) = reshape(& - &[.095985472469032_wp, .049722204206931_wp, 0.10160624337938_wp, & - & 0.54722204206931_wp, 0.52863628207623_wp, 0.38664208660311_wp, & - & 0.29843937068984_wp, 0.39572194413818_wp, 0.20321248675876_wp, & - & 0.23364982659922_wp, 0.85647058758674_wp, 0.31884968761485_wp, & - & 0.72250232459952_wp, 0.65548544066844_wp, .056207709103487_wp, & - & 0.70514214000043_wp, 0.28321754549582_wp, 0.36424822189074_wp],& - & shape(abc)) - real(wp),parameter :: lattice(3,3) = reshape(& - &[ 8.7413053236641_wp, 0.0000000000000_wp, 0.0000000000000_wp, & - & 0.0000000000000_wp, 8.7413053236641_wp, 0.0000000000000_wp, & - & 0.0000000000000_wp, 0.0000000000000_wp, 8.7413053236641_wp], & - & shape(lattice)) - real(wp), allocatable :: xyz(:, :) - real(wp), parameter :: chi(1, 2) = reshape(& - & [ 1.12306840_wp, 1.56866440_wp], [1, 2]) - real(wp), parameter :: gam(1, 2) = reshape(& - & [ 0.13155266_wp, 0.03151644_wp], [1, 2]) - real(wp), parameter :: kcn(1, 2) = reshape(& - & [-0.04964052_wp, 0.11689703_wp], [1, 2]) - real(wp), parameter :: alp(1, 2) = reshape(& - & [ 1.54075036_wp, 1.23166285_wp], [1, 2]) - - type(TMolecule) :: mol - type(TLatticePoint) :: latp - type(TEnvironment) :: env - type(TGaussianSmeared) :: coulomb - type(TENEquilibration) :: eeq - - logical :: exitRun - integer :: ii, jj, kk - real(wp) :: energy, sigma(3,3) - real(wp) :: er, el, eps(3, 3) - real(wp), parameter :: unity(3, 3) = reshape(& - & [1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp], & - & [3, 3]) - real(wp), parameter :: step = 1.0e-6_wp, step2 = 0.5_wp/step - real(wp), allocatable :: trans(:,:), trans2(:, :) - real(wp), allocatable :: cn(:), dcndr(:,:,:), dcndL(:,:,:) - real(wp), allocatable :: q(:), dqdr(:,:,:), dqdL(:,:,:) - real(wp), allocatable :: gradient(:,:), qsh(:) - real(wp), allocatable :: qr(:), ql(:) - - allocate(xyz(3, nat)) - call coord_trafo(nat, lattice, abc, xyz) - - call init(env) - - call init(mol, at, xyz, lattice=lattice) - call init(latp, env, mol, 40.0_wp) ! Fixed cutoff - call env%checkpoint("Lattice point init failed") - call init(coulomb, env, mol, alp) - call env%checkpoint("Coulomb evaluator init failed") - call init(eeq, env, chi, kcn, gam) - call env%checkpoint("EN-Equilibration init failed") - - allocate(cn(nat), dcndr(3,nat,nat), dcndL(3,3,nat)) - allocate(q(nat), dqdr(3,nat,nat), dqdL(3,3,nat)) - allocate(gradient(3,nat)) - - gradient = 0.0_wp - energy = 0.0_wp - sigma = 0.0_wp - - call latp%getLatticePoints(trans, 40.0_wp) - - call getCoordinationNumber(mol, trans, 40.0_wp, cnType%erf, & - & cn, dcndr, dcndL) - - call assert_close(cn(2),3.6864725130236_wp,thr) - call assert_close(cn(5),1.0523558225297_wp,thr) - call assert_close(cn(6),1.1699488478421_wp,thr) - - call assert_close(dcndr(2,3,2), 0.24281192795725E-02_wp,thr) - call assert_close(dcndr(1,6,6), 0.42240789876965E+00_wp,thr) - call assert_close(dcndr(1,1,2), 0.71913132896636E-01_wp,thr) - - call assert_close(dcndL(1,3,4),-0.36068395425405_wp,thr) - call assert_close(dcndL(3,3,1),-0.92808088688242_wp,thr) - call assert_close(dcndL(2,1,3),-0.44871260782914_wp,thr) - - call eeq%chargeEquilibration(env, mol, coulomb, cn, dcndr, dcndL, & - & energy, gradient, sigma, q, qsh, dqdr, dqdL) - call env%checkpoint("Charge equilibration failed") - - call assert_close(energy,-0.13262207653027_wp,thr) - - call assert_close(sum(q),0.0_wp, thr) - call assert_close(q(1), 0.56976165345597_wp,thr) - call assert_close(q(3),-0.24549792737727_wp,thr) - call assert_close(q(4),-0.30064628677070_wp,thr) - - if (afail > 0) call terminate(afail) - - ! check numerical gradient - allocate(qr(nat), ql(nat)) - do ii = 1, nat - do jj = 1, 3 - er = 0.0_wp - el = 0.0_wp - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call mol%update - call coulomb%update(env, mol) - call getCoordinationNumber(mol, trans, 40.0_wp, cnType%erf, & - & cn, dcndr, dcndL) - call eeq%chargeEquilibration(env, mol, coulomb, cn, dcndr, dcndL, & - & er, qat=qr) - mol%xyz(jj, ii) = mol%xyz(jj, ii) - 2*step - call mol%update - call coulomb%update(env, mol) - call getCoordinationNumber(mol, trans, 40.0_wp, cnType%erf, & - & cn, dcndr, dcndL) - call eeq%chargeEquilibration(env, mol, coulomb, cn, dcndr, dcndL, & - & el, qat=ql) - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call assert_close(gradient(jj, ii), (er - el)*step2, thr) - do kk = 1, nat - call assert_close(dqdr(jj, ii, kk), (qr(kk) - ql(kk))*step2, thr) - end do - end do - end do - - if (afail > 0) call terminate(afail) - - ! check numerical strain derivatives - trans2 = trans - eps = unity - do ii = 1, 3 - do jj = 1, ii - er = 0.0_wp - el = 0.0_wp - eps(jj, ii) = eps(jj, ii) + step - mol%lattice(:, :) = matmul(eps, lattice) - mol%xyz(:, :) = matmul(eps, xyz) - trans(:, :) = matmul(eps, trans2) - call mol%update - call coulomb%update(env, mol) - call getCoordinationNumber(mol, trans, 40.0_wp, cnType%erf, & - & cn, dcndr, dcndL) - call eeq%chargeEquilibration(env, mol, coulomb, cn, dcndr, dcndL, & - & er, qat=qr) - - eps(jj, ii) = eps(jj, ii) - 2*step - mol%lattice(:, :) = matmul(eps, lattice) - mol%xyz(:, :) = matmul(eps, xyz) - trans(:, :) = matmul(eps, trans2) - call mol%update - call coulomb%update(env, mol) - call getCoordinationNumber(mol, trans, 40.0_wp, cnType%erf, & - & cn, dcndr, dcndL) - call eeq%chargeEquilibration(env, mol, coulomb, cn, dcndr, dcndL, & - & el, qat=ql) - - eps(jj, ii) = eps(jj, ii) + step - - call assert_close(sigma(jj, ii), (er - el)*step2, thr2) - do kk = 1, nat - call assert_close(dqdL(jj, ii, kk), (qr(kk) - ql(kk))*step2, thr2) - end do - end do - end do - - if (afail > 0) call terminate(afail) - - ! reset energy, gradient and stress - energy = 0.0_wp - gradient(:, :) = 0.0_wp - sigma(:, :) = 0.0_wp - trans(:, :) = trans2 - - mol%lattice(:, :) = lattice - mol%xyz(:, :) = xyz - call mol%update - call coulomb%update(env, mol) - call getCoordinationNumber(mol, trans, 40.0_wp, cnType%erf, & - & cn, dcndr, dcndL) - call cutCoordinationNumber(nat, cn, dcndr, dcndL, maxCN=8.0_wp) - - call assert_close(cn(2),3.6735104771649_wp,thr) - call assert_close(cn(5),1.0517307940776_wp,thr) - call assert_close(cn(6),1.1692040350311_wp,thr) - - call assert_close(dcndr(2,3,2), 0.23960452277676E-02_wp,thr) - call assert_close(dcndr(1,6,6), 0.42195185201461E+00_wp,thr) - call assert_close(dcndr(1,1,2), 0.70963201989459E-01_wp,thr) - - call assert_close(dcndL(1,3,4),-0.36002844990181_wp,thr) - call assert_close(dcndL(3,3,1),-0.92527392943064_wp,thr) - call assert_close(dcndL(2,1,3),-0.44767072306065_wp,thr) - - call eeq%chargeEquilibration(env, mol, coulomb, cn, dcndr, dcndL, & - & energy, gradient, sigma, q, qsh, dqdr, dqdL) - call env%checkpoint("Charge equilibration failed") - - call assert_close(energy,-0.13281818007229_wp,thr) - - call assert_close(gradient(2,1), 0.97364690950909E-02_wp,thr) - call assert_close(gradient(1,3),-0.32536878267545E-02_wp,thr) - call assert_close(gradient(3,5), 0.72645758604223E-03_wp,thr) - call assert_close(gradient(1,6), 0.17141994546793E-01_wp,thr) - - call assert_close(sigma(1,1),-0.71215570232998E-01_wp,thr) - call assert_close(sigma(2,3),-0.15833762501521E-01_wp,thr) - call assert_close(sigma(3,1), 0.25423858284897E-01_wp,thr) - - call assert_close(sum(q),0.0_wp, thr) - call assert_close(q(1), 0.57003309593516_wp,thr) - call assert_close(q(3),-0.24580661514550_wp,thr) - call assert_close(q(4),-0.30087488142104_wp,thr) - - call assert_close(dqdr(1,4,2),-0.18544856267141E-01_wp,thr) - call assert_close(dqdr(1,2,2), 0.58677578747262E-01_wp,thr) - call assert_close(dqdr(3,1,4),-0.78746078692863E-01_wp,thr) - - call assert_close(dqdL(2,3,2),-0.21027678205985E-01_wp,thr) - call assert_close(dqdL(3,2,1), 0.83475462871348E-01_wp,thr) - call assert_close(dqdL(1,1,5), 0.81210808302498E-02_wp,thr) - - call terminate(afail) -end subroutine test_eeq_ewald diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/eeq_model.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/eeq_model.f90 deleted file mode 100644 index 89cb3fa..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/eeq_model.f90 +++ /dev/null @@ -1,268 +0,0 @@ -subroutine test_eeq_model_gbsa - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - use assertion - use xtb_type_environment - use xtb_type_molecule - use xtb_type_param - use xtb_solv_gbsa - use xtb_solv_input - use xtb_solv_model - use xtb_solv_state - use xtb_disp_coordinationnumber, only : getCoordinationNumber, cnType - use xtb_eeq - use xtb_chargemodel - use xtb_solv_kernel - implicit none - - real(wp),parameter :: thr = 1.0e-10_wp - integer, parameter :: nat = 8 - integer, parameter :: at(nat) = [82,1,1,1,1,52,1,1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[0.00607452450000_wp,-4.06569893412500_wp, 0.00000000000000_wp, & - &-0.10304014450000_wp,-0.81095583012500_wp, 0.00000000000000_wp, & - &-1.48984957750000_wp,-5.20124851012500_wp, 2.65857423800000_wp, & - &-1.48984957750000_wp,-5.20124851012500_wp,-2.65857423800000_wp, & - & 3.11171824650000_wp,-5.04151186112500_wp, 0.00000000000000_wp, & - & 0.00607452450000_wp, 5.31621802187500_wp, 0.00000000000000_wp, & - & 2.16097631450000_wp, 7.52891897087500_wp, 0.00000000000000_wp, & - &-2.20210431050000_wp, 7.47552665287500_wp, 0.00000000000000_wp], shape(xyz)) - integer, parameter :: iunit = stdout - real(wp),parameter :: temp = 298.15_wp - - type(TMolecule) :: mol - type(chrg_parameter) :: chrgeq - type(TBorn) :: gbsa - type(TSolvInput) :: input - type(TSolvModel) :: model - type(TEnvironment) :: env - real(wp), parameter :: trans(3, 1) = 0.0_wp - real(wp) :: es,gsolv,sigma(3,3) - real(wp),allocatable :: cn(:),dcndr(:,:,:),dcndL(:,:,:) - real(wp),allocatable :: q(:),dqdr(:,:,:),dqdL(:,:,:),ges(:,:) - - allocate(cn(nat),dcndr(3,nat,nat),dcndL(3,3,nat), & - & q(nat),dqdr(3,nat,nat),ges(3,nat)) - es = 0.0_wp - ges = 0.0_wp - - call init(env) - call init(mol, at, xyz) - - call getCoordinationNumber(mol, trans, 40.0_wp, cnType%erf, cn, dcndr, dcndL) - call assert_close(cn(1),3.9364408722599_wp,thr) - call assert_close(cn(6),1.9734817313511_wp,thr) - - ! test CN derivative, correct summation of diagonals - call assert_close(dcndr(2,1,5),-0.30966754386801E-01_wp,thr) - call assert_close(dcndr(1,3,2),-0.00000000000000E+00_wp,thr) - call assert_close(dcndr(2,1,6), 0.24290126624329E-05_wp,thr) - - call new_charge_model_2019(chrgeq,mol%n,mol%at) - call eeq_chrgeq(mol,env,chrgeq,cn,dcndr,dcndL,q,dqdr,dqdL,es,ges,sigma, & - & .false.,.true.,.true.) - - ! test electrostatic energy - call assert_close(es,-0.10559262715710E-01_wp,thr) - - ! test molecular gradient of ES, also check symmetry - call assert_close(ges(2,5), 0.45485199335534E-04_wp,thr) - call assert_close(ges(3,3),-0.62757274919919E-04_wp,thr) - call assert_close(ges(1,2), 0.70062774412852E-05_wp,thr) - - ! test for charge constraint - call assert_close(sum(q),0.0_wp, thr) - call assert_close(q(1),0.21873929670215_wp,thr) - - ! test derivative of partial charges - call assert_close(dqdr(2,1,6),-0.32458122507411E-02_wp,thr) - call assert_close(dqdr(3,2,1), 0.00000000000000E+00_wp,thr) - call assert_close(dqdr(1,3,2), 0.27025784902288E-03_wp,thr) - call assert_close(dqdr(2,8,5), 0.36651303109315E-03_wp,thr) - - es = 0.0_wp - ges = 0.0_wp - q = 0.0_wp - dqdr = 0.0_wp - - input = TSolvInput(solvent='ch2cl2', alpb=.false., kernel=gbKernel%still, & - & state=solutionState%gsolv) - call init(model, env, input, 2) - call newBornModel(model, env, gbsa, mol%at) - call gbsa%update(env, mol%at, mol%xyz) - - es = gbsa%gsasa + gbsa%gshift - ges = gbsa%dsdr - call eeq_chrgeq(mol,env,chrgeq,gbsa,cn,dcndr,q,dqdr,es,gsolv,ges, & - & .false.,.true.,.true.) - - ! test electrostatic energy - call assert_close(es,-0.18723100944150E-01_wp,thr) - - ! test molecular gradient of ES, also check symmetry - call assert_close(ges(2,5), 0.15098175186158E-03_wp,thr) - call assert_close(ges(3,3),-0.42131892534669E-03_wp,thr) - call assert_close(ges(1,2), 0.28893943115425E-04_wp,thr) - - ! test for charge constraint - call assert_close(sum(q),0.0_wp,thr) - call assert_close(q(1), 0.22653931001924E+00_wp,thr) - call assert_close(q(2),-0.20322834228298E-01_wp,thr) - call assert_close(q(3),-0.26032042423717E-01_wp,thr) - call assert_close(q(4),-0.26032042423717E-01_wp,thr) - call assert_close(q(5),-0.25976606121313E-01_wp,thr) - call assert_close(q(6),-0.18580233359855E+00_wp,thr) - call assert_close(q(7), 0.28815815576667E-01_wp,thr) - call assert_close(q(8), 0.28810733199693E-01_wp,thr) - - !call assert_close(dqdr(2,1,6),-0.21098409244566E-02_wp,thr) - !call assert_close(dqdr(3,2,1), 0.00000000000000E+00_wp,thr) - !call assert_close(dqdr(1,3,2), 0.37653484040321E-03_wp,thr) - !call assert_close(dqdr(2,8,5), 0.82628766939384E-03_wp,thr) - - call mol%deallocate - - ! done: everythings fine - call terminate(afail) - -end subroutine test_eeq_model_gbsa - -subroutine test_eeq_model_hbond - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - use assertion - stop 77 - call terminate(afail) -end subroutine test_eeq_model_hbond - -subroutine test_eeq_model_salt - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - use xtb_mctc_convert, only : aatoau - use assertion - use xtb_type_environment - use xtb_type_molecule - use xtb_type_param - use xtb_solv_gbsa - use xtb_solv_input - use xtb_solv_model - use xtb_solv_state - use xtb_disp_coordinationnumber, only : getCoordinationNumber, cnType - use xtb_eeq - use xtb_chargemodel - use xtb_solv_kernel - implicit none - - real(wp),parameter :: thr = 1.0e-10_wp - integer, parameter :: nat = 12 - integer, parameter :: at(nat) = [9,1,6,6,6,6,6,6,9,1,1,9] - real(wp),parameter :: xyz(3,nat) = reshape([& - &-3.61707571665846_wp,-2.21326241566733_wp,-0.20914111039455_wp, & - &-4.12085912923274_wp, 2.64361027892242_wp,-0.77360733295900_wp, & - & 0.70571179547784_wp,-1.46804568562192_wp, 0.40260319330016_wp, & - &-1.70284271199247_wp,-0.55881754958407_wp,-0.07245619686109_wp, & - &-2.22721391221737_wp, 1.98624548249273_wp,-0.40689082126896_wp, & - &-0.21016646823535_wp, 3.64828289401216_wp,-0.24136575031326_wp, & - & 2.24393351740138_wp, 2.86731529508407_wp, 0.23334807696843_wp, & - & 2.63467443489279_wp, 0.29590222227677_wp, 0.54871426109542_wp, & - &-0.65510226134586_wp, 6.12711283170949_wp,-0.54503487549757_wp, & - & 3.78023043231610_wp, 4.20058933929303_wp, 0.35763959771486_wp, & - & 1.05737533649814_wp,-3.45504988937755_wp, 0.68084171455529_wp, & - & 4.98699896397970_wp,-0.51782531551223_wp, 1.02289296328971_wp], shape(xyz)) - integer, parameter :: iunit = stdout - real(wp),parameter :: temp = 298.15_wp - - type(TMolecule) :: mol - type(chrg_parameter) :: chrgeq - type(TBorn) :: gbsa - type(TSolvInput) :: input - type(TSolvModel) :: model - type(TEnvironment) :: env - real(wp), parameter :: trans(3, 1) = 0.0_wp - real(wp) :: es,gsolv,sigma(3,3) - real(wp),allocatable :: cn(:),dcndr(:,:,:),dcndL(:,:,:) - real(wp),allocatable :: q(:),dqdr(:,:,:),dqdL(:,:,:),ges(:,:) - real(wp),allocatable :: fgb(:,:),fhb(:) - - allocate( cn(nat),dcndr(3,nat,nat),dcndL(3,3,nat), & - & q(nat),dqdr(3,nat,nat),ges(3,nat)) - es = 0.0_wp - ges = 0.0_wp - - call init(env) - call init(mol, at, xyz) - - call getCoordinationNumber(mol, trans, 40.0_wp, cnType%erf, cn, dcndr, dcndL) - - call new_charge_model_2019(chrgeq,mol%n,mol%at) - call eeq_chrgeq(mol,env,chrgeq,cn,dcndr,dcndL,q,dqdr,dqdL,es,ges,sigma, & - & .false.,.true.,.true.) - - ! test electrostatic energy - call assert_close(es,-0.64149462344256E-01_wp,thr) - - ! test molecular gradient of ES, also check symmetry - call assert_close(ges(2,7),-0.52237685114757E-03_wp,thr) - call assert_close(ges(3,3),-0.10347464904462E-03_wp,thr) - call assert_close(ges(1,9),-0.19202182317373E-03_wp,thr) - - ! test for charge constraint - call assert_close(sum(q),0.0_wp, thr) - call assert_close(q(1),-0.20644568417986E+00_wp,thr) - call assert_close(q(8), 0.83875312119020E-01_wp,thr) - - ! test derivative of partial charges - call assert_close(dqdr(2,2,6),-0.93834552520241E-02_wp,thr) - call assert_close(dqdr(3,3,1),-0.24876158910325E-03_wp,thr) - call assert_close(dqdr(1,5,2),-0.15306250365591E-01_wp,thr) - call assert_close(dqdr(2,8,7),-0.92052318691156E-02_wp,thr) - - es = 0.0_wp - ges = 0.0_wp - q = 0.0_wp - dqdr = 0.0_wp - - input = TSolvInput(solvent='ch2cl2', alpb=.false., kernel=gbKernel%still, & - & state=solutionState%gsolv, ionStrength=0.001_wp, ionRad=1.0_wp*aatoau) - call init(model, env, input, 2) - call newBornModel(model, env, gbsa, mol%at) - call gbsa%update(env, mol%at, mol%xyz) - - es = gbsa%gsasa + gbsa%gshift - ges = gbsa%dsdr - call eeq_chrgeq(mol,env,chrgeq,gbsa,cn,dcndr,q,dqdr,es,gsolv,ges, & - & .false.,.true.,.true.) - - ! test electrostatic energy - call assert_close(es,-0.73041696453862E-01_wp,thr) - - ! test molecular gradient of ES, also check symmetry - call assert_close(ges(2,7),-0.54144355306156E-03_wp,thr) - call assert_close(ges(3,3),-0.13994375398115E-03_wp,thr) - call assert_close(ges(1,9),-0.72309374268259E-04_wp,thr) - - ! test for charge constraint - call assert_close(sum(q),0.0_wp,thr) - call assert_close(q( 1),-0.22628341725089E+00_wp,thr) - call assert_close(q( 2), 0.17181969742365E+00_wp,thr) - call assert_close(q( 3),-0.31688852764536E-01_wp,thr) - call assert_close(q( 4), 0.86131431150190E-01_wp,thr) - call assert_close(q( 5),-0.31623215923196E-01_wp,thr) - call assert_close(q( 6), 0.86034414210273E-01_wp,thr) - call assert_close(q( 7),-0.31614086140679E-01_wp,thr) - call assert_close(q( 8), 0.86132083253082E-01_wp,thr) - call assert_close(q( 9),-0.22624788057207E+00_wp,thr) - call assert_close(q(10), 0.17181804147276E+00_wp,thr) - call assert_close(q(11), 0.17180510824691E+00_wp,thr) - call assert_close(q(12),-0.22628332310549E+00_wp,thr) - - ! test derivative of partial charges (still incorrect) - !call assert_close(dqdr(2,2,6),-0.88602533712134E-02_wp,thr) - !call assert_close(dqdr(3,3,1),-0.38467542758235E-03_wp,thr) - !call assert_close(dqdr(1,5,2),-0.13407102470387E-01_wp,thr) - !call assert_close(dqdr(2,8,7),-0.84239153450647E-02_wp,thr) - - call mol%deallocate - - call terminate(afail) -end subroutine test_eeq_model_salt diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/geometry_reader.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/geometry_reader.f90 deleted file mode 100644 index 7fbb00b..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/geometry_reader.f90 +++ /dev/null @@ -1,1034 +0,0 @@ -!> @brief test disperion under 3D periodic boundary conditions -subroutine test_geometry_reader_file_poscar_sio2_3d - use xtb_mctc_accuracy, only : wp - use xtb_type_molecule - use xtb_type_environment - use xtb_io_reader - use assertion - use xtb_mctc_filetypes - real(wp),parameter :: thr = 1.0e-9_wp - character(len=*),parameter :: file_poscar_sio2_3d = & - & '("Si O ",/,& - & " 1.0000000000000000",/,& - & " 4.6257000000000001 0.0000000000000000 0.0000000000000000",/,& - & " 0.0000000000000000 4.6257000000000001 0.0000000000000000",/,& - & " 0.0000000000000000 0.0000000000000000 4.6257000000000001",/,& - & " 2 4",/,& - & "Cartesian",/,& - & " 0.44400000000000000 0.230000000000000000 0.470000000000000000",/,& - & " 2.53128500000000001 2.445312850000000000 1.7884903000000000000",/,& - & " 1.38049099700000002 1.83049099700000002 0.940000000000000000",/,& - & " 1.08079400299999999 3.96177599700000003 1.474903000000000000",/,& - & " 3.34207900299999999 3.03207900299999999 0.260000000000000000",/,& - & " 3.26177599700000003 1.310079400299999999 1.684903000000000000")' - integer :: iunit - type(TMolecule) :: mol - type(TEnvironment) :: env - logical :: fail - - open(newunit=iunit,status='scratch') - write(iunit,file_poscar_sio2_3d) - rewind(iunit) - call init(env) - call readMolecule(env, mol, iunit, fileType%vasp) - - call env%check(fail) - if (fail) call terminate(1) - call assert(.not.fail) - - call assert_close(mol%volume, 667.92680030347_wp,thr) - call assert_close(mol%cellpar(1),8.7413053236641_wp,thr) - call assert_close(mol%cellpar(4),1.5707963267949_wp,thr) - call assert_close(mol%rec_lat(1,1),0.71879256867621_wp,thr) - - call assert_close(mol%abc(1,3),0.29843937068984_wp,thr) - call assert_close(mol%abc(2,6),0.28321754549582_wp,thr) - call assert_close(mol%abc(3,1),0.10160624337938_wp,thr) - - call assert_close(mol%xyz(2,4),7.4866709068338_wp,thr) - call assert_close(mol%xyz(1,5),6.3156134163815_wp,thr) - call assert_close(mol%xyz(3,2),3.3797565299764_wp,thr) - - call mol%deallocate - close(iunit,status='delete') - - call terminate(afail) - -end subroutine test_geometry_reader_file_poscar_sio2_3d - -subroutine test_geometry_reader_file_xmol_water_0d - use xtb_mctc_accuracy, only : wp - use xtb_type_molecule - use xtb_type_environment - use xtb_io_reader - use assertion - use xtb_mctc_filetypes - real(wp),parameter :: thr = 1.0e-10_wp - character(len=*),parameter :: file_xmol_water_0d = & - & '("9",/,& - & "WATER27, (H2O)3",/,& - & "O 1.1847029 1.1150792 -0.0344641 ",/,& - & "H 0.4939088 0.9563767 0.6340089 ",/,& - & "H 2.0242676 1.0811246 0.4301417 ",/,& - & "O -1.1469443 0.0697649 1.1470196 ",/,& - & "H -1.2798308 -0.5232169 1.8902833 ",/,& - & "H -1.0641398 -0.4956693 0.3569250 ",/,& - & "O -0.1633508 -1.0289346 -1.2401808 ",/,& - & "H 0.4914771 -0.3248733 -1.0784838 ",/,& - & "H -0.5400907 -0.8496512 -2.1052499 ")' - integer :: iunit - type(TMolecule) :: mol - type(TEnvironment) :: env - logical :: fail - - open(newunit=iunit,status='scratch') - write(iunit,file_xmol_water_0d) - rewind(iunit) - call init(env) - call readMolecule(env, mol, iunit, fileType%xyz) - - call env%check(fail) - if (fail) call terminate(1) - call assert(.not.fail) - - call assert_eq(mol%n,9) - - call assert_close(mol%xyz(1,2), .93335227594625_wp,thr) - call assert_close(mol%xyz(2,5),-.98873655304085_wp,thr) - call assert_close(mol%xyz(1,9),-1.0206234107641_wp,thr) - call assert_close(mol%xyz(3,3), .81284993236482_wp,thr) - - call mol%deallocate - close(iunit,status='delete') - - call terminate(afail) - -end subroutine test_geometry_reader_file_xmol_water_0d - -subroutine test_geometry_reader_file_coord_general_0d - use xtb_mctc_accuracy, only : wp - use xtb_type_molecule - use xtb_type_environment - use xtb_io_reader - use assertion - use xtb_mctc_filetypes - real(wp),parameter :: thr = 1.0e-10_wp - character(len=*),parameter :: file_coord_general_0d_p1 = & - & '("$coord",/,& - & " -2.83449054141383 -0.81686825435058 9.21776298032051 c ",/,& - & " -4.14924213549981 -2.27671857946298 7.51444609965666 n ",/,& - & " -4.89221891191980 -4.38375126958911 8.73662159082462 c ",/,& - & " -4.08966629931927 -4.37844740936509 11.18148413192309 c ",/,& - & " -2.76412704180850 -2.06518595253845 11.47664619656747 c ",/,& - & " -5.27341047178455 -1.44694863069164 3.79024851342436 sb",/,& - & " -2.72022250443229 -4.11374003325320 2.02589332400802 c ",/,& - & " -1.68673671654791 -2.71845226880146 -1.23223099384719 ge",/,& - & " -0.33836616422483 0.68435923235649 -0.64698844235331 c ",/,& - & " -2.14498825611689 2.50532279558922 0.70167668533214 c ",/,& - & " -2.64687090621542 1.70512649775402 3.45551752220984 c ")' - character(len=*),parameter :: file_coord_general_0d_p2 = & - & '(" -1.15030356647053 5.16801694545513 0.70880247141464 c ",/,& - & " -2.66291175757117 7.37686607275785 0.92639065980257 c ",/,& - & " -1.04382559568649 9.50564213115659 0.99473552928660 c ",/,& - & " 1.47621944151256 8.62625177628255 0.82443436691346 c ",/,& - & " 1.41445008883828 5.95543737803193 0.65952274533898 c ",/,& - & " -0.54529064133928 7.51336038163097 -2.30620237507063 fe",/,& - & " -1.13319651552659 9.96175330724574 -5.27221419699432 c ",/,& - & " -2.96542350971078 8.01125651836652 -5.31023559376596 c ",/,& - & " -1.67962454162497 5.67404846994265 -5.54045935015240 c ",/,& - & " 0.94883812131510 6.18164739055204 -5.64434905287388 c ",/,& - & " 1.28552802255622 8.83144502472722 -5.47753977544342 c ",/,& - & " -4.98685670751547 8.26196598048072 -5.18209722842839 h ",/,& - & " 3.07242445834905 9.81671524766024 -5.49709647604619 h ",/,& - & " 2.43752344355029 4.79591597064188 -5.81797108098135 h ",/,& - & " -2.55593371358751 3.83162467300035 -5.63320144731592 h ",/,& - & " -1.51348788464750 11.95966574727045 -5.10636613657016 h ",/,& - & " -4.70456421906849 7.41962386476884 1.00495597944190 h ",/,& - & " 3.15509261500725 9.78658966959972 0.80555833604958 h ",/,& - & " 3.04787658110567 4.74120850762418 0.49603302321748 h ")' - character(len=*),parameter :: file_coord_general_0d_p3 = & - & '(" -1.63030870810950 11.45617324545936 1.12534439746916 h ",/,& - & " -3.94240915981432 2.55539341594866 -0.33639931534539 h ",/,& - & " -0.86691459289722 1.21603908477650 4.38240677647076 h ",/,& - & " -3.46915354865397 3.27986411922675 4.50330918125007 h ",/,& - & " -1.08871309678725 -4.32760875840763 3.27606487670684 h ",/,& - & " -3.63656038759555 -5.95179774391449 1.84321497866878 h ",/,& - & " 0.88793735017662 -4.80885835927470 -2.83254792820997 c ",/,& - & " -3.95291614722229 -2.56392761112535 -3.02791467140108 h ",/,& - & " 1.40971969416168 0.50275121457463 0.44670554030343 h ",/,& - & " 0.21425359037146 1.48744908535502 -2.46754028898236 h ",/,& - & " -2.04433873645781 0.98960427068737 8.71776817187328 h ",/,& - & " -1.20957134640006 -0.97148940925269 14.44264243113319 br",/,& - & " -4.55398310845333 -6.66965646831917 13.38809200915616 cl",/,& - & " -6.21589279677564 -6.11621330224226 7.50219248533889 f ",/,& - & " 0.96920569809100 -5.10734351153847 -5.44441038463856 c ",/,& - & " 2.87016003827288 -6.50046794479532 -6.58587442261051 c ",/,& - & " 4.70536813226671 -7.60983664254865 -5.09583320473503 c ",/,& - & " 4.65728219279955 -7.40871401511349 -2.47746786874799 c ",/,& - & " 2.74659902402950 -5.98087910118857 -1.38443645887459 c ",/,& - & " -0.45217183205771 -4.24042173747880 -6.63573003838007 h ",/,& - & " 2.94369197343435 -6.69065625615941 -8.61819765502526 h ",/,& - & " 6.81472990694335 -8.85338882847323 -6.37003101469018 n ",/,& - & " 6.45935584379557 -8.70259871911758 -0.72993743886431 c ",/,& - & " 2.72403966645085 -5.82586224146740 0.65750112692980 h ",/,& - & " 8.86710352143466 -8.63574098892235 -5.40639790188841 o ",/,& - & " 6.36615538013801 -9.93634291193171 -8.32176638301194 o ",/,& - & " 6.73355918399491 -11.13036831778917 -1.30541276090452 o ",/,& - & " 7.38825871001876 -7.68904799991807 1.06638373991088 o ",/,& - & " 7.94931938543849 -11.87978475199051 -0.16550598493729 h ",/,& - & "$end")' - integer :: iunit - type(TMolecule) :: mol - type(TEnvironment) :: env - logical :: fail - - open(newunit=iunit,status='scratch') - write(iunit,file_coord_general_0d_p1) - write(iunit,file_coord_general_0d_p2) - write(iunit,file_coord_general_0d_p3) - rewind(iunit) - - call init(env) - call readMolecule(env, mol, iunit, fileType%tmol) - - call env%check(fail) - if (fail) call terminate(1) - call assert(.not.fail) - - call assert(.not.any(mol%pbc)) - call assert_eq(mol%n, 59) - - call mol%deallocate; close(iunit,status='delete') - - call terminate(afail) - -end subroutine test_geometry_reader_file_coord_general_0d - -subroutine test_geometry_reader_file_coord_CaF2_3d - use xtb_mctc_accuracy, only : wp - use xtb_type_molecule - use xtb_type_environment - use xtb_io_reader - use assertion - use xtb_mctc_filetypes - real(wp),parameter :: thr = 1.0e-10_wp - character(len=*),parameter :: file_coord_CaF2_3d = & - & '("$coord frac",/,& - & " 0.2500000000 0.2500000000 0.2500000000 f",/,& - & " 0.7500000000 0.7500000000 0.7500000000 f",/,& - & " 0.0000000000 0.0000000000 0.0000000000 ca",/,& - & "$user-defined bonds",/,& - & "$lattice angs",/,& - & " 3.153833580475253 1.115048555743951 1.931320751454818",/,& - & " 0.000000000000000 3.345145667231851 1.931320751454818",/,& - & " 0.000000000000000 0.000000000000000 3.862641502909638",/,& - & "$periodic 3",/,& - & "$end")' - integer :: iunit - type(TMolecule) :: mol - type(TEnvironment) :: env - logical :: fail - - open(newunit=iunit,status='scratch') - - write(iunit,file_coord_CaF2_3d); rewind(iunit) - ! reads in from cell parameters in bohr and coordinates in bohr - call init(env) - call readMolecule(env, mol, iunit, fileType%tmol) - - call env%check(fail) - if (fail) call terminate(1) - call assert(.not.fail) - - call assert(all(mol%pbc)) - call assert_eq(mol%npbc,3) - - call assert_eq(mol%n, 3) - - call assert_close(mol%volume, 275.00126402469_wp,thr) - - call assert_close(mol%xyz(1,1),1.4899702891972_wp,thr) - call assert_close(mol%xyz(2,1),2.1071361905157_wp,thr) - call assert_close(mol%xyz(2,2),6.3214085715472_wp,thr) - - call assert_close(mol%rec_lat(1,2),-0.35141558150155_wp,thr) - call assert_close(mol%rec_lat(3,3), 0.86078886234226_wp,thr) - - call assert_close(mol%cellpar(1),mol%cellpar(2),thr) - call assert_close(mol%cellpar(4),mol%cellpar(6),thr) - call assert_close(mol%cellpar(3),7.2993338808807_wp,thr) - call assert_close(mol%cellpar(5),1.0471975511966_wp,thr) - - call mol%deallocate; close(iunit,status='delete') - - call terminate(afail) - -end subroutine test_geometry_reader_file_coord_CaF2_3d - -subroutine test_geometry_reader_file_coord_CaMgCO_3d - use xtb_mctc_accuracy, only : wp - use xtb_type_molecule - use xtb_type_environment - use xtb_io_reader - use assertion - use xtb_mctc_filetypes - real(wp),parameter :: thr = 1.0e-10_wp - character(len=*),parameter :: file_coord_CaMgCO_3d = & - & '("$cell",/,& - & " 9.09903133 9.09903130512 30.4604956 90.0 90.0 120.000000127",/,& - & "$coord",/,& - & " -0.579494558 0.0683589331 -7.5199348400 ca",/,& - & " -0.579494558 0.0683589331 7.7103129400 mg",/,& - & " -0.579494558 0.0683589331 -0.1028041720 c",/,& - & " 1.738483670 -0.2050767990 -0.0875739247 o",/,& - & "$periodic 3",/,& - & "$end")' - integer :: iunit - type(TMolecule) :: mol - type(TEnvironment) :: env - logical :: fail - - open(newunit=iunit,file='coord') - - write(iunit,file_coord_CaMgCO_3d); rewind(iunit) - ! reads in from cell parameters in bohr and coordinates in bohr - call init(env) - call readMolecule(env, mol, iunit, fileType%tmol) - - call env%check(fail) - if (fail) call terminate(1) - call assert(.not.fail) - - call assert(all(mol%pbc)) - call assert_eq(mol%npbc,3) - - call assert_eq(mol%n, 4) - - call assert_close(mol%volume, 2184.02656187534_wp,thr) - call assert_close(mol%lattice(1,2),-4.54951567002654_wp,thr) - call assert_close(mol%lattice(2,2), 7.87999224997948_wp,thr) - call assert_close(mol%rec_lat(1,1),0.690533429252363_wp,thr) - call assert_close(mol%rec_lat(2,1),0.398679663304106_wp,thr) - call assert_close(mol%rec_lat(3,3),0.206273246164110_wp,thr) - - ! this value should get's wrapped back from -7.51993484 - call assert_close(mol%xyz(1,3), 8.5195367720000_wp,thr) - - call mol%deallocate; close(iunit,status='delete') - - call terminate(afail) - -end subroutine test_geometry_reader_file_coord_CaMgCO_3d - -subroutine test_geometry_reader_file_coord_C_2d - use xtb_mctc_accuracy, only : wp - use xtb_type_molecule - use xtb_type_environment - use xtb_io_reader - use assertion - use xtb_mctc_filetypes - real(wp),parameter :: thr = 1.0e-10_wp - - character(len=*),parameter :: file_coord_C_2d = & - & '("$coord",/,& - & " -0.12918412100093 0.06210659750976 -2.13384498734326 c",/,& - & " 0.12856915667443 -0.07403227791901 4.02358027265954 c",/,& - & " -0.12317720857511 2.75170732207802 -2.13345350602279 c",/,& - & " 2.44816466162280 1.28612566399214 4.02317048854901 c",/,& - & "$periodic 2",/,& - & "$cell angs",/,& - & " 2.4809835980 2.4811430162 120.2612191150",/,& - & "$end")' - - integer :: iunit - type(TMolecule) :: mol - type(TEnvironment) :: env - logical :: fail - - stop 77 - -end subroutine test_geometry_reader_file_coord_C_2d - -subroutine test_geometry_reader_file_coord_C_1d - use xtb_mctc_accuracy, only : wp - use xtb_type_molecule - use xtb_type_environment - use xtb_io_reader - use assertion - use xtb_mctc_filetypes - real(wp),parameter :: thr = 1.0e-10_wp - - character(len=*),parameter :: file_coord_C_1d = & - & '("$coord",/,& - & " 1.36794785746435 13.45808943446053 8.83754983226359 c",/,& - & " 3.69183290816438 13.13552229161569 10.16652201690950 c",/,& - & " 1.36792668081267 10.38660504434782 13.04411926632965 c",/,& - & " 3.69180534781206 11.55414582295511 12.33193380846742 c",/,& - & " 1.36791549262702 3.53066844289674 10.38660588677206 c",/,& - & " 1.36792046664920 7.73723910626293 13.45809224934817 c",/,& - & " 3.69181279359489 6.40826717723392 13.13552570942280 c",/,& - & " 1.36792009865062 3.11669712338516 7.73723850632628 c",/,& - & " 3.69181515738094 3.43926499914873 6.40826580885474 c",/,& - & " 3.69178443989294 4.24285720771059 11.55415026712869 c",/,& - & " 1.36790824853106 6.18818490375705 3.53066863732142 c",/,& - & " 3.69178194163078 5.02063901427657 4.24285736953327 c",/,& - & " 1.36794124909207 13.04411858182861 6.18818324080182 c",/,& - & " 1.36792249732236 8.83755133592807 3.11669686076913 c",/,& - & " 3.69182456413952 10.16652118921143 3.43926084011816 c",/,& - & " 3.69181444966104 12.33193631088573 5.02063847821044 c",/,& - & " 6.01572566324028 13.45790756713123 8.83752222635545 c",/,& - & " 8.33965926123256 13.13576644753615 10.16660228658307 c",/,& - & " 6.01574747573805 10.38654070512969 13.04391961251944 c",/,& - & " 8.33964066450677 11.55427002850905 12.33211653730939 c",/,& - & " 6.01574728097580 3.53087013230607 10.38654217813321 c",/,& - & " 6.01568913853645 7.73726406411719 13.45790864082374 c",/,& - & " 8.33963586549168 6.40818371470975 13.13576911116618 c",/,& - & " 6.01568179676984 3.11688332536281 7.73726611148835 c",/,& - & " 8.33963704688671 3.43902559351770 6.40818390180453 c",/,& - & " 8.33962496288127 4.24267007149867 11.55427031066552 c",/,& - & " 6.01573464280675 6.18824653544318 3.53086861480278 c",/,& - & " 8.33961857277245 5.02052001792996 4.24267413625204 c",/,& - & " 6.01575677304189 13.04392044501564 6.18824448603611 c",/,& - & " 6.01568344836224 8.83752193432504 3.11688171781516 c",/,& - & " 8.33964228963694 10.16660428027860 3.43902155668011 c",/,& - & " 8.33965118613331 12.33211762632282 5.02051902430387 c",/,& - & "$periodic 1",/,& - & "$cell",/,& - & " 9.29556285275863798006 ",/,& - & "$end")' - - integer :: iunit - type(TMolecule) :: mol - type(TEnvironment) :: env - logical :: fail -! - - stop 77 - - !write(iunit,file_coord_C_1d); rewind(iunit) - !call read_coord(iunit,mol) - !call mol%write(istdout,'C_1d') - !call mol%deallocate; rewind(iunit) - -end subroutine test_geometry_reader_file_coord_C_1D - -subroutine test_geometry_reader_molfile_benzen_flat - use xtb_mctc_accuracy, only : wp - use xtb_type_molecule - use xtb_type_environment - use xtb_io_reader - use assertion - use xtb_mctc_filetypes - real(wp),parameter :: thr = 1.0e-9_wp - character(len=*),parameter :: file_mol_benzen_2d = '(/,& - & " Mrv1823 10191918342D ",/,/,& - & " 12 12 0 0 0 0 999 V2000",/,& - & " 1.0868 1.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " 0.3723 1.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " 1.0868 0.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " -0.3421 1.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " 0.3723 -0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " -0.3421 0.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " 1.8013 1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " 0.3723 2.2949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " 1.8013 -0.1801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " -1.0566 1.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " 0.3723 -1.0051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " -1.0566 -0.1801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " 2 1 2 0 0 0 0",/,& - & " 3 1 1 0 0 0 0",/,& - & " 4 2 1 0 0 0 0",/,& - & " 5 3 2 0 0 0 0",/,& - & " 6 4 2 0 0 0 0",/,& - & " 6 5 1 0 0 0 0",/,& - & " 1 7 1 0 0 0 0",/,& - & " 2 8 1 0 0 0 0",/,& - & " 3 9 1 0 0 0 0",/,& - & " 4 10 1 0 0 0 0",/,& - & " 5 11 1 0 0 0 0",/,& - & " 6 12 1 0 0 0 0",/,& - & "M END")' - integer :: iunit - type(TMolecule) :: mol - type(TEnvironment) :: env - logical :: fail - - open(newunit=iunit,status='scratch') - write(iunit, file_mol_benzen_2d) - rewind(iunit) - call init(env) - call readMolecule(env, mol, iunit, fileType%molfile) - - call env%check(fail) - call assert(.not.fail) - call env%checkpoint("Failed to read geometry") - call assert(mol%struc%two_dimensional) - - call terminate(afail) -end subroutine - -subroutine test_geometry_reader_molfile_benzen - use xtb_mctc_accuracy, only : wp - use xtb_type_molecule - use xtb_type_environment - use xtb_io_reader - use assertion - use xtb_mctc_filetypes - real(wp),parameter :: thr = 1.0e-9_wp - character(len=*),parameter :: file_mol_benzen = '(/,& - & " Mrv1823 10191918163D ",/,/,& - & " 12 12 0 0 0 0 999 V2000",/,& - & " -0.0090 -0.0157 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " -0.7131 1.2038 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " 1.3990 -0.0157 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " -0.0090 2.4232 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " 2.1031 1.2038 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " 1.3990 2.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " -0.5203 -0.9011 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " -1.7355 1.2038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " 1.9103 -0.9011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " -0.5203 3.3087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " 3.1255 1.2038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " 1.9103 3.3087 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " 2 1 4 0 0 0 0",/,& - & " 3 1 4 0 0 0 0",/,& - & " 4 2 4 0 0 0 0",/,& - & " 5 3 4 0 0 0 0",/,& - & " 6 4 4 0 0 0 0",/,& - & " 6 5 4 0 0 0 0",/,& - & " 1 7 1 0 0 0 0",/,& - & " 2 8 1 0 0 0 0",/,& - & " 3 9 1 0 0 0 0",/,& - & " 4 10 1 0 0 0 0",/,& - & " 5 11 1 0 0 0 0",/,& - & " 6 12 1 0 0 0 0",/,& - & "M END")' - integer :: iunit - type(TMolecule) :: mol - type(TEnvironment) :: env - logical :: fail - - open(newunit=iunit,status='scratch') - write(iunit, file_mol_benzen) - rewind(iunit) - call init(env) - call readMolecule(env, mol, iunit, fileType%molfile) - - call env%check(fail) - if (fail) call terminate(1) - call assert(.not.fail) - - call assert_eq(len(mol), 12) - call assert_eq(len(mol%bonds), 12) - call assert_eq(len(mol%info), 0) - - call assert_close(mol%xyz(1,1), -0.17007533543675E-01_wp, thr) - call assert_close(mol%xyz(2,8), 2.2748520977640_wp, thr) - - call terminate(afail) -end subroutine - -subroutine test_geometry_reader_file_sdf_h2o - use xtb_mctc_accuracy, only : wp - use xtb_type_molecule - use xtb_type_environment - use xtb_io_reader - use assertion - use xtb_mctc_filetypes - real(wp),parameter :: thr = 1.0e-9_wp - character(len=*),parameter :: file_sdf_h2o = '(& - & "962",/,& - & " Marvin 12300703363D ",/,& - & "",/,& - & " 3 2 0 0 0 0 999 V2000",/,& - & " -0.2309 -0.3265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " 0.7484 -0.2843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " -0.5175 0.6108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " 1 2 1 0 0 0 0",/,& - & " 1 3 1 0 0 0 0",/,& - & "M END",/,& - & "",/,& - & "> ",/,& - & "InChI=1S/H2O/h1H2",/,& - & "",/,& - & "> ",/,& - & "XLYOFNOQVPJJNP-UHFFFAOYSA-N",/,& - & "",/,& - & "> ",/,& - & "1/0/N:1/rA:3nOHH/rB:s1;s1;/rC:-.2309,-.3265,0;.7484,-.2843,0;-.5175,.6108,0;",/,& - & "",/,& - & "> ",/,& - & "H2 O",/,& - & "",/,& - & "> ",/,& - & "18.01528",/,& - & "",/,& - & "> ",/,& - & "O([H])[H]",/,& - & "",/,& - & "> ",/,& - & "937",/,& - & "",/,& - & "$$$$")' - integer :: iunit - type(TMolecule) :: mol - type(TEnvironment) :: env - logical :: fail - - open(newunit=iunit,status='scratch') - write(iunit, file_sdf_h2o) - rewind(iunit) - call init(env) - call readMolecule(env, mol, iunit, fileType%sdf) - - call env%check(fail) - if (fail) call terminate(1) - call assert(.not.fail) - - call assert_eq(len(mol), 3) - call assert_eq(len(mol%bonds), 2) - call assert_eq(len(mol%info), 22) - - call assert_close(mol%xyz(1,1), -0.43633772169273_wp, thr) - - call terminate(afail) -end subroutine - -subroutine test_geometry_reader_file_sdf_benzen_hquery - use xtb_mctc_accuracy, only : wp - use xtb_type_molecule - use xtb_type_environment - use xtb_io_reader - use assertion - use xtb_mctc_filetypes - real(wp),parameter :: thr = 1.0e-9_wp - character(len=*),parameter :: file_sdf_benzen = '(& - & "benzen",/,& - & " xtb 10301913453D",/,& - & "",/,& - & " 6 6 0 0 0 0 0 0 0 0999 V2000",/,& - & " -0.0090 -0.0157 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0",/,& - & " -0.7131 1.2038 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0",/,& - & " 1.3990 -0.0157 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0",/,& - & " -0.0090 2.4232 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0",/,& - & " 2.1031 1.2038 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0",/,& - & " 1.3990 2.4232 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0",/,& - & " 1 2 4 0 0 0 0",/,& - & " 1 3 4 0 0 0 0",/,& - & " 2 4 4 0 0 0 0",/,& - & " 3 5 4 0 0 0 0",/,& - & " 4 6 4 0 0 0 0",/,& - & " 5 6 4 0 0 0 0",/,& - & "M END",/,& - & "$$$$")' - integer :: iunit - type(TMolecule) :: mol - type(TEnvironment) :: env - logical :: fail - - open(newunit=iunit,status='scratch') - write(iunit, file_sdf_benzen) - rewind(iunit) - call init(env) - call readMolecule(env, mol, iunit, fileType%sdf) - - call env%check(fail) - if (fail) call terminate(1) - call assert(.not.fail) - - call terminate(0) ! should fail -end subroutine - -subroutine test_geometry_reader_file_sdf_h2o_flat - use xtb_mctc_accuracy, only : wp - use xtb_type_molecule - use xtb_type_environment - use xtb_io_reader - use assertion - use xtb_mctc_filetypes - real(wp),parameter :: thr = 1.0e-9_wp - character(len=*),parameter :: file_sdf_h2o = '(& - & "water",/,& - & " xtb 10301913452D ",/,& - & "",/,& - & " 3 2 0 0 0 0 999 V2000",/,& - & " -0.2309 -0.3265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " 0.7484 -0.2843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " -0.5175 0.6108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0",/,& - & " 1 2 1 0 0 0 0",/,& - & " 1 3 1 0 0 0 0",/,& - & "M END",/,& - & "> ",/,& - & "O([H])[H]",/,& - & "",/,& - & "$$$$")' - integer :: iunit - type(TMolecule) :: mol - type(TEnvironment) :: env - logical :: fail - - open(newunit=iunit,status='scratch') - write(iunit, file_sdf_h2o) - rewind(iunit) - call init(env) - call readMolecule(env, mol, iunit, fileType%sdf) - - call env%check(fail) - call assert(.not.fail) - call env%checkpoint("Failed to read geometry") - call assert(mol%struc%two_dimensional) - - call terminate(afail) -end subroutine - -subroutine test_geometry_reader_file_pdb_4qxx_noh - use xtb_mctc_accuracy, only : wp - use xtb_type_molecule - use xtb_type_environment - use xtb_io_reader - use assertion - use xtb_mctc_filetypes - real(wp),parameter :: thr = 1.0e-9_wp - character(len=*),parameter :: file_pdb_4qxx_p1 = '(& - & "HEADER PROTEIN FIBRIL 22-JUL-14 4QXX",/,& - & "TITLE STRUCTURE OF THE AMYLOID FORMING PEPTIDE GNLVS (RESIDUES 26-30) FROM",/,& - & "TITLE 2 THE EOSINOPHIL MAJOR BASIC PROTEIN (EMBP)",/,& - & "DBREF 4QXX Z 1 5 UNP P13727 PRG2_HUMAN 131 135",/,& - & "SEQRES 1 Z 5 GLY ASN LEU VAL SER",/,& - & "FORMUL 2 HOH *2(H2 O)",/,& - & "CRYST1 4.755 16.816 35.759 90.00 90.00 90.00 P 2 21 21 4",/,& - & "ORIGX1 1.000000 0.000000 0.000000 0.00000",/,& - & "ORIGX2 0.000000 1.000000 0.000000 0.00000",/,& - & "ORIGX3 0.000000 0.000000 1.000000 0.00000",/,& - & "SCALE1 0.210305 0.000000 0.000000 0.00000",/,& - & "SCALE2 0.000000 0.059467 0.000000 0.00000",/,& - & "SCALE3 0.000000 0.000000 0.027965 0.00000",/,& - & "ATOM 1 N GLY Z 1 -0.821 -2.072 16.609 1.00 9.93 N",/,& - & "ATOM 2 CA GLY Z 1 -1.705 -2.345 15.487 1.00 7.38 C",/,& - & "ATOM 3 C GLY Z 1 -0.968 -3.008 14.344 1.00 4.89 C",/,& - & "ATOM 4 O GLY Z 1 0.258 -2.982 14.292 1.00 5.05 O",/,& - & "ATOM 5 N ASN Z 2 -1.721 -3.603 13.425 1.00 3.53 N",/,& - & "ATOM 6 CA ASN Z 2 -1.141 -4.323 12.291 1.00 1.85 C",/,& - & "ATOM 7 C ASN Z 2 -1.748 -3.900 10.968 1.00 3.00 C",/,& - & "ATOM 8 O ASN Z 2 -2.955 -3.683 10.873 1.00 3.99 O",/,& - & "ATOM 9 CB ASN Z 2 -1.353 -5.827 12.446 1.00 5.03 C",/,& - & "ATOM 10 CG ASN Z 2 -0.679 -6.391 13.683 1.00 5.08 C",/,& - & "ATOM 11 OD1 ASN Z 2 0.519 -6.202 13.896 1.00 6.10 O",/,& - & "ATOM 12 ND2 ASN Z 2 -1.448 -7.087 14.506 1.00 8.41 N")' - character(len=*),parameter :: file_pdb_4qxx_p2 = '(& - & "ATOM 13 N LEU Z 3 -0.907 -3.803 9.944 1.00 3.47 N",/,& - & "ATOM 14 CA LEU Z 3 -1.388 -3.576 8.586 1.00 3.48 C",/,& - & "ATOM 15 C LEU Z 3 -0.783 -4.660 7.709 1.00 3.29 C",/,& - & "ATOM 16 O LEU Z 3 0.437 -4.788 7.643 1.00 3.80 O",/,& - & "ATOM 17 CB LEU Z 3 -0.977 -2.185 8.081 1.00 3.88 C",/,& - & "ATOM 18 CG LEU Z 3 -1.524 -1.669 6.736 1.00 8.66 C",/,& - & "ATOM 19 CD1 LEU Z 3 -1.225 -0.191 6.570 1.00 9.89 C")' - character(len=*),parameter :: file_pdb_4qxx_p3 = '(& - & "ATOM 20 CD2 LEU Z 3 -0.962 -2.409 5.541 1.00 13.56 C",/,& - & "ATOM 21 N VAL Z 4 -1.635 -5.424 7.029 1.00 3.17 N",/,& - & "ATOM 22 CA VAL Z 4 -1.165 -6.460 6.119 1.00 3.61 C",/,& - & "ATOM 23 C VAL Z 4 -1.791 -6.230 4.755 1.00 5.31 C",/,& - & "ATOM 24 O VAL Z 4 -3.014 -6.209 4.620 1.00 7.31 O",/,& - & "ATOM 25 CB VAL Z 4 -1.567 -7.872 6.593 1.00 5.31 C",/,& - & "ATOM 26 CG1 VAL Z 4 -1.012 -8.934 5.633 1.00 6.73 C",/,& - & "ATOM 27 CG2 VAL Z 4 -1.083 -8.120 8.018 1.00 5.48 C",/,& - & "ATOM 28 N SER Z 5 -0.966 -6.052 3.736 1.00 7.53 N",/,& - & "ATOM 29 CA SER Z 5 -1.526 -5.888 2.407 1.00 11.48 C",/,& - & "ATOM 30 C SER Z 5 -1.207 -7.085 1.529 1.00 16.35 C",/,& - & "ATOM 31 O SER Z 5 -0.437 -7.976 1.902 1.00 14.00 O",/,& - & "ATOM 32 CB SER Z 5 -1.031 -4.596 1.767 1.00 13.36 C",/,& - & "ATOM 33 OG SER Z 5 0.361 -4.652 1.540 1.00 15.80 O",/,& - & "ATOM 34 OXT SER Z 5 -1.737 -7.178 0.429 1.00 17.09 O",/,& - & "TER 35 SER Z 5",/,& - & "HETATM 36 O HOH Z 101 0.935 -5.175 16.502 1.00 18.83 O",/,& - & "HETATM 37 O AHOH Z 102 0.691 -8.408 17.879 0.91 56.55 O",/,& - & "HETATM 38 O BHOH Z 102 -0.788 -9.006 16.641 0.09 38.95 O",/,& - & "END")' - integer :: iunit - type(TMolecule) :: mol - type(TEnvironment) :: env - logical :: fail - - open(newunit=iunit,status='scratch') - write(iunit, file_pdb_4qxx_p1) - write(iunit, file_pdb_4qxx_p2) - write(iunit, file_pdb_4qxx_p3) - rewind(iunit) - call init(env) - call readMolecule(env, mol, iunit, fileType%pdb) - - call env%check(fail) - if (fail) call terminate(1) - call assert(.not.fail) - - call terminate(0) ! should fail -end subroutine - - -subroutine test_geometry_reader_file_pdb_4qxx - use xtb_mctc_accuracy, only : wp - use xtb_type_molecule - use xtb_type_environment - use xtb_io_reader - use assertion - use xtb_mctc_filetypes - real(wp),parameter :: thr = 1.0e-9_wp - character(len=*),parameter :: file_pdb_4qxx_p1 = '(& - & "HEADER PROTEIN FIBRIL 22-JUL-14 4QXX",/,& - & "TITLE STRUCTURE OF THE AMYLOID FORMING PEPTIDE GNLVS (RESIDUES 26-30) FROM",/,& - & "TITLE 2 THE EOSINOPHIL MAJOR BASIC PROTEIN (EMBP)",/,& - & "DBREF 4QXX Z 1 5 UNP P13727 PRG2_HUMAN 131 135",/,& - & "SEQRES 1 Z 5 GLY ASN LEU VAL SER",/,& - & "FORMUL 2 HOH *2(H2 O)",/,& - & "CRYST1 4.755 16.816 35.759 90.00 90.00 90.00 P 2 21 21 4",/,& - & "ORIGX1 1.000000 0.000000 0.000000 0.00000",/,& - & "ORIGX2 0.000000 1.000000 0.000000 0.00000",/,& - & "ORIGX3 0.000000 0.000000 1.000000 0.00000",/,& - & "SCALE1 0.210305 0.000000 0.000000 0.00000",/,& - & "SCALE2 0.000000 0.059467 0.000000 0.00000",/,& - & "SCALE3 0.000000 0.000000 0.027965 0.00000",/,& - & "ATOM 1 N GLY Z 1 -0.821 -2.072 16.609 1.00 9.93 N",/,& - & "ATOM 2 CA GLY Z 1 -1.705 -2.345 15.487 1.00 7.38 C",/,& - & "ATOM 3 C GLY Z 1 -0.968 -3.008 14.344 1.00 4.89 C",/,& - & "ATOM 4 O GLY Z 1 0.258 -2.982 14.292 1.00 5.05 O",/,& - & "ATOM 5 HA2 GLY Z 1 -2.130 -1.405 15.135 1.00 0.00 H",/,& - & "ATOM 6 HA3 GLY Z 1 -2.511 -2.999 15.819 1.00 0.00 H",/,& - & "ATOM 7 H1 GLY Z 1 -1.364 -1.742 17.394 1.00 0.00 H",/,& - & "ATOM 8 H2 GLY Z 1 -0.150 -1.365 16.344 1.00 0.00 H",/,& - & "ATOM 9 H3 GLY Z 1 -0.334 -2.918 16.868 1.00 0.00 H")' - character(len=*),parameter :: file_pdb_4qxx_p2 = '(& - & "ATOM 10 N ASN Z 2 -1.721 -3.603 13.425 1.00 3.53 N",/,& - & "ATOM 11 CA ASN Z 2 -1.141 -4.323 12.291 1.00 1.85 C",/,& - & "ATOM 12 C ASN Z 2 -1.748 -3.900 10.968 1.00 3.00 C",/,& - & "ATOM 13 O ASN Z 2 -2.955 -3.683 10.873 1.00 3.99 O",/,& - & "ATOM 14 CB ASN Z 2 -1.353 -5.827 12.446 1.00 5.03 C",/,& - & "ATOM 15 CG ASN Z 2 -0.679 -6.391 13.683 1.00 5.08 C",/,& - & "ATOM 16 OD1 ASN Z 2 0.519 -6.202 13.896 1.00 6.10 O",/,& - & "ATOM 17 ND2 ASN Z 2 -1.448 -7.087 14.506 1.00 8.41 N",/,& - & "ATOM 18 H ASN Z 2 -2.726 -3.557 13.512 1.00 0.00 H",/,& - & "ATOM 19 HA ASN Z 2 -0.070 -4.123 12.263 1.00 0.00 H",/,& - & "ATOM 20 HB2 ASN Z 2 -0.945 -6.328 11.568 1.00 0.00 H",/,& - & "ATOM 21 HB3 ASN Z 2 -2.423 -6.029 12.503 1.00 0.00 H",/,& - & "ATOM 22 HD21 ASN Z 2 -2.427 -7.218 14.293 1.00 0.00 H",/,& - & "ATOM 23 HD22 ASN Z 2 -1.056 -7.487 15.346 1.00 0.00 H",/,& - & "ATOM 24 N LEU Z 3 -0.907 -3.803 9.944 1.00 3.47 N",/,& - & "ATOM 25 CA LEU Z 3 -1.388 -3.576 8.586 1.00 3.48 C",/,& - & "ATOM 26 C LEU Z 3 -0.783 -4.660 7.709 1.00 3.29 C",/,& - & "ATOM 27 O LEU Z 3 0.437 -4.788 7.643 1.00 3.80 O",/,& - & "ATOM 28 CB LEU Z 3 -0.977 -2.185 8.081 1.00 3.88 C",/,& - & "ATOM 29 CG LEU Z 3 -1.524 -1.669 6.736 1.00 8.66 C",/,& - & "ATOM 30 CD1 LEU Z 3 -1.225 -0.191 6.570 1.00 9.89 C",/,& - & "ATOM 31 CD2 LEU Z 3 -0.962 -2.409 5.541 1.00 13.56 C",/,& - & "ATOM 32 H LEU Z 3 0.086 -3.888 10.109 1.00 0.00 H",/,& - & "ATOM 33 HA LEU Z 3 -2.475 -3.661 8.568 1.00 0.00 H",/,& - & "ATOM 34 HB2 LEU Z 3 -1.284 -1.469 8.843 1.00 0.00 H",/,& - & "ATOM 35 HB3 LEU Z 3 0.111 -2.162 8.026 1.00 0.00 H",/,& - & "ATOM 36 HG LEU Z 3 -2.606 -1.798 6.737 1.00 0.00 H",/,& - & "ATOM 37 HD11 LEU Z 3 -1.623 0.359 7.423 1.00 0.00 H",/,& - & "ATOM 38 HD12 LEU Z 3 -1.691 0.173 5.654 1.00 0.00 H",/,& - & "ATOM 39 HD13 LEU Z 3 -0.147 -0.043 6.513 1.00 0.00 H",/,& - & "ATOM 40 HD21 LEU Z 3 -1.168 -3.475 5.643 1.00 0.00 H",/,& - & "ATOM 41 HD22 LEU Z 3 -1.429 -2.035 4.630 1.00 0.00 H",/,& - & "ATOM 42 HD23 LEU Z 3 0.115 -2.250 5.489 1.00 0.00 H")' - character(len=*),parameter :: file_pdb_4qxx_p3 = '(& - & "ATOM 43 N VAL Z 4 -1.635 -5.424 7.029 1.00 3.17 N",/,& - & "ATOM 44 CA VAL Z 4 -1.165 -6.460 6.119 1.00 3.61 C",/,& - & "ATOM 45 C VAL Z 4 -1.791 -6.230 4.755 1.00 5.31 C",/,& - & "ATOM 46 O VAL Z 4 -3.014 -6.209 4.620 1.00 7.31 O",/,& - & "ATOM 47 CB VAL Z 4 -1.567 -7.872 6.593 1.00 5.31 C",/,& - & "ATOM 48 CG1 VAL Z 4 -1.012 -8.934 5.633 1.00 6.73 C",/,& - & "ATOM 49 CG2 VAL Z 4 -1.083 -8.120 8.018 1.00 5.48 C",/,& - & "ATOM 50 H VAL Z 4 -2.628 -5.282 7.146 1.00 0.00 H",/,& - & "ATOM 51 HA VAL Z 4 -0.080 -6.402 6.034 1.00 0.00 H",/,& - & "ATOM 52 HB VAL Z 4 -2.655 -7.939 6.585 1.00 0.00 H",/,& - & "ATOM 53 HG11 VAL Z 4 -1.303 -9.926 5.980 1.00 0.00 H",/,& - & "ATOM 54 HG12 VAL Z 4 -1.414 -8.766 4.634 1.00 0.00 H",/,& - & "ATOM 55 HG13 VAL Z 4 0.075 -8.864 5.603 1.00 0.00 H",/,& - & "ATOM 56 HG21 VAL Z 4 -1.377 -9.121 8.333 1.00 0.00 H",/,& - & "ATOM 57 HG22 VAL Z 4 0.003 -8.032 8.053 1.00 0.00 H",/,& - & "ATOM 58 HG23 VAL Z 4 -1.529 -7.383 8.686 1.00 0.00 H",/,& - & "ATOM 59 N SER Z 5 -0.966 -6.052 3.736 1.00 7.53 N",/,& - & "ATOM 60 CA SER Z 5 -1.526 -5.888 2.407 1.00 11.48 C",/,& - & "ATOM 61 C SER Z 5 -1.207 -7.085 1.529 1.00 16.35 C",/,& - & "ATOM 62 O SER Z 5 -0.437 -7.976 1.902 1.00 14.00 O",/,& - & "ATOM 63 CB SER Z 5 -1.031 -4.596 1.767 1.00 13.36 C",/,& - & "ATOM 64 OG SER Z 5 0.361 -4.652 1.540 1.00 15.80 O",/,& - & "ATOM 65 OXT SER Z 5 -1.737 -7.178 0.429 1.00 17.09 O",/,& - & "ATOM 66 H SER Z 5 0.033 -6.031 3.880 1.00 0.00 H",/,& - & "ATOM 67 HA SER Z 5 -2.610 -5.822 2.504 1.00 0.00 H",/,& - & "ATOM 68 HB2 SER Z 5 -1.543 -4.449 0.816 1.00 0.00 H",/,& - & "ATOM 69 HB3 SER Z 5 -1.254 -3.759 2.428 1.00 0.00 H",/,& - & "ATOM 70 HG SER Z 5 0.653 -3.831 1.137 1.00 0.00 H",/,& - & "TER 71 SER Z 5")' - character(len=*),parameter :: file_pdb_4qxx_p4 = '(& - & "HETATM 72 O HOH Z 101 0.935 -5.175 16.502 1.00 18.83 O",/,& - & "HETATM 73 H1 HOH Z 101 0.794 -5.522 15.621 1.00 0.00 H",/,& - & "HETATM 74 H2 HOH Z 101 1.669 -4.561 16.489 1.00 0.00 H",/,& - & "HETATM 75 O AHOH Z 102 0.691 -8.408 17.879 0.91 56.55 O",/,& - & "HETATM 76 O BHOH Z 102 -0.788 -9.006 16.641 0.09 38.95 O",/,& - & "HETATM 77 H1 AHOH Z 102 1.392 -8.125 18.466 0.91 0.00 H",/,& - & "HETATM 78 H1 BHOH Z 102 -1.351 -9.776 16.563 0.09 0.00 H",/,& - & "HETATM 79 H2 AHOH Z 102 0.993 -8.356 16.972 0.91 0.00 H",/,& - & "HETATM 80 H2 BHOH Z 102 -0.927 -8.594 17.494 0.09 0.00 H",/,& - & "END")' - integer :: iunit - type(TMolecule) :: mol - type(TEnvironment) :: env - logical :: fail - - open(newunit=iunit,status='scratch') - write(iunit, file_pdb_4qxx_p1) - write(iunit, file_pdb_4qxx_p2) - write(iunit, file_pdb_4qxx_p3) - write(iunit, file_pdb_4qxx_p4) - rewind(iunit) - call init(env) - call readMolecule(env, mol, iunit, fileType%pdb) - - call env%check(fail) - if (fail) call terminate(1) - call assert(.not.fail) - - call assert(allocated(mol%pdb)) - - call assert_eq(len(mol), 79) - - call assert_eq(mol%at(14), 6) - call assert_eq(mol%at(42), 1) - call assert_eq(mol%at(71), 8) - - call assert_close(mol%xyz(1,3), -1.8292547189197_wp, thr) - call assert_close(mol%xyz(2,21), -11.393157748313_wp, thr) - call assert_close(mol%xyz(3,35), 15.166940469059_wp, thr) - call assert_close(mol%xyz(1,79), -1.7517759549985_wp, thr) - - call terminate(afail) ! should fail -end subroutine - -subroutine test_geometry_reader_file_gen - use xtb_mctc_accuracy, only : wp - use xtb_type_molecule - use xtb_type_environment - use xtb_io_reader - use assertion - use xtb_mctc_filetypes - real(wp),parameter :: thr = 1.0e-9_wp - character(len=*),parameter :: file_gen_3518_40 = '(& - & "11 C",/,& - & "H O C Cl",/,& - & " 1 1 1.4804284700E+00 -3.7841000000E-04 -4.5088412000E-01",/,& - & " 2 2 6.4956739000E-01 -1.0135000000E-04 4.1534770000E-02",/,& - & " 3 3 9.1395452000E-01 4.9320000000E-05 1.4221530400E+00",/,& - & " 4 1 -3.8501990000E-02 3.8080000000E-05 1.9594935600E+00",/,& - & " 5 1 1.4892451200E+00 -8.9307852000E-01 1.7238278300E+00",/,& - & " 6 1 1.4891347400E+00 8.9330130000E-01 1.7236710000E+00",/,& - & " 7 4 1.4127281600E+00 5.9150000000E-05 -3.7670094900E+00",/,& - & " 8 3 -2.4429871000E-01 2.9510000000E-05 -3.0588008100E+00",/,& - & " 9 1 -9.6106427000E-01 8.5360000000E-05 -3.8644299700E+00",/,& - & " 10 1 -3.6103071000E-01 -8.8388246000E-01 -2.4531570700E+00",/,& - & " 11 1 -3.6101555000E-01 8.8386685000E-01 -2.4530447400E+00")' - character(len=*),parameter :: file_gen_gaas = '(& - & "2 F",/,& - & "# example comment",/,& - & "Ga As",/,& - & "1 1 0.00 0.00 0.00",/,& - & "2 2 0.25 0.25 0.25",/,& - & "0.0000000E+00 0.0000000E+00 0.0000000E+00",/,& - & "# example comment",/,& - & "0.2713546E+01 0.2713546E+01 0.0000000E+00",/,& - & "0.0000000E+00 0.2713546E+01 0.2713546E+01",/,& - & "0.2713546E+01 0.0000000E+00 0.2713546E+01")' - character(len=*),parameter :: file_gen_diamond = '(& - & "8 S",/,& - & "C",/,& - & " 1 1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00",/,& - & " 2 1 -0.0000000000E+00 1.7833900000E+00 1.7834000000E+00",/,& - & " 3 1 1.7833900000E+00 1.7834000000E+00 0.0000000000E+00",/,/,& - & " 4 1 1.7833900000E+00 -0.0000000000E+00 1.7834000000E+00",/,& - & " 5 1 2.6750900000E+00 8.9170000000E-01 2.6750900000E+00",/,& - & " 6 1 8.9170000000E-01 8.9170000000E-01 8.9170000000E-01",/,& - & " 7 1 8.9170000000E-01 2.6750900000E+00 2.6750900000E+00",/,& - & " 8 1 2.6750900000E+00 2.6750900000E+00 8.9170000000E-01",/,& - & "0.0 0.0 0.0",/,& - & "3.567 0.0 0.0",/,/,& - & "0.0 3.567 0.0",/,& - & "0.0 0.0 3.567")' - integer :: iunit - type(TMolecule) :: mol - type(TEnvironment) :: env - logical :: fail - - open(newunit=iunit,status='scratch') - write(iunit, file_gen_3518_40) - rewind(iunit) - call init(env) - call readMolecule(env, mol, iunit, fileType%gen) - - call env%check(fail) - if (fail) call terminate(1) - call assert(.not.fail) - - call assert_eq(len(mol), 11) - call assert_eq(count(mol%pbc), 0) - call assert_eq(mol%npbc, 0) - - call assert_eq(mol%at(1), 1) - call assert_eq(mol%at(4), 1) - call assert_eq(mol%at(7), 17) - - call assert_close(mol%xyz(1,3), 1.7271235729215_wp, thr) - call assert_close(mol%xyz(2,2),-0.0001915237250_wp, thr) - call assert_close(mol%xyz(3,5), 3.2575621824717_wp, thr) - call assert_close(mol%xyz(1,7), 2.6696690632549_wp, thr) - - rewind(iunit) - write(iunit, file_gen_gaas) - rewind(iunit) - call init(env) - call readMolecule(env, mol, iunit, fileType%gen) - - call env%check(fail) - if (fail) call terminate(1) - call assert(.not.fail) - - call assert_eq(len(mol), 2) - call assert_eq(count(mol%pbc), 3) - call assert_eq(mol%npbc, 3) - - call assert_eq(mol%at(1), 31) - call assert_eq(mol%at(2), 33) - - call assert_close(mol%xyz(2,2), 2.5639291454058_wp, thr) - - call assert_close(mol%lattice(1,3), 5.1278582908117_wp, thr) - call assert_close(mol%lattice(2,2), 5.1278582908117_wp, thr) - - rewind(iunit) - write(iunit, file_gen_diamond) - rewind(iunit) - call init(env) - call readMolecule(env, mol, iunit, fileType%gen) - - call env%check(fail) - if (fail) call terminate(1) - call assert(.not.fail) - - call assert_eq(len(mol), 8) - call assert_eq(count(mol%pbc), 3) - call assert_eq(mol%npbc, 3) - - call assert_eq(mol%at(2), 6) - call assert_eq(mol%at(5), 6) - - call assert_close(mol%xyz(1,3), 3.3701183607172_wp, thr) - call assert_close(mol%xyz(2,2), 3.3701183607172_wp, thr) - call assert_close(mol%xyz(3,5), 5.0551869897055_wp, thr) - call assert_close(mol%xyz(1,7), 1.6850686289883_wp, thr) - - call assert_close(mol%lattice(1,3), 0.0000000000000_wp, thr) - call assert_close(mol%lattice(2,2), 6.7406524611432_wp, thr) - - close(iunit) - - call terminate(afail) -end subroutine diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/gfn0.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/gfn0.f90 deleted file mode 100644 index 60cc282..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/gfn0.f90 +++ /dev/null @@ -1,469 +0,0 @@ -subroutine test_gfn0_sp - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - - use assertion - - use xtb_mctc_systools - use xtb_type_options - - use xtb_type_molecule - use xtb_type_wavefunction - use xtb_type_basisset - use xtb_type_param - use xtb_type_data - use xtb_type_environment - use xtb_solv_gbsa - - use xtb_setparam - use xtb_basis - use xtb_peeq - use xtb_readparam - use xtb_paramset - - use xtb_xtb_data - use xtb_xtb_gfn0 - - implicit none - real(wp),parameter :: thr = 1.0e-7_wp - real(wp),parameter :: thr2 = 1.0e-5_wp - integer, parameter :: nat = 8 - integer, parameter :: at(nat) = [7,15,9,9,1,1,1,1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[1.50040286526241_wp,-2.88219140061585_wp, 0.00000000000000_wp, & - & 0.00000000000000_wp, 1.90142164792207_wp, 0.00000000000000_wp, & - &-0.02649585010919_wp,-5.05651406856634_wp, 0.00000000000000_wp, & - &-1.39762821979929_wp, 4.65236211997835_wp, 0.00000000000000_wp, & - & 2.62205170116282_wp,-3.14316635901963_wp, 1.53958066744940_wp, & - &-1.46489869067775_wp, 0.78885483581631_wp, 1.94964934855945_wp, & - & 2.62205170116282_wp,-3.14316635901963_wp,-1.53958066744940_wp, & - &-1.46489869067775_wp, 0.78885483581631_wp,-1.94964934855945_wp],& - & shape(xyz)) - real(wp),parameter :: et = 300.0_wp - integer, parameter :: maxiter = 50 - integer, parameter :: prlevel = 2 - logical, parameter :: lgrad = .true. - logical, parameter :: restart = .false. - real(wp),parameter :: acc = 1.0_wp - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(scc_results) :: res - type(TBasisset) :: basis - type(TWavefunction) :: wfn - type(TxTBData) :: xtbData - type(TBorn), allocatable :: gbsa - - real(wp) :: etot,egap,sigma(3,3) - real(wp), allocatable :: g(:,:) - character(len=:),allocatable :: fnv - integer :: ipar - - type(TxTBParameter) :: globpar - logical :: okpar,okbas,exist,diff - - call init(env) - - gfn_method = 0 - - call init(mol, at, xyz) - - wfn%nel = idint(sum(mol%z)) - wfn%nopen = 0 - - allocate( g(3,mol%n), source = 0.0_wp ) - - call use_parameterset('param_gfn0-xtb.txt',globpar,xtbData,okpar) - !call assert(okpar) - call rdpath(env%xtbpath,'param_gfn0-xtb.txt',fnv,exist) - ! maybe the user provides a local parameter file, this was always - ! an option in `xtb', so we will give it a try - if (.not.exist) fnv = 'param_gfn0-xtb.txt' - call open_file(ipar,fnv,'r') - if (ipar.eq.-1) then - ! at this point there is no chance to recover from this error - ! THEREFORE, we have to kill the program - call env%error("Parameter file '"//fnv//"' not found!") - call terminate(1) - return - endif - call readParam(env,ipar,globpar,xtbData,.true.) - call close_file(ipar) - - call newBasisset(xtbData,mol%n,mol%at,basis,okbas) - call assert(okbas) - - call assert_eq(basis%nshell,17) - call assert_eq(basis%nbf, 30) - call assert_eq(basis%nao, 29) - - call wfn%allocate(mol%n,basis%nshell,basis%nao) - wfn%q = mol%chrg/real(mol%n,wp) - - g = 0.0_wp - - call peeq(env,mol,wfn,basis,xtbData,gbsa, & - & egap,et,prlevel,lgrad,.false.,acc,etot,g,sigma,res) - - call assert(res%converged) - - call assert_close(res%e_total,-15.271927490420_wp,thr) - call assert_close(res%gnorm,0.55600868499186E-01_wp,thr) - ! value in electron volt - call assert_close(res%hl_gap, 4.4910991783546_wp,1.0e-4_wp) - call assert_close(res%e_elec,-15.238855850629_wp,thr) - ! es and aes are not welldefined at this accuracy level - call assert_close(res%e_es, -0.091088841288_wp,thr*10) - call assert_close(res%e_disp, -0.001331408911_wp,thr) - call assert_close(res%e_rep, 0.071830283799_wp,thr) - call assert_close(res%e_xb, -0.012481673391_wp,thr) - - call mol%deallocate - call wfn%deallocate - call basis%deallocate - - call terminate(afail) -end subroutine test_gfn0_sp - -subroutine test_gfn0_api - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - use assertion - - use xtb_type_options - use xtb_type_molecule - use xtb_type_restart - use xtb_type_data - use xtb_type_param - use xtb_type_environment - - use xtb_pbc_tools - - use xtb_xtb_calculator, only : TxTBCalculator - use xtb_main_setup, only : newXTBCalculator, newWavefunction - - implicit none - - real(wp),parameter :: thr = 1.0e-7_wp - integer, parameter :: nat = 7 - integer, parameter :: at(nat) = [51,1,1,1,1,16,1] - real(wp),parameter :: xyz(3,nat) = reshape(& - [-0.33839323285714_wp,-2.52035427985714_wp, 0.00000000000000_wp, & - & 0.87126950614286_wp,-4.36564525285714_wp, 2.28275498100000_wp, & - & 0.87126950614286_wp,-4.36564525285714_wp,-2.28275498100000_wp, & - &-3.07540243785714_wp,-4.12867550385714_wp, 0.00000000000000_wp, & - & 2.16321847414286_wp, 6.15526246914286_wp, 0.00000000000000_wp, & - &-0.33839323285714_wp, 5.87053934414286_wp, 0.00000000000000_wp, & - &-0.15356858285714_wp, 3.35451847614286_wp, 0.00000000000000_wp], shape(xyz)) - type(peeq_options),parameter :: opt = peeq_options( & - & prlevel = 2, ccm = .false., acc = 1.0_wp, etemp = 300.0_wp, grad = .true. ) - - type(TMolecule) :: mol - type(TEnvironment) :: env - type(TRestart) :: chk - type(scc_results) :: res - type(TxTBCalculator) :: calc - - real(wp) :: energy - real(wp) :: hl_gap - real(wp) :: sigma(3,3) - real(wp),allocatable :: gradient(:,:) - - ! setup the environment variables - call init(env) - - call init(mol, at, xyz) - - allocate(gradient(3,mol%n)) - energy = 0.0_wp - gradient = 0.0_wp - - call newXTBCalculator(env, mol, calc, method=0) - call env%checkpoint("failed setup") - call newWavefunction(env, mol, calc, chk) - - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call assert_close(hl_gap, 5.5384029314207_wp,thr) - call assert_close(energy,-8.6908532561691_wp,thr) - call assert_close(norm2(gradient),0.24709483673929E-01_wp,thr) - - call assert_close(gradient(1,3), 0.12460501676405E-02_wp,thr) - call assert_close(gradient(2,1),-0.20307939298595E-01_wp,thr) - call assert_close(gradient(1,6),-0.29075269403059E-02_wp,thr) - call assert_close(gradient(3,5), 0.00000000000000E+00_wp,thr) - - call terminate(afail) - -end subroutine test_gfn0_api - -subroutine test_gfn0_api_srb - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - use assertion - - use xtb_type_options - use xtb_type_molecule - use xtb_type_data - use xtb_type_restart - use xtb_type_param - use xtb_type_environment - - use xtb_pbc_tools - - use xtb_xtb_calculator, only : TxTBCalculator - use xtb_main_setup, only : newXTBCalculator, newWavefunction - - implicit none - - real(wp),parameter :: thr = 1.0e-7_wp - integer, parameter :: nat = 24 - integer, parameter :: at(nat) = [6,7,6,7,6,6,6,8,7,6,8,7,6,6, & - & 1,1,1,1,1,1,1,1,1,1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[ 2.02799738646442_wp, 0.09231312124713_wp, -0.14310895950963_wp, & - & 4.75011007621000_wp, 0.02373496014051_wp, -0.14324124033844_wp, & - & 6.33434307654413_wp, 2.07098865582721_wp, -0.14235306905930_wp, & - & 8.72860718071825_wp, 1.38002919517619_wp, -0.14265542523943_wp, & - & 8.65318821103610_wp, -1.19324866489847_wp, -0.14231527453678_wp, & - & 6.23857175648671_wp, -2.08353643730276_wp, -0.14218299370797_wp, & - & 5.63266886875962_wp, -4.69950321056008_wp, -0.13940509630299_wp, & - & 3.44931709749015_wp, -5.48092386085491_wp, -0.14318454855466_wp, & - & 7.77508917214346_wp, -6.24427872938674_wp, -0.13107140408805_wp, & - & 10.30229550927022_wp, -5.39739796609292_wp, -0.13672168520430_wp, & - & 12.07410272485492_wp, -6.91573621641911_wp, -0.13666499342053_wp, & - & 10.70038521493902_wp, -2.79078533715849_wp, -0.14148379504141_wp, & - & 13.24597858727017_wp, -1.76969072232377_wp, -0.14218299370797_wp, & - & 7.40891694074004_wp, -8.95905928176407_wp, -0.11636933482904_wp, & - & 1.38702118184179_wp, 2.05575746325296_wp, -0.14178615122154_wp, & - & 1.34622199478497_wp, -0.86356704498496_wp, 1.55590600570783_wp, & - & 1.34624089204623_wp, -0.86133716815647_wp, -1.84340893849267_wp, & - & 5.65596919189118_wp, 4.00172183859480_wp, -0.14131371969009_wp, & - & 14.67430918222276_wp, -3.26230980007732_wp, -0.14344911021228_wp, & - & 13.50897177220290_wp, -0.60815166181684_wp, 1.54898960808727_wp, & - & 13.50780014200488_wp, -0.60614855212345_wp, -1.83214617078268_wp, & - & 5.41408424778406_wp, -9.49239668625902_wp, -0.11022772492007_wp, & - & 8.31919801555568_wp, -9.74947502841788_wp, 1.56539243085954_wp, & - & 8.31511620712388_wp, -9.76854236502758_wp, -1.79108242206824_wp],& - & shape(xyz)) - type(peeq_options),parameter :: opt = peeq_options( & - & prlevel = 2, ccm = .false., acc = 1.0_wp, etemp = 300.0_wp, grad = .true. ) - - type(TMolecule) :: mol - type(TEnvironment) :: env - type(TRestart) :: chk - type(scc_results) :: res - type(TxTBCalculator) :: calc - - real(wp) :: energy - real(wp) :: hl_gap - real(wp) :: sigma(3,3) - real(wp),allocatable :: gradient(:,:) - - ! setup the environment variables - call init(env) - - call init(mol, at, xyz) - - allocate(gradient(3,mol%n)) - energy = 0.0_wp - gradient = 0.0_wp - - call newXTBCalculator(env, mol, calc, method=0) - call env%checkpoint("failed setup") - call newWavefunction(env, mol, calc, chk) - - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call assert_close(hl_gap, 3.1192454818777_wp,thr) - call assert_close(energy,-40.908850360158_wp,thr) - call assert_close(norm2(gradient),0.83573853247451E-01_wp,thr) - - call assert_close(gradient(1, 3), 0.29870640452823E-01_wp,thr) - call assert_close(gradient(2, 1), 0.67498165159819E-03_wp,thr) - call assert_close(gradient(1, 6),-0.54145817368542E-02_wp,thr) - call assert_close(gradient(3, 5),-0.39879097860049E-04_wp,thr) - call assert_close(gradient(1, 8),-0.63393710255449E-02_wp,thr) - call assert_close(gradient(2, 6), 0.19478157220852E-01_wp,thr) - call assert_close(gradient(1,20), 0.10070932785359E-03_wp,thr) - call assert_close(gradient(3,10),-0.54834076982200E-04_wp,thr) - - call terminate(afail) - -end subroutine test_gfn0_api_srb - - -subroutine test_gfn0_mindless_basic - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_test_molstock, only : getMolecule - - use xtb_type_molecule - use xtb_type_param - use xtb_type_pcem - use xtb_type_data, only : scc_results - use xtb_type_environment, only : TEnvironment, init - use xtb_type_restart, only : TRestart - - use xtb_xtb_calculator, only : TxTBCalculator - use xtb_main_setup, only : newXTBCalculator, newWavefunction - - implicit none - - real(wp), parameter :: thr = 1.0e-8_wp - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TRestart) :: chk - type(TxTBCalculator) :: calc - type(scc_results) :: res - - integer :: iMol - logical :: exitRun - real(wp) :: energy, hl_gap, sigma(3, 3) - real(wp), allocatable :: gradient(:, :) - - character(len=*), parameter :: mindless(10) = [& - & "mindless01", "mindless02", "mindless03", "mindless04", "mindless05", & - & "mindless06", "mindless07", "mindless08", "mindless09", "mindless10"] - real(wp), parameter :: ref_energies(10) = & - &[-28.497588460796_wp, -23.254292745575_wp, -23.060461949336_wp, & - & -21.822909508325_wp, -27.551996281113_wp, -18.814024099835_wp, & - & -31.195804700948_wp, -27.317394883750_wp, -20.258074646863_wp, & - & -25.051348388657_wp] - real(wp), parameter :: ref_gnorms(10) = & - &[0.05890968017315_wp, 0.04174928560148_wp, 0.05768263390495_wp, & - & 0.06591502692791_wp, 0.08382457849620_wp, 0.09995152858607_wp, & - & 0.08343577915160_wp, 0.08653790675487_wp, 0.06328938755566_wp, & - & 0.06269021365940_wp] - real(wp), parameter :: ref_hlgaps(10) = & - &[4.9355818428641_wp, 0.5817815942841_wp, 2.4534066058746_wp, & - & 0.8490082064427_wp, 1.4811842635615_wp, 0.9873933294559_wp, & - & 4.4138879602731_wp, 1.1871662062975_wp, 1.9816407664953_wp, & - & 0.3432086163775_wp] - - call init(env) - do iMol = 1, 10 - if (afail > 0) exit - - call getMolecule(mol, mindless(iMol)) - - if (allocated(gradient)) deallocate(gradient) - allocate(gradient(3, len(mol))) - - call newXTBCalculator(env, mol, calc, method=0) - call newWavefunction(env, mol, calc, chk) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call assert_close(energy, ref_energies(iMol), thr) - call assert_close(norm2(gradient), ref_gnorms(iMol), thr) - call assert_close(hl_gap, ref_hlgaps(iMol), thr) - - end do - - call terminate(afail) - -end subroutine test_gfn0_mindless_basic - - -subroutine test_gfn0_mindless_solvation - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_test_molstock, only : getMolecule - - use xtb_type_molecule - use xtb_type_param - use xtb_type_pcem - use xtb_type_data, only : scc_results - use xtb_type_environment, only : TEnvironment, init - use xtb_type_restart, only : TRestart - - use xtb_xtb_calculator, only : TxTBCalculator - use xtb_main_setup, only : newXTBCalculator, newWavefunction, addSolvationModel - use xtb_solv_input, only : TSolvInput - use xtb_solv_kernel, only : gbKernel - - implicit none - - real(wp), parameter :: thr = 1.0e-8_wp - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TRestart) :: chk - type(TxTBCalculator) :: calc - type(scc_results) :: res - - integer :: iMol - logical :: exitRun - real(wp) :: energy, hl_gap, sigma(3, 3) - real(wp), allocatable :: gradient(:, :) - - character(len=*), parameter :: mindless(10) = [& - & "mindless01", "mindless02", "mindless03", "mindless04", "mindless05", & - & "mindless06", "mindless07", "mindless08", "mindless09", "mindless10"] - character(len=*), parameter :: solvents(10) = [character(len=20) ::& - & "h2o", "chcl3", "thf", "acetonitrile", "toluene", & - & "ch2cl2", "ether", "methanol", "cs2", "dmso"] - real(wp), parameter :: ref_energies(10) = & - &[-28.510632030412_wp, -23.266701495294_wp, -23.086125389488_wp, & - & -21.822303641621_wp, -27.566928060995_wp, -18.832541288587_wp, & - & -31.204815373848_wp, -27.323931773594_wp, -20.270903985453_wp, & - & -25.053546379618_wp] - real(wp), parameter :: ref_gnorms(10) = & - &[0.05788277333095_wp, 0.04117813956764_wp, 0.05838285007764_wp, & - & 0.06675003613700_wp, 0.08237342790744_wp, 0.10215599601359_wp, & - & 0.08394783095013_wp, 0.086507373560174_wp, 0.06283764829270_wp, & - & 0.06263571386482_wp] - real(wp), parameter :: ref_hlgaps(10) = & - &[4.9494565569973_wp, 0.5809054942177_wp, 2.4549059279536_wp, & - & 0.8522897920347_wp, 1.4827703858899_wp, 0.9710672494430_wp, & - & 4.3955269926200_wp, 1.1868023047842_wp, 1.9777105277691_wp, & - & 0.3654558060973_wp] - - - call init(env) - do iMol = 1, 10 - if (afail > 0) exit - - call getMolecule(mol, mindless(iMol)) - - if (allocated(gradient)) deallocate(gradient) - allocate(gradient(3, len(mol))) - - call newXTBCalculator(env, mol, calc, method=0) - call newWavefunction(env, mol, calc, chk) - call addSolvationModel(env, calc, TSolvInput(solvent=trim(solvents(iMol)), & - & alpb=mod(iMol, 2)==0, kernel=gbKernel%still)) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call assert_close(energy, ref_energies(iMol), thr) - call assert_close(norm2(gradient), ref_gnorms(iMol), thr) - call assert_close(hl_gap, ref_hlgaps(iMol), thr) - - end do - - call terminate(afail) - -end subroutine test_gfn0_mindless_solvation diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/gfn1.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/gfn1.f90 deleted file mode 100644 index 4f73083..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/gfn1.f90 +++ /dev/null @@ -1,918 +0,0 @@ -subroutine test_gfn1_scc - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - - use assertion - - use xtb_type_environment - use xtb_type_molecule - use xtb_type_wavefunction - use xtb_type_basisset - use xtb_type_param - use xtb_type_data - use xtb_type_pcem - use xtb_type_environment - use xtb_type_solvation - use xtb_solv_gbsa - - use xtb_setparam - use xtb_basis - use xtb_scf - use xtb_scc_core - use xtb_paramset - use xtb_xtb_data - use xtb_xtb_gfn1 - - implicit none - real(wp),parameter :: thr = 1.0e-7_wp - real(wp),parameter :: thr2 = 1.0e-5_wp - integer, parameter :: nat = 3 - integer, parameter :: at(nat) = [8,1,1] - real(wp),parameter :: xyz(3,nat) = reshape(& - [ 0.00000000000000_wp, 0.00000000000000_wp, -0.73578586109551_wp, & - & 1.44183152868459_wp, 0.00000000000000_wp, 0.36789293054775_wp, & - &-1.44183152868459_wp, 0.00000000000000_wp, 0.36789293054775_wp & - & ],shape(xyz)) - real(wp),parameter :: et = 300.0_wp - integer, parameter :: maxiter = 50 - integer, parameter :: prlevel = 2 - logical, parameter :: lgrad = .true. - logical, parameter :: restart = .false. - real(wp),parameter :: acc = 1.0_wp - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(scc_results) :: res - type(TBasisset) :: basis - type(TWavefunction) :: wfn - type(tb_pcem) :: pcem - type(TxTBData) :: xtbData - class(TSolvation), allocatable :: solvation - - real(wp) :: etot,egap - real(wp), allocatable :: g(:,:) - - type(TxTBParameter) :: globpar - logical :: okpar,okbas,diff,exitRun - - gfn_method = 1 - call init(env) - - call init(mol, at, xyz) - - wfn%nel = idint(sum(mol%z)) - wfn%nopen = 0 - - allocate( g(3,mol%n), source = 0.0_wp ) - - call use_parameterset('param_gfn1-xtb.txt',globpar,xtbData,okpar) - call assert(okpar) - - call newBasisset(xtbData,mol%n,mol%at,basis,okbas) - call assert(okbas) - - call assert_eq(basis%nshell,6) - call assert_eq(basis%nbf, 8) - call assert_eq(basis%nao, 8) - - call wfn%allocate(mol%n,basis%nshell,basis%nao) - wfn%q = mol%chrg/real(mol%n,wp) - - call iniqshell(xtbData,mol%n,mol%at,mol%z,basis%nshell,wfn%q,wfn%qsh,gfn_method) - - g = 0.0_wp - - call scf(env,mol,wfn,basis,pcem,xtbData,solvation, & - & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,res) - - call env%check(exitRun) - call assert(.not.exitRun) - - call assert(res%converged) - - call assert_close(res%e_total,-5.768694907835_wp,thr) - call assert_close(res%gnorm, 0.006990472552_wp,thr*10) - ! value in electron volt - call assert_close(res%hl_gap, 9.314571212134_wp,1.0e-4_wp) - call assert_close(res%e_elec, -5.805476374506_wp,thr) - call assert_close(res%e_es, 0.050114150158_wp,thr) - call assert_close(res%e_disp, -0.000137581088_wp,thr) - call assert_close(res%e_rep, 0.036919047759_wp,thr) - - call assert_close(wfn%q(2),0.33430923478162_wp,thr2) - call assert_close(wfn%q(3),wfn%q(2),thr2) - call assert_close(wfn%qsh(1),0.30697460552546_wp,thr2) - call assert_close(wfn%qsh(4),-0.31974031743775E-01_wp,thr2) - - call assert_eq(wfn%ihomo,4) - call assert_eq(wfn%ihomoa,wfn%ihomob) - call assert_close(wfn%emo(wfn%ihomo),-13.612017816475_wp,thr2) - call assert_close(wfn%focca(wfn%ihomo),wfn%foccb(wfn%ihomo),thr2) - call assert_close(wfn%focc(wfn%ihomo),2.0_wp,thr2) - - call mol%deallocate - call wfn%deallocate - call basis%deallocate - - call terminate(afail) -end subroutine test_gfn1_scc - -subroutine test_gfn1_api - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - - use assertion - - use xtb_type_options - use xtb_type_molecule - use xtb_type_param - use xtb_type_data - use xtb_type_restart - use xtb_type_environment - - use xtb_xtb_calculator, only : TxTBCalculator - use xtb_main_setup, only : newXTBCalculator, newWavefunction - - implicit none - - real(wp),parameter :: thr = 1.0e-10_wp - integer, parameter :: nat = 7 - integer, parameter :: at(nat) = [6,6,6,1,1,1,1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[0.00000000000000_wp, 0.00000000000000_wp, 0.00000000000000_wp, & - & 0.00000000000000_wp, 0.00000000000000_wp,-2.45883087071663_wp, & - & 0.00000000000000_wp, 0.00000000000000_wp, 2.45883087071663_wp, & - &-1.23873299308709_wp,-1.23873299308709_wp,-3.52402313872811_wp, & - & 1.23873299308709_wp, 1.23873299308709_wp,-3.52402313872811_wp, & - &-1.23873299308709_wp, 1.23873299308709_wp, 3.52402313872811_wp, & - & 1.23873299308709_wp,-1.23873299308709_wp, 3.52402313872811_wp], shape(xyz)) - type(scc_options),parameter :: opt = scc_options( & - & prlevel = 2, maxiter = 30, acc = 1.0_wp, etemp = 300.0_wp, grad = .true. ) - - type(TMolecule) :: mol - type(TEnvironment) :: env - type(TRestart) :: wfn - type(scc_results) :: res - type(TxTBCalculator) :: calc - - real(wp) :: energy, sigma(3, 3) - real(wp) :: hl_gap - real(wp),allocatable :: gradient(:,:) - - ! setup the environment variables - call init(env) - - call init(mol, at, xyz) - - allocate(gradient(3,mol%n)) - energy = 0.0_wp - gradient = 0.0_wp - - call newXTBCalculator(env, mol, calc, method=1) - call newWavefunction(env, mol, calc, wfn) - - call calc%singlepoint(env, mol, wfn, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call assert_close(hl_gap, 5.6067613073468_wp,thr) - call assert_close(energy,-8.4156335928615_wp,thr) - call assert_close(norm2(gradient),0.95790240549503E-02_wp,thr) - - call assert_close(gradient(1,5), 0.18116310445596E-02_wp,thr) - call assert_close(gradient(2,2), 0.00000000000000E+00_wp,thr) - call assert_close(gradient(1,4),-0.18116310445594E-02_wp,thr) - call assert_close(gradient(3,6),-0.76256813454808E-03_wp,thr) - - call terminate(afail) - -end subroutine test_gfn1_api - -subroutine test_gfn1gbsa_api - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - - use assertion - - use xtb_type_options - use xtb_type_molecule - use xtb_type_param - use xtb_type_data - use xtb_type_restart - use xtb_type_environment - use xtb_solv_input - - use xtb_xtb_calculator, only : TxTBCalculator - use xtb_main_setup, only : newXTBCalculator, newWavefunction, addSolvationModel - use xtb_solv_kernel, only : gbKernel - - implicit none - - real(wp),parameter :: thr = 1.0e-7_wp - integer, parameter :: nat = 8 - integer, parameter :: at(nat) = [7,7,9,1,1,1,1,1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[0.00000000000000_wp, 1.30633555031959_wp, 0.00000000000000_wp, & - &-1.26402080275201_wp,-4.06871453465823_wp, 0.00000000000000_wp, & - & 1.42937939828404_wp, 3.57212474255400_wp, 0.00000000000000_wp, & - &-2.92500314615638_wp,-3.12058224200551_wp, 0.00000000000000_wp, & - & 0.71133449039308_wp, 0.35812010971703_wp, 1.51289962417918_wp, & - &-1.25697212427635_wp,-5.20406577474818_wp,-1.53711646457211_wp, & - & 0.71133449039308_wp, 0.35812010971703_wp,-1.51289962417918_wp, & - &-1.25697212427635_wp,-5.20406577474818_wp, 1.53711646457211_wp], shape(xyz)) - type(scc_options),parameter :: opt = scc_options( & - & prlevel = 2, maxiter = 30, acc = 1.0_wp, etemp = 300.0_wp, grad = .true.,& - & solvent = 'ch2cl2' ) - - type(TMolecule) :: mol - type(TEnvironment) :: env - type(TRestart):: wfn - type(scc_results) :: res - type(TxTBCalculator) :: calc - - real(wp) :: energy, sigma(3,3) - real(wp) :: hl_gap - real(wp),allocatable :: gradient(:,:) - - ! setup the environment variables - call init(env) - - call init(mol, at, xyz) - - allocate(gradient(3,mol%n)) - energy = 0.0_wp - gradient = 0.0_wp - - call newXTBCalculator(env, mol, calc, method=1) - call newWavefunction(env, mol, calc, wfn) - call addSolvationModel(env, calc, TSolvInput(solvent=opt%solvent, alpb=.false., kernel=gbKernel%still)) - - call calc%singlepoint(env, mol, wfn, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call assert_close(hl_gap, 6.641641300724_wp,1e-4_wp) - call assert_close(energy,-14.215790820910_wp,thr) - call assert_close(norm2(gradient),0.14758139345468E-01_wp,thr) - call assert_close(gradient(2,3),0.1002863160985e-01_wp,thr) - call assert_close(gradient(3,5),-gradient(3,7),thr) - call assert_close(gradient(1,7),-0.6983782950712e-03_wp,thr) - call assert_close(gradient(3,8),0.9313074280892e-03_wp,thr) - - call terminate(afail) - -end subroutine test_gfn1gbsa_api - -subroutine test_gfn1_pcem_api - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - - use assertion - - use xtb_type_options - use xtb_type_molecule - use xtb_type_param - use xtb_type_data - use xtb_type_restart - use xtb_type_environment - - use xtb_xtb_calculator, only : TxTBCalculator - use xtb_main_setup, only : newXTBCalculator, newWavefunction - - implicit none - - real(wp),parameter :: thr = 1.0e-9_wp - integer, parameter :: nat = 12, nat2 = nat/2 - integer, parameter :: at(nat) = [8,1,1, 8,1,1, 8,1,1, 8,1,1] - real(wp),parameter :: xyz(3,nat) = reshape([& - &-2.75237178376284_wp, 2.43247309226225_wp,-0.01392519847964_wp, & - &-0.93157260886974_wp, 2.79621404458590_wp,-0.01863384029005_wp, & - &-3.43820531288547_wp, 3.30583608421060_wp, 1.42134539425148_wp, & - &-2.43247309226225_wp,-2.75237178376284_wp, 0.01392519847964_wp, & - &-2.79621404458590_wp,-0.93157260886974_wp, 0.01863384029005_wp, & - &-3.30583608421060_wp,-3.43820531288547_wp,-1.42134539425148_wp, & - & 2.75237178376284_wp,-2.43247309226225_wp,-0.01392519847964_wp, & - & 0.93157260886974_wp,-2.79621404458590_wp,-0.01863384029005_wp, & - & 3.43820531288547_wp,-3.30583608421060_wp, 1.42134539425148_wp, & - & 2.43247309226225_wp, 2.75237178376284_wp, 0.01392519847964_wp, & - & 2.79621404458590_wp, 0.93157260886974_wp, 0.01863384029005_wp, & - & 3.30583608421060_wp, 3.43820531288547_wp,-1.42134539425148_wp], shape(xyz)) - real(wp),parameter :: q(nat2) = [& - &-0.69645733_wp, 0.36031084_wp, 0.33614649_wp, & - &-0.69645733_wp, 0.36031084_wp, 0.33614649_wp] - type(scc_options),parameter :: opt = scc_options( & - & prlevel = 2, maxiter = 30, acc = 1.0_wp, etemp = 300.0_wp, grad = .true. ) - real(wp),parameter :: gam(nat2) = [& - & 0.583349_wp,0.470099_wp,0.470099_wp, 0.583349_wp,0.470099_wp,0.470099_wp] - - type(TMolecule) :: mol - type(TEnvironment) :: env - type(TRestart) :: wfn - type(scc_results) :: res - type(TxTBCalculator) :: calc - - real(wp) :: energy, sigma(3,3) - real(wp) :: hl_gap - real(wp),allocatable :: gradient(:,:) - - ! setup the environment variables - call init(env) - - call init(mol, at, xyz) - - allocate(gradient(3,mol%n)) - energy = 0.0_wp - gradient = 0.0_wp - - call newXTBCalculator(env, mol, calc, method=1) - call newWavefunction(env, mol, calc, wfn) - - call calc%singlepoint(env, mol, wfn, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call assert_close(hl_gap, 9.0155275960407_wp,thr*10) - call assert_close(energy,-23.113490914998_wp,thr) - call assert_close(norm2(gradient),0.11143014174684E-01_wp,thr) - - call assert_close(gradient(1,5),-0.17083259496397E-02_wp,thr) - call assert_close(gradient(2,2), 0.17083259496398E-02_wp,thr) - call assert_close(gradient(1,4), 0.27992413917387E-02_wp,thr) - call assert_close(gradient(3,6),-0.10966149569550E-02_wp,thr) - - ! reset - call mol%deallocate - energy = 0.0_wp - gradient = 0.0_wp - - call init(mol, at(:nat2), xyz(:, :nat2)) - - call newXTBCalculator(env, mol, calc, 'param_gfn1-xtb.txt', 1) - - call calc%pcem%allocate(nat2) - calc%pcem%xyz = xyz(:,nat2+1:) - ! gam from xtb_aoparam is now filled with GFN1-xTB hardnesses - calc%pcem%gam = gam - calc%pcem%q = q - calc%pcem%grd = 0.0_wp - - call newWavefunction(env, mol, calc, wfn) - call calc%singlepoint(env, mol, wfn, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call assert_close(hl_gap, 8.7253450652232_wp,thr) - call assert_close(energy,-11.559896105984_wp,thr) - call assert_close(norm2(gradient),0.24211484942219E-01_wp,thr) - - call assert_close(gradient(1,5),-0.16368872701817E-02_wp,thr) - call assert_close(gradient(2,2), 0.34511834874966E-02_wp,thr) - call assert_close(gradient(1,4),-0.27846344196073E-02_wp,thr) - call assert_close(gradient(3,6),-0.12174494093948E-02_wp,thr) - - call assert_close(norm2(calc%pcem%grd),0.12965281862178E-01_wp,thr) - call assert_close(calc%pcem%grd(1,5),-0.65532598920592E-03_wp,thr) - call assert_close(calc%pcem%grd(2,2), 0.17820246510446E-02_wp,thr) - call assert_close(calc%pcem%grd(1,4), 0.60888638785130E-02_wp,thr) - call assert_close(calc%pcem%grd(3,6), 0.86753094430381E-03_wp,thr) - - ! reset - energy = 0.0_wp - gradient = 0.0_wp - calc%pcem%grd = 0.0_wp - calc%pcem%gam = 999.0_wp ! point charges - - call newWavefunction(env, mol, calc, wfn) - call calc%singlepoint(env, mol, wfn, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call assert_close(hl_gap, 8.9183046283326_wp,thr) - call assert_close(energy,-11.565012263827_wp,thr) - call assert_close(norm2(gradient),0.23134284179991E-01_wp,thr) - - call assert_close(gradient(1,5),-0.63000570838230E-03_wp,thr) - call assert_close(gradient(2,2), 0.28673054867063E-02_wp,thr) - call assert_close(gradient(1,4),-0.75488974649673E-02_wp,thr) - call assert_close(gradient(3,6),-0.12128428341685E-02_wp,thr) - - call assert_close(norm2(calc%pcem%grd),0.18251544072073E-01_wp,thr) - call assert_close(calc%pcem%grd(1,5),-0.16079631752423E-02_wp,thr) - call assert_close(calc%pcem%grd(2,2), 0.23749979339001E-02_wp,thr) - call assert_close(calc%pcem%grd(1,4), 0.10140193991067E-01_wp,thr) - call assert_close(calc%pcem%grd(3,6), 0.11833638475792E-02_wp,thr) - - call terminate(afail) - -end subroutine test_gfn1_pcem_api - -subroutine test_gfn1_xb - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - - use assertion - - use xtb_type_options - use xtb_type_molecule - use xtb_type_param - use xtb_type_data - use xtb_type_restart - use xtb_type_environment - - use xtb_xtb_calculator, only : TxTBCalculator - use xtb_main_setup, only : newXTBCalculator, newWavefunction - - implicit none - - real(wp),parameter :: thr = 1.0e-9_wp - integer, parameter :: nat = 6 - integer, parameter :: at(nat) = [35,35,8,6,1,1] - real(wp),parameter :: xyz(3,nat) = reshape([& - &-1.785333747_wp, -3.126082999_wp, 0.000000000_wp, & - & 0.000000000_wp, 0.816042264_wp, 0.000000000_wp, & - & 2.658286999_wp, 5.297075806_wp, 0.000000000_wp, & - & 4.885971586_wp, 4.861161373_wp, 0.000000000_wp, & - & 5.615509753_wp, 2.908222159_wp, 0.000000000_wp, & - & 6.289076126_wp, 6.399636435_wp, 0.000000000_wp], shape(xyz)) - type(scc_options),parameter :: opt = scc_options( & - & prlevel = 2, maxiter = 30, acc = 1.0_wp, etemp = 300.0_wp, grad = .true. ) - - type(TMolecule) :: mol - type(TEnvironment) :: env - type(TRestart) :: wfn - type(scc_results) :: res - type(TxTBCalculator) :: calc - - real(wp) :: energy, sigma(3,3) - real(wp) :: hl_gap - real(wp),allocatable :: gradient(:,:) - - ! setup the environment variables - call init(env) - - call init(mol, at, xyz) - - allocate(gradient(3,mol%n)) - energy = 0.0_wp - gradient = 0.0_wp - - call newXTBCalculator(env, mol, calc, 'param_gfn1-xtb.txt', 1) - call newWavefunction(env, mol, calc, wfn) - - call calc%singlepoint(env, mol, wfn, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call assert_close(hl_gap, 2.4991941159068_wp,thr) - call assert_close(energy,-15.606233877972_wp,thr) - call assert_close(norm2(gradient),0.23014320345408E-01_wp,thr) - - call assert_close(gradient(1,5),-0.39000047348209E-02_wp,thr) - call assert_close(gradient(2,2),-0.49294645520340E-02_wp,thr) - call assert_close(gradient(1,4), 0.17228152301357E-01_wp,thr) - call assert_close(gradient(3,6), 0.00000000000000E+00_wp,thr) - - - call terminate(afail) - -end subroutine test_gfn1_xb - - -subroutine test_gfn1_pbc3d - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - use assertion - - use xtb_mctc_convert - use xtb_type_options - use xtb_type_molecule - use xtb_type_param - use xtb_type_pcem - use xtb_type_data - use xtb_type_environment - use xtb_type_restart - - use xtb_pbc_tools - - use xtb_xtb_calculator, only : TxTBCalculator - use xtb_main_setup, only : newXTBCalculator, newWavefunction - - implicit none - - real(wp),parameter :: thr = 1.0e-9_wp - ! CaF2 - integer, parameter :: nat = 3 - integer, parameter :: at(nat) = [9,9,20] - real(wp),parameter :: abc(3,nat) = reshape(& - &[0.25_wp, 0.25_wp, 0.25_wp, & - & 0.75_wp, 0.75_wp, 0.75_wp, & - & 0.00_wp, 0.00_wp, 0.00_wp], shape(abc)) - real(wp),parameter :: lattice(3,3) = reshape(& - &[5.9598811567890_wp, 2.1071361905157_wp, 3.6496669404404_wp, & - & 0.0000000000000_wp, 6.3214085715472_wp, 3.6496669404404_wp, & - & 0.0000000000000_wp, 0.0000000000000_wp, 7.2993338808807_wp], & - & shape(lattice)) - type(scc_options),parameter :: opt = scc_options( & - & prlevel = 2, maxiter = 30, acc = 1.0_wp, etemp = 300.0_wp, grad = .true. ) - - type(TMolecule) :: mol - type(TEnvironment) :: env - type(tb_pcem) :: pcem - type(TRestart) :: wfn - type(scc_results) :: res - type(TxTBCalculator) :: calc - - real(wp) :: energy, sigma(3,3) - real(wp) :: hl_gap - real(wp) :: gradlatt(3,3) - real(wp) :: stress(3,3) - real(wp),allocatable :: gradient(:,:) - real(wp),allocatable :: xyz(:,:) - - ! setup the environment variables - call init(env) - - allocate(xyz(3, nat)) - call coord_trafo(nat,lattice,abc,xyz) - call init(mol, at, xyz, lattice=lattice) - - allocate(gradient(3,mol%n)) - energy = 0.0_wp - gradient = 0.0_wp - gradlatt = 0.0_wp - - call mctc_mute - - call newXTBCalculator(env, mol, calc, 'param_gfn1-xtb.txt', 1) - call newWavefunction(env, mol, calc, wfn) - - call calc%singlepoint(env, mol, wfn, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call assert_close(hl_gap, 7.5302549612743_wp,thr) - call assert_close(energy,-11.069452578476_wp,thr) - call assert_close(norm2(gradient), 0.28766497266274E-01_wp,thr) - - call assert_close(gradient(1,1),-0.18972454825631E-03_wp,thr) - call assert_close(gradient(1,2),-0.66834750631031E-02_wp,thr) - call assert_close(gradient(1,3), 0.68731996113594E-02_wp,thr) - call assert_close(gradient(2,1),-0.26831102888425E-03_wp,thr) - call assert_close(gradient(3,3), 0.16835831947879E-01_wp,thr) - - call terminate(afail) - -end subroutine test_gfn1_pbc3d - - -subroutine test_gfn1_mindless_basic - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_test_molstock, only : getMolecule - - use xtb_type_molecule - use xtb_type_param - use xtb_type_pcem - use xtb_type_data, only : scc_results - use xtb_type_environment, only : TEnvironment, init - use xtb_type_restart, only : TRestart - - use xtb_xtb_calculator, only : TxTBCalculator - use xtb_main_setup, only : newXTBCalculator, newWavefunction - - implicit none - - real(wp), parameter :: thr = 1.0e-8_wp - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TRestart) :: chk - type(TxTBCalculator) :: calc - type(scc_results) :: res - - integer :: iMol - logical :: exitRun - real(wp) :: energy, hl_gap, sigma(3, 3) - real(wp), allocatable :: gradient(:, :) - - character(len=*), parameter :: mindless(10) = [& - & "mindless01", "mindless02", "mindless03", "mindless04", "mindless05", & - & "mindless06", "mindless07", "mindless08", "mindless09", "mindless10"] - real(wp), parameter :: ref_energies(10) = & - &[-33.040345103560_wp, -26.858637887392_wp, -25.818131312372_wp, & - & -24.896623131166_wp, -29.038403257541_wp, -20.596982571512_wp, & - & -35.754243805311_wp, -33.088749099589_wp, -21.414820157390_wp, & - & -26.650774557476_wp] - real(wp), parameter :: ref_gnorms(10) = & - &[0.049510354228196_wp, 0.062164738458454_wp, 0.050970505747783_wp, & - & 0.089329244570940_wp, 0.049188889391502_wp, 0.059353809155596_wp, & - & 0.063932193893054_wp, 0.059154356097925_wp, 0.043307936447560_wp, & - & 0.043009212776427_wp] - real(wp), parameter :: ref_hlgaps(10) = & - &[3.4192962150687_wp, 1.6702597448498_wp, 2.4899572196060_wp, & - & 1.6706491472352_wp, 2.4613273978074_wp, 3.9778768185046_wp, & - & 2.5370236462819_wp, 1.3590769445407_wp, 4.0816020166740_wp, & - & 1.3640382002752_wp] - - call init(env) - do iMol = 1, 10 - if (afail > 0) exit - - call getMolecule(mol, mindless(iMol)) - - if (allocated(gradient)) deallocate(gradient) - allocate(gradient(3, len(mol))) - - call newXTBCalculator(env, mol, calc, 'param_gfn1-xtb.txt', 1) - call newWavefunction(env, mol, calc, chk) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call assert_close(energy, ref_energies(iMol), thr) - call assert_close(norm2(gradient), ref_gnorms(iMol), thr) - call assert_close(hl_gap, ref_hlgaps(iMol), thr) - - end do - - call terminate(afail) - -end subroutine test_gfn1_mindless_basic - - -subroutine test_gfn1_mindless_solvation - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_test_molstock, only : getMolecule - - use xtb_type_molecule - use xtb_type_param - use xtb_type_pcem - use xtb_type_data, only : scc_results - use xtb_type_environment, only : TEnvironment, init - use xtb_type_restart, only : TRestart - - use xtb_xtb_calculator, only : TxTBCalculator - use xtb_main_setup, only : newXTBCalculator, newWavefunction, addSolvationModel - use xtb_solv_input, only : TSolvInput - use xtb_solv_kernel, only : gbKernel - - implicit none - - real(wp), parameter :: thr = 1.0e-8_wp - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TRestart) :: chk - type(TxTBCalculator) :: calc - type(scc_results) :: res - - integer :: iMol - logical :: exitRun - real(wp) :: energy, hl_gap, sigma(3, 3) - real(wp), allocatable :: gradient(:, :) - - character(len=*), parameter :: mindless(10) = [& - & "mindless01", "mindless02", "mindless03", "mindless04", "mindless05", & - & "mindless06", "mindless07", "mindless08", "mindless09", "mindless10"] - character(len=*), parameter :: solvents(10) = [character(len=20) ::& - & "h2o", "chcl3", "thf", "acetonitrile", "toluene", & - & "ch2cl2", "ether", "methanol", "cs2", "dmso"] - real(wp), parameter :: ref_energies(10) = & - &[-33.075972501756_wp, -26.890550325491_wp, -25.875403448921_wp, & - & -24.905567384699_wp, -29.056610710932_wp, -20.626564707704_wp, & - & -35.787363117115_wp, -33.103345507512_wp, -21.425126566837_wp, & - & -26.683086381488_wp] - real(wp), parameter :: ref_gnorms(10) = & - &[0.058132809354921_wp, 0.061771913881691_wp, 0.056320324680277_wp, & - & 0.094108546452594_wp, 0.049107097494380_wp, 0.056792563143050_wp, & - & 0.063361086949237_wp, 0.059227312312587_wp, 0.041889795619126_wp, & - & 0.045018190836542_wp] - real(wp), parameter :: ref_hlgaps(10) = & - &[3.5484557435287_wp, 1.6696997912942_wp, 2.5331364339285_wp, & - & 1.6610531980301_wp, 2.3956600668633_wp, 3.7354634449786_wp, & - & 2.6533136247624_wp, 1.3546253158640_wp, 4.0956047417239_wp, & - & 1.3095666818230_wp] - - - call init(env) - do iMol = 1, 10 - if (afail > 0) exit - - call getMolecule(mol, mindless(iMol)) - - if (allocated(gradient)) deallocate(gradient) - allocate(gradient(3, len(mol))) - - call newXTBCalculator(env, mol, calc, 'param_gfn1-xtb.txt', 1) - call newWavefunction(env, mol, calc, chk) - call addSolvationModel(env, calc, TSolvInput(solvent=trim(solvents(iMol)), & - & alpb=mod(iMol, 2)==0, kernel=gbKernel%still)) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call assert_close(energy, ref_energies(iMol), thr) - call assert_close(norm2(gradient), ref_gnorms(iMol), thr) - call assert_close(hl_gap, ref_hlgaps(iMol), thr) - - end do - - call terminate(afail) - -end subroutine test_gfn1_mindless_solvation - - -subroutine test_ipea_indole - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_test_molstock, only : getMolecule - use xtb_mctc_systools, only : rdpath - - use xtb_type_molecule - use xtb_type_param - use xtb_type_pcem - use xtb_type_data, only : scc_results - use xtb_type_environment, only : TEnvironment, init - use xtb_type_restart, only : TRestart - - use xtb_xtb_calculator, only : TxTBCalculator - use xtb_main_setup, only : newXTBCalculator, newWavefunction, addSolvationModel - use xtb_solv_input, only : TSolvInput - use xtb_solv_kernel, only : gbKernel - - implicit none - - real(wp), parameter :: thr = 1.0e-8_wp - - integer, parameter :: nat = 15 - character(len=*), parameter :: sym(nat) = [character(len=4)::& - & "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "C", "C", "N", "H", & - & "H"] - real(wp), parameter :: xyz(3, nat) = reshape([& - & -5.35892196512242_wp, 1.73312414112064_wp, -0.57717892384120_wp, & - & -7.65881264141790_wp, 0.49826397815934_wp, -0.98802419062021_wp, & - & -3.18596416481952_wp, 0.23723616573036_wp, -0.37947581998019_wp, & - & -3.24547162745174_wp, -2.39135340069686_wp, -0.57504353378802_wp, & - & -5.58372373567590_wp, -3.59229298714979_wp, -0.98874228639030_wp, & - & -7.77510636165883_wp, -2.12452413033580_wp, -1.19171772498436_wp, & - & -9.38333853055452_wp, 1.60452830650258_wp, -1.15099413591722_wp, & - & -5.68917043033699_wp, -5.63501089146626_wp, -1.14933117729174_wp, & - & -9.58383842846746_wp, -3.04470716793929_wp, -1.51155380153258_wp, & - & -5.27586852013397_wp, 3.77546410029495_wp, -0.41965138859121_wp, & - & -0.72015557111823_wp, -3.26425550101682_wp, -0.28287304164551_wp, & - & 0.80122480411036_wp, -1.18587847253807_wp, 0.07759213768431_wp, & - & -0.70611490908719_wp, 0.91783977772213_wp, 0.01598707951313_wp, & - & -0.09943736690084_wp, 2.71570592169382_wp, 0.22824107134708_wp, & - & -0.09051786154600_wp, -5.20876436014445_wp, -0.33266731412436_wp],& - & shape(xyz)) - real(wp), parameter :: charge = -1.0_wp - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TRestart) :: chk - type(TxTBCalculator) :: calc - type(scc_results) :: res - - integer :: iMol - logical :: exitRun, exist - real(wp) :: energy, hl_gap, sigma(3, 3) - real(wp), allocatable :: gradient(:, :) - character(len=:), allocatable :: paramfile - - call init(env) - call init(mol, sym, xyz, chrg=charge) - - allocate(gradient(3, len(mol))) - - call rdpath(env%xtbpath, 'param_ipea-xtb.txt', paramfile, exist) - if (.not.exist) paramfile = 'param_ipea-xtb.txt' - - call newXTBCalculator(env, mol, calc, paramfile, 1) - call env%check(exitRun) - call assert(.not.exitRun) - if (.not.exitRun) then - - call newWavefunction(env, mol, calc, chk) - - end if - - call env%check(exitRun) - call assert(.not.exitRun) - if (.not.exitRun) then - - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - end if - - call env%check(exitRun) - call assert(.not.exitRun) - if (.not.exitRun) then - - call assert_close(energy, -26.590861716652_wp, thr) - call assert_close(norm2(gradient), 0.84641833840045E-01_wp, thr) - call assert_close(hl_gap, 2.5955961749533_wp, thr) - - end if - - call terminate(afail) -end subroutine test_ipea_indole - - -subroutine test_gfn1_mindless_cosmo - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_test_molstock, only : getMolecule - - use xtb_type_molecule - use xtb_type_param - use xtb_type_pcem - use xtb_type_data, only : scc_results - use xtb_type_environment, only : TEnvironment, init - use xtb_type_restart, only : TRestart - - use xtb_xtb_calculator, only : TxTBCalculator - use xtb_main_setup, only : newXTBCalculator, newWavefunction, addSolvationModel - use xtb_solv_input, only : TSolvInput - - implicit none - - real(wp), parameter :: thr = 1.0e-8_wp - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TRestart) :: chk - type(TxTBCalculator) :: calc - type(scc_results) :: res - - integer :: iMol - logical :: exitRun - real(wp) :: energy, hl_gap, sigma(3, 3) - real(wp), allocatable :: gradient(:, :) - - character(len=*), parameter :: mindless(10) = [& - & "mindless01", "mindless02", "mindless03", "mindless04", "mindless05", & - & "mindless06", "mindless07", "mindless08", "mindless09", "mindless10"] - character(len=*), parameter :: solvents(10) = [character(len=20) ::& - & "h2o", "chcl3", "thf", "acetonitrile", "toluene", & - & "ch2cl2", "ether", "methanol", "cs2", "dmso"] - real(wp), parameter :: ref_energies(10) = & - &[-33.068149119769_wp,-26.879297949029_wp,-25.848339775486_wp, & - & -24.920550779459_wp,-29.057643142396_wp,-20.616717615153_wp, & - & -35.781900213083_wp,-33.108563594503_wp,-21.434739333961_wp, & - & -26.668994477103_wp] - real(wp), parameter :: ref_gnorms(10) = & - &[0.048610989970_wp, 0.061037608875_wp, 0.051110430194_wp, & - & 0.093510458216_wp, 0.048462578319_wp, 0.056499605067_wp, & - & 0.062179565785_wp, 0.060672469106_wp, 0.041589454825_wp, & - & 0.042982140079_wp] - real(wp), parameter :: ref_hlgaps(10) = & - &[3.512016853496_wp, 1.675002766293_wp, 2.500980871958_wp, & - & 1.659094616440_wp, 2.420893146112_wp, 3.802456715570_wp, & - & 2.599886803836_wp, 1.354752587871_wp, 4.107155093819_wp, & - & 1.379801456095_wp] - - call init(env) - do iMol = 1, 2 - if (afail > 0) exit - - call getMolecule(mol, mindless(iMol)) - - if (allocated(gradient)) deallocate(gradient) - allocate(gradient(3, len(mol))) - - call newXTBCalculator(env, mol, calc, 'param_gfn1-xtb.txt', 1) - call newWavefunction(env, mol, calc, chk) - call addSolvationModel(env, calc, TSolvInput(solvent=trim(solvents(iMol)), & - & cosmo=.true., nang=170)) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call assert_close(energy, ref_energies(iMol), thr) - call assert_close(norm2(gradient), ref_gnorms(iMol), thr) - call assert_close(hl_gap, ref_hlgaps(iMol), thr) - - end do - - call terminate(afail) - -end subroutine test_gfn1_mindless_cosmo diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/gfn2.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/gfn2.f90 deleted file mode 100644 index 802a811..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/gfn2.f90 +++ /dev/null @@ -1,833 +0,0 @@ -subroutine test_gfn2_scc - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - - use assertion - - use xtb_type_environment - use xtb_type_molecule - use xtb_type_wavefunction - use xtb_type_basisset - use xtb_type_param - use xtb_type_data - use xtb_type_pcem - use xtb_type_environment - use xtb_type_solvation - use xtb_solv_gbsa - - use xtb_setparam - use xtb_basis - use xtb_scf - use xtb_scc_core - use xtb_paramset - - use xtb_xtb_data - use xtb_xtb_gfn2 - - implicit none - real(wp),parameter :: thr = 1.0e-7_wp - real(wp),parameter :: thr2 = 1.0e-5_wp - integer, parameter :: nat = 3 - integer, parameter :: at(nat) = [8,1,1] - real(wp),parameter :: xyz(3,nat) = reshape(& - [ 0.00000000000000_wp, 0.00000000000000_wp, -0.73578586109551_wp, & - & 1.44183152868459_wp, 0.00000000000000_wp, 0.36789293054775_wp, & - &-1.44183152868459_wp, 0.00000000000000_wp, 0.36789293054775_wp & - & ],shape(xyz)) - real(wp),parameter :: et = 300.0_wp - integer, parameter :: maxiter = 50 - integer, parameter :: prlevel = 2 - logical, parameter :: lgrad = .true. - logical, parameter :: restart = .false. - real(wp),parameter :: acc = 1.0_wp - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(scc_results) :: res - type(TBasisset) :: basis - type(TWavefunction) :: wfn - type(tb_pcem) :: pcem - type(TxTBData) :: xtbData - class(TSolvation), allocatable :: solvation - - real(wp) :: etot,egap - real(wp), allocatable :: g(:,:) - - type(TxTBParameter) :: globpar - logical :: okpar,okbas - logical :: exitRun - - gfn_method = 2 - call init(env) - - call init(mol, at, xyz) - - wfn%nel = idint(sum(mol%z)) - wfn%nopen = 0 - - allocate( g(3,mol%n), source = 0.0_wp ) - - call use_parameterset('param_gfn2-xtb.txt',globpar,xtbData,okpar) - call assert(okpar) - - call newBasisset(xtbData,mol%n,mol%at,basis,okbas) - call assert(okbas) - - call assert_eq(basis%nshell,4) - call assert_eq(basis%nbf, 6) - call assert_eq(basis%nao, 6) - - call wfn%allocate(mol%n,basis%nshell,basis%nao) - wfn%q = mol%chrg/real(mol%n,wp) - - call iniqshell(xtbData,mol%n,mol%at,mol%z,basis%nshell,wfn%q,wfn%qsh,gfn_method) - - g = 0.0_wp - - call scf(env,mol,wfn,basis,pcem,xtbData,solvation, & - & egap,et,maxiter,prlevel,restart,lgrad,acc,etot,g,res) - - call env%check(exitRun) - call assert(.not.exitRun) - - call assert(res%converged) - - call assert_close(res%e_total,-5.070451355118_wp,thr) - call assert_close(res%gnorm, 0.006457420125_wp,thr) - ! value in electron volt - call assert_close(res%hl_gap, 14.450372368833_wp,1.0e-4_wp) - call assert_close(res%e_elec, -5.104362813671_wp,thr) - ! es and aes are not welldefined at this accuracy level - call assert_close(res%e_es, 0.031408028914_wp,thr*10) - call assert_close(res%e_aes, 0.000563300591_wp,thr*10) - call assert_close(res%e_axc, -0.000813611055_wp,thr) - call assert_close(res%e_disp, -0.000141250480_wp,thr) - call assert_close(res%e_rep, 0.033911458523_wp,thr) - - call assert_close(wfn%q(2),0.28158903353422_wp,thr2) - call assert_close(wfn%q(3),wfn%q(2),thr2) - call assert_close(wfn%qsh(1),0.25886041477578_wp,thr2) - call assert_close(wfn%dipm(2,2), 0.00000000000000E+00_wp,thr2) - call assert_close(wfn%dipm(1,3),-0.55238805565739E-01_wp,thr2) - call assert_close(wfn%qp(6,1),0.41207363331933E-01_wp,thr2) - call assert_close(wfn%qp(1,3),0.95084219046109E-01_wp,thr2) - - call assert_eq(wfn%ihomo,4) - call assert_eq(wfn%ihomoa,wfn%ihomob) - call assert_close(wfn%emo(wfn%ihomo),-12.166283951806_wp,thr2) - call assert_close(wfn%focca(wfn%ihomo),wfn%foccb(wfn%ihomo),thr2) - call assert_close(wfn%focc(wfn%ihomo),2.0_wp,thr2) - - call mol%deallocate - call wfn%deallocate - call basis%deallocate - - call terminate(afail) -end subroutine test_gfn2_scc - -subroutine test_gfn2_api - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - - use assertion - - use xtb_type_options - use xtb_type_molecule - use xtb_type_restart - use xtb_type_param - use xtb_type_data - use xtb_type_environment - - use xtb_xtb_calculator, only : TxTBCalculator - use xtb_main_setup, only : newXTBCalculator, newWavefunction - - implicit none - - real(wp),parameter :: thr = 1.0e-9_wp - integer, parameter :: nat = 7 - integer, parameter :: at(nat) = [6,6,6,1,1,1,1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[0.00000000000000_wp, 0.00000000000000_wp,-1.79755622305860_wp, & - & 0.00000000000000_wp, 0.00000000000000_wp, 0.95338756106749_wp, & - & 0.00000000000000_wp, 0.00000000000000_wp, 3.22281255790261_wp, & - &-0.96412815539807_wp,-1.66991895015711_wp,-2.53624948351102_wp, & - &-0.96412815539807_wp, 1.66991895015711_wp,-2.53624948351102_wp, & - & 1.92825631079613_wp, 0.00000000000000_wp,-2.53624948351102_wp, & - & 0.00000000000000_wp, 0.00000000000000_wp, 5.23010455462158_wp], shape(xyz)) - type(scc_options),parameter :: opt = scc_options( & - & prlevel = 2, maxiter = 30, acc = 1.0_wp, etemp = 300.0_wp, grad = .true.,& - & solvent = "none") - - type(TMolecule) :: mol - type(TRestart) :: chk - type(TEnvironment) :: env - type(scc_results) :: res - type(TxTBCalculator) :: calc - - real(wp) :: energy, sigma(3, 3) - real(wp) :: hl_gap - real(wp),allocatable :: gradient(:,:) - - ! setup the environment variables - call init(env) - - call init(mol, at, xyz) - - allocate(gradient(3,mol%n)) - energy = 0.0_wp - gradient = 0.0_wp - - call newXTBCalculator(env, mol, calc, method=2) - call newWavefunction(env, mol, calc, chk) - - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - call assert_close(hl_gap, 7.0005867526665_wp,thr) - call assert_close(energy,-8.3824793849585_wp,thr) - call assert_close(norm2(gradient),0.11544410028854E-01_wp,thr) - - call assert_close(gradient(2,3), 0.00000000000000E+00_wp,thr) - call assert_close(gradient(3,1),-0.74649908147372E-03_wp,thr) - call assert_close(gradient(1,4),-0.28433755158510E-03_wp,thr) - call assert_close(gradient(3,7), 0.99750545315944E-02_wp,thr) - - call terminate(afail) - -end subroutine test_gfn2_api - -subroutine test_gfn2gbsa_api - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - - use assertion - - use xtb_type_options - use xtb_type_molecule - use xtb_type_restart - use xtb_type_param - use xtb_type_data - use xtb_type_environment - use xtb_solv_input - - use xtb_xtb_calculator, only : TxTBCalculator - use xtb_main_setup, only : newXTBCalculator, newWavefunction, addSolvationModel - use xtb_solv_kernel, only : gbKernel - - implicit none - - real(wp),parameter :: thr = 5.0e-7_wp - integer, parameter :: nat = 11 - integer, parameter :: at(nat) = [7,1,1,1,15,6,6,6,7,7,7] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[4.84112686339230_wp,-1.15671648374837_wp, 0.00000000000000_wp, & - & 5.87217277985151_wp,-0.70323701391366_wp, 1.54511189584035_wp, & - & 5.87217277985151_wp,-0.70323701391366_wp,-1.54511189584035_wp, & - & 4.61871932563459_wp,-3.05696083228965_wp, 0.00000000000000_wp, & - & 0.23751589819013_wp, 1.28722286021158_wp, 0.00000000000000_wp, & - & 0.00161949529588_wp,-0.89075264835377_wp, 2.57562301980395_wp, & - &-3.06580664031769_wp, 2.16487781673832_wp, 0.00000000000000_wp, & - & 0.00161949529588_wp,-0.89075264835377_wp,-2.57562301980395_wp, & - &-5.06585309511506_wp, 3.00827014874972_wp, 0.00000000000000_wp, & - & 0.00161949529588_wp,-2.15043086045241_wp, 4.34183098346579_wp, & - & 0.00161949529588_wp,-2.15043086045241_wp,-4.34183098346579_wp], shape(xyz)) - type(scc_options),parameter :: opt = scc_options( & - & prlevel = 2, maxiter = 30, acc = 1.0_wp, etemp = 300.0_wp, grad = .true.,& - & solvent = "h2o") - - type(TMolecule) :: mol - type(TRestart) :: chk - type(TEnvironment) :: env - type(scc_results) :: res - type(TxTBCalculator) :: calc - - real(wp) :: energy, sigma(3,3) - real(wp) :: hl_gap - real(wp),allocatable :: gradient(:,:) - - ! setup the environment variables - call init(env) - - call init(mol, at, xyz) - - allocate(gradient(3,mol%n)) - energy = 0.0_wp - gradient = 0.0_wp - - call newXTBCalculator(env, mol, calc, method=2) - call newWavefunction(env, mol, calc, chk) - call addSolvationModel(env, calc, TSolvInput(solvent=opt%solvent, alpb=.false., kernel=gbKernel%still)) - - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call assert_close(hl_gap, 3.408607724814_wp,1e-5_wp) - call assert_close(energy,-22.002501380096_wp,thr) - call assert_close(norm2(gradient),0.19441977481008E-01_wp,thr) - call assert_close(gradient(1,1), .9038674439127e-02_wp,thr) - call assert_close(gradient(3,2),-.1394693523214e-02_wp,thr) - call assert_close(gradient(3,11),-gradient(3,10),thr) - call assert_close(gradient(1,8),0.22890674680144E-02_wp,thr) - - call terminate(afail) - -end subroutine test_gfn2gbsa_api - -subroutine test_gfn2salt_api - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - use xtb_mctc_convert, only : aatoau - - use assertion - - use xtb_type_options - use xtb_type_molecule - use xtb_type_restart - use xtb_type_param - use xtb_type_data - use xtb_type_environment - use xtb_solv_input - - use xtb_xtb_calculator, only : TxTBCalculator - use xtb_main_setup, only : newXTBCalculator, newWavefunction, addSolvationModel - use xtb_solv_kernel, only : gbKernel - - implicit none - - real(wp),parameter :: thr = 5.0e-7_wp - integer, parameter :: nat = 8 - integer, parameter :: at(nat) = [7,7,9,1,1,1,1,1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[0.00000000000000_wp, 1.30633555031959_wp, 0.00000000000000_wp, & - &-1.26402080275201_wp,-4.06871453465823_wp, 0.00000000000000_wp, & - & 1.42937939828404_wp, 3.57212474255400_wp, 0.00000000000000_wp, & - &-2.92500314615638_wp,-3.12058224200551_wp, 0.00000000000000_wp, & - & 0.71133449039308_wp, 0.35812010971703_wp, 1.51289962417918_wp, & - &-1.25697212427635_wp,-5.20406577474818_wp,-1.53711646457211_wp, & - & 0.71133449039308_wp, 0.35812010971703_wp,-1.51289962417918_wp, & - &-1.25697212427635_wp,-5.20406577474818_wp, 1.53711646457211_wp], shape(xyz)) - type(scc_options),parameter :: opt = scc_options( & - & prlevel = 2, maxiter = 30, acc = 1.0_wp, etemp = 300.0_wp, grad = .true.,& - & solvent = 'ch2cl2' ) - - type(TMolecule) :: mol - type(TRestart) :: chk - type(TEnvironment) :: env - type(scc_results) :: res - type(TxTBCalculator) :: calc - - real(wp) :: energy, sigma(3,3) - real(wp) :: hl_gap - real(wp),allocatable :: gradient(:,:) - - ! setup the environment variables - call init(env) - - call init(mol, at, xyz) - - allocate(gradient(3,mol%n)) - energy = 0.0_wp - gradient = 0.0_wp - - call newXTBCalculator(env, mol, calc, method=2) - call newWavefunction(env, mol, calc, chk) - call addSolvationModel(env, calc, TSolvInput(solvent=opt%solvent, & - & ionRad=1.0_wp*aatoau, ionStrength=1.0e-3_wp, alpb=.false., kernel=gbKernel%still)) - - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call assert_close(hl_gap, 6.895830675032_wp,5e-5_wp) - call assert_close(energy,-13.027106170796_wp,thr) - call assert_close(norm2(gradient),0.014655633557_wp,thr) - - call assert_close(gradient(1,1),-0.6696141112967e-02_wp,thr) - call assert_close(gradient(2,4),-0.7608884457863e-03_wp,thr) - call assert_close(gradient(1,5), 0.2359793849677e-02_wp,thr) - call assert_close(gradient(3,7), 0.6882248903260e-02_wp,thr) - - call terminate(afail) - -end subroutine test_gfn2salt_api - -subroutine test_gfn2_pcem_api - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - - use assertion - - use xtb_type_options - use xtb_type_molecule - use xtb_type_restart - use xtb_type_param - use xtb_type_data - use xtb_type_pcem - use xtb_type_environment - - use xtb_xtb_calculator, only : TxTBCalculator - use xtb_main_setup, only : newXTBCalculator, newWavefunction, addSolvationModel - - implicit none - - real(wp),parameter :: thr = 1.0e-10_wp - integer, parameter :: nat = 12, nat2 = nat/2 - integer, parameter :: at(nat) = [8,1,1, 8,1,1, 8,1,1, 8,1,1] - real(wp),parameter :: xyz(3,nat) = reshape([& - &-2.75237178376284_wp, 2.43247309226225_wp,-0.01392519847964_wp, & - &-0.93157260886974_wp, 2.79621404458590_wp,-0.01863384029005_wp, & - &-3.43820531288547_wp, 3.30583608421060_wp, 1.42134539425148_wp, & - &-2.43247309226225_wp,-2.75237178376284_wp, 0.01392519847964_wp, & - &-2.79621404458590_wp,-0.93157260886974_wp, 0.01863384029005_wp, & - &-3.30583608421060_wp,-3.43820531288547_wp,-1.42134539425148_wp, & - & 2.75237178376284_wp,-2.43247309226225_wp,-0.01392519847964_wp, & - & 0.93157260886974_wp,-2.79621404458590_wp,-0.01863384029005_wp, & - & 3.43820531288547_wp,-3.30583608421060_wp, 1.42134539425148_wp, & - & 2.43247309226225_wp, 2.75237178376284_wp, 0.01392519847964_wp, & - & 2.79621404458590_wp, 0.93157260886974_wp, 0.01863384029005_wp, & - & 3.30583608421060_wp, 3.43820531288547_wp,-1.42134539425148_wp], shape(xyz)) - real(wp),parameter :: q(nat2) = [& - &-0.69645733_wp, 0.36031084_wp, 0.33614649_wp, & - &-0.69645733_wp, 0.36031084_wp, 0.33614649_wp] - real(wp),parameter :: gam(nat2) = [& - & 0.451896_wp, 0.405771_wp, 0.405771_wp, & - & 0.451896_wp, 0.405771_wp, 0.405771_wp] - type(scc_options),parameter :: opt = scc_options( & - & prlevel = 2, maxiter = 30, acc = 1.0_wp, etemp = 300.0_wp, grad = .true. ) - - type(TMolecule) :: mol - type(TRestart) :: chk - type(TEnvironment) :: env - type(scc_results) :: res - type(TxTBCalculator) :: calc - - real(wp) :: energy, sigma(3,3) - real(wp) :: hl_gap - real(wp),allocatable :: gradient(:,:) - - ! setup the environment variables - call init(env) - - call init(mol, at, xyz) - - allocate(gradient(3,mol%n)) - energy = 0.0_wp - gradient = 0.0_wp - - call newXTBCalculator(env, mol, calc, method=2) - call newWavefunction(env, mol, calc, chk) - - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call assert_close(hl_gap, 12.391144584178_wp,thr) - call assert_close(energy,-20.323978512117_wp,thr) - call assert_close(norm2(gradient),0.78119239557115E-02_wp,thr) - - call assert_close(gradient(1,5),-0.22192122053513E-02_wp,thr) - call assert_close(gradient(2,2), 0.22192122053512E-02_wp,thr) - call assert_close(gradient(1,4), 0.95621597761913E-03_wp,thr) - call assert_close(gradient(3,6),-0.11904153838296E-02_wp,thr) - - ! reset - call mol%deallocate - deallocate(gradient) - - call init(mol, at(:nat2), xyz(:, :nat2)) - allocate(gradient(3,mol%n)) - energy = 0.0_wp - gradient = 0.0_wp - - call newXTBCalculator(env, mol, calc, method=2) - - call calc%pcem%allocate(nat2) - calc%pcem%xyz = xyz(:,nat2+1:) - ! gam from xtb_aoparam is now filled with GFN2-xTB hardnesses - calc%pcem%gam = gam - calc%pcem%q = q - calc%pcem%grd = 0.0_wp - - call newWavefunction(env, mol, calc, chk) - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call assert_close(hl_gap, 12.718203165741_wp,thr) - call assert_close(energy,-10.160927754235_wp,thr) - call assert_close(norm2(gradient),0.21549557655285E-01_wp,thr) - - call assert_close(gradient(1,5),-0.20326749264006E-02_wp,thr) - call assert_close(gradient(2,2), 0.33125459724368E-02_wp,thr) - call assert_close(gradient(1,4),-0.11929405659085E-02_wp,thr) - call assert_close(gradient(3,6),-0.16607682747438E-02_wp,thr) - - call assert_close(norm2(calc%pcem%grd),0.10043976337709E-01_wp,thr) - call assert_close(calc%pcem%grd(1,5),-0.24831958012524E-03_wp,thr) - call assert_close(calc%pcem%grd(2,2), 0.14208444722973E-02_wp,thr) - call assert_close(calc%pcem%grd(1,4), 0.37466852704082E-02_wp,thr) - call assert_close(calc%pcem%grd(3,6), 0.65161344334732E-03_wp,thr) - - ! reset - energy = 0.0_wp - gradient = 0.0_wp - calc%pcem%grd = 0.0_wp - calc%pcem%gam = 999.0_wp ! point charges - - call newWavefunction(env, mol, calc, chk) - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call assert_close(hl_gap, 13.024345612330_wp,thr) - call assert_close(energy,-10.168788268962_wp,thr) - call assert_close(norm2(gradient),0.18113624400926E-01_wp,thr) - - call assert_close(gradient(1,5),-0.50646289499094E-03_wp,thr) - call assert_close(gradient(2,2), 0.25468320656932E-02_wp,thr) - call assert_close(gradient(1,4),-0.74927880093291E-02_wp,thr) - call assert_close(gradient(3,6),-0.13248514654811E-02_wp,thr) - - call assert_close(norm2(calc%pcem%grd),0.18721791896294E-01_wp,thr) - call assert_close(calc%pcem%grd(1,5),-0.21573703225712E-02_wp,thr) - call assert_close(calc%pcem%grd(2,2), 0.25653662154150E-02_wp,thr) - call assert_close(calc%pcem%grd(1,4), 0.12124342986218E-01_wp,thr) - call assert_close(calc%pcem%grd(3,6), 0.12140575062433E-02_wp,thr) - - call terminate(afail) - -end subroutine test_gfn2_pcem_api - - -subroutine test_gfn2_mindless_basic - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_test_molstock, only : getMolecule - - use xtb_type_molecule - use xtb_type_param - use xtb_type_pcem - use xtb_type_data, only : scc_results - use xtb_type_environment, only : TEnvironment, init - use xtb_type_restart, only : TRestart - - use xtb_xtb_calculator, only : TxTBCalculator - use xtb_main_setup, only : newXTBCalculator, newWavefunction - - implicit none - - real(wp), parameter :: thr = 1.0e-8_wp - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TRestart) :: chk - type(TxTBCalculator) :: calc - type(scc_results) :: res - - integer :: iMol - logical :: exitRun - real(wp) :: energy, hl_gap, sigma(3, 3) - real(wp), allocatable :: gradient(:, :) - - character(len=*), parameter :: mindless(10) = [& - & "mindless01", "mindless02", "mindless03", "mindless04", "mindless05", & - & "mindless06", "mindless07", "mindless08", "mindless09", "mindless10"] - real(wp), parameter :: ref_energies(10) = & - &[-30.348902328339_wp, -24.069929673504_wp, -23.718708414840_wp, & - & -22.751497890244_wp, -27.735987617741_wp, -18.559531652263_wp, & - & -33.423246445911_wp, -29.982410709899_wp, -20.549458882257_wp, & - & -25.648093031152_wp] - real(wp), parameter :: ref_gnorms(10) = & - &[0.06081938165963_wp, 0.05480379303387_wp, 0.04179957306749_wp, & - & 0.06932568214054_wp, 0.05133081215262_wp, 0.05897000784363_wp, & - & 0.04600837003153_wp, 0.06088718433105_wp, 0.05314451272641_wp, & - & 0.04588800056975_wp] - real(wp), parameter :: ref_hlgaps(10) = & - &[2.2611412120964_wp, 1.2455369848896_wp, 0.1490345448030_wp, & - & 1.2694246332861_wp, 2.2362028272626_wp, 2.6053844166160_wp, & - & 2.6312636988491_wp, 0.8502228061534_wp, 3.2960732039022_wp, & - & 0.4185654147579_wp] - - call init(env) - do iMol = 1, 10 - if (afail > 0) exit - - call getMolecule(mol, mindless(iMol)) - - if (allocated(gradient)) deallocate(gradient) - allocate(gradient(3, len(mol))) - - call newXTBCalculator(env, mol, calc, 'param_gfn2-xtb.txt', 2) - call newWavefunction(env, mol, calc, chk) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call assert_close(energy, ref_energies(iMol), thr) - call assert_close(norm2(gradient), ref_gnorms(iMol), thr) - call assert_close(hl_gap, ref_hlgaps(iMol), thr) - - end do - - call terminate(afail) - -end subroutine test_gfn2_mindless_basic - - -subroutine test_gfn2_mindless_solvation - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_test_molstock, only : getMolecule - - use xtb_type_molecule - use xtb_type_param - use xtb_type_pcem - use xtb_type_data, only : scc_results - use xtb_type_environment, only : TEnvironment, init - use xtb_type_restart, only : TRestart - - use xtb_xtb_calculator, only : TxTBCalculator - use xtb_main_setup, only : newXTBCalculator, newWavefunction, addSolvationModel - use xtb_solv_input, only : TSolvInput - use xtb_solv_kernel, only : gbKernel - - implicit none - - real(wp), parameter :: thr = 1.0e-8_wp - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TRestart) :: chk - type(TxTBCalculator) :: calc - type(scc_results) :: res - - integer :: iMol - logical :: exitRun - real(wp) :: energy, hl_gap, sigma(3, 3) - real(wp), allocatable :: gradient(:, :) - - character(len=*), parameter :: mindless(10) = [& - & "mindless01", "mindless02", "mindless03", "mindless04", "mindless05", & - & "mindless06", "mindless07", "mindless08", "mindless09", "mindless10"] - character(len=*), parameter :: solvents(10) = [character(len=20) ::& - & "h2o", "chcl3", "thf", "acetonitrile", "toluene", & - & "ch2cl2", "ether", "methanol", "cs2", "dmso"] - real(wp), parameter :: ref_energies(10) = & - &[-30.384994095620_wp, -24.092790321708_wp, -23.760000587724_wp, & - & -22.759033676135_wp, -27.755756860587_wp, -18.578906535415_wp, & - & -33.448544467530_wp, -29.993777657049_wp, -20.567481283491_wp, & - & -25.665458003353_wp] - real(wp), parameter :: ref_gnorms(10) = & - &[0.064382736361151_wp, 0.055824257363022_wp, 0.040696787567357_wp, & - & 0.073197307180171_wp, 0.049852029310233_wp, 0.053051084845551_wp, & - & 0.046463198340453_wp, 0.057936724779824_wp, 0.055081716352177_wp, & - & 0.045339090185313_wp] - real(wp), parameter :: ref_hlgaps(10) = & - &[2.5109978045214_wp, 1.3559515037838_wp, 0.1719065524538_wp, & - & 1.2428812469179_wp, 2.1428443722148_wp, 2.2548300583012_wp, & - & 2.6935601499212_wp, 0.83100059690964_wp, 3.3270919380043_wp, & - & 0.3859217429034_wp] - - call init(env) - do iMol = 1, 10 - if (afail > 0) exit - - call getMolecule(mol, mindless(iMol)) - - if (allocated(gradient)) deallocate(gradient) - allocate(gradient(3, len(mol))) - - call newXTBCalculator(env, mol, calc, 'param_gfn2-xtb.txt', 2) - call newWavefunction(env, mol, calc, chk) - call addSolvationModel(env, calc, TSolvInput(solvent=trim(solvents(iMol)), & - & alpb=mod(iMol, 2)==0, kernel=gbKernel%still)) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call assert_close(energy, ref_energies(iMol), thr) - call assert_close(norm2(gradient), ref_gnorms(iMol), thr) - call assert_close(hl_gap, ref_hlgaps(iMol), thr) - - end do - - call terminate(afail) - -end subroutine test_gfn2_mindless_solvation - - -subroutine test_gfn2_dmetal - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_test_molstock, only : getMolecule - - use xtb_type_molecule - use xtb_type_param - use xtb_type_pcem - use xtb_type_data, only : scc_results - use xtb_type_environment, only : TEnvironment, init - use xtb_type_restart, only : TRestart - - use xtb_xtb_calculator, only : TxTBCalculator - use xtb_main_setup, only : newXTBCalculator, newWavefunction, addSolvationModel - use xtb_solv_input, only : TSolvInput - use xtb_solv_kernel, only : gbKernel - - implicit none - - real(wp), parameter :: thr = 1.0e-8_wp - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TRestart) :: chk - type(TxTBCalculator) :: calc - type(scc_results) :: res - - integer :: iMol - logical :: exitRun - real(wp) :: energy, hl_gap, sigma(3, 3) - real(wp), allocatable :: gradient(:, :) - - real(wp), parameter :: ref_energies(3) = & - &[-34.066853522474_wp, -34.078580189077_wp, -34.078529449408_wp] - real(wp), parameter :: ref_gnorms(3) = & - &[0.26985488354859_wp, 0.26591831790033_wp, 0.26613440125774_wp] - real(wp), parameter :: ref_hlgaps(3) = & - &[ 2.9239308006972_wp, 2.9163891345974_wp, 2.9168589130125_wp] - - call init(env) - do iMol = 1, 3 - if (afail > 0) exit - - call getMolecule(mol, 'feco5') - - if (allocated(gradient)) deallocate(gradient) - allocate(gradient(3, len(mol))) - - call newXTBCalculator(env, mol, calc, 'param_gfn2-xtb.txt', 2) - call newWavefunction(env, mol, calc, chk) - if (iMol > 1) then - call addSolvationModel(env, calc, TSolvInput(solvent='ch2cl2', & - & alpb=iMol==3, kernel=gbKernel%still)) - end if - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call calc%singlepoint(env, mol, chk, 1, .false., energy, gradient, sigma, & - & hl_gap, res) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call assert_close(energy, ref_energies(iMol), thr) - call assert_close(norm2(gradient), ref_gnorms(iMol), thr) - call assert_close(hl_gap, ref_hlgaps(iMol), thr) - - end do - - call terminate(afail) - -end subroutine test_gfn2_dmetal - - -subroutine test_gfn2_mindless_cosmo - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_test_molstock, only : getMolecule - - use xtb_type_molecule - use xtb_type_param - use xtb_type_pcem - use xtb_type_data, only : scc_results - use xtb_type_environment, only : TEnvironment, init - use xtb_type_restart, only : TRestart - - use xtb_xtb_calculator, only : TxTBCalculator - use xtb_main_setup, only : newXTBCalculator, newWavefunction, addSolvationModel - use xtb_solv_input, only : TSolvInput - - implicit none - - real(wp), parameter :: thr = 1.0e-8_wp - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TRestart) :: chk - type(TxTBCalculator) :: calc - type(scc_results) :: res - - integer :: iMol - logical :: exitRun - real(wp) :: energy, hl_gap, sigma(3, 3) - real(wp), allocatable :: gradient(:, :) - - character(len=*), parameter :: mindless(10) = [& - & "mindless01", "mindless02", "mindless03", "mindless04", "mindless05", & - & "mindless06", "mindless07", "mindless08", "mindless09", "mindless10"] - character(len=*), parameter :: solvents(10) = [character(len=20) ::& - & "h2o", "chcl3", "thf", "acetonitrile", "toluene", & - & "ch2cl2", "ether", "methanol", "cs2", "dmso"] - real(wp), parameter :: ref_energies(10) = & - &[-30.376518115875_wp,-24.102578449616_wp,-23.754139493763_wp, & - & -22.766727017808_wp,-27.757889554228_wp,-18.587445483567_wp, & - & -33.445663939387_wp,-30.003461899598_wp,-20.573488191967_wp, & - & -25.670456523922_wp] - real(wp), parameter :: ref_gnorms(10) = & - &[0.065115699688_wp, 0.057742250527_wp, 0.041885898146_wp, & - & 0.072134973561_wp, 0.048230827198_wp, 0.052250268149_wp, & - & 0.045597725657_wp, 0.062065139853_wp, 0.054691676440_wp, & - & 0.045829509846_wp] - real(wp), parameter :: ref_hlgaps(10) = & - &[2.608938030439_wp, 1.390465293950_wp, 0.169294532274_wp, & - & 1.254915268362_wp, 2.137937542332_wp, 2.267712835326_wp, & - & 2.669493177775_wp, 0.840230142925_wp, 3.341412667263_wp, & - & 0.393537743933_wp] - - call init(env) - do iMol = 1, 2 - if (afail > 0) exit - - call getMolecule(mol, mindless(iMol)) - - if (allocated(gradient)) deallocate(gradient) - allocate(gradient(3, len(mol))) - - call newXTBCalculator(env, mol, calc, 'param_gfn2-xtb.txt', 2) - call newWavefunction(env, mol, calc, chk) - call addSolvationModel(env, calc, TSolvInput(solvent=trim(solvents(iMol)), & - & cosmo=.true., nang=74)) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call assert_close(energy, ref_energies(iMol), thr) - call assert_close(norm2(gradient), ref_gnorms(iMol), thr) - call assert_close(hl_gap, ref_hlgaps(iMol), thr) - - end do - - call terminate(afail) - -end subroutine test_gfn2_mindless_cosmo diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/gfnff.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/gfnff.f90 deleted file mode 100644 index c95f788..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/gfnff.f90 +++ /dev/null @@ -1,652 +0,0 @@ -subroutine test_gfnff_sp - use xtb_mctc_accuracy, only : wp - use assertion - use xtb_mctc_systools - use xtb_solv_gbsa - use xtb_type_environment - use xtb_type_options - use xtb_type_molecule - use xtb_type_data - use xtb_gfnff_param - use xtb_gfnff_setup - use xtb_gfnff_eg - use xtb_gfnff_ini - use xtb_gfnff_neighbourlist - use xtb_setparam - use xtb_setmod - use xtb_disp_dftd3param - use xtb_disp_dftd4 - use xtb_gfnff_calculator, only : TGFFCalculator - use xtb_main_setup, only : newGFFCalculator - implicit none - real(wp),parameter :: thr = 1.0e-10_wp - integer, parameter :: nat = 8 - integer, parameter :: at(nat) = [7,15,9,9,1,1,1,1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[1.50040286526241_wp,-2.88219140061585_wp, 0.00000000000000_wp, & - & 0.00000000000000_wp, 1.90142164792207_wp, 0.00000000000000_wp, & - &-0.02649585010919_wp,-5.05651406856634_wp, 0.00000000000000_wp, & - &-1.39762821979929_wp, 4.65236211997835_wp, 0.00000000000000_wp, & - & 2.62205170116282_wp,-3.14316635901963_wp, 1.53958066744940_wp, & - &-1.46489869067775_wp, 0.78885483581631_wp, 1.94964934855945_wp, & - & 2.62205170116282_wp,-3.14316635901963_wp,-1.53958066744940_wp, & - &-1.46489869067775_wp, 0.78885483581631_wp,-1.94964934855945_wp],& - & shape(xyz)) - logical, parameter :: restart = .false. - - type(TMolecule) :: mol - type(TEnvironment) :: env - type(scc_results) :: res_gff - type(TGFFCalculator) :: calc - type(TGFFNeighbourList) :: nlist - type(TBorn), allocatable :: solvation - - real(wp) :: etot - real(wp), allocatable :: g(:,:) - character(len=:),allocatable :: fnv - integer :: ipar - - logical :: exist - - call init(env) - call init(mol,at,xyz) - - call delete_file('charges') - call newGFFCalculator(env, mol, calc, '.param_gfnff.xtb', .false.) - - call env%checkpoint("GFN-FF parameter setup failed") - - allocate( g(3,mol%n), source = 0.0_wp ) - - call assert_eq(calc%topo%nbond,6) - call assert_eq(calc%topo%nangl,6) - call assert_eq(calc%topo%ntors,1) - - g = 0.0_wp - gff_print=.true. - - call gfnff_eg(env,gff_print,mol%n,nint(mol%chrg),mol%at,mol%xyz,make_chrg, & - & g,etot,res_gff,calc%param,calc%topo,nlist,solvation,.true.,calc%version, & - & calc%accuracy) - - call assert_close(res_gff%e_total,-0.76480130317838_wp,thr) - call assert_close(res_gff%gnorm, 0.06237477492373_wp,thr) - call assert_close(res_gff%e_bond, -0.74131049663951_wp,thr) - call assert_close(res_gff%e_angl, 0.00633910404059_wp,thr) - call assert_close(res_gff%e_tors, 0.00004724445432_wp,thr) - call assert_close(res_gff%e_es, -0.05070333390156_wp,thr*10) - call assert_close(res_gff%e_disp, -0.00224146422313_wp,thr) - call assert_close(res_gff%e_rep, 0.03086605590295_wp,thr) - call assert_close(res_gff%e_hb, -0.00003142616658_wp,thr) - call assert_close(res_gff%e_xb, -0.00776698664545_wp,thr) - call assert_close(res_gff%e_batm, -0.00000000000000_wp,thr) - - call mol%deallocate - - call terminate(afail) -end subroutine test_gfnff_sp - -subroutine test_gfnff_hb - use xtb_mctc_accuracy, only : wp - use assertion - use xtb_mctc_systools - use xtb_type_environment - use xtb_type_options - use xtb_type_molecule - use xtb_type_restart - use xtb_type_data - use xtb_gfnff_param - use xtb_gfnff_setup - use xtb_gfnff_eg - use xtb_gfnff_ini - use xtb_setparam - use xtb_setmod - use xtb_disp_dftd3param - use xtb_disp_dftd4 - use xtb_gfnff_calculator, only : TGFFCalculator - use xtb_main_setup, only : newGFFCalculator - implicit none - real(wp),parameter :: thr = 1.0e-10_wp - integer, parameter :: nat = 7 - integer, parameter :: at(nat) = [6,8,1,1,8,1,1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[-5.78520874132429_wp,-1.92328475821000_wp,-0.02944611115854_wp, & - & -5.57801768832583_wp, 0.17912532844037_wp, 0.72444143178660_wp, & - & -4.27822256938673_wp,-2.74845397256109_wp,-1.13038073598642_wp, & - & -7.47879539136783_wp,-2.97570121473211_wp, 0.39488815557786_wp, & - & -0.83005338399036_wp, 2.43458470560665_wp,-0.78566331969245_wp, & - & -0.74201439536855_wp, 4.04199055249898_wp, 0.09144422329636_wp, & - & -2.44679415487233_wp, 1.69392751177087_wp,-0.27417668699116_wp],& - & shape(xyz)) - logical, parameter :: restart = .false. - - type(TMolecule) :: mol - type(TEnvironment) :: env - type(TRestart) :: chk - type(scc_results) :: res_gff - type(TGFFCalculator) :: calc - - real(wp) :: etot, sigma(3,3), gap - real(wp), allocatable :: g(:,:) - character(len=:),allocatable :: fnv - integer :: ipar - - logical :: exist - - call init(env) - call init(mol,at,xyz) - - call delete_file('charges') - call newGFFCalculator(env, mol, calc, '---', .false.) - - call env%checkpoint("GFN-FF parameter setup failed") - - allocate( g(3,mol%n), source = 0.0_wp ) - - call assert_eq(calc%topo%nbond,5) - call assert_eq(calc%topo%nangl,4) - call assert_eq(calc%topo%ntors,1) - - g = 0.0_wp - gff_print=.true. - - call calc%singlepoint(env, mol, chk, 1, .false., etot, g, sigma, gap, res_gff) - - call assert_close(res_gff%e_total,-0.949706677118_wp,thr) - call assert_close(res_gff%gnorm, 0.001152720923_wp,thr) - call assert_close(res_gff%e_bond, -0.856707643513_wp,thr) - call assert_close(res_gff%e_angl, 0.000579711773_wp,thr) - call assert_close(res_gff%e_tors, 0.000000008811_wp,thr) - call assert_close(res_gff%e_es, -0.152313816530_wp,thr*10) - call assert_close(res_gff%e_disp, -0.001251669186_wp,thr) - call assert_close(res_gff%e_rep, 0.066881023899_wp,thr) - call assert_close(res_gff%e_hb, -0.006894292337_wp,thr) - call assert_close(res_gff%e_xb, -0.000000000000_wp,thr) - call assert_close(res_gff%e_batm, -0.000000000000_wp,thr) - - call mol%deallocate - - call terminate(afail) -end subroutine test_gfnff_hb - -subroutine test_gfnff_gbsa - use xtb_mctc_accuracy, only : wp - use assertion - use xtb_mctc_systools - use xtb_solv_input - use xtb_type_environment - use xtb_type_options - use xtb_type_molecule - use xtb_type_restart - use xtb_type_data - use xtb_gfnff_param - use xtb_gfnff_setup - use xtb_gfnff_eg - use xtb_gfnff_ini - use xtb_setparam - use xtb_setmod - use xtb_disp_dftd3param - use xtb_disp_dftd4 - use xtb_gfnff_calculator, only : TGFFCalculator - use xtb_main_setup, only : newGFFCalculator, addSolvationModel - implicit none - real(wp),parameter :: thr = 1.0e-10_wp - integer, parameter :: nat = 7 - integer, parameter :: at(nat) = [6,8,1,1,8,1,1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[-5.78520874132429_wp,-1.92328475821000_wp,-0.02944611115854_wp, & - & -5.57801768832583_wp, 0.17912532844037_wp, 0.72444143178660_wp, & - & -4.27822256938673_wp,-2.74845397256109_wp,-1.13038073598642_wp, & - & -7.47879539136783_wp,-2.97570121473211_wp, 0.39488815557786_wp, & - & -0.83005338399036_wp, 2.43458470560665_wp,-0.78566331969245_wp, & - & -0.74201439536855_wp, 4.04199055249898_wp, 0.09144422329636_wp, & - & -2.44679415487233_wp, 1.69392751177087_wp,-0.27417668699116_wp],& - & shape(xyz)) - type(scc_options),parameter :: opt = scc_options( & - & prlevel = 2, maxiter = 30, acc = 1.0_wp, etemp = 300.0_wp, grad = .true.,& - & solvent = "h2o") - logical, parameter :: restart = .false. - - type(TMolecule) :: mol - type(TEnvironment) :: env - type(TRestart) :: chk - type(scc_results) :: res_gff - type(TGFFCalculator) :: calc - - real(wp) :: etot, sigma(3,3), gap - real(wp), allocatable :: g(:,:) - character(len=:),allocatable :: fnv - integer :: ipar - - logical :: exist - - call init(env) - call init(mol,at,xyz) - - call delete_file('charges') - call newGFFCalculator(env, mol, calc, '---', .false.) - call addSolvationModel(env, calc, TSolvInput(solvent=opt%solvent, alpb=.false., kernel=gbKernel%still)) - - call env%checkpoint("GFN-FF parameter setup failed") - - allocate( g(3,mol%n), source = 0.0_wp ) - - call assert_eq(calc%topo%nbond,5) - call assert_eq(calc%topo%nangl,4) - call assert_eq(calc%topo%ntors,1) - - g = 0.0_wp - gff_print=.true. - - call calc%singlepoint(env, mol, chk, 1, .false., etot, g, sigma, gap, res_gff) - - call assert_close(res_gff%e_total,-0.964158677062_wp,thr) - call assert_close(res_gff%gnorm, 0.013624276205_wp,thr) - call assert_close(res_gff%e_bond, -0.856707643513_wp,thr) - call assert_close(res_gff%e_angl, 0.000579711773_wp,thr) - call assert_close(res_gff%e_tors, 0.000000008811_wp,thr) - call assert_close(res_gff%e_es, -0.150043166563_wp,thr*10) - call assert_close(res_gff%e_disp, -0.001251669186_wp,thr) - call assert_close(res_gff%e_rep, 0.066881023899_wp,thr) - call assert_close(res_gff%e_hb, -0.006894292337_wp,thr) - call assert_close(res_gff%e_xb, -0.000000000000_wp,thr) - call assert_close(res_gff%e_batm, -0.000000000000_wp,thr) - call assert_close(res_gff%g_solv, -0.016722649876_wp,thr) - call assert_close(res_gff%g_sasa, 0.000126368690_wp,thr) - call assert_close(res_gff%g_hb, -0.009238122476_wp,thr) - call assert_close(res_gff%g_born, -0.009468339217_wp,thr) - call assert_close(res_gff%g_shift, 0.001857443126_wp,thr) - - call mol%deallocate - - call terminate(afail) -end subroutine test_gfnff_gbsa - - -subroutine test_gfnff_mindless_basic - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_test_molstock, only : getMolecule - - use xtb_type_molecule - use xtb_type_param - use xtb_type_pcem - use xtb_type_data, only : scc_results - use xtb_type_environment, only : TEnvironment, init - use xtb_type_restart, only : TRestart - - use xtb_gfnff_calculator, only : TGFFCalculator - use xtb_main_setup, only : newGFFCalculator - - implicit none - - real(wp), parameter :: thr = 1.0e-8_wp - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TRestart) :: chk - type(TGFFCalculator) :: calc - type(scc_results) :: res - - integer :: iMol - logical :: exitRun - real(wp) :: energy, hl_gap, sigma(3, 3) - real(wp), allocatable :: gradient(:, :) - - character(len=*), parameter :: mindless(10) = [& - & "mindless01", "mindless02", "mindless03", "mindless04", "mindless05", & - & "mindless06", "mindless07", "mindless08", "mindless09", "mindless10"] - real(wp), parameter :: ref_energies(10) = & - &[-1.6235670601725_wp, -1.2974060907872_wp, -1.5825072926857_wp, & - & -1.6086171378897_wp, -1.5093596077875_wp, -1.6076220027918_wp, & - & -1.7328634195448_wp, -1.8875339867396_wp, -1.3924035489143_wp, & - & -1.9583702712389_wp] - real(wp), parameter :: ref_gnorms(10) = & - &[0.11714711890640_wp, 0.08933168067298_wp, 0.15687133018871_wp, & - & 0.09820451651462_wp, 0.08460010429134_wp, 0.08787739425161_wp, & - & 0.12463658172704_wp, 0.10062734775717_wp, 0.06347506656236_wp, & - & 0.09445561400996_wp] - - call init(env) - do iMol = 1, 10 - if (afail > 0) exit - - call getMolecule(mol, mindless(iMol)) - - if (allocated(gradient)) deallocate(gradient) - allocate(gradient(3, len(mol))) - - call delete_file('charges') - call newGFFCalculator(env, mol, calc, '.param_gfnff.xtb', .false.) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call assert_close(energy, ref_energies(iMol), thr) - call assert_close(norm2(gradient), ref_gnorms(iMol), thr) - - end do - - call terminate(afail) - -end subroutine test_gfnff_mindless_basic - - -subroutine test_gfnff_mindless_solvation - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_test_molstock, only : getMolecule - - use xtb_type_molecule - use xtb_type_param - use xtb_type_pcem - use xtb_type_data, only : scc_results - use xtb_type_environment, only : TEnvironment, init - use xtb_type_restart, only : TRestart - - use xtb_gfnff_calculator, only : TGFFCalculator - use xtb_main_setup, only : newGFFCalculator, addSolvationModel - use xtb_solv_input, only : TSolvInput - use xtb_solv_kernel, only : gbKernel - - implicit none - - real(wp), parameter :: thr = 1.0e-8_wp - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TRestart) :: chk - type(TGFFCalculator) :: calc - type(scc_results) :: res - - integer :: iMol - logical :: exitRun - real(wp) :: energy, hl_gap, sigma(3, 3) - real(wp), allocatable :: gradient(:, :) - - character(len=*), parameter :: mindless(10) = [& - & "mindless01", "mindless02", "mindless03", "mindless04", "mindless05", & - & "mindless06", "mindless07", "mindless08", "mindless09", "mindless10"] - character(len=*), parameter :: solvents(10) = [character(len=20) ::& - & "h2o", "chcl3", "thf", "acetonitrile", "toluene", & - & "ch2cl2", "ether", "methanol", "cs2", "dmso"] - real(wp), parameter :: ref_energies(10) = & - &[-1.6540916426629_wp, -1.3143056510098_wp, -1.6141899469716_wp, & - & -1.6204572392623_wp, -1.5288738676799_wp, -1.6293089943213_wp, & - & -1.7562513711414_wp, -1.9034123090085_wp, -1.4068010735061_wp, & - & -1.9722601751413_wp] - real(wp), parameter :: ref_gnorms(10) = & - &[0.11594122130461_wp, 0.08871796411903_wp, 0.15190830479600_wp, & - & 0.09873901233954_wp, 0.08427306878219_wp, 0.08670875610818_wp, & - & 0.11948602245812_wp, 0.10022284156198_wp, 0.06288313258789_wp, & - & 0.09564569352042_wp] - - call init(env) - do iMol = 1, 10 - if (afail > 0) exit - - call getMolecule(mol, mindless(iMol)) - - if (allocated(gradient)) deallocate(gradient) - allocate(gradient(3, len(mol))) - - call delete_file('charges') - call newGFFCalculator(env, mol, calc, '.param_gfnff.xtb', .false.) - call addSolvationModel(env, calc, TSolvInput(solvent=trim(solvents(iMol)), & - & alpb=mod(iMol, 2)==0, kernel=gbKernel%still)) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call assert_close(energy, ref_energies(iMol), thr) - call assert_close(norm2(gradient), ref_gnorms(iMol), thr) - - end do - - call terminate(afail) - -end subroutine test_gfnff_mindless_solvation - - -subroutine test_gfnff_scaleup - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_test_molstock, only : getMolecule - - use xtb_type_molecule - use xtb_type_param - use xtb_type_pcem - use xtb_type_data, only : scc_results - use xtb_type_environment, only : TEnvironment, init - use xtb_type_restart, only : TRestart - - use xtb_gfnff_calculator, only : TGFFCalculator - use xtb_main_setup, only : newGFFCalculator, addSolvationModel - use xtb_solv_input, only : TSolvInput - use xtb_solv_kernel, only : gbKernel - - implicit none - - real(wp), parameter :: thr = 1.0e-8_wp - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TRestart) :: chk - type(TGFFCalculator) :: calc - type(scc_results) :: res - - integer :: iMol - logical :: exitRun - real(wp) :: energy, hl_gap, sigma(3, 3) - real(wp), allocatable :: gradient(:, :) - - character(len=*), parameter :: molecules(5) = [character(len=20) ::& - & "caffeine", "rivaroxaban", "grubbs", "remdesivir", "taxol"] - character(len=*), parameter :: solvents(5) = [character(len=20) ::& - & "h2o", "acetonitrile", "toluene", "ether", "dmso"] - real(wp), parameter :: ref_energies(5) = & - &[-4.6919926039901_wp, -8.8777443374228_wp, -13.337202405627_wp, & - & -13.812533050807_wp, -20.571609956531_wp] - real(wp), parameter :: ref_gnorms(5) = & - &[0.05947676640487_wp, 0.09579843444240_wp, 0.16441091067186_wp, & - & 0.12794843205402_wp, 0.19531423406795_wp] - - call init(env) - do iMol = 1, 5 - if (afail > 0) exit - - call getMolecule(mol, trim(molecules(iMol))) - - if (allocated(gradient)) deallocate(gradient) - allocate(gradient(3, len(mol))) - - call delete_file('charges') - call newGFFCalculator(env, mol, calc, '.param_gfnff.xtb', .false.) - call addSolvationModel(env, calc, TSolvInput(solvent=trim(solvents(iMol)), & - & alpb=mod(iMol, 2)==0, kernel=gbKernel%still)) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call assert_close(energy, ref_energies(iMol), thr) - call assert_close(norm2(gradient), ref_gnorms(iMol), thr) - - end do - - call terminate(afail) - - -end subroutine test_gfnff_scaleup - - -subroutine test_gfnff_pdb - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_test_molstock, only : getMolecule - - use xtb_type_molecule - use xtb_type_param - use xtb_type_pcem - use xtb_type_data, only : scc_results - use xtb_type_environment, only : TEnvironment, init - use xtb_type_restart, only : TRestart - - use xtb_gfnff_calculator, only : TGFFCalculator - use xtb_main_setup, only : newGFFCalculator, addSolvationModel - use xtb_solv_input, only : TSolvInput - use xtb_solv_kernel, only : gbKernel - - implicit none - - real(wp), parameter :: thr = 1.0e-8_wp - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TRestart) :: chk - type(TGFFCalculator) :: calc - type(scc_results) :: res - - integer :: iMol - logical :: exitRun - real(wp) :: energy, hl_gap, sigma(3, 3) - real(wp), allocatable :: gradient(:, :) - real(wp), parameter :: ref_energies(3) = & - &[-12.384444510462_wp, -12.467791388867_wp, -12.467334223942_wp] - real(wp), parameter :: ref_gnorms(3) = & - &[0.15858916978951_wp, 0.15170112960820_wp, 0.15172293684027_wp] - - call init(env) - do iMol = 1, 3 - if (afail > 0) exit - - call getMolecule(mol, 'pdb-4qxx') - - if (allocated(gradient)) deallocate(gradient) - allocate(gradient(3, len(mol))) - - call delete_file('charges') - call newGFFCalculator(env, mol, calc, '.param_gfnff.xtb', .false.) - if (iMol > 1) then - call addSolvationModel(env, calc, TSolvInput(solvent='h2o', & - & alpb=iMol==3, kernel=gbKernel%still)) - end if - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call assert_close(energy, ref_energies(iMol), thr) - call assert_close(norm2(gradient), ref_gnorms(iMol), thr) - - end do - - call terminate(afail) - -end subroutine test_gfnff_pdb - - -subroutine test_gfnff_sdf - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_test_molstock, only : getMolecule - - use xtb_type_molecule - use xtb_type_param - use xtb_type_pcem - use xtb_type_data, only : scc_results - use xtb_type_environment, only : TEnvironment, init - use xtb_type_restart, only : TRestart - - use xtb_gfnff_calculator, only : TGFFCalculator - use xtb_main_setup, only : newGFFCalculator, addSolvationModel - use xtb_solv_input, only : TSolvInput - use xtb_solv_kernel, only : gbKernel - - use xtb_setparam, only : ichrg - - implicit none - - real(wp), parameter :: thr = 1.0e-8_wp - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TRestart) :: chk - type(TGFFCalculator) :: calc - type(scc_results) :: res - - integer :: iMol - logical :: exitRun - real(wp) :: energy, hl_gap, sigma(3, 3) - real(wp), allocatable :: gradient(:, :) - real(wp), parameter :: ref_energies(3) = & - &[-0.98330642628373_wp, -1.0826001974262_wp, -1.0826319137928_wp] - real(wp), parameter :: ref_gnorms(3) = & - &[0.11515550863614e-2_wp, 0.59760221346330e-2_wp, 0.59645861418074e-2_wp] - - call init(env) - do iMol = 1, 3 - if (afail > 0) exit - - call getMolecule(mol, 'bug332') - ichrg = nint(mol%chrg) - - if (allocated(gradient)) deallocate(gradient) - allocate(gradient(3, len(mol))) - - call delete_file('charges') - call newGFFCalculator(env, mol, calc, '.param_gfnff.xtb', .false.) - if (iMol > 1) then - call addSolvationModel(env, calc, TSolvInput(solvent='h2o', & - & alpb=iMol==3, kernel=gbKernel%p16)) - end if - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - call env%check(exitRun) - call assert(.not.exitRun) - if (exitRun) exit - - call assert_close(energy, ref_energies(iMol), thr) - call assert_close(norm2(gradient), ref_gnorms(iMol), thr) - - end do - - call terminate(afail) - -end subroutine test_gfnff_sdf diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/hessian.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/hessian.f90 deleted file mode 100644 index 0393ef0..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/hessian.f90 +++ /dev/null @@ -1,247 +0,0 @@ -! This file is part of xtb. -! -! Copyright (C) 2021 Sebastian Ehlert -! -! xtb is free software: you can redistribute it and/or modify it under -! the terms of the GNU Lesser General Public License as published by -! the Free Software Foundation, either version 3 of the License, or -! (at your option) any later version. -! -! xtb is distributed in the hope that it will be useful, -! but WITHOUT ANY WARRANTY; without even the implied warranty of -! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -! GNU Lesser General Public License for more details. -! -! You should have received a copy of the GNU Lesser General Public License -! along with xtb. If not, see . - -module test_hessian - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - use xtb_type_options - use xtb_type_molecule - use xtb_type_restart - use xtb_type_param - use xtb_type_data - use xtb_type_environment - - use xtb_xtb_calculator, only : TxTBCalculator - use xtb_main_setup, only : newXTBCalculator, newWavefunction - use xtb_freq_numdiff, only : numdiff2 - implicit none - private - - public :: run_hessian_test - - -contains - -subroutine run_hessian_test(arg) - character(len=*), intent(in) :: arg - - select case(arg) - case("gfn1") - call test_gfn1_hessian - case("gfn2") - call test_gfn2_hessian - end select - -end subroutine run_hessian_test - -subroutine test_gfn1_hessian - integer, parameter :: nat = 3 - real(wp),parameter :: thr = 1.0e-7_wp - character(len=*), parameter :: sym(nat) = ["O", "H", "H"] - real(wp), parameter :: xyz(3, nat) = reshape([& - & 0.00000000000000_wp, 0.00000000034546_wp, 0.18900383618455_wp, & - & 0.00000000000000_wp, 1.45674735348811_wp, -0.88650486059828_wp, & - &-0.00000000000000_wp, -1.45674735383357_wp, -0.88650486086986_wp],& - & shape(xyz)) - real(wp), parameter :: dipgrad_ref(3, 3*nat) = reshape([ & - & -1.013452580143E+00_wp, 0.000000000000E+00_wp, 0.000000000000E+00_wp, & - & -2.398345095286E-15_wp, -5.801057146788E-01_wp, 4.440892098501E-10_wp, & - & 1.886892359658E-11_wp, 1.204196255680E-09_wp, -7.199230668276E-01_wp, & - & 5.067262901419E-01_wp, 0.000000000000E+00_wp, 0.000000000000E+00_wp, & - & -5.168463665021E-11_wp, 2.908278878443E-01_wp, 7.276368485520E-02_wp, & - & 0.000000000000E+00_wp, 1.594757638403E-01_wp, 3.599430671297E-01_wp, & - & 5.067262899828E-01_wp, 0.000000000000E+00_wp, 0.000000000000E+00_wp, & - & 1.887034647398E-11_wp, 2.908278878482E-01_wp, -7.276368718667E-02_wp, & - & 3.527704322735E-11_wp, -1.594757620026E-01_wp, 3.599430659085E-01_wp],& - & shape(dipgrad_ref)) - real(wp), parameter :: hessian_ref(3*nat, 3*nat) = reshape([ & - & 9.642724315145E-05_wp, 0.000000000000E+00_wp, 0.000000000000E+00_wp, & - & -4.821349241637E-05_wp, 0.000000000000E+00_wp, 0.000000000000E+00_wp, & - & -4.821375073506E-05_wp, 0.000000000000E+00_wp, 0.000000000000E+00_wp, & - & -1.193695511930E-16_wp, 6.543286738602E-01_wp, -1.383245460448E-09_wp, & - & 2.351384649776E-16_wp, -3.271643375731E-01_wp, 2.415080663264E-01_wp, & - & -1.157689137746E-16_wp, -3.271643362758E-01_wp, -2.415080649501E-01_wp, & - & -7.979405595065E-11_wp, -8.671336189204E-10_wp, 3.969567976825E-01_wp, & - & 9.617770183336E-11_wp, 1.933148104688E-01_wp, -1.984783990326E-01_wp, & - & -1.638364588271E-11_wp, -1.933148095978E-01_wp, -1.984783986206E-01_wp, & - & -1.362023380178E-03_wp, 0.000000000000E+00_wp, 0.000000000000E+00_wp, & - & 4.418957886947E-05_wp, 0.000000000000E+00_wp, 0.000000000000E+00_wp, & - & 1.317833801308E-03_wp, 0.000000000000E+00_wp, 0.000000000000E+00_wp, & - & -4.323271238214E-11_wp, -3.270692709850E-01_wp, 1.934196079808E-01_wp, & - & 4.723871392038E-11_wp, 3.486669886682E-01_wp, -2.174287435611E-01_wp, & - & -4.006001538234E-12_wp, -2.159771769511E-02_wp, 2.400913555821E-02_wp, & - & 0.000000000000E+00_wp, 2.414357451224E-01_wp, -1.984817451162E-01_wp, & - & 0.000000000000E+00_wp, -2.173769120375E-01_wp, 1.883863080853E-01_wp, & - & 0.000000000000E+00_wp, -2.405883308764E-02_wp, 1.009543702395E-02_wp, & - & -1.362023712098E-03_wp, 0.000000000000E+00_wp, 0.000000000000E+00_wp, & - & 1.317833873830E-03_wp, 0.000000000000E+00_wp, 0.000000000000E+00_wp, & - & 4.418983826786E-05_wp, 0.000000000000E+00_wp, 0.000000000000E+00_wp, & - & -7.979413971062E-11_wp, -3.270692701994E-01_wp, -1.934196070410E-01_wp, & - & 9.617754838868E-11_wp, -2.159771765280E-02_wp, -2.400913556735E-02_wp, & - & -1.638340867806E-11_wp, 3.486669878673E-01_wp, 2.174287426208E-01_wp, & - & -1.828072800336E-11_wp, -2.414357440668E-01_wp, -1.984817441066E-01_wp, & - & 2.446948471031E-11_wp, 2.405883338662E-02_wp, 1.009543671832E-02_wp, & - & -6.188756706950E-12_wp, 2.173769106779E-01_wp, 1.883863073862E-01_wp],& - & shape(hessian_ref)) - real(wp), parameter :: step = 1.0e-6_wp - - type(TMolecule) :: mol - type(TRestart) :: chk - type(TEnvironment) :: env - type(scc_results) :: res - type(TxTBCalculator) :: calc - - integer :: i,j - real(wp) :: energy, sigma(3, 3) - real(wp) :: hl_gap - real(wp),allocatable :: gradient(:,:), dipgrad(:,:), hessian(:,:) - - call init(env) - call init(mol, sym, xyz) - - allocate(gradient(3,mol%n), dipgrad(3,3*mol%n), hessian(3*mol%n,3*mol%n)) - energy = 0.0_wp - gradient = 0.0_wp - - call newXTBCalculator(env, mol, calc, method=1) - call newWavefunction(env, mol, calc, chk) - - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - dipgrad = 0.0_wp - hessian = 0.0_wp - ! omp parallel default(shared) - call numdiff2(env, mol, chk, calc, step, hessian, dipgrad, .false.) - ! omp end parallel - - do i = 1, size(dipgrad_ref, 2) - do j = 1, size(dipgrad_ref, 1) - call assert_close(dipgrad(j, i), dipgrad_ref(j, i), thr) - end do - end do - - do i = 1, size(hessian_ref, 2) - do j = 1, size(hessian_ref, 1) - call assert_close(hessian(j, i), hessian_ref(j, i), thr) - end do - end do - - call terminate(afail) - -end subroutine test_gfn1_hessian - -subroutine test_gfn2_hessian - integer, parameter :: nat = 3 - real(wp),parameter :: thr = 1.0e-7_wp - character(len=*), parameter :: sym(nat) = ["O", "H", "H"] - real(wp), parameter :: xyz(3, nat) = reshape([& - & 0.00000000000000_wp, -0.00000000077760_wp, 0.18829790750029_wp, & - & 0.00000000000000_wp, 1.45987612440076_wp, -0.88615189669760_wp, & - &-0.00000000000000_wp, -1.45987612362316_wp, -0.88615189608629_wp],& - & shape(xyz)) - real(wp), parameter :: dipgrad_ref(3, 3*nat) = reshape([ & - & -8.113137336986E-01_wp, 5.356654180818E-10_wp, 0.000000000000E+00_wp, & - & -4.581749290942E-11_wp, -4.121161465351E-01_wp, -4.996003610813E-10_wp, & - & 5.570500822590E-16_wp, -7.377395210573E-10_wp, -4.838787099892E-01_wp, & - & 4.056480094735E-01_wp, -2.200999955020E-09_wp, 1.665334536938E-09_wp, & - & -3.988074658262E-11_wp, 2.055752062158E-01_wp, 9.503822412382E-02_wp, & - & -3.969738621316E-11_wp, 1.480698268022E-01_wp, 2.434252440731E-01_wp, & - & 4.056480099166E-01_wp, 0.000000000000E+00_wp, 0.000000000000E+00_wp, & - & -6.052638931112E-11_wp, 2.055752051281E-01_wp, -9.503822262502E-02_wp, & - & 1.674180515478E-11_wp, -1.480698285344E-01_wp, 2.434252415195E-01_wp],& - & shape(dipgrad_ref)) - real(wp), parameter :: hessian_ref(3*nat, 3*nat) = reshape([ & - & -1.939578553890E-05_wp, 6.507635536734E-12_wp, 2.039452049081E-10_wp, & - & 9.697594542869E-06_wp, 5.901447950110E-11_wp, -1.346714623499E-10_wp, & - & 9.698190996037E-06_wp, -6.773553072603E-11_wp, -7.145569943037E-11_wp, & - & -1.648255831783E-11_wp, 6.121988089582E-01_wp, 2.181719702902E-09_wp, & - & 1.784659444500E-11_wp, -3.060994033735E-01_wp, 2.258521490017E-01_wp, & - & -1.364036127169E-12_wp, -3.060994055863E-01_wp, -2.258521511869E-01_wp, & - & 1.330615415687E-14_wp, 2.485255512685E-09_wp, 3.998109489554E-01_wp, & - & -1.478661148333E-14_wp, 1.841542843085E-01_wp, -1.999054737643E-01_wp, & - & 1.480457326447E-15_wp, -1.841542867939E-01_wp, -1.999054751878E-01_wp, & - & -1.071178290455E-02_wp, 6.630362607819E-11_wp, -1.553932763715E-10_wp, & - & 5.182610736054E-05_wp, -3.686287386451E-11_wp, 1.200855549981E-10_wp, & - & 1.065995679719E-02_wp, -2.949707535518E-11_wp, 3.970551643549E-11_wp, & - & -2.623112661213E-11_wp, -3.057148399989E-01_wp, 1.833996998222E-01_wp, & - & 2.414732886753E-11_wp, 3.392228251096E-01_wp, -2.044438914287E-01_wp, & - & 2.083797744602E-12_wp, -3.350798510988E-02_wp, 2.104419160463E-02_wp, & - & -2.832253701727E-11_wp, 2.256129456682E-01_wp, -1.999899521472E-01_wp, & - & 2.493748844816E-11_wp, -2.048926309476E-01_wp, 1.834977735563E-01_wp, & - & 3.385048569112E-12_wp, -2.072031472126E-02_wp, 1.649217859268E-02_wp, & - & -1.071178231982E-02_wp, 0.000000000000E+00_wp, 0.000000000000E+00_wp, & - & 1.065995680557E-02_wp, 0.000000000000E+00_wp, 0.000000000000E+00_wp, & - & 5.182551425220E-05_wp, 0.000000000000E+00_wp, 0.000000000000E+00_wp, & - & -4.798341604929E-11_wp, -3.057148423748E-01_wp, -1.833997022848E-01_wp, & - & 5.114468347305E-11_wp, -3.350798504577E-02_wp, -2.104419155262E-02_wp, & - & -3.161267423758E-12_wp, 3.392228274191E-01_wp, 2.044438938336E-01_wp, & - & 2.174439509959E-11_wp, -2.256129480723E-01_wp, -1.999899531846E-01_wp, & - & -1.789465301866E-11_wp, 2.072031483689E-02_wp, 1.649217845321E-02_wp, & - & -3.849742080923E-12_wp, 2.048926332339E-01_wp, 1.834977747311E-01_wp],& - & shape(hessian_ref)) - - real(wp), parameter :: step = 1.0e-6_wp - - type(TMolecule) :: mol - type(TRestart) :: chk - type(TEnvironment) :: env - type(scc_results) :: res - type(TxTBCalculator) :: calc - - integer :: i,j - real(wp) :: energy, sigma(3, 3) - real(wp) :: hl_gap - real(wp),allocatable :: gradient(:,:), dipgrad(:,:), hessian(:,:) - - call init(env) - call init(mol, sym, xyz) - - allocate(gradient(3,mol%n), dipgrad(3,3*mol%n), hessian(3*mol%n,3*mol%n)) - energy = 0.0_wp - gradient = 0.0_wp - - call newXTBCalculator(env, mol, calc, method=2) - call newWavefunction(env, mol, calc, chk) - - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - - dipgrad = 0.0_wp - hessian = 0.0_wp - ! omp parallel default(shared) - call numdiff2(env, mol, chk, calc, step, hessian, dipgrad, .false.) - ! omp end parallel - - do i = 1, size(dipgrad_ref, 2) - do j = 1, size(dipgrad_ref, 1) - call assert_close(dipgrad(j, i), dipgrad_ref(j, i), thr) - end do - end do - - do i = 1, size(hessian_ref, 2) - do j = 1, size(hessian_ref, 1) - call assert_close(hessian(j, i), hessian_ref(j, i), thr) - end do - end do - - call terminate(afail) - -end subroutine test_gfn2_hessian - -end module test_hessian diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/latticepoint.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/latticepoint.f90 deleted file mode 100644 index 8c0b876..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/latticepoint.f90 +++ /dev/null @@ -1,90 +0,0 @@ -subroutine test_latticepoint_pbc3d - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_mctc_boundaryconditions, only : boundaryCondition - use xtb_mctc_convert, only : aatoau - use xtb_type_environment, only : TEnvironment, init - use xtb_type_latticepoint, only : TLatticePoint, init - implicit none - - real(wp), parameter :: lattice_SiO2(3,3) = reshape(& - &[ 8.7413053236641_wp, 0.0000000000000_wp, 0.0000000000000_wp, & - & 0.0000000000000_wp, 8.7413053236641_wp, 0.0000000000000_wp, & - & 0.0000000000000_wp, 0.0000000000000_wp, 8.7413053236641_wp], & - & shape(lattice_SiO2)) - - real(wp), parameter :: lattice_CaF2(3,3) = reshape(& - &[ 5.9598811567890_wp, 2.1071361905157_wp, 3.6496669404404_wp, & - & 0.0000000000000_wp, 6.3214085715472_wp, 3.6496669404404_wp, & - & 0.0000000000000_wp, 0.0000000000000_wp, 7.2993338808807_wp], & - & shape(lattice_CaF2)) - - real(wp), parameter :: lattice_ammonia(3,3) = reshape(& - &[ 6.4411018522600_wp, 0.0492571261505_wp, 0.2192046129910_wp, & - & 0.0462076831749_wp, 6.6435057067500_wp, 0.1670513770770_wp, & - & 0.2262248220170_wp, -0.9573234940220_wp, 6.7608039126200_wp], & - & shape(lattice_ammonia)) * aatoau - - type(TEnvironment) :: env - type(TLatticePoint) :: latp - logical :: fail - real(wp), allocatable :: latticePoint(:, :) - - call init(env) - - call init(latp, env, lattice_SiO2, boundaryCondition%pbc3d, 40.0_wp) - call env%check(fail) - call assert(.not.fail) - call assert(allocated(latp%trans)) - call assert(allocated(latp%dist2)) - call assert_eq(latp%nTrans, 389) - - call latp%getLatticePoints(latticePoint) - call assert_eq(size(latticePoint, dim=2), 389) - - !> Simply switch lattice without reinitalization - call latp%update(env, lattice_CaF2) - call env%check(fail) - call assert(.not.fail) - call assert(allocated(latp%trans)) - call assert(allocated(latp%dist2)) - call assert_eq(latp%nTrans, 959) - - call latp%getLatticePoints(latticePoint, 30.0_wp) - call assert_eq(size(latticePoint, dim=2), 381) - - call latp%getLatticePoints(latticePoint, 50.0_wp) - call assert_eq(size(latticePoint, dim=2), 959) - - !> Reinitialize with new lattice and new cutoff - call init(latp, env, lattice_ammonia, boundaryCondition%pbc3d, 60.0_wp) - call env%check(fail) - call assert(.not.fail) - call assert(allocated(latp%trans)) - call assert(allocated(latp%dist2)) - call assert_eq(latp%nTrans, 451) - - call latp%getLatticePoints(latticePoint) - call assert_eq(size(latticePoint, dim=2), 451) - - call latp%getLatticePoints(latticePoint, 40.0_wp) - call assert_eq(size(latticePoint, dim=2), 143) - - !> Reinitialize generator to exclude inversion symmetry - call init(latp, env, lattice_ammonia, boundaryCondition%pbc3d, 50.0_wp, & - & excludeInversion=.true.) - call env%check(fail) - call assert(.not.fail) - call assert(allocated(latp%trans)) - call assert(allocated(latp%dist2)) - call assert_eq(latp%nTrans, 130) - - call latp%getLatticePoints(latticePoint, 40.0_wp) - call assert_eq(size(latticePoint, dim=2), 72) ! 143 / 2 + 1 - - call latp%getLatticePoints(latticePoint, 33.0_wp) - call assert_eq(size(latticePoint, dim=2), 41) - - call terminate(afail) - -end subroutine test_latticepoint_pbc3d diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/meson.build b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/meson.build deleted file mode 100644 index ac79f0b..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/meson.build +++ /dev/null @@ -1,198 +0,0 @@ -# This file is part of xtb. -# -# Copyright (C) 2019-2021 Sebastian Ehlert -# -# xtb is free software: you can redistribute it and/or modify it under -# the terms of the GNU Lesser General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# xtb is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU Lesser General Public License for more details. -# -# You should have received a copy of the GNU Lesser General Public License -# along with xtb. If not, see . - -xtb_test = files( - 'assertion.f90', - 'molstock.f90', - 'coordinationnumber.f90', - 'coulomb.f90', - 'eeq.f90', - 'eeq_model.f90', - 'dftd3.f90', - 'dftd4.f90', - 'geometry_reader.f90', - 'gfn0.f90', - 'gfn1.f90', - 'gfn2.f90', - 'gfnff.f90', - 'hessian.f90', - 'latticepoint.f90', - 'pbc_tools.f90', - 'peeq.f90', - 'repulsion.f90', - 'symmetry.f90', - 'tests_peeq.f90', - 'thermo.f90', - 'tbdef_atomlist.f90', - 'tbdef_molecule.f90', - 'tbdef_wsc.f90', -) - -xtb_test = executable( - 'xtb_test', - sources: xtb_test, - dependencies: xtb_dep_static, - link_language: 'fortran', -) - -# some very basic checks to see if the executable reacts at all -test('Argparser print version', xtb_exe, args: '--version', env: xtbenv) -test('Argparser print help', xtb_exe, args: '--help', env: xtbenv) -test('Argparser print license', xtb_exe, args: '--license', env: xtbenv) -test('Argparser no arguments', xtb_exe, should_fail: true, env: xtbenv) -test('Info', xtb_exe, env: xtbenv, args: [ - 'info', - files('../assets/inputs/coord/caffeine.coord'), - files('../assets/inputs/coord/quartz.3d.coord'), - files('../assets/inputs/vasp/ammonia.vasp'), - files('../assets/inputs/xyz/taxol.xyz'), -]) - -test_timeout = get_option('test_timeout') - -test('Singlepoint', xtb_exe, args: ['--coffee', '--strict', '--norestart', '--namespace', 'test1'], env: xtbenv, timeout: test_timeout) -if get_option('la_backend') != 'netlib' - test('Geometry opt.', xtb_exe, args: ['--coffee', '--opt', '--strict', '--norestart', '--namespace', 'test2'], env: xtbenv, timeout: test_timeout) -endif -test('IP/EA', xtb_exe, args: ['--coffee', '--gfn', '2', '--vipea', '--strict', '--norestart', '--namespace', 'test3'], env: xtbenv, timeout: test_timeout) -test('GFN0-xTB', xtb_exe, args: ['--coffee', '--gfn', '0', '--strict', '--norestart', '--namespace', 'test4'], env: xtbenv, timeout: test_timeout) -test('GFN1-xTB', xtb_exe, args: ['--coffee', '--gfn', '1', '--strict', '--norestart', '--namespace', 'test5'], env: xtbenv, timeout: test_timeout) -test('GFN2-xTB/GBSA', xtb_exe, args: ['--coffee', '--gfn', '2', '--strict', '--gbsa', 'h2o', '--norestart', '--namespace', 'test6'], env: xtbenv, timeout: test_timeout) -test('GFN-FF', xtb_exe, args: ['--coffee', '--gfnff', '--strict', '--norestart', '--namespace', 'test7'], env: xtbenv, timeout: test_timeout) - -# more specific tests are implemented by the tester binary -test('Molecule axis', xtb_test, args: ['xtb_type_molecule', 'axis'], env: xtbenv, timeout: test_timeout) -test('Molecule MIC', xtb_test, args: ['xtb_type_molecule', 'mic'], env: xtbenv, timeout: test_timeout) -test('Lattice points PBC-3D', xtb_test, args: ['latticepoint', 'pbc3d'], env: xtbenv, timeout: test_timeout) - -if fc.get_id() == 'intel' - test('Wigner-Seitz Cell (0D)', xtb_test, args: ['xtb_type_wsc', '0d'], env: xtbenv, timeout: test_timeout) -endif -test('Wigner-Seitz Cell (3D)', xtb_test, args: ['xtb_type_wsc', '3d'], env: xtbenv, timeout: test_timeout) - -if fc.get_id() == 'intel' - test('IO atom list', xtb_test, args: ['xtb_type_atomlist', 'list'], env: xtbenv, timeout: test_timeout) -endif - -test('coord 3D', xtb_test, args: ['geometry_reader', 'coord_3d_a'], env: xtbenv, timeout: test_timeout) -test('coord 3D', xtb_test, args: ['geometry_reader', 'coord_3d_b'], env: xtbenv, timeout: test_timeout) -test('coord 2D', xtb_test, args: ['geometry_reader', 'coord_2d'], env: xtbenv, timeout: test_timeout) -test('coord 1D', xtb_test, args: ['geometry_reader', 'coord_1d'], env: xtbenv, timeout: test_timeout) -test('coord 0D', xtb_test, args: ['geometry_reader', 'coord_0d'], env: xtbenv, timeout: test_timeout) -test('Xmol 0D', xtb_test, args: ['geometry_reader', 'xmol_0d'], env: xtbenv, timeout: test_timeout) -test('POSCAR', xtb_test, args: ['geometry_reader', 'poscar_3d'], env: xtbenv, timeout: test_timeout) -test('molfile', xtb_test, args: ['geometry_reader', 'molfile'], env: xtbenv, timeout: test_timeout) -test('molfile flat', xtb_test, args: ['geometry_reader', 'molfile_flat'], env: xtbenv, timeout: test_timeout) -test('SDF', xtb_test, args: ['geometry_reader', 'sdfile'], env: xtbenv, timeout: test_timeout) -test('SDF flat', xtb_test, args: ['geometry_reader', 'sdfile_flat'], env: xtbenv, timeout: test_timeout) -test('SDF no H', xtb_test, should_fail: true, args: ['geometry_reader', 'sdfile_noh'], env: xtbenv, timeout: test_timeout) -test('PDB', xtb_test, args: ['geometry_reader', 'pdb'], env: xtbenv, timeout: test_timeout) -test('PDB no H', xtb_test, should_fail: true, args: ['geometry_reader', 'pdb_noh'], env: xtbenv, timeout: test_timeout) -test('genFormat', xtb_test, args: ['geometry_reader', 'gen'], env: xtbenv, timeout: test_timeout) - -test('PBC tools convert',xtb_test, args: ['pbc_tools', 'convert'], env: xtbenv, timeout: test_timeout) -test('PBC tools cutoff', xtb_test, args: ['pbc_tools', 'cutoff'], env: xtbenv, timeout: test_timeout) - -test('Symmetry Water', xtb_test, args: ['symmetry', 'water'], env: xtbenv, timeout: test_timeout) -test('Symmetry Li8', xtb_test, args: ['symmetry', 'li8'], env: xtbenv, timeout: test_timeout) -test('Symmetry PCl3', xtb_test, args: ['symmetry', 'pcl3'], env: xtbenv, timeout: test_timeout) -test('Symmetry large', xtb_test, args: ['symmetry', 'c20'], env: xtbenv, timeout: test_timeout) - -test('Thermo axis', xtb_test, args: ['thermo', 'axis'], env: xtbenv, timeout: test_timeout) -test('Thermo calculation', xtb_test, args: ['thermo', 'calc'], env: xtbenv, timeout: test_timeout) -test('Thermo print', xtb_test, args: ['thermo', 'print'], env: xtbenv, timeout: test_timeout) - -test('Repulsion 0D', xtb_test, args: ['repulsion', 'cluster'], env: xtbenv, timeout: test_timeout) -test('Repulsion 3D', xtb_test, args: ['repulsion', 'pbc3d'], env: xtbenv, timeout: test_timeout) - -test('Coulomb point (0D)', xtb_test, args: ['coulomb', 'point_0d'], env: xtbenv, timeout: test_timeout) -test('Coulomb point (3D)', xtb_test, args: ['coulomb', 'point_3d'], env: xtbenv, timeout: test_timeout) -test('Coulomb GFN1 (0D)', xtb_test, args: ['coulomb', 'gfn1_0d'], env: xtbenv, timeout: test_timeout) -test('Coulomb GFN1 (3D)', xtb_test, args: ['coulomb', 'gfn1_3d'], env: xtbenv, timeout: test_timeout) -test('Coulomb GFN2 (0D)', xtb_test, args: ['coulomb', 'gfn2_0d'], env: xtbenv, timeout: test_timeout) -test('Coulomb GFN2 (3D)', xtb_test, args: ['coulomb', 'gfn2_3d'], env: xtbenv, timeout: test_timeout) -test('Coulomb Gauss. (0D)', xtb_test, args: ['coulomb', 'gaussian_0d'], env: xtbenv, timeout: test_timeout) -test('Coulomb Gauss. (3D)', xtb_test, args: ['coulomb', 'gaussian_3d'], env: xtbenv, timeout: test_timeout) - -test('EEQ model water', xtb_test,args: ['eeq_model', 'water'], env: xtbenv, timeout: test_timeout) -test('EEQ model 3D Ewald', xtb_test,args: ['eeq_model', 'ewald'], env: xtbenv, timeout: test_timeout) -test('EEQ model GBSA', xtb_test,args: ['eeq_model', 'gbsa'], env: xtbenv, timeout: test_timeout) -test('EEQ model GBSA (salt)', xtb_test,args: ['eeq_model', 'salt'], env: xtbenv, timeout: test_timeout) -test('EEQ model GBSA (H-bond)', xtb_test,args: ['eeq_model', 'hbond'], env: xtbenv, timeout: test_timeout) - -test('CN latticepoints', xtb_test, args: ['ncoord', 'pbc3dlatp'], env: xtbenv, timeout: test_timeout) -test('CN neighbourlist', xtb_test, args: ['ncoord', 'pbc3dneighs'], env: xtbenv, timeout: test_timeout) -test('DFT-D3 latticepoints', xtb_test, args: ['dftd3', 'pbc3dlatp'], env: xtbenv, timeout: test_timeout) -test('DFT-D3 neighbourlist', xtb_test, args: ['dftd3', 'pbc3dneighs'], env: xtbenv, timeout: test_timeout) -test('DFT-D3 threebody (LP)', xtb_test, args: ['dftd3', 'pbc3datmlatp'], env: xtbenv, timeout: test_timeout) -test('DFT-D3 threebody (NL)', xtb_test, args: ['dftd3', 'pbc3datmneighs'], env: xtbenv, timeout: test_timeout) -test('DFT-D4 latticepoints', xtb_test, args: ['dftd4', 'pbc3dlatp'], env: xtbenv, timeout: test_timeout) -test('DFT-D4 neighbourlist', xtb_test, args: ['dftd4', 'pbc3dneighs'], env: xtbenv, timeout: test_timeout) -test('DFT-D4 threebody (LP)', xtb_test, args: ['dftd4', 'pbc3datmlatp'], env: xtbenv, timeout: test_timeout) -test('DFT-D4 threebody (NL)', xtb_test, args: ['dftd4', 'pbc3datmneighs'], env: xtbenv, timeout: test_timeout) - -test('GFN2-xTB Basic', xtb_test, args: ['gfn2', 'basic'], env: xtbenv, timeout: test_timeout) -test('GFN2-xTB Solvation', xtb_test, args: ['gfn2', 'solvation'], env: xtbenv, timeout: test_timeout) -test('GFN2-xTB SCC', xtb_test, args: ['gfn2', 'scc'], env: xtbenv, timeout: test_timeout) -test('GFN2-xTB API', xtb_test, args: ['gfn2', 'api'], env: xtbenv, timeout: test_timeout) -test('GFN2-xTB API (GBSA)', xtb_test, args: ['gfn2', 'gbsa'], env: xtbenv, timeout: test_timeout) -test('GFN2-xTB API (GBSA+salt)', xtb_test, args: ['gfn2', 'salt'], env: xtbenv, timeout: test_timeout) -test('GFN2-xTB d-Metal', xtb_test, args: ['gfn2', 'd-metal'], env: xtbenv, timeout: test_timeout) -test('GFN2-xTB Freq', xtb_test, args: ['hessian', 'gfn2'], env: xtbenv, timeout: test_timeout) -test('GFN2-xTB COSMO', xtb_test, args: ['gfn2', 'cosmo'], env: xtbenv, timeout: test_timeout) -#test('GFN2-xTB API (PCEM)', xtb_test, args: ['gfn2', 'pcem'], env: xtbenv, timeout: test_timeout) -if cc.get_id() == 'intel' - test( - 'GFN2-xTB C', - executable( - 'xtb_c_test', - sources: files('c_api_example.c'), - dependencies: xtb_dep_static - ), - env: xtbenv, timeout: test_timeout, - ) -endif - -test('GFN1-xTB Basic', xtb_test, args: ['gfn1', 'basic'], env: xtbenv, timeout: test_timeout) -test('GFN1-xTB Solvation', xtb_test, args: ['gfn1', 'solvation'], env: xtbenv, timeout: test_timeout) -test('GFN1-xTB SCC', xtb_test, args: ['gfn1', 'scc'], env: xtbenv, timeout: test_timeout) -test('GFN1-xTB API', xtb_test, args: ['gfn1', 'api'], env: xtbenv, timeout: test_timeout) -test('GFN1-xTB XB', xtb_test, args: ['gfn1', 'xb'], env: xtbenv, timeout: test_timeout) -test('GFN1-xTB PBC', xtb_test, args: ['gfn1', 'pbc3d'], env: xtbenv, timeout: test_timeout) -test('GFN1-xTB API (GBSA)', xtb_test, args: ['gfn1', 'gbsa'], env: xtbenv, timeout: test_timeout) -test('GFN1-xTB API (PCEM)', xtb_test, args: ['gfn1', 'pcem'], env: xtbenv, timeout: test_timeout) -test('GFN1-xTB IPEA', xtb_test, args: ['gfn1', 'ipea'], env: xtbenv, timeout: test_timeout) -test('GFN1-xTB Freq', xtb_test, args: ['hessian', 'gfn1'], env: xtbenv, timeout: test_timeout) -test('GFN1-xTB COSMO', xtb_test, args: ['gfn1', 'cosmo'], env: xtbenv, timeout: test_timeout) - -test('GFN0-xTB Basic', xtb_test, args: ['gfn0', 'basic'], env: xtbenv, timeout: test_timeout) -test('GFN0-xTB Solvation', xtb_test, args: ['gfn0', 'solvation'], env: xtbenv, timeout: test_timeout) -test('GFN0-xTB SP', xtb_test, args: ['gfn0', 'sp'], env: xtbenv, timeout: test_timeout) -test('GFN0-xTB API', xtb_test, args: ['gfn0', 'api'], env: xtbenv, timeout: test_timeout) -test('GFN0-xTB SRB', xtb_test, args: ['gfn0', 'srb'], env: xtbenv, timeout: test_timeout) -test('GFN0-xTB SP (PBC)', xtb_test, args: ['peeq', 'sp'], env: xtbenv, timeout: test_timeout) -test('GFN0-xTB API (PBC)', xtb_test, args: ['peeq', 'api'], env: xtbenv, timeout: test_timeout) -test('GFN0-xTB SRB (PBC)', xtb_test, args: ['peeq', 'srb'], env: xtbenv, timeout: test_timeout) - -test('GFN-FF Basic', xtb_test, args: ['gfnff', 'basic'], env: xtbenv, timeout: test_timeout) -test('GFN-FF Solvation', xtb_test, args: ['gfnff', 'solvation'], env: xtbenv, timeout: test_timeout) -test('GFN-FF SP', xtb_test, args: ['gfnff', 'sp'], env: xtbenv, timeout: test_timeout) -test('GFN-FF HB', xtb_test, args: ['gfnff', 'hb'], env: xtbenv, timeout: test_timeout) -test('GFN-FF GBSA', xtb_test, args: ['gfnff', 'gbsa'], env: xtbenv, timeout: test_timeout) -test('GFN-FF Scale-up', xtb_test, args: ['gfnff', 'scaleup'], env: xtbenv, timeout: test_timeout) -test('GFN-FF PDB', xtb_test, args: ['gfnff', 'pdb'], env: xtbenv, timeout: test_timeout) -test('GFN-FF SDF', xtb_test, args: ['gfnff', 'sdf'], env: xtbenv, timeout: test_timeout) diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/molstock.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/molstock.f90 deleted file mode 100644 index 5a3ae34..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/molstock.f90 +++ /dev/null @@ -1,1082 +0,0 @@ -! This file is part of xtb. -! -! Copyright (C) 2020 Sebastian Ehlert -! -! xtb is free software: you can redistribute it and/or modify it under -! the terms of the GNU Lesser General Public License as published by -! the Free Software Foundation, either version 3 of the License, or -! (at your option) any later version. -! -! xtb is distributed in the hope that it will be useful, -! but WITHOUT ANY WARRANTY; without even the implied warranty of -! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -! GNU Lesser General Public License for more details. -! -! You should have received a copy of the GNU Lesser General Public License -! along with xtb. If not, see . - -!> A set of molecules for testing -module xtb_test_molstock - use xtb_mctc_accuracy, only : wp - use xtb_type_molecule, only : TMolecule, init - implicit none - private - - public :: getMolecule - - -contains - - -subroutine getMolecule(mol, name) - type(TMolecule), intent(out) :: mol - character(len=*), intent(in) :: name - - select case(name) - case('mindless01'); call mindless01(mol) - case('mindless02'); call mindless02(mol) - case('mindless03'); call mindless03(mol) - case('mindless04'); call mindless04(mol) - case('mindless05'); call mindless05(mol) - case('mindless06'); call mindless06(mol) - case('mindless07'); call mindless07(mol) - case('mindless08'); call mindless08(mol) - case('mindless09'); call mindless09(mol) - case('mindless10'); call mindless10(mol) - case('caffeine'); call caffeine(mol) - case('rivaroxaban'); call rivaroxaban(mol) - case('grubbs'); call grubbs(mol) - case('remdesivir'); call remdesivir(mol) - case('taxol'); call taxol(mol) - case('pdb-4qxx'); call pdb_4qxx(mol) - case('bug332'); call bug332(mol) - case('manganese'); call manganese(mol) - case('vcpco4'); call vcpco4(mol) - case('feco5'); call feco5(mol) - end select - -end subroutine getMolecule - - -subroutine mindless01(mol) - type(TMolecule), intent(out) :: mol - integer, parameter :: nat = 16 - character(len=*), parameter :: sym(nat) = [character(len=4) ::& - & "Na", "H", "O", "H", "F", "H", "H", "O", "N", "H", "H", "Cl", "B", "B", "N", "Al"] - real(wp), parameter :: xyz(3, nat) = reshape([& - & -1.85528263484662_wp, 3.58670515364616_wp, -2.41763729306344_wp, & - & 4.40178023537845_wp, 0.02338844412653_wp, -4.95457749372945_wp, & - & -2.98706033463438_wp, 4.76252065456814_wp, 1.27043301573532_wp, & - & 0.79980886075526_wp, 1.41103455609189_wp, -5.04655321620119_wp, & - & -4.20647469409936_wp, 1.84275767548460_wp, 4.55038084858449_wp, & - & -3.54356121843970_wp, -3.18835665176557_wp, 1.46240021785588_wp, & - & 2.70032160109941_wp, 1.06818452504054_wp, -1.73234650374438_wp, & - & 3.73114088824361_wp, -2.07001543363453_wp, 2.23160937604731_wp, & - & -1.75306819230397_wp, 0.35951417150421_wp, 1.05323406177129_wp, & - & 5.41755788583825_wp, -1.57881830078929_wp, 1.75394002750038_wp, & - & -2.23462868255966_wp, -2.13856505054269_wp, 4.10922285746451_wp, & - & 1.01565866207568_wp, -3.21952154552768_wp, -3.36050963020778_wp, & - & 2.42119255723593_wp, 0.26626435093114_wp, -3.91862474360560_wp, & - & -3.02526098819107_wp, 2.53667889095925_wp, 2.31664984740423_wp, & - & -2.00438948664892_wp, -2.29235136977220_wp, 2.19782807357059_wp, & - & 1.12226554109716_wp, -1.36942007032045_wp, 0.48455055461782_wp],& - & shape(xyz)) - call init(mol, sym, xyz) -end subroutine mindless01 - - -subroutine mindless02(mol) - type(TMolecule), intent(out) :: mol - integer, parameter :: nat = 16 - character(len=*), parameter :: sym(nat) = [character(len=4) ::& - & "H", "S", "B", "O", "Mg", "H", "H", "H", "Si", "H", "B", "Li", "F", "H", "H", "S"] - real(wp), parameter :: xyz(3, nat) = reshape([& - & -1.79537625851198_wp, -3.77866422935275_wp, -1.07883558363403_wp, & - & -2.68278833302782_wp, 0.38892666265890_wp, 1.66214865238427_wp, & - & 0.11484649791305_wp, 1.48857933226955_wp, 3.65660396510375_wp, & - & -1.07998879593946_wp, -0.16259121615748_wp, -4.55703065871422_wp, & - & 0.60302832999383_wp, 4.08816149622342_wp, -0.02589373148029_wp, & - & -1.22534089315880_wp, -1.79981382478068_wp, -3.70773173318592_wp, & - & -1.33460982049866_wp, -4.24819082475503_wp, 2.72791902701083_wp, & - & -0.16278082578516_wp, 2.41267994179303_wp, 5.69030695190570_wp, & - & 2.87802444057103_wp, -0.33120525058830_wp, 1.88311373530297_wp, & - & 0.68489327931487_wp, 0.32790204044961_wp, -4.20547693710673_wp, & - & -1.20919773588330_wp, -2.87253762561437_wp, 0.94064204223101_wp, & - & -3.25572604597922_wp, 2.21241092990940_wp, -2.86715549314771_wp, & - & -1.83147468262373_wp, 5.20527293771933_wp, -2.26976270603341_wp, & - & 4.90885865772880_wp, -1.92576561961811_wp, 2.99069919443735_wp, & - & 1.26806242248758_wp, -2.60409341782411_wp, 0.55162805282247_wp, & - & 4.11956976339902_wp, 1.59892866766766_wp, -1.39117477789609_wp],& - & shape(xyz)) - integer, parameter :: uhf = 2 - call init(mol, sym, xyz, uhf=uhf) -end subroutine mindless02 - - -subroutine mindless03(mol) - type(TMolecule), intent(out) :: mol - integer, parameter :: nat = 16 - character(len=*), parameter :: sym(nat) = [character(len=4) ::& - & "C", "O", "H", "Li", "Mg", "Al", "C", "H", "H", "H", "F", "S", "C", "H", "Na", "H"] - real(wp), parameter :: xyz(3, nat) = reshape([& - & -0.02148551327524_wp, -0.67161751504297_wp, -4.75078512817560_wp, & - & 1.37792545875526_wp, -3.24818416423144_wp, 3.83896600631495_wp, & - & -2.23986953822894_wp, 1.64550402751694_wp, 3.42773272178522_wp, & - & -0.87622711432790_wp, -2.74068400827752_wp, 1.43723692979592_wp, & - & 1.29492470653815_wp, 1.86470311043681_wp, -1.04536500695239_wp, & - & -3.65768365013010_wp, 0.45437052179208_wp, -1.41566056087159_wp, & - & -0.23245910487384_wp, -1.83274112101585_wp, -2.43395808606122_wp, & - & 0.30373451850419_wp, -3.84228931776777_wp, -2.44882782867802_wp, & - & -3.36159503902161_wp, 4.20056392581975_wp, 1.63352684198071_wp, & - & 0.49372989648081_wp, -1.56245253044952_wp, -6.53610501083288_wp, & - & 4.38566058812996_wp, 1.86127331114460_wp, 0.56178822055152_wp, & - & -1.17545963764009_wp, 2.49456345795141_wp, -4.90195191215762_wp, & - & -1.86623614216854_wp, 2.76329843590746_wp, 1.71572598870213_wp, & - & 1.02361259176985_wp, -4.24377370348987_wp, 5.32418288889440_wp, & - & 4.71194535010347_wp, -1.03648125005561_wp, 3.35573062118779_wp, & - & -0.16051737061546_wp, 3.89394681976155_wp, 2.23776331451663_wp],& - & shape(xyz)) - call init(mol, sym, xyz) -end subroutine mindless03 - - -subroutine mindless04(mol) - type(TMolecule), intent(out) :: mol - integer, parameter :: nat = 16 - character(len=*), parameter :: sym(nat) = [character(len=4) ::& - & "H", "B", "H", "F", "B", "H", "H", "Si", "H", "H", "C", "Al", "Si", "O", "H", "B"] - real(wp), parameter :: xyz(3, nat) = reshape([& - & -1.34544890768411_wp, 2.85946545334720_wp, 3.11183388215396_wp, & - & -0.36293929605305_wp, 4.15983774640545_wp, 1.36413101934678_wp, & - & -3.36268280924844_wp, 4.92951597114402_wp, -3.59085684882314_wp, & - & 3.78143178536443_wp, -4.97181356229699_wp, 1.59003443639387_wp, & - & 3.44227417874042_wp, -3.46504338606415_wp, 3.62082644591507_wp, & - & 1.88917586252014_wp, 3.42088101960529_wp, 1.28872629783483_wp, & - & -0.32747529934233_wp, -4.29711514977711_wp, -3.55330460209973_wp, & - & -3.58768360829779_wp, -1.39509759062952_wp, -1.10396714572410_wp, & - & -0.39440896193088_wp, 6.31837673143592_wp, 1.99105318714945_wp, & - & 4.34376903295874_wp, -4.12502353873667_wp, 5.57829602371555_wp, & - & -1.39570266622309_wp, -2.60410756418652_wp, -4.03149806979915_wp, & - & 0.21788515354592_wp, 0.28610741675369_wp, 1.29731097788136_wp, & - & -2.00000183598828_wp, 3.04473467156937_wp, -2.00578147078785_wp, & - & 2.12833842504876_wp, -1.30141517432227_wp, 3.38069910888504_wp, & - & -2.48411958079522_wp, -2.81581487156584_wp, -5.76829803496286_wp, & - & -0.54241147261516_wp, -0.04348817268188_wp, -3.16920520707912_wp],& - & shape(xyz)) - call init(mol, sym, xyz) -end subroutine mindless04 - - -subroutine mindless05(mol) - type(TMolecule), intent(out) :: mol - integer, parameter :: nat = 16 - character(len=*), parameter :: sym(nat) = [character(len=4) ::& - & "B", "P", "H", "H", "B", "P", "H", "Cl", "N", "H", "P", "Si", "H", "H", "P", "N"] - real(wp), parameter :: xyz(3, nat) = reshape([& - & 0.68391902268453_wp, 0.21679405065309_wp, -2.81441127558071_wp, & - & -2.67199537993843_wp, -3.97743927106200_wp, 0.03497540139192_wp, & - & 2.02325266152397_wp, -0.16048070975416_wp, -0.41980608052722_wp, & - & 4.26224346168617_wp, 3.65384961705338_wp, -2.81836810458488_wp, & - & -2.80378310343644_wp, 1.84796600006216_wp, 0.15107304476153_wp, & - & 1.58317082705122_wp, 3.77079801391042_wp, -2.86230158107979_wp, & - & 2.63670178694113_wp, 3.13142099211650_wp, 2.24139937019049_wp, & - & -6.27112533979613_wp, -3.92471014080274_wp, 1.62562669834852_wp, & - & -0.92594349239390_wp, -2.94451283088352_wp, 2.60616476876177_wp, & - & -1.79532342290201_wp, -1.56841672860834_wp, 3.65515689388732_wp, & - & -3.01460634915379_wp, -0.47748181717446_wp, -2.44834110183776_wp, & - & 2.18249449208515_wp, -2.23505035804805_wp, 1.77725119258081_wp, & - & 3.26068149442689_wp, -4.54078259646428_wp, 0.57204329987377_wp, & - & 1.73744972267909_wp, -1.18654391698320_wp, -4.24063427353503_wp, & - & 0.94405328902426_wp, 4.99525793054843_wp, 1.18501287451328_wp, & - & -1.83118967048165_wp, 3.39933176543682_wp, 1.75515887283605_wp],& - & shape(xyz)) - integer, parameter :: uhf = 1 - call init(mol, sym, xyz, uhf=uhf) -end subroutine mindless05 - - -subroutine mindless06(mol) - type(TMolecule), intent(out) :: mol - integer, parameter :: nat = 16 - character(len=*), parameter :: sym(nat) = [character(len=4) ::& - & "B", "N", "H", "O", "B", "H", "Al", "H", "B", "Mg", "H", "H", "H", "H", "C", "H"] - real(wp), parameter :: xyz(3, nat) = reshape([& - & 0.10912945825730_wp, 1.64180252123600_wp, 0.27838149792131_wp, & - & -2.30085163837888_wp, 0.87765138232225_wp, -0.60457694150897_wp, & - & 2.78083551168063_wp, 4.95421363506113_wp, 0.40788634984219_wp, & - & -5.36229602768251_wp, -7.29510945515334_wp, 0.06097106408867_wp, & - & 2.13846114572058_wp, -0.99012126457352_wp, 0.93647189687052_wp, & - & 0.09330150731888_wp, -2.75648066796634_wp, -3.70294675694565_wp, & - & -1.52684105316140_wp, -2.44981814860506_wp, -1.02727325811774_wp, & - & -0.45240334635443_wp, 5.86105501765814_wp, 0.30815308772432_wp, & - & -3.95419048213910_wp, -5.52061943693205_wp, -0.31702321028260_wp, & - & 2.68706169520082_wp, -0.13577304635533_wp, -3.57041492458512_wp, & - & -3.79914135008731_wp, 2.06429808651079_wp, -0.77285245656187_wp, & - & 0.89693752015341_wp, 4.58640300917890_wp, 3.09718012019731_wp, & - & 2.76317093138142_wp, -0.62928000132252_wp, 3.08807601371151_wp, & - & 1.00075543259914_wp, -3.11885279872042_wp, 1.08659460804098_wp, & - & 0.86969979951508_wp, 4.43363816376984_wp, 1.02355776570620_wp, & - & 4.05637089597643_wp, -1.52300699610852_wp, -0.29218485610105_wp],& - & shape(xyz)) - integer, parameter :: uhf = 1 - call init(mol, sym, xyz, uhf=uhf) -end subroutine mindless06 - - -subroutine mindless07(mol) - type(TMolecule), intent(out) :: mol - integer, parameter :: nat = 16 - character(len=*), parameter :: sym(nat) = [character(len=4) ::& - & "C", "H", "B", "H", "H", "Cl", "F", "N", "C", "H", "S", "H", "H", "O", "F", "Mg"] - real(wp), parameter :: xyz(3, nat) = reshape([& - & -3.75104222741336_wp, -5.81308736205268_wp, -1.22507366840233_wp, & - & -1.45226572768296_wp, -3.01878767879831_wp, 2.38723142561073_wp, & - & -1.99423317853240_wp, -3.52953889999752_wp, -1.30301724065129_wp, & - & -4.33750965171233_wp, -6.65936981001909_wp, 0.55979831484564_wp, & - & -4.51833920602637_wp, -6.72398616322561_wp, -2.90031439001886_wp, & - & -1.25657105633503_wp, -2.39389339457851_wp, -4.58765484136593_wp, & - & -0.14864209579028_wp, 4.40065007854051_wp, 1.35717716022989_wp, & - & -0.91662354168326_wp, -2.22680612180354_wp, 0.71122632634918_wp, & - & 1.83282041695179_wp, 5.36061635978157_wp, 3.22095765094686_wp, & - & 0.66518416413161_wp, 6.30980889882630_wp, 4.62705414435961_wp, & - & 3.68701623423530_wp, 2.79957532381681_wp, 4.21336212424745_wp, & - & 1.69373321407504_wp, 0.01030275402386_wp, -3.74820290941150_wp, & - & 3.35791986589808_wp, 2.52513229318111_wp, -3.46078430541625_wp, & - & 2.79199182665654_wp, 1.01759578021447_wp, -2.59243571461852_wp, & - & 3.05358934464082_wp, 7.15252337445235_wp, 1.82164153773112_wp, & - & 1.29297161858681_wp, 0.78926456763834_wp, 0.91903438556425_wp],& - & shape(xyz)) - integer, parameter :: uhf = 1 - call init(mol, sym, xyz, uhf=uhf) -end subroutine mindless07 - - -subroutine mindless08(mol) - type(TMolecule), intent(out) :: mol - integer, parameter :: nat = 16 - character(len=*), parameter :: sym(nat) = [character(len=4) ::& - & "C", "O", "B", "F", "H", "Al", "H", "H", "O", "B", "Be", "C", "H", "H", "B", "F"] - real(wp), parameter :: xyz(3, nat) = reshape([& - & -1.27823293129313_wp, 0.06442674490989_wp, 2.76980447300615_wp, & - & 2.05039033278229_wp, 0.64690940303039_wp, -0.29571013189632_wp, & - & -0.07388472989895_wp, 2.46033979750309_wp, -1.30590420482375_wp, & - & 1.10019432741349_wp, 4.43501067437330_wp, -2.64796515354449_wp, & - & -1.89008873387150_wp, 0.02064696008121_wp, 4.74727599156952_wp, & - & 0.81013963557610_wp, 1.41165582964016_wp, -6.35835508532445_wp, & - & 2.51638337449170_wp, 1.74086425451198_wp, 3.45340860505386_wp, & - & 2.62048878651566_wp, -1.58024532804571_wp, 2.87415150030394_wp, & - & -0.92472602392464_wp, -3.37659091509259_wp, -0.68138826965952_wp, & - & -2.19962829538645_wp, -2.53092502025386_wp, 1.35654623095955_wp, & - & 0.92594749614406_wp, -1.61669775704536_wp, -1.93872059141561_wp, & - & 1.63141903847248_wp, 0.18081362275364_wp, 2.42899361614054_wp, & - & -3.96336280784845_wp, -3.68611886004249_wp, 2.18920954455515_wp, & - & -1.17097381446263_wp, 1.08303722364990_wp, -3.04753977323348_wp, & - & -2.18263847972349_wp, 2.31604957286801_wp, 1.11461091308323_wp, & - & 2.02857282501340_wp, -1.56917620284149_wp, -4.65841766477431_wp],& - & shape(xyz)) - integer, parameter :: uhf = 1 - call init(mol, sym, xyz, uhf=uhf) -end subroutine mindless08 - - -subroutine mindless09(mol) - type(TMolecule), intent(out) :: mol - integer, parameter :: nat = 16 - character(len=*), parameter :: sym(nat) = [character(len=4) ::& - & "H", "H", "H", "H", "Li", "H", "C", "B", "H", "H", "Si", "H", "Cl", "F", "H", "B"] - real(wp), parameter :: xyz(3, nat) = reshape([& - & 3.97360649552839_wp, 1.71723751297383_wp, -0.51862929250676_wp, & - & 0.16903666216522_wp, 1.73154352333176_wp, -0.40099024352959_wp, & - & -3.94463844105182_wp, -1.24346369608005_wp, 0.09565841726334_wp, & - & 2.21647168119803_wp, 4.10625979391554_wp, 2.61391340002321_wp, & - & -0.04488993380842_wp, -2.16288302687041_wp, 4.48488595610432_wp, & - & 3.52287141817194_wp, -0.90500888687059_wp, -5.00916337263077_wp, & - & 1.95336082370762_wp, -0.83849036872324_wp, -3.65515970516029_wp, & - & 2.05706981818495_wp, 1.70095588601056_wp, -2.06303335904159_wp, & - & -6.40097100472159_wp, -1.71072935987273_wp, 3.14621771036234_wp, & - & 2.04751538182937_wp, -2.55691868000982_wp, -2.49926722310562_wp, & - & 2.03251078714394_wp, 1.35094356516468_wp, 2.02150308748654_wp, & - & 0.20477572129201_wp, -0.93291693232462_wp, -4.76431390827476_wp, & - & -2.67673272939098_wp, 1.40764602033672_wp, 4.10347165469140_wp, & - & -2.75901984658887_wp, -3.73954809548334_wp, 3.19373273207227_wp, & - & 1.96938102642596_wp, 3.74070925169244_wp, -3.03185101883736_wp, & - & -4.32034786008576_wp, -1.66533650719069_wp, 2.28302516508337_wp],& - & shape(xyz)) - call init(mol, sym, xyz) -end subroutine mindless09 - - -subroutine mindless10(mol) - type(TMolecule), intent(out) :: mol - integer, parameter :: nat = 16 - character(len=*), parameter :: sym(nat) = [character(len=4) ::& - & "H", "Si", "H", "Cl", "C", "H", "F", "H", "C", "N", "B", "H", "Mg", "C", "H", "H"] - real(wp), parameter :: xyz(3, nat) = reshape([& - & 3.57062307661218_wp, -1.68792229443234_wp, 2.78939425857465_wp, & - & -2.08994110527129_wp, 3.25317728228563_wp, -0.42147881550833_wp, & - & 2.13532981939105_wp, -1.71356933061236_wp, -2.49234593851880_wp, & - & -2.46885241522113_wp, -4.41076598859264_wp, -0.58746410797603_wp, & - & 3.86605901148259_wp, -0.50808683490216_wp, 1.10929274542242_wp, & - & -4.57284898019279_wp, -1.54920337824862_wp, -2.63711913350102_wp, & - & -4.99945502320431_wp, 0.09990896897876_wp, -3.20268495970371_wp, & - & 1.63618508154720_wp, 2.66791559582643_wp, -3.16904643876699_wp, & - & -2.28445827511587_wp, 0.42792856662334_wp, 2.04433546457507_wp, & - & 0.78486183614848_wp, 1.96692225005484_wp, -1.58921219981020_wp, & - & -0.92003258313224_wp, -1.56076484060483_wp, 0.46494611026243_wp, & - & -1.07970143095156_wp, 1.19037461384346_wp, 3.56880222429743_wp, & - & 3.27327901654007_wp, 3.47628642644825_wp, 1.85050408639730_wp, & - & 1.64922592697103_wp, -0.66726875777723_wp, -0.77306391492380_wp, & - & 5.67004330685832_wp, -1.05218123504276_wp, 0.25282456342591_wp, & - & -4.17031726246173_wp, 0.06724895615223_wp, 2.79231605575371_wp],& - & shape(xyz)) - integer, parameter :: uhf = 1 - call init(mol, sym, xyz, uhf=uhf) -end subroutine mindless10 - - -subroutine caffeine(mol) - type(TMolecule), intent(inout) :: mol - integer, parameter :: nat = 24 - integer, parameter :: at(nat) = & - [6, 7, 6, 7, 6, 6, 6, 8, 7, 6, 8, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] - real(wp), parameter :: xyz(3, nat) = reshape([& - & 2.02799738646442_wp, 0.09231312124713_wp, -0.14310895950963_wp, & - & 4.75011007621000_wp, 0.02373496014051_wp, -0.14324124033844_wp, & - & 6.33434307654413_wp, 2.07098865582721_wp, -0.14235306905930_wp, & - & 8.72860718071825_wp, 1.38002919517619_wp, -0.14265542523943_wp, & - & 8.65318821103610_wp, -1.19324866489847_wp, -0.14231527453678_wp, & - & 6.23857175648671_wp, -2.08353643730276_wp, -0.14218299370797_wp, & - & 5.63266886875962_wp, -4.69950321056008_wp, -0.13940509630299_wp, & - & 3.44931709749015_wp, -5.48092386085491_wp, -0.14318454855466_wp, & - & 7.77508917214346_wp, -6.24427872938674_wp, -0.13107140408805_wp, & - & 10.30229550927022_wp, -5.39739796609292_wp, -0.13672168520430_wp, & - & 12.07410272485492_wp, -6.91573621641911_wp, -0.13666499342053_wp, & - & 10.70038521493902_wp, -2.79078533715849_wp, -0.14148379504141_wp, & - & 13.24597858727017_wp, -1.76969072232377_wp, -0.14218299370797_wp, & - & 7.40891694074004_wp, -8.95905928176407_wp, -0.11636933482904_wp, & - & 1.38702118184179_wp, 2.05575746325296_wp, -0.14178615122154_wp, & - & 1.34622199478497_wp, -0.86356704498496_wp, 1.55590600570783_wp, & - & 1.34624089204623_wp, -0.86133716815647_wp, -1.84340893849267_wp, & - & 5.65596919189118_wp, 4.00172183859480_wp, -0.14131371969009_wp, & - & 14.67430918222276_wp, -3.26230980007732_wp, -0.14344911021228_wp, & - & 13.50897177220290_wp, -0.60815166181684_wp, 1.54898960808727_wp, & - & 13.50780014200488_wp, -0.60614855212345_wp, -1.83214617078268_wp, & - & 5.41408424778406_wp, -9.49239668625902_wp, -0.11022772492007_wp, & - & 8.31919801555568_wp, -9.74947502841788_wp, 1.56539243085954_wp, & - & 8.31511620712388_wp, -9.76854236502758_wp, -1.79108242206824_wp],& - & shape(xyz)) - call init(mol, at, xyz) -end subroutine caffeine - - -subroutine rivaroxaban(mol) - type(TMolecule), intent(out) :: mol - integer, parameter :: nat = 47 - character(len=*), parameter :: sym(nat) = [character(len=4) ::& - & "Cl", "C", "C", "C", "C", "S", "C", "O", "N", "C", "C", "C", "N", & - & "C", "O", "O", "C", "C", "C", "C", "C", "C", "H", "H", "N", "C", & - & "O", "C", "O", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", & - & "H", "H", "H", "H", "H", "H", "H", "H"] - real(wp), parameter :: xyz(3, nat) = reshape([& - & 19.59759192978171_wp, 0.07558903797189_wp, 0.17650040366436_wp, & - & 16.38864829528011_wp, 0.34638676650618_wp, 0.52326511536040_wp, & - & 15.01935287241935_wp, 2.48858010262950_wp, 1.08300194154223_wp, & - & 12.37657113232719_wp, 1.99214909574913_wp, 1.21792837432206_wp, & - & 11.89828149456006_wp, -0.47337635029895_wp, 0.75683524269354_wp, & - & 14.48985166142627_wp, -2.24896285225862_wp, 0.16251643163956_wp, & - & 9.42330741876550_wp, -1.73344561329034_wp, 0.72282017560619_wp, & - & 9.18671372991349_wp, -3.99714832795347_wp, 0.22997964802947_wp, & - & 7.32779031358982_wp, -0.20068889581536_wp, 1.22548727811924_wp, & - & 4.79045528146844_wp, -1.14725262381834_wp, 1.20205467634796_wp, & - & 3.61995902847375_wp, -0.92237523585197_wp, -1.41634959899826_wp, & - & 0.93711509825649_wp, -1.90616656505610_wp, -1.53974870348737_wp, & - & -0.56332730548550_wp, 0.34449704055688_wp, -1.27065172830745_wp, & - & 0.93900482420579_wp, 2.46117907636470_wp, -1.70339897069651_wp, & - & 0.33542635600026_wp, 4.68803213501653_wp, -1.83643567752704_wp, & - & 3.40282951689950_wp, 1.70283205291172_wp, -2.05583286024044_wp, & - & -3.21669151089372_wp, 0.28364786498951_wp, -0.82637715762767_wp, & - & -4.59921501539957_wp, 2.52750845718503_wp, -0.79274003573018_wp, & - & -7.19834408606296_wp, 2.46798208978216_wp, -0.35753614960703_wp, & - & -8.40304437873993_wp, 0.16459513018379_wp, 0.04176294347947_wp, & - & -7.03242614771466_wp, -2.07983237979652_wp, 0.01020452012620_wp, & - & -4.43329707705127_wp, -2.01992806720379_wp, -0.42481039340201_wp, & - & -3.43608869360713_wp, -3.81176621232742_wp, -0.42821190011075_wp, & - & -7.88053515375925_wp, -3.90322894827340_wp, 0.40799183245327_wp, & - & -11.09250234977973_wp, 0.10299006423670_wp, 0.49246258238685_wp, & - & -12.58292920599045_wp, -1.97381875404094_wp, -0.22922375764975_wp, & - & -11.87069149570033_wp, -3.81573463682094_wp, -1.46378172032562_wp, & - & -15.30999272342126_wp, -1.91826081113160_wp, 0.69938757383490_wp, & - & -16.35557809116741_wp, 0.48244703485558_wp, 1.17408673229836_wp, & - & -14.75441329432788_wp, 1.88594649739862_wp, 2.80359741837735_wp, & - & -12.32063524422799_wp, 2.42243969440410_wp, 1.39499569577121_wp, & - & -11.05584166636337_wp, 3.45498595310010_wp, 2.66734817743302_wp, & - & -12.72635940554211_wp, 3.57517252347540_wp, -0.27873457752134_wp, & - & -15.70872489872297_wp, 3.65586382151040_wp, 3.28698931620758_wp, & - & -14.42276639022622_wp, 0.83677065034881_wp, 4.55971974305925_wp, & - & -16.48785890761821_wp, -2.82627412976892_wp, -0.74020565433972_wp, & - & -15.42526600632839_wp, -3.07250542096234_wp, 2.41639257136635_wp, & - & -8.20934746893697_wp, 4.25282824889339_wp, -0.39249607966903_wp, & - & -3.77794011783500_wp, 4.37395968224334_wp, -1.09793077654168_wp, & - & 0.56710675738409_wp, -3.30550863051069_wp, -0.06443965487104_wp, & - & 0.53630422441055_wp, -2.72328406553222_wp, -3.40018390057048_wp, & - & 4.80991945874621_wp, -1.85930136151353_wp, -2.82873077350300_wp, & - & 4.78818761032929_wp, -3.11861473412520_wp, 1.83303417081830_wp, & - & 3.73598820176060_wp, -0.02305465658143_wp, 2.58457818085380_wp, & - & 7.55210078377140_wp, 1.66465958873592_wp, 1.59984198867502_wp, & - & 10.99518146339092_wp, 3.43911225512600_wp, 1.63669164468632_wp, & - & 15.86217064580591_wp, 4.32879523205513_wp, 1.38290144969570_wp],& - & shape(xyz)) - call init(mol, sym, xyz) -end subroutine rivaroxaban - - -subroutine grubbs(mol) - type(TMolecule), intent(inout) :: mol - integer, parameter :: nat = 75 - character(len=*), parameter :: sym(nat) = [character(len=4) ::& - & "Ru", "C", "C", "C", "C", "C", "C", "C", "O", "C", "C", "H", "H", & - & "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "C", "N", & - & "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "C", "H", & - & "H", "H", "H", "C", "H", "H", "H", "C", "C", "N", "C", "C", "C", & - & "C", "C", "C", "C", "H", "H", "H", "H", "C", "H", "H", "H", "H", & - & "C", "H", "H", "H", "H", "H", "H", "H", "Cl", "Cl"] - real(wp), parameter :: xyz(3, nat) = reshape([& - & -4.48876242338909_wp, -2.09410736961751_wp, 6.48025767395976_wp, & - & -3.39542935008205_wp, -1.00934609321648_wp, 3.37297562635250_wp, & - & -0.89096799057465_wp, -1.65719139178430_wp, 2.52794687360526_wp, & - & -0.00187838759360_wp, -1.02726825411961_wp, 0.11235554604142_wp, & - & 2.39977999054608_wp, -1.73257067017581_wp, -0.66001135422939_wp, & - & 3.94523944585223_wp, -3.08713189980991_wp, 0.98469839765979_wp, & - & 3.13084315074310_wp, -3.73573308875744_wp, 3.40383674083047_wp, & - & 0.72574925082760_wp, -3.01450028294867_wp, 4.16236328824863_wp, & - & -0.34548725695431_wp, -3.51939537235595_wp, 6.43739490997780_wp, & - & 1.10498701323636_wp, -4.64071528697208_wp, 8.49906135422373_wp, & - & -0.81899588806972_wp, -5.50999300310070_wp, 10.42067453918938_wp, & - & -2.16671442004141_wp, -6.83194323202777_wp, 9.58791577703093_wp, & - & 0.14674477886673_wp, -6.44058098792832_wp, 11.99173033247876_wp, & - & -1.86211705317798_wp, -3.89003299196946_wp, 11.18088861188026_wp, & - & 2.94345036670699_wp, -2.71461211315089_wp, 9.54109403718520_wp, & - & 4.25175488455419_wp, -2.02822207439526_wp, 8.10113798162831_wp, & - & 1.90191279194423_wp, -1.09894933882835_wp, 10.29213915957009_wp, & - & 4.05380231191340_wp, -3.56092776926960_wp, 11.06322671537322_wp, & - & 2.09442106412509_wp, -6.28009790141020_wp, 7.69876997360015_wp, & - & 4.36447703742976_wp, -4.78998851915897_wp, 4.65115224339005_wp, & - & 5.82373853328467_wp, -3.65349977434782_wp, 0.38695351345974_wp, & - & 3.07317627367435_wp, -1.24186175346991_wp, -2.53223088233232_wp, & - & -1.25251791809799_wp, 0.01729855133987_wp, -1.13979009604457_wp, & - & -4.50256120227086_wp, 0.08700676215754_wp, 2.02024932061518_wp, & - & -7.98117439891502_wp, -0.91146395822073_wp, 6.61491387592883_wp, & - & -9.54120931046810_wp, 0.23196386027623_wp, 4.93017972843353_wp, & - & -8.81626697262086_wp, 1.20094351748977_wp, 2.52737617636858_wp, & - & -9.12263312297282_wp, -0.33655074294009_wp, 0.39778731232706_wp, & - & -8.32022713901198_wp, 0.60170386006383_wp, -1.92819510044706_wp, & - & -7.24034702473799_wp, 2.99722440832019_wp, -2.16074666549353_wp, & - & -6.95751930081047_wp, 4.46636539143802_wp, 0.00913871469080_wp, & - & -7.72222903153473_wp, 3.60494893525848_wp, 2.37913095509811_wp, & - & -7.20124859484703_wp, 5.10159865902023_wp, 4.72196405416212_wp, & - & -6.40848210295356_wp, 6.94912135869179_wp, 4.26394361692715_wp, & - & -8.90386710872648_wp, 5.41338265366883_wp, 5.85428028407721_wp, & - & -5.85075405545582_wp, 4.11205689375239_wp, 5.94471689883273_wp, & - & -6.07723204130125_wp, 6.31818721764424_wp, -0.13610562177218_wp, & - & -6.41560636978241_wp, 3.96790859834000_wp, -4.68988595617280_wp, & - & -5.00475020411875_wp, 5.46289536326637_wp, -4.51108764575409_wp, & - & -5.61432855221330_wp, 2.46525899468923_wp, -5.85859641814541_wp, & - & -8.01116812918227_wp, 4.75888551975949_wp, -5.74517506666859_wp, & - & -8.51402987346811_wp, -0.58379681696829_wp, -3.59647918355373_wp, & - & -10.11190843688181_wp, -2.97112351350850_wp, 0.67258748042197_wp, & - & -10.35742352194046_wp, -3.87297632555110_wp, -1.16520313061071_wp, & - & -11.93170696715124_wp, -3.01882775537256_wp, 1.65559268363119_wp, & - & -8.80853799348823_wp, -4.13077840873208_wp, 1.79194019032488_wp, & - & -12.00826165508321_wp, 0.89370998292708_wp, 6.00001216983511_wp, & - & -11.99803445824562_wp, -0.48821258872689_wp, 8.52708221059990_wp, & - & -9.34971393139607_wp, -1.22700094860463_wp, 8.78345188151131_wp, & - & -8.45101507196284_wp, -2.63174385082231_wp, 10.90901184982892_wp, & - & -7.37601611981588_wp, -1.32890819987238_wp, 12.95669810150194_wp, & - & -6.33567852103093_wp, -2.74890119050089_wp, 14.91661225200796_wp, & - & -6.40297544153730_wp, -5.38068850502004_wp, 14.91783301497120_wp, & - & -7.66406515654131_wp, -6.60173870661033_wp, 12.95345155232105_wp, & - & -8.73996550796608_wp, -5.27286452180504_wp, 10.95168753094190_wp, & - & -10.30065615442357_wp, -6.64280056176261_wp, 9.02763659950165_wp, & - & -10.40423770288240_wp, -5.65022200689425_wp, 7.22532748289297_wp, & - & -9.53138840470961_wp, -8.51497473644276_wp, 8.63796754985277_wp, & - & -12.23007579728577_wp, -6.89514322667607_wp, 9.74487452465361_wp, & - & -7.82480146633663_wp, -8.65107468903709_wp, 12.97505111992152_wp, & - & -5.13310794949881_wp, -6.86601499089360_wp, 16.96523202829993_wp, & - & -4.90164297687319_wp, -5.75406433753408_wp, 18.68816509613433_wp, & - & -6.18605568954342_wp, -8.57769474069993_wp, 17.43910348679760_wp, & - & -3.24350105293640_wp, -7.46973329881938_wp, 16.37032740220168_wp, & - & -5.44484281127273_wp, -1.76139654980639_wp, 16.48390182148039_wp, & - & -7.45351378099656_wp, 1.49347687389288_wp, 13.13898673574900_wp, & - & -7.68282068658808_wp, 2.38897831701990_wp, 11.29898325562969_wp, & - & -5.72170844983021_wp, 2.23715773425336_wp, 13.97522259365416_wp, & - & -9.03185824727238_wp, 2.07577135873148_wp, 14.35092845826368_wp, & - & -12.58185017247340_wp, 0.70698805160297_wp, 10.11158718347043_wp, & - & -13.22024495156878_wp, -2.16522909544526_wp, 8.51641281789017_wp, & - & -13.53213099141864_wp, 0.28360062184078_wp, 4.74165688827974_wp, & - & -12.17023762510128_wp, 2.95020235752383_wp, 6.21916935735296_wp, & - & -5.47317169297864_wp, -6.30777860711551_wp, 5.37945073452325_wp, & - & -2.91575454319409_wp, 1.17077593243519_wp, 9.10079167045084_wp],& - & shape(xyz)) - call init(mol, sym, xyz) -end subroutine grubbs - - -subroutine remdesivir(mol) - type(TMolecule), intent(inout) :: mol - integer, parameter :: nat = 77 - character(len=*), parameter :: sym(nat) = [character(len=4) ::& - & "P", "O", "N", "H", "C", "C", "O", "O", "C", "H", "C", "H", "C", & - & "C", "H", "H", "H", "H", "H", "C", "C", "H", "H", "H", "H", "H", & - & "H", "C", "H", "H", "H", "H", "O", "C", "C", "C", "C", "C", "C", & - & "H", "H", "H", "H", "H", "O", "C", "C", "C", "C", "O", "H", "H", & - & "C", "C", "N", "C", "C", "C", "C", "N", "N", "C", "N", "C", "N", & - & "H", "H", "H", "H", "H", "O", "H", "O", "H", "H", "H", "H"] - real(wp), parameter :: xyz(3, nat) = reshape([& - & -0.19132988942724_wp, -0.40972414993236_wp, -6.46745247268699_wp, & - & -0.88708370315348_wp, 1.57425420135113_wp, -8.31530734472471_wp, & - & -2.26653281976549_wp, -0.70381344345842_wp, -4.09986618135019_wp, & - & -2.11173222089634_wp, -2.37930900572134_wp, -3.20423243529946_wp, & - & -4.86798224614609_wp, 0.18225289406478_wp, -4.30097756552511_wp, & - & -6.27677559924320_wp, -1.11525632742753_wp, -6.46873009595223_wp, & - & -5.51905876432564_wp, -3.00081288327976_wp, -7.52001192348601_wp, & - & -8.47434896130393_wp, 0.03844979764335_wp, -6.95747164587644_wp, & - & -10.03544986524468_wp, -0.96247151044850_wp, -8.97893491976716_wp, & - & -11.92553948403753_wp, -1.01962112437940_wp, -8.18393281287400_wp, & - & -9.91996893316031_wp, 0.72014934689054_wp, -11.29995764502249_wp, & - & -10.49219335196244_wp, 2.62232232617395_wp, -10.71536445894101_wp, & - & -7.23550619143170_wp, 0.87644512354367_wp, -12.35847819278769_wp, & - & -6.87897439809205_wp, 2.83708304137020_wp, -14.42535601514885_wp, & - & -7.91274033059926_wp, 2.37928435595668_wp, -16.14387740068727_wp, & - & -7.50480813843883_wp, 4.69755740449728_wp, -13.79720095827741_wp, & - & -4.89131637876603_wp, 2.99533648526117_wp, -14.93249537526973_wp, & - & -6.68095383546727_wp, -0.98905693330672_wp, -13.05009790708299_wp, & - & -5.92831603844048_wp, 1.31709220244427_wp, -10.83195473545779_wp, & - & -11.81883395463374_wp, -0.21638516352561_wp, -13.27120005704696_wp, & - & -14.57820291988140_wp, -0.13823440252655_wp, -12.46760468875125_wp, & - & -15.09962799221286_wp, 1.73374750107546_wp, -11.78227793100761_wp, & - & -15.81183209717192_wp, -0.57984018774397_wp, -14.05459574765567_wp, & - & -15.01320381133929_wp, -1.48941780730427_wp, -10.97846457800362_wp, & - & -11.30523991685855_wp, -2.13790076670461_wp, -13.83308989189071_wp, & - & -11.60212248492759_wp, 0.93505736051472_wp, -14.96289818215977_wp, & - & -9.42330047711975_wp, -2.87490672821927_wp, -9.41531345938043_wp, & - & -5.04282112259610_wp, 3.05026865184906_wp, -4.32998130896150_wp, & - & -4.01002824733346_wp, 3.80062049846515_wp, -2.72085258323442_wp, & - & -7.00023053390600_wp, 3.65000997903864_wp, -4.20915769754319_wp, & - & -4.22198186637037_wp, 3.81134084487576_wp, -6.04677579218044_wp, & - & -5.81121939607902_wp, -0.47906832308640_wp, -2.58584825044032_wp, & - & 2.47068801183837_wp, -0.11375678761847_wp, -4.92928504669041_wp, & - & 2.92927268291256_wp, 1.82311303997703_wp, -3.23788147405311_wp, & - & 4.31694667681501_wp, 1.21347428732154_wp, -1.10001374569184_wp, & - & 4.92882581296040_wp, 3.08964908400000_wp, 0.62256151918150_wp, & - & 4.15333643337733_wp, 5.56437325171411_wp, 0.22064670072489_wp, & - & 2.77450133560862_wp, 6.15249424200922_wp, -1.93426422378554_wp, & - & 2.16318169837946_wp, 4.29340911625344_wp, -3.68128192214883_wp, & - & 1.12254214460929_wp, 4.73864437690493_wp, -5.37821980658322_wp, & - & 2.16215515804734_wp, 8.07483114693414_wp, -2.26709260331350_wp, & - & 4.61493583816390_wp, 7.02200897692256_wp, 1.57707963977785_wp, & - & 6.01367922680868_wp, 2.60712876084823_wp, 2.28626955764142_wp, & - & 4.91847251835001_wp, -0.71791976724209_wp, -0.82106224185859_wp, & - & 0.48862131509161_wp, -3.15027245516979_wp, -7.56487341150835_wp, & - & -0.28365251447257_wp, -3.92900495641729_wp, -10.06103509313444_wp, & - & 1.93931407221488_wp, -5.01987573681761_wp, -11.47572727213072_wp, & - & 3.46194780403375_wp, -7.00005509254758_wp, -10.06109570800838_wp, & - & 5.52898042059816_wp, -5.44581508792227_wp, -8.80420942773199_wp, & - & 7.62409660046871_wp, -6.96790008764107_wp, -8.27975764432074_wp, & - & 8.89063621220764_wp, -5.81873810579412_wp, -7.58099930932030_wp, & - & 4.77873116045408_wp, -4.55591296051726_wp, -7.10871869864302_wp, & - & 5.98488325193633_wp, -3.28214046211090_wp, -10.78131744099112_wp, & - & 8.04420042616590_wp, -3.95737391706384_wp, -12.52727083968610_wp, & - & 9.69988749587325_wp, -4.39558589702530_wp, -13.88601683593368_wp, & - & 6.54330482327131_wp, -0.78383440890520_wp, -9.57046610088104_wp, & - & 5.52059329950252_wp, 1.57608902101080_wp, -10.08638609628190_wp, & - & 6.54855685480143_wp, 3.33074126268125_wp, -8.40250813030378_wp, & - & 8.21214243564971_wp, 2.03687260366483_wp, -6.84298150007518_wp, & - & 8.18991948783700_wp, -0.49591478301912_wp, -7.62041011860608_wp, & - & 9.62805038196471_wp, -2.33392280927626_wp, -6.55343562197677_wp, & - & 10.98869135966597_wp, -1.54613291279684_wp, -4.63623967569048_wp, & - & 11.07034938130244_wp, 0.76539452738098_wp, -3.59472088345013_wp, & - & 9.65919212948107_wp, 2.54832948990048_wp, -4.66761767959168_wp, & - & 9.68564318115148_wp, 4.89076718249344_wp, -3.63920321849348_wp, & - & 10.43606082735075_wp, 4.96688374705139_wp, -1.89321506855591_wp, & - & 8.13682851479651_wp, 5.96513261015273_wp, -3.87978909063992_wp, & - & 12.16148349338088_wp, -2.98423232166298_wp, -3.77895066773497_wp, & - & 6.10221882852163_wp, 5.31162664510204_wp, -8.30050533110730_wp, & - & 4.11071649734023_wp, 1.92211959433765_wp, -11.50538869802556_wp, & - & 3.68433105167984_wp, -3.04094982338455_wp, -12.15047372108470_wp, & - & 2.31364009015306_wp, -7.97109672786193_wp, -8.64122424792099_wp, & - & 4.47494932080769_wp, -8.73120728144298_wp, -11.82363408175874_wp, & - & 6.13555180213229_wp, -9.19639447872914_wp, -11.21105462844537_wp, & - & 1.22248128516574_wp, -5.84013634310975_wp, -13.22675900331083_wp, & - & -1.76661235190559_wp, -5.33561121819292_wp, -9.84945177134171_wp, & - & -1.03909744200315_wp, -2.31955212534116_wp, -11.09039554947463_wp],& - & shape(xyz)) - call init(mol, sym, xyz) -end subroutine remdesivir - - -subroutine taxol(mol) - type(TMolecule), intent(out) :: mol - integer, parameter :: nat = 113 - character(len=*), parameter :: sym(nat) = [character(len=4) ::& - & "C", "C", "C", "H", "H", "H", "C", "C", "H", "H", "C", "O", "H", & - & "C", "C", "H", "H", "H", "C", "H", "H", "H", "C", "H", "O", "C", & - & "O", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", & - & "H", "C", "C", "H", "H", "O", "C", "C", "H", "H", "C", "O", "H", & - & "H", "C", "C", "O", "C", "H", "O", "C", "O", "C", "H", "H", "H", & - & "C", "H", "H", "H", "H", "O", "C", "O", "C", "H", "H", "H", "H", & - & "O", "C", "O", "C", "O", "H", "H", "C", "N", "C", "O", "C", "C", & - & "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "C", "C", "C", & - & "C", "C", "C", "H", "H", "H", "H", "H", "H"] - real(wp), parameter :: xyz(3, nat) = reshape([& - & -4.27437796868034_wp, -4.21928318528357_wp, -0.64611116061329_wp, & - & -1.80385866712198_wp, -4.49179267962028_wp, -1.09021540834022_wp, & - & -0.70059193593179_wp, -4.65691453257619_wp, -3.70642288207301_wp, & - & -0.77845617901805_wp, -2.78919392789312_wp, -4.59464301033223_wp, & - & -1.78874135988759_wp, -5.97283783030446_wp, -4.85744945419119_wp, & - & 1.26314279112424_wp, -5.27006881075666_wp, -3.60817443221132_wp, & - & -0.00030627793660_wp, -4.28735666380398_wp, 1.08338125050305_wp, & - & -0.65818114921658_wp, -1.84867266482099_wp, 2.51351427841739_wp, & - & 0.02097488681957_wp, -0.25608865473600_wp, 1.39332843896544_wp, & - & 0.31820249428279_wp, -1.83782947791020_wp, 4.32582829373035_wp, & - & -3.51287249936110_wp, -1.53117587190408_wp, 3.01374411136104_wp, & - & -3.96408957494663_wp, -1.58852572013899_wp, 5.66082560828332_wp, & - & -3.85410979407103_wp, 0.13416152157481_wp, 6.35802848958120_wp, & - & -5.06473348475706_wp, -3.83511943726724_wp, 2.07224569636481_wp, & - & -7.82988726154316_wp, -3.24862641567655_wp, 2.66407218738313_wp, & - & -8.57751512507724_wp, -1.70211795076769_wp, 1.56233547447708_wp, & - & -9.02215566516809_wp, -4.89086427651674_wp, 2.38187413897498_wp, & - & -7.91832036862123_wp, -2.71727645474732_wp, 4.65300149439551_wp, & - & -4.43487627431995_wp, -6.19957849484587_wp, 3.68814161451424_wp, & - & -3.16666173986881_wp, -5.71060923581374_wp, 5.23126003699847_wp, & - & -3.58892170712183_wp, -7.67691934888030_wp, 2.53916899116474_wp, & - & -6.16327406414357_wp, -6.95263091914175_wp, 4.50886282119166_wp, & - & -4.43403718551753_wp, 1.02686240248629_wp, 1.94705639090826_wp, & - & -6.18131158908824_wp, 1.52853577257256_wp, 2.92988410174731_wp, & - & -2.51433610565894_wp, 2.84264996593750_wp, 2.48916823205561_wp, & - & -2.29619571371463_wp, 3.71544897188849_wp, 4.75974666499101_wp, & - & -3.45843813988640_wp, 3.04080573266905_wp, 6.64195764417307_wp, & - & -0.35881526898593_wp, 5.73730681871137_wp, 4.90275103505786_wp, & - & 0.01573951184733_wp, 6.96668740241894_wp, 7.19753930207764_wp, & - & 1.79861795419125_wp, 8.86461822319633_wp, 7.40872044489438_wp, & - & 3.22863211733955_wp, 9.54690928081462_wp, 5.32072062248882_wp, & - & 2.87462876765914_wp, 8.32936108834446_wp, 3.02759428398099_wp, & - & 1.09032295554875_wp, 6.42966577861662_wp, 2.81949561911974_wp, & - & 0.78730914442476_wp, 5.45812264610239_wp, 1.03840561302205_wp, & - & 3.99945821048446_wp, 8.86620906391446_wp, 1.39999905542228_wp, & - & 4.62745536175853_wp, 11.03585116854222_wp, 5.48333598031472_wp, & - & 2.08201830967716_wp, 9.82038999682105_wp, 9.20020197650751_wp, & - & -1.12603658919603_wp, 6.40017217464386_wp, 8.80801167182970_wp, & - & -4.82300580852231_wp, 1.32127056984249_wp, -0.96367561160434_wp, & - & -3.52073853698517_wp, 0.02066439441838_wp, -1.87788685728542_wp, & - & -3.93099610201992_wp, 3.98397715268175_wp, -1.70297356757830_wp, & - & -4.83129941478753_wp, 6.17236489511779_wp, -0.04168869813259_wp, & - & -6.03297601335802_wp, 5.68932716662825_wp, 1.55628363178919_wp, & - & -3.30467629744770_wp, 7.42122862396423_wp, 0.56355038684552_wp, & - & -6.28073043143666_wp, 7.26433146083583_wp, -2.08479012831368_wp, & - & -5.21395584472362_wp, 5.46771978659285_wp, -3.85434809136400_wp, & - & -7.24257272340474_wp, 4.26754074250294_wp, -5.45907543555252_wp, & - & -6.85660584984287_wp, 4.52839739712925_wp, -7.46596056716137_wp, & - & -9.03669122217812_wp, 5.19318007824272_wp, -5.03172441000641_wp, & - & -7.53481090861879_wp, 1.45790703557441_wp, -4.93777427722140_wp, & - & -9.87400670403454_wp, 0.79685819491794_wp, -6.04025449816774_wp, & - & -10.58886727469495_wp, -0.63731159892987_wp, -5.12172206442900_wp, & - & -5.96867901099894_wp, 0.43673079829201_wp, -5.83904305373725_wp, & - & -7.46204365640483_wp, 0.76234851320712_wp, -2.07457055170817_wp, & - & -8.15233562187160_wp, -2.01909322123343_wp, -2.33493227332548_wp, & - & -10.33171427134996_wp, -2.59912399220692_wp, -2.68891419923086_wp, & - & -5.98931042872122_wp, -3.77993231188434_wp, -2.87481355631034_wp, & - & -4.83786147817200_wp, -2.68912398014316_wp, -4.21557536076896_wp, & - & -6.55145543086553_wp, -5.90936485696088_wp, -4.39209333361281_wp, & - & -8.06352762045317_wp, -7.73378679749750_wp, -3.86009139873076_wp, & - & -8.37272258086699_wp, -9.39367763262380_wp, -5.44161707867957_wp, & - & -9.41219366870205_wp, -7.91270734405018_wp, -1.34385079733592_wp, & - & -10.54683450944101_wp, -9.62132856794695_wp, -1.32259528637126_wp, & - & -10.63033710334819_wp, -6.28174032417005_wp, -1.09700506273163_wp, & - & -8.04441104797831_wp, -7.99321079444480_wp, 0.17916508190017_wp, & - & -9.59071075883635_wp, 2.20866231152695_wp, -0.76450678915921_wp, & - & -9.56645809232997_wp, 1.88636215498546_wp, 1.26622532847853_wp, & - & -9.42785063755489_wp, 4.23105970566003_wp, -1.10198452210804_wp, & - & -11.38618948943588_wp, 1.53255140515293_wp, -1.51739726470692_wp, & - & -3.79061551084485_wp, 6.39309162438104_wp, -5.02734059999421_wp, & - & -1.27422200217135_wp, 4.10772123295000_wp, -1.98438268961729_wp, & - & -0.28743387275139_wp, 2.73731502671137_wp, -3.74861247521675_wp, & - & -1.37660416603083_wp, 1.25775077713349_wp, -5.13804670860084_wp, & - & 2.52758817477529_wp, 3.20847969134492_wp, -3.93207943550893_wp, & - & 3.30901888955614_wp, 2.04416350667181_wp, -5.43305639019368_wp, & - & 3.43451544368503_wp, 2.71575231203533_wp, -2.15613114788026_wp, & - & 2.88933025932021_wp, 5.19123884494056_wp, -4.32293373263776_wp, & - & -0.23087077739026_wp, -5.87614232880479_wp, 2.37349485145195_wp, & - & 2.52061909703465_wp, -4.25684618955045_wp, 0.19387448907145_wp, & - & 4.13063025163789_wp, -5.09244926377785_wp, 1.82395682951956_wp, & - & 3.73233690195010_wp, -5.74198777973861_wp, 4.00397638723427_wp, & - & 6.81305583067861_wp, -5.23478305505100_wp, 0.84181757850332_wp, & - & 8.32651037080541_wp, -6.27761170028085_wp, 2.77826741369310_wp, & - & 7.18930164181526_wp, -6.53483479739171_wp, 4.20703795330612_wp, & - & 6.92150744269002_wp, -6.42423563881976_wp, -0.84600037439096_wp, & - & 7.79700369915555_wp, -2.57312992561942_wp, 0.17536976028259_wp, & - & 6.29203608472598_wp, -1.63892325608139_wp, -1.88656905005969_wp, & - & 7.14424961136221_wp, -1.02265632319745_wp, -4.21522221586895_wp, & - & 5.74884371666377_wp, -0.93993421959222_wp, -6.04415109821061_wp, & - & 9.85346369971059_wp, -0.34493446296585_wp, -4.44925183904305_wp, & - & 11.10369929531118_wp, 1.16050692440512_wp, -2.69466751087552_wp, & - & 13.60102427963728_wp, 1.84094403320177_wp, -3.07750106640408_wp, & - & 14.87071389256069_wp, 1.02742909067580_wp, -5.21818777486650_wp, & - & 13.62867824577475_wp, -0.43970162177492_wp, -6.99900029232176_wp, & - & 11.12857518862883_wp, -1.10058730663001_wp, -6.62215913615899_wp, & - & 10.12544944506200_wp, -2.22935263919387_wp, -8.01239176157645_wp, & - & 14.61399690104017_wp, -1.05501490837713_wp, -8.68805610640805_wp, & - & 16.82969309541321_wp, 1.55352561784152_wp, -5.51038202215573_wp, & - & 14.56336107391366_wp, 3.01617997030377_wp, -1.70078080272236_wp, & - & 10.10364793716325_wp, 1.82779557593624_wp, -1.03565574792613_wp, & - & 4.44789716772231_wp, -2.14638203181252_wp, -1.75377902279299_wp, & - & 7.65649430197261_wp, -0.93019506774360_wp, 2.48608724258786_wp, & - & 5.68606140567588_wp, 0.75277614320481_wp, 2.87641442326019_wp, & - & 5.54105367548906_wp, 2.13612665304333_wp, 5.09291609602019_wp, & - & 7.36899800970274_wp, 1.84496195213717_wp, 6.94420672264969_wp, & - & 9.34031335281618_wp, 0.16048616574779_wp, 6.57432265205073_wp, & - & 9.47492767933860_wp, -1.22058982660547_wp, 4.35683012302981_wp, & - & 10.99066489411268_wp, -2.56873559858273_wp, 4.05860593053675_wp, & - & 10.77232312283835_wp, -0.07823692377195_wp, 8.02123940448809_wp, & - & 7.25497128542544_wp, 2.92907458474438_wp, 8.67906628566800_wp, & - & 3.99004733324701_wp, 3.44000682122569_wp, 5.38097191476319_wp, & - & 4.25346598365691_wp, 0.98335917704217_wp, 1.42864426000057_wp, & - & 9.75526108547830_wp, -2.73430178671873_wp, -0.43650459888694_wp],& - & shape(xyz)) - call init(mol, sym, xyz) -end subroutine taxol - - -subroutine pdb_4qxx(mol) - use xtb_mctc_filetypes, only : fileType - use xtb_type_vendordata, only : pdb_data - type(TMolecule), intent(out) :: mol - integer, parameter :: nat = 76 - character(len=*), parameter :: sym(nat) = [character(len=4) ::& - & "N", "C", "C", "O", "H", "H", "H", "H", "H", "N", "C", "C", "O", & - & "C", "C", "O", "N", "H", "H", "H", "H", "H", "H", "N", "C", "C", & - & "O", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", & - & "H", "H", "H", "N", "C", "C", "O", "C", "C", "C", "H", "H", "H", & - & "H", "H", "H", "H", "H", "H", "N", "C", "C", "O", "C", "O", "O", & - & "H", "H", "H", "H", "H", "O", "H", "H", "O", "H", "H"] - real(wp), parameter :: xyz(3, nat) = reshape([& - & -1.55146500437301_wp, -3.91551216694383_wp, 31.38645829187747_wp, & - & -3.22198274355175_wp, -4.43140735110197_wp, 29.26618577676599_wp, & - & -1.82925471891971_wp, -5.68429565548603_wp, 27.10622901671928_wp, & - & 0.48754929491868_wp, -5.63516278080430_wp, 27.00796326735582_wp, & - & -4.02511627200307_wp, -2.65506495876259_wp, 28.60100224261338_wp, & - & -4.74510185868531_wp, -5.66728812194235_wp, 29.89357479193267_wp, & - & -2.57758619484140_wp, -3.29190260367575_wp, 32.86989316207578_wp, & - & -0.28345889239458_wp, -2.57947592079070_wp, 30.88568091531371_wp, & - & -0.63116846706527_wp, -5.51422032004928_wp, 31.87589731274545_wp, & - & -3.25221835874051_wp, -6.80868259531787_wp, 25.36957086931514_wp, & - & -2.15617730814812_wp, -8.16928527881187_wp, 23.22662164281209_wp, & - & -3.30324095937153_wp, -7.36993120225914_wp, 20.72651421189187_wp, & - & -5.58414018017328_wp, -6.95986067126165_wp, 20.54699024670863_wp, & - & -2.55679920939913_wp, -11.01143310655488_wp, 23.51952916495316_wp, & - & -1.28312391957281_wp, -12.07723854195851_wp, 25.85712016423382_wp, & - & 0.98076776768526_wp, -11.72008033754134_wp, 26.25963179143412_wp, & - & -2.73632317458237_wp, -13.39248780266937_wp, 27.41236462050542_wp, & - & -5.15139293778421_wp, -6.72175520165020_wp, 25.53397702690399_wp, & - & -0.13228081645081_wp, -7.79134008895242_wp, 23.17370931623177_wp, & - & -1.78579102208587_wp, -11.95818580715279_wp, 21.86034978147020_wp, & - & -4.57880597514716_wp, -11.39315774831292_wp, 23.62724354406310_wp, & - & -4.58636487894435_wp, -13.64004190202731_wp, 27.00985299330512_wp, & - & -1.99555060245786_wp, -14.14837818238826_wp, 28.99973441791509_wp, & - & -1.71398143601258_wp, -7.18662778517731_wp, 18.79143483981153_wp, & - & -2.62293961762454_wp, -6.75765999468685_wp, 16.22518700066590_wp, & - & -1.47965541829972_wp, -8.80612292372503_wp, 14.56789734313224_wp, & - & 0.82581023984288_wp, -9.04800784523507_wp, 14.44317543047863_wp, & - & -1.84626225246338_wp, -4.12905119921442_wp, 15.27087539627081_wp, & - & -2.87994234672896_wp, -3.15395260937705_wp, 12.72919399446605_wp, & - & -2.31491428788909_wp, -0.36093765631577_wp, 12.41549948688271_wp, & - & -1.81791636322392_wp, -4.55234981185699_wp, 10.47097148505588_wp, & - & 0.16251643163956_wp, -7.34725449086758_wp, 19.10323962144556_wp, & - & -4.67707172451061_wp, -6.91828670037711_wp, 16.19117193357855_wp, & - & -2.42640811889763_wp, -2.77600741951761_wp, 16.71084656963529_wp, & - & 0.20975958037199_wp, -4.08558750238058_wp, 15.16694046905946_wp, & - & -4.92462582386855_wp, -3.39772725683640_wp, 12.73108372041535_wp, & - & -3.06702521570938_wp, 0.67841161579770_wp, 14.02743572163324_wp, & - & -3.19552658026159_wp, 0.32692258922842_wp, 10.68451051732646_wp, & - & -0.27778971454669_wp, -0.08125821581978_wp, 12.30778510777277_wp, & - & -2.20719990877915_wp, -6.56679767380783_wp, 10.66372353188419_wp, & - & -2.70041838154572_wp, -3.84559230681984_wp, 8.74943114524611_wp, & - & 0.21731848416918_wp, -4.25188338591874_wp, 10.37270573569242_wp, & - & -3.08970192710095_wp, -10.24987354898810_wp, 13.28288369761014_wp, & - & -2.20153073093126_wp, -12.20762963246002_wp, 11.56323308374967_wp, & - & -3.38449917519132_wp, -11.77299266412166_wp, 8.98564688890827_wp, & - & -5.69563401118181_wp, -11.73330841918642_wp, 8.73053388575314_wp, & - & -2.96120056254874_wp, -14.87592267286769_wp, 12.45896318371655_wp, & - & -1.91240266068878_wp, -16.88281163102133_wp, 10.64482627239122_wp, & - & -2.04657320308889_wp, -15.34457470829340_wp, 15.15182266146508_wp, & - & -4.96619979475309_wp, -9.98153246418790_wp, 13.50398163367791_wp, & - & -0.15117807594378_wp, -12.09802552740078_wp, 11.40260637805940_wp, & - & -5.01722239538411_wp, -15.00253431147060_wp, 12.44384537612217_wp, & - & -2.46231291193427_wp, -18.75741977272417_wp, 11.30056117679736_wp, & - & -2.67207249230626_wp, -16.56533767153940_wp, 8.75699004904330_wp, & - & 0.14172944619729_wp, -16.75053081457053_wp, 10.58813449391230_wp, & - & -2.60215263218227_wp, -17.23619038353991_wp, 15.74708633549371_wp, & - & 0.00566917784789_wp, -15.17827882475524_wp, 15.21796306969049_wp, & - & -2.88939097647544_wp, -13.95184668366135_wp, 16.41415959559562_wp, & - & -1.82547526702111_wp, -11.43662144514676_wp, 7.06001614657440_wp, & - & -2.88372179862755_wp, -11.12670638946201_wp, 4.54857035995840_wp, & - & -2.28089922080174_wp, -13.38870835077078_wp, 2.88939097647544_wp, & - & -0.82581023984288_wp, -15.07245417159460_wp, 3.59425875556331_wp, & - & -1.94830745372543_wp, -8.68518046297001_wp, 3.33914575240818_wp, & - & 0.68219106769630_wp, -8.79100511613065_wp, 2.91017796191771_wp, & - & -3.28245397392927_wp, -13.56445286405542_wp, 0.81069243224851_wp, & - & 0.06236095632681_wp, -11.39693720021151_wp, 7.33213668327320_wp, & - & -4.93218472766574_wp, -11.00198447680840_wp, 4.73187377704023_wp, & - & -2.91584713976561_wp, -8.40739074842332_wp, 1.54201637462653_wp, & - & -2.36971634041871_wp, -7.10347984340824_wp, 4.58825460489364_wp, & - & 1.23399104489108_wp, -7.23954011175764_wp, 2.14861840435094_wp, & - & 1.76689376259290_wp, -9.77933178761310_wp, 31.18425761530267_wp, & - & 1.50044240374199_wp, -10.43506669201923_wp, 29.51940905397182_wp, & - & 3.15395260937705_wp, -8.61904005474461_wp, 31.15969117796181_wp, & - & 1.30580063096438_wp, -15.88881578169100_wp, 33.78641024748494_wp, & - & 2.63049852142173_wp, -15.35402333803989_wp, 34.89567937972240_wp, & - & 1.87649786765214_wp, -15.79055003232754_wp, 32.07242881147236_wp],& - & shape(xyz)) - type(pdb_data), parameter :: pdb(nat) = [& - & pdb_data(name=" N ", residue="GLY", residue_number=1), & - & pdb_data(name=" CA ", residue="GLY", residue_number=1), & - & pdb_data(name=" C ", residue="GLY", residue_number=1), & - & pdb_data(name=" O ", residue="GLY", residue_number=1), & - & pdb_data(name=" HA2", residue="GLY", residue_number=1), & - & pdb_data(name=" HA3", residue="GLY", residue_number=1), & - & pdb_data(name=" H1 ", residue="GLY", residue_number=1), & - & pdb_data(name=" H2 ", residue="GLY", residue_number=1), & - & pdb_data(name=" H3 ", residue="GLY", residue_number=1), & - & pdb_data(name=" N ", residue="ASN", residue_number=2), & - & pdb_data(name=" CA ", residue="ASN", residue_number=2), & - & pdb_data(name=" C ", residue="ASN", residue_number=2), & - & pdb_data(name=" O ", residue="ASN", residue_number=2), & - & pdb_data(name=" CB ", residue="ASN", residue_number=2), & - & pdb_data(name=" CG ", residue="ASN", residue_number=2), & - & pdb_data(name=" OD1", residue="ASN", residue_number=2), & - & pdb_data(name=" ND2", residue="ASN", residue_number=2), & - & pdb_data(name=" H ", residue="ASN", residue_number=2), & - & pdb_data(name=" HA ", residue="ASN", residue_number=2), & - & pdb_data(name=" HB2", residue="ASN", residue_number=2), & - & pdb_data(name=" HB3", residue="ASN", residue_number=2), & - & pdb_data(name="HD21", residue="ASN", residue_number=2), & - & pdb_data(name="HD22", residue="ASN", residue_number=2), & - & pdb_data(name=" N ", residue="LEU", residue_number=3), & - & pdb_data(name=" CA ", residue="LEU", residue_number=3), & - & pdb_data(name=" C ", residue="LEU", residue_number=3), & - & pdb_data(name=" O ", residue="LEU", residue_number=3), & - & pdb_data(name=" CB ", residue="LEU", residue_number=3), & - & pdb_data(name=" CG ", residue="LEU", residue_number=3), & - & pdb_data(name=" CD1", residue="LEU", residue_number=3), & - & pdb_data(name=" CD2", residue="LEU", residue_number=3), & - & pdb_data(name=" H ", residue="LEU", residue_number=3), & - & pdb_data(name=" HA ", residue="LEU", residue_number=3), & - & pdb_data(name=" HB2", residue="LEU", residue_number=3), & - & pdb_data(name=" HB3", residue="LEU", residue_number=3), & - & pdb_data(name=" HG ", residue="LEU", residue_number=3), & - & pdb_data(name="HD11", residue="LEU", residue_number=3), & - & pdb_data(name="HD12", residue="LEU", residue_number=3), & - & pdb_data(name="HD13", residue="LEU", residue_number=3), & - & pdb_data(name="HD21", residue="LEU", residue_number=3), & - & pdb_data(name="HD22", residue="LEU", residue_number=3), & - & pdb_data(name="HD23", residue="LEU", residue_number=3), & - & pdb_data(name=" N ", residue="VAL", residue_number=4), & - & pdb_data(name=" CA ", residue="VAL", residue_number=4), & - & pdb_data(name=" C ", residue="VAL", residue_number=4), & - & pdb_data(name=" O ", residue="VAL", residue_number=4), & - & pdb_data(name=" CB ", residue="VAL", residue_number=4), & - & pdb_data(name=" CG1", residue="VAL", residue_number=4), & - & pdb_data(name=" CG2", residue="VAL", residue_number=4), & - & pdb_data(name=" H ", residue="VAL", residue_number=4), & - & pdb_data(name=" HA ", residue="VAL", residue_number=4), & - & pdb_data(name=" HB ", residue="VAL", residue_number=4), & - & pdb_data(name="HG11", residue="VAL", residue_number=4), & - & pdb_data(name="HG12", residue="VAL", residue_number=4), & - & pdb_data(name="HG13", residue="VAL", residue_number=4), & - & pdb_data(name="HG21", residue="VAL", residue_number=4), & - & pdb_data(name="HG22", residue="VAL", residue_number=4), & - & pdb_data(name="HG23", residue="VAL", residue_number=4), & - & pdb_data(name=" N ", residue="SER", residue_number=5), & - & pdb_data(name=" CA ", residue="SER", residue_number=5), & - & pdb_data(name=" C ", residue="SER", residue_number=5), & - & pdb_data(name=" O ", residue="SER", residue_number=5), & - & pdb_data(name=" CB ", residue="SER", residue_number=5), & - & pdb_data(name=" OG ", residue="SER", residue_number=5), & - & pdb_data(name=" OXT", residue="SER", residue_number=5), & - & pdb_data(name=" H ", residue="SER", residue_number=5), & - & pdb_data(name=" HA ", residue="SER", residue_number=5), & - & pdb_data(name=" HB2", residue="SER", residue_number=5), & - & pdb_data(name=" HB3", residue="SER", residue_number=5), & - & pdb_data(name=" HG ", residue="SER", residue_number=5), & - & pdb_data(name=" O ", residue="HOH", residue_number=101, het=.true.), & - & pdb_data(name=" H1 ", residue="HOH", residue_number=101, het=.true.), & - & pdb_data(name=" H2 ", residue="HOH", residue_number=101, het=.true.), & - & pdb_data(name=" O ", residue="HOH", residue_number=102, het=.true.), & - & pdb_data(name=" H1 ", residue="HOH", residue_number=102, het=.true.), & - & pdb_data(name=" H2 ", residue="HOH", residue_number=102, het=.true.)] - call init(mol, sym, xyz) - mol%ftype = fileType%pdb - mol%pdb = pdb -end subroutine pdb_4qxx - - -subroutine manganese(mol) - type(TMolecule), intent(out) :: mol - integer, parameter :: nat = 37 - character(len=*), parameter :: sym(nat) = [character(len=4) ::& - & "Mn", "S ", "C ", "C ", "Cl", "C ", "Cl", "C ", "Cl", "C ", "Cl", & - & "C ", "S ", "S ", "C ", "C ", "Cl", "C ", "Cl", "C ", "Cl", "C ", & - & "Cl", "C ", "S ", "S ", "C ", "C ", "Cl", "C ", "Cl", "C ", "Cl", & - & "C ", "Cl", "C ", "S "] - real(wp), parameter :: xyz(3, nat) = reshape([& - & 16.92179988988945_wp, 18.98986097777520_wp, 3.24087546770245_wp, & - & 19.63586152587131_wp, 20.32013129211184_wp, 0.11672364757322_wp, & - & 22.42490162937085_wp, 18.63498480641440_wp, 0.51123530893977_wp, & - & 24.43533854799430_wp, 18.96679044749580_wp, -1.16619107933701_wp, & - & 24.10320655124145_wp, 21.04804012175429_wp, -3.62199123975962_wp, & - & 26.67304619249890_wp, 17.63473528700005_wp, -0.86283412858670_wp, & - & 29.10641492795817_wp, 18.06077343535132_wp, -2.93237789545227_wp, & - & 26.92967173230385_wp, 15.94170921101183_wp, 1.14409564764744_wp, & - & 29.67819006432741_wp, 14.30306793606362_wp, 1.52713667250176_wp, & - & 24.94495171617919_wp, 15.59872810861147_wp, 2.82212599233761_wp, & - & 25.24296074249298_wp, 13.52507399883359_wp, 5.28918929736323_wp, & - & 22.68267158721068_wp, 16.92807661463004_wp, 2.53303571661413_wp, & - & 20.20875462411216_wp, 16.47769596146290_wp, 4.63913679888663_wp, & - & 18.00855803970110_wp, 22.47123033971641_wp, 5.62523321580372_wp, & - & 16.61135949039080_wp, 22.08499945745968_wp, 8.57009936519192_wp, & - & 17.00003397727257_wp, 23.86543631901340_wp, 10.47904533917425_wp, & - & 18.88891635290602_wp, 26.42371499485825_wp, 9.87802385915071_wp, & - & 15.88411546633731_wp, 23.57816490451612_wp, 12.83421891560495_wp, & - & 16.38872067178397_wp, 25.76827696639874_wp, 15.14417153904157_wp, & - & 14.34348520569459_wp, 21.49009369752586_wp, 13.30913898303189_wp, & - & 12.96097870872229_wp, 21.12987678268715_wp, 16.19802483576108_wp, & - & 13.94509129133780_wp, 19.70979440802124_wp, 11.42632943070910_wp, & - & 12.06113958865126_wp, 17.13940636829330_wp, 11.99208881349134_wp, & - & 15.06583087111491_wp, 19.97579506723324_wp, 9.05128897640084_wp, & - & 14.57279532382023_wp, 17.72326932566981_wp, 6.71893913204056_wp, & - & 13.67978794100109_wp, 21.26749909850624_wp, 1.39841364309570_wp, & - & 11.89907990377364_wp, 19.12401451264176_wp, -0.33337902690679_wp, & - & 9.71226031141248_wp, 19.90517204008351_wp, -1.58848435777456_wp, & - & 8.80692038807563_wp, 23.00512724224015_wp, -1.38200628651352_wp, & - & 8.28045861229940_wp, 18.20608901448260_wp, -2.98007306663178_wp, & - & 5.61062695702381_wp, 19.19334345546141_wp, -4.49071280954136_wp, & - & 9.02964500024056_wp, 15.68171863620897_wp, -3.14110927593525_wp, & - & 7.27555526478972_wp, 13.58529918689250_wp, -4.84826842332567_wp, & - & 11.20095088742098_wp, 14.88598243998618_wp, -1.90593885307921_wp, & - & 12.13599654679039_wp, 11.79301714514339_wp, -2.09252037776529_wp, & - & 12.65253499366167_wp, 16.57942293287508_wp, -0.49502372796594_wp, & - & 15.35828807156226_wp, 15.55907882360629_wp, 1.05562907219407_wp],& - & shape(xyz)) - real(wp), parameter :: charge = -2.0_wp - call init(mol, sym, xyz, chrg=charge) -end subroutine manganese - - -subroutine vcpco4(mol) - type(TMolecule), intent(out) :: mol - integer, parameter :: nat = 19 - character(len=*), parameter :: sym(nat) = [character(len=4) ::& - & "V", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "C", "C", "C", & - & "C", "O", "O", "O", "O"] - real(wp), parameter :: xyz(3, nat) = reshape([& - & 0.01825776267725_wp, 0.13110550404250_wp, -0.00041948324548_wp, & - & -1.89470237617899_wp, 4.08642287701680_wp, -0.00030420996203_wp, & - & -0.30782201031402_wp, 3.88425999400855_wp, 2.20719428591717_wp, & - & 2.27116070415413_wp, 3.55786274705629_wp, 1.36798210568814_wp, & - & 2.27143282469211_wp, 3.55811030115682_wp, -1.36783652495488_wp, & - & -0.30737225553597_wp, 3.88461526248869_wp, -2.20751735722155_wp, & - & -3.93427226450870_wp, 4.35896104443439_wp, -0.00049696200977_wp, & - & -0.94195923983321_wp, 3.98951206070242_wp, 4.16170760886828_wp, & - & 3.92482020592999_wp, 3.39076372920244_wp, 2.58034524280125_wp, & - & 3.92534932919828_wp, 3.39117568946133_wp, -2.57987462920319_wp, & - & -0.94109563507031_wp, 3.99017157506183_wp, -4.16214784318207_wp, & - & -3.29850987066545_wp, -1.29654655258453_wp, 0.00027026672926_wp, & - & -0.17610811102747_wp, -1.64797888903101_wp, -3.13400275137814_wp, & - & -0.17602496308531_wp, -1.64828313491028_wp, 3.13280851640703_wp, & - & 2.94080399470195_wp, -1.97941414538782_wp, -0.00023240037562_wp, & - & -5.38907023452527_wp, -2.16777069054547_wp, 0.00282139677283_wp, & - & -0.29329379714738_wp, -2.74172581747386_wp, -5.11399524942367_wp, & - & -0.29324466427246_wp, -2.74226249964599_wp, 5.11269330007294_wp, & - & 4.79632024388083_wp, -3.27840609987675_wp, 0.00107528998745_wp],& - & shape(xyz)) - call init(mol, sym, xyz) -end subroutine vcpco4 - - -subroutine feco5(mol) - type(TMolecule), intent(out) :: mol - integer, parameter :: nat = 11 - character(len=*), parameter :: sym(nat) = [character(len=4) ::& - & "fe", "c", "c", "c", "c", "c", "o", "o", "o", "o", "o"] - real(wp), parameter :: xyz(3, nat) = reshape([& - & -0.00000000000000_wp, 0.00414196770719_wp, 0.00000003847382_wp, & - & 0.00000000000000_wp, 3.39649674965194_wp, -0.00000185125214_wp, & - & 2.92058469648008_wp, -1.71911047193131_wp, 0.00000192819978_wp, & - & -2.92058469648008_wp, -1.71911047193131_wp, 0.00000192819978_wp, & - & 0.00000000000000_wp, 0.02144618830643_wp, 3.39858524690276_wp, & - & -0.00000000000000_wp, 0.02144618830643_wp, -3.39858516995512_wp, & - & 0.00000000000000_wp, 5.64401208242199_wp, -0.00000185125214_wp, & - & 4.85252146340858_wp, -2.86696025455742_wp, 0.00000003847382_wp, & - & -4.85252146340858_wp, -2.86696025455742_wp, 0.00000003847382_wp, & - & 0.00000000000000_wp, 0.03728587128806_wp, 5.63976243880901_wp, & - & -0.00000000000000_wp, 0.03728776101402_wp, -5.63976236186137_wp],& - & shape(xyz)) - call init(mol, sym, xyz) -end subroutine feco5 - - -subroutine bug332(mol) - use xtb_mctc_filetypes, only : fileType - use xtb_type_vendordata, only : sdf_data - type(TMolecule), intent(out) :: mol - integer, parameter :: nat = 13 - character(len=*), parameter :: sym(nat) = [character(len=4) ::& - & "O", "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H"] - real(wp), parameter :: xyz(3, nat) = reshape([& - & 2.81493577407313_wp, -4.24016708503309_wp, -0.05196746360567_wp, & - & 1.60154274202939_wp, -2.27863154966258_wp, -0.01417294461973_wp, & - & 2.83099844464216_wp, 0.08806122923725_wp, 0.44597532403414_wp, & - & 1.46340377513576_wp, 2.31302456193979_wp, 0.48452573339981_wp, & - & -1.07355331179575_wp, 2.33456743776178_wp, 0.09675396860402_wp, & - & -2.54527188110842_wp, -0.01870828689804_wp, -0.38777176479579_wp, & - & -0.96848454901482_wp, -2.31018997301585_wp, -0.41441690068088_wp, & - & 4.85281623779525_wp, 0.06500657265582_wp, 0.75551243452903_wp, & - & 2.44870688509933_wp, 4.07557195484931_wp, 0.83261325326035_wp, & - & -2.07113964042975_wp, 4.12319304877160_wp, 0.14021766543785_wp, & - & -3.51470129309789_wp, 0.11451739252741_wp, -2.22137285339888_wp, & - & -4.00017188947235_wp, -0.25964834543344_wp, 1.07695481850448_wp, & - & -1.83832540347633_wp, -4.00659695769996_wp, -0.74266229807381_wp], & - & shape(xyz)) - integer, parameter :: bonds(3, 13) = reshape([ & - & 1, 2, 2, & - & 2, 3, 1, & - & 3, 4, 2, & - & 3, 8, 1, & - & 4, 5, 1, & - & 4, 9, 1, & - & 5, 6, 1, & - & 5, 10, 1, & - & 6, 7, 1, & - & 6, 11, 1, & - & 6, 12, 1, & - & 7, 2, 1, & - & 7, 13, 1], & - & shape(bonds)) - integer, parameter :: charge_at = 5 - real(wp), parameter :: charge = 1.0_wp - integer :: ibond - - call init(mol, sym, xyz, chrg=charge) - mol%ftype = fileType%sdf - - allocate(mol%sdf(nat), source=sdf_data()) - mol%sdf(charge_at)%charge = nint(charge) - - call mol%bonds%allocate(size=size(bonds, 2), order=size(bonds, 1)) - do ibond = 1, size(bonds, 2) - call mol%bonds%push_back(bonds(:, ibond)) - end do - -end subroutine bug332 - - -end module xtb_test_molstock diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/pbc_tools.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/pbc_tools.f90 deleted file mode 100644 index b4c5544..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/pbc_tools.f90 +++ /dev/null @@ -1,99 +0,0 @@ -subroutine test_pbc_tools_convert - use xtb_mctc_accuracy, only : wp - use assertion - use xtb_pbc_tools - implicit none - real(wp),parameter :: thr = 1.0e-10_wp - real(wp),parameter :: cellpar(6) = & - [9.09903131_wp, 9.09903131_wp, 30.46049560_wp, 90.0_wp, 90.0_wp, 120.0_wp] - real(wp),parameter :: lattice(3,3) = reshape(& - &[5.9598811567890_wp, 2.1071361905157_wp, 3.6496669404404_wp, & - & 0.0000000000000_wp, 6.3214085715472_wp, 3.6496669404404_wp, & - & 0.0000000000000_wp, 0.0000000000000_wp, 7.2993338808807_wp], & - & shape(lattice)) - real(wp) :: dlat(3,3),rlat(3,3),volume,cpar(6),center(3) - - call cell_to_dlat(cellpar,dlat) - call assert_close(cellpar(1),dlat(1,1),thr) - call assert_close(dlat(1,3),-13.648544412579_wp,thr) - call assert_close(dlat(3,3), 26.878966813429_wp,thr) - - call cell_to_rlat(cellpar,rlat) - call assert_close(rlat(1,1), 0.69053343077018_wp,thr) - call assert_close(rlat(2,1),-0.96832302603374_wp,thr) - call assert_close(rlat(3,2), 0.19327597283376_wp,thr) - - volume = cell_to_dvol(cellpar) - call assert_close(volume,1292.0766773144_wp,thr) - - call dlat_to_cell(lattice,cpar) - call assert_close(cpar(1),cpar(2),thr) - call assert_close(cpar(3),7.2993338808807_wp,thr) - call assert_close(cpar(4),1.0471975511966_wp,thr) - - call dlat_to_rlat(lattice,rlat) - call assert_close(rlat(1,1), 1.0542467445047_wp,thr) - call assert_close(rlat(1,3),-.35141558150155_wp,thr) - call assert_close(rlat(2,2), .99395336277746_wp,thr) - - volume = dlat_to_dvol(lattice) - call assert_close(volume, 275.00126402469_wp,thr) - - center = get_center_dlat(lattice) - call assert_close(center(1),2.9799405783945_wp,thr) - call assert_close(center(2),4.2142723810314_wp,thr) - - call terminate(afail) - -end subroutine test_pbc_tools_convert - -subroutine test_pbc_tools_cutoff - use xtb_mctc_accuracy, only : wp - use assertion - use xtb_pbc_tools - use xtb_pbc - implicit none - real(wp),parameter :: thr = 1.0e-10_wp - real(wp),parameter :: lattice_1(3,3) = reshape(& - &[9.0990313100000_wp, 0.0000000000000_wp, 0.0000000000000_wp, & - & 7.4082581428274_wp, 5.2829993440840_wp, 0.0000000000000_wp, & - &-13.648544412579_wp, -4.3680854682659_wp, 26.878966813429_wp], & - & shape(lattice_1)) - real(wp),parameter :: lattice_2(3,3) = reshape(& - &[5.9598811567890_wp, 2.1071361905157_wp, 3.6496669404404_wp, & - & 0.0000000000000_wp, 6.3214085715472_wp, 3.6496669404404_wp, & - & 0.0000000000000_wp, 0.0000000000000_wp, 7.2993338808807_wp], & - & shape(lattice_2)) - real(wp),parameter :: rthr_1 = 40.0_wp ** 2 - real(wp),parameter :: rthr_2 = 70.0_wp ** 2 - real(wp),parameter :: rthr_3 = 100.0_wp ** 2 - integer :: rep(3) - - call get_realspace_cutoff(lattice_1,rthr_1,rep) - call assert_eq(rep(1), 8) - call assert_eq(rep(3), 2) - - call get_realspace_cutoff(lattice_1,rthr_2,rep) - call assert_eq(rep(2),14) - call assert_eq(rep(3), 3) - - call get_realspace_cutoff(lattice_1,rthr_3,rep) - call assert_eq(rep(1),20) - call assert_eq(rep(2),20) - call assert_eq(rep(3), 4) - - call get_realspace_cutoff(lattice_2,rthr_1,rep) - call assert_eq(rep(1),rep(2)) - call assert_eq(rep(3), 7) - - call get_realspace_cutoff(lattice_2,rthr_2,rep) - call assert_eq(rep(1),rep(3)) - call assert_eq(rep(2),12) - - call get_realspace_cutoff(lattice_2,rthr_3,rep) - call assert_eq(rep(3),rep(2)) - call assert_eq(rep(1),17) - - call terminate(afail) - -end subroutine test_pbc_tools_cutoff diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/peeq.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/peeq.f90 deleted file mode 100644 index b8fec32..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/peeq.f90 +++ /dev/null @@ -1,361 +0,0 @@ -subroutine test_peeq_sp - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - use assertion - - use xtb_mctc_systools - - use xtb_type_options - use xtb_type_molecule - use xtb_type_wavefunction - use xtb_type_basisset - use xtb_type_param - use xtb_type_data - use xtb_type_environment - use xtb_solv_gbsa - - use xtb_setparam, only : gfn_method - - use xtb_pbc_tools - use xtb_basis - use xtb_peeq - use xtb_readparam - use xtb_paramset - - use xtb_xtb_data - use xtb_xtb_gfn0 - - implicit none - - real(wp),parameter :: thr = 1.0e-7_wp - ! SiO2 - integer, parameter :: nat = 3 - integer, parameter :: at(nat) = [8,14,8] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[4.51379029_wp, 8.29324256_wp, -0.60000000_wp, & - & 0.56666667_wp, 0.56666667_wp, -0.60000000_wp, & - & 0.96666667_wp, 0.96666667_wp, 1.20000001_wp],& - & shape(xyz)) - real(wp),parameter :: lattice(3,3) = reshape(& - &[6.04712363_wp, 0.00000000_wp, 0.00000000_wp, & - & 0.00000000_wp, 9.82657590_wp, 0.00000000_wp, & - & 0.00000000_wp, 0.00000000_wp, 13.22808290_wp], & - & shape(lattice)) - real(wp),parameter :: et = 300.0_wp - integer, parameter :: prlevel = 2 - logical, parameter :: lgrad = .true. - logical, parameter :: ccm = .true. - logical, parameter :: restart = .false. - real(wp),parameter :: acc = 1.0_wp - - type(TMolecule) :: mol - type(TEnvironment) :: env - type(TWavefunction) :: wfn - type(TBasisset) :: basis - type(scc_results) :: res - type(TxTBData) :: xtbData - type(TBorn), allocatable :: gbsa - - real(wp) :: energy - real(wp) :: hl_gap - real(wp), allocatable :: gradient(:,:) - real(wp) :: sigma(3,3) - - integer, parameter :: wsc_rep(3) = [1,1,1] ! FIXME - - character(len=*), parameter :: p_fnv_gfn0 = 'param_gfn0-xtb.txt' - character(len=:), allocatable :: fnv - type(TxTBParameter) :: globpar - integer :: ipar - logical :: exist - - logical :: okbas,diff - - gfn_method = 0 - call init(env) - - call init(mol, at, xyz, lattice=lattice) - - allocate( gradient(3,mol%n) ) - energy = 0.0_wp - gradient = 0.0_wp - sigma = 0.0_wp - - ! give an optional summary on the geometry used - call print_pbcsum(stdout,mol) - - ! we will try an internal parameter file first to avoid IO - call use_parameterset(p_fnv_gfn0,globpar,xtbData,exist) - ! no luck, we have to fire up some IO to get our parameters - if (.not.exist) then - ! let's check if we can find the parameter file - call rdpath(env%xtbpath,p_fnv_gfn0,fnv,exist) - ! maybe the user provides a local parameter file, this was always - ! an option in `xtb', so we will give it a try - if (.not.exist) fnv = p_fnv_gfn0 - call open_file(ipar,fnv,'r') - if (ipar.eq.-1) then - ! at this point there is no chance to recover from this error - ! THEREFORE, we have to kill the program - call env%error("Parameter file '"//fnv//"' not found!") - call terminate(1) - return - endif - call readParam(env,ipar,globpar,xtbData,.true.) - call close_file(ipar) - endif - - call newBasisset(xtbData,mol%n,mol%at,basis,okbas) - - call wfn%allocate(mol%n,basis%nshell,basis%nao) - wfn%nel = idint(sum(mol%z)) - mol%chrg - wfn%nopen = 0 - wfn%q = mol%chrg / real(mol%n,wp) - - call mctc_mute - - call peeq(env,mol,wfn,basis,xtbData,gbsa,hl_gap,et,prlevel,lgrad,.true.,acc, & - & energy,gradient,sigma,res) - - call assert_close(energy,-7.3570001012578_wp,thr) - call assert_close(hl_gap, 2.1170422163611_wp,1.0e-4_wp) - call assert_close(norm2(gradient),4.6531382100157_wp,thr) - call assert_close(gradient(1,1),0.0171831109909_wp,thr) - call assert_close(gradient(3,2),3.1002099423654_wp,thr) - - call assert_close(sigma(1,1),-0.48669769112351_wp,thr) - call assert_close(sigma(2,1),-0.33613693973170_wp,thr) - call assert_close(sigma(2,3), -1.3504590911322_wp,thr) - - call assert_close(res%e_elec,-8.303090012925_wp,thr) - call assert_close(res%e_es, -0.126523327000_wp,thr) - call assert_close(res%e_disp,-0.004101334765_wp,thr) - call assert_close(res%e_rep, 1.076714573432_wp,thr) - call assert_close(res%e_xb, 0.000000000000_wp,thr) - - ! reset for reevaluatuation without CCM - energy = 0.0_wp - gradient = 0.0_wp - sigma = 0.0_wp - - call peeq(env,mol,wfn,basis,xtbData,gbsa,hl_gap,et,prlevel,lgrad,.false.,acc, & - & energy,gradient,sigma,res) - - call assert_close(energy,-7.3514275392244_wp,thr) - call assert_close(hl_gap, 2.2269146636198_wp,1.0e-4_wp) - call assert_close(norm2(gradient),4.6440176418778_wp,thr) - call assert_close(gradient(1,1),0.0078432890861_wp,thr) - call assert_close(gradient(3,2),3.0969842115048_wp,thr) - - call assert_close(sigma(1,1),-0.51138347441108_wp,thr) - call assert_close(sigma(2,1),-0.31805950090099_wp,thr) - call assert_close(sigma(2,3), -1.3396127658627_wp,thr) - - call assert_close(res%e_elec,-8.297517450892_wp,thr) - call assert_close(res%e_es, -0.126523327000_wp,thr) - call assert_close(res%e_disp,-0.004101334765_wp,thr) - call assert_close(res%e_rep, 1.076714573432_wp,thr) - call assert_close(res%e_xb, 0.000000000000_wp,thr) - - call terminate(afail) - -end subroutine test_peeq_sp - -subroutine test_peeq_api - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - use assertion - - use xtb_type_options - use xtb_type_molecule - use xtb_type_restart - use xtb_type_data - use xtb_type_param - use xtb_type_environment - - use xtb_pbc_tools - - use xtb_xtb_calculator, only : TxTBCalculator - use xtb_main_setup, only : newXTBCalculator, newWavefunction - - implicit none - - real(wp),parameter :: thr = 1.0e-10_wp - ! CaF2 - integer, parameter :: nat = 3 - integer, parameter :: at(nat) = [9,9,20] - real(wp),parameter :: abc(3,nat) = reshape(& - &[0.25_wp, 0.25_wp, 0.25_wp, & - & 0.75_wp, 0.75_wp, 0.75_wp, & - & 0.00_wp, 0.00_wp, 0.00_wp], shape(abc)) - real(wp),parameter :: lattice(3,3) = reshape(& - &[5.9598811567890_wp, 2.1071361905157_wp, 3.6496669404404_wp, & - & 0.0000000000000_wp, 6.3214085715472_wp, 3.6496669404404_wp, & - & 0.0000000000000_wp, 0.0000000000000_wp, 7.2993338808807_wp], & - & shape(lattice)) - type(peeq_options),parameter :: opt = peeq_options( & - & prlevel = 2, ccm = .true., acc = 1.0_wp, etemp = 300.0_wp, grad = .true. ) - - type(TMolecule) :: mol - type(TEnvironment) :: env - type(TRestart) :: chk - type(scc_results) :: res - type(TxTBCalculator) :: calc - - real(wp) :: energy - real(wp) :: hl_gap - real(wp) :: gradlatt(3,3) - real(wp) :: sigma(3,3),inv_lat(3,3) - real(wp),allocatable :: gradient(:,:) - real(wp),allocatable :: xyz(:,:) - - ! setup the environment variables - call init(env) - - allocate(xyz(3, nat)) - call coord_trafo(nat,lattice,abc,xyz) - call init(mol, at, xyz, lattice=lattice) - - allocate(gradient(3,mol%n)) - energy = 0.0_wp - gradient = 0.0_wp - gradlatt = 0.0_wp - - call mctc_mute - - call newXTBCalculator(env, mol, calc, method=0) - call env%checkpoint("failed setup") - call newWavefunction(env, mol, calc, chk) - - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - inv_lat = mat_inv_3x3(mol%lattice) - call sigma_to_latgrad(sigma,inv_lat,gradlatt) - - call assert_close(hl_gap, 4.9685235017906_wp,thr) - call assert_close(energy,-8.4863996084661_wp,thr) - call assert_close(norm2(gradient),0.33507483384363E-04_wp,thr) - call assert_close(norm2(gradlatt),0.33064163041261E-02_wp,thr) - - call terminate(afail) - -end subroutine test_peeq_api - -subroutine test_peeq_api_srb - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - use assertion - - use xtb_mctc_convert - use xtb_type_options - use xtb_type_molecule - use xtb_type_restart - use xtb_type_data - use xtb_type_param - use xtb_type_environment - - use xtb_pbc_tools - - use xtb_xtb_calculator, only : TxTBCalculator - use xtb_main_setup, only : newXTBCalculator, newWavefunction - - implicit none - - real(wp),parameter :: thr = 1.0e-9_wp - ! CaF2 - integer, parameter :: nat = 32 - integer, parameter :: at(nat) = [8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & - & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[4.5853168464880421_wp, 4.9392326929575878_wp, 4.1894081210748118_wp, & - & 5.8862267152491423_wp, 1.1425258978245871_wp, 6.5015058204768126_wp, & - & 1.4284279616220412_wp, 4.6017511285540875_wp, 3.1465884436348119_wp, & - & 2.3323404704521411_wp, 1.4471801154820869_wp, 0.7121932185858125_wp, & - & 4.7333543155561415_wp, 2.7747291872305868_wp, 3.1951352976178122_wp, & - & 5.6617754419101418_wp, 2.2133191164485870_wp, 2.1235404838618126_wp, & - & 5.3107598618381422_wp, 2.6902988056185868_wp, 0.7384466319968125_wp, & - & 4.4947071071761426_wp, 3.9530790692635867_wp, 0.6801776747598124_wp, & - & 4.8005171923760424_wp, 4.9185102874975870_wp, 1.8186363449528122_wp, & - & 4.6951362687070421_wp, 4.2781752812835867_wp, 3.1816411821728123_wp, & - & 1.3838574419160412_wp, 5.2817805008910863_wp, 4.1482702947948136_wp, & - & 1.0268974195990415_wp, 4.7234752637800881_wp, 5.4989995400388123_wp, & - & 2.0852659694760409_wp, 5.0956317453800875_wp, 6.5351699846458127_wp, & - & 2.3344644666691412_wp, -0.0736561690909131_wp, 6.4245628001158135_wp, & - & 2.4894017448231409_wp, 0.6213510313930869_wp, 5.0967297417158131_wp, & - & 1.5745272273791413_wp, 0.1243470825760870_wp, 3.9731040773988129_wp, & - & 5.8221065925130420_wp, 5.3013563342055878_wp, 1.7264876737078123_wp, & - & 3.4487807319551416_wp, 3.6355832152975864_wp, 0.7429568016758125_wp, & - & 4.8499393376520423_wp, 3.4713855169305874_wp, 6.4691872586348129_wp, & - & 0.2495364434351412_wp, 2.4795455690160870_wp, 2.1043557230378123_wp, & - & 5.6691068338331423_wp, 1.1234174220755870_wp, 2.1414388326468128_wp, & - & 3.7072009289431418_wp, 2.4357632918535872_wp, 3.0094700999208119_wp, & - & 4.1414520030430415_wp, 5.7877262477775879_wp, 1.7803680119358125_wp, & - & 5.0142851411171421_wp, 2.4165926460955873_wp, 4.1857610486448129_wp, & - & 3.0280930003030413_wp, 4.6201081184690871_wp, 6.2533190952188136_wp, & - & 0.5863628696651412_wp, 0.5757236365910867_wp, 4.1021714214668128_wp, & - & 2.3776130524831411_wp, 1.6969724987740866_wp, 5.2327688986668139_wp, & - & 1.9486148363011413_wp, 0.4390675147070869_wp, 2.9999022491838123_wp, & - & 3.5312997625581413_wp, 0.4467415528495868_wp, 4.8114121395028135_wp, & - & 6.5089895990100421_wp, 5.2100409408535882_wp, 6.0066553789008132_wp, & - & 0.9001165013630412_wp, 3.6420787128610868_wp, 5.4413106648508132_wp, & - & 1.6012116650460413_wp, 5.6845471271780879_wp, 0.7675566847298124_wp], & - & shape(xyz)) * aatoau - real(wp),parameter :: lattice(3,3) = reshape(& - &[6.4411018522600_wp, 0.0492571261505_wp, 0.2192046129910_wp, & - & 0.0462076831749_wp, 6.6435057067500_wp, 0.1670513770770_wp, & - & 0.2262248220170_wp, -0.9573234940220_wp, 6.7608039126200_wp], & - & shape(lattice)) * aatoau - type(peeq_options),parameter :: opt = peeq_options( & - & prlevel = 2, ccm = .true., acc = 1.0_wp, etemp = 300.0_wp, grad = .true. ) - - type(TMolecule) :: mol - type(TEnvironment) :: env - type(TRestart) :: chk - type(scc_results) :: res - type(TxTBCalculator) :: calc - - real(wp) :: energy - real(wp) :: hl_gap - real(wp) :: gradlatt(3,3) - real(wp) :: sigma(3,3),inv_lat(3,3) - real(wp),allocatable :: gradient(:,:) - - ! setup the environment variables - call init(env) - - call init(mol, at, xyz, lattice=lattice) - - allocate(gradient(3,mol%n)) - energy = 0.0_wp - gradient = 0.0_wp - gradlatt = 0.0_wp - - call mctc_mute - - call newXTBCalculator(env, mol, calc, method=0) - call env%checkpoint("failed setup") - call newWavefunction(env, mol, calc, chk) - - call calc%singlepoint(env, mol, chk, 2, .false., energy, gradient, sigma, & - & hl_gap, res) - inv_lat = mat_inv_3x3(mol%lattice) - call sigma_to_latgrad(sigma,inv_lat,gradlatt) - - call assert_close(hl_gap, 3.2452476555284_wp,thr) - call assert_close(energy,-47.338099017467_wp,thr) - call assert_close(norm2(gradient),0.60674690405096E-01_wp,thr) - call assert_close(norm2(gradlatt),0.25787608030965E-01_wp,thr) - - call assert_close(gradient(1, 3), 0.15527599551578E-02_wp,thr) - call assert_close(gradient(2,11), 0.14689883866846E-01_wp,thr) - call assert_close(gradient(1, 6),-0.18911924607680E-02_wp,thr) - call assert_close(gradient(3, 5), 0.15935221260425E-02_wp,thr) - call assert_close(gradient(1, 8), 0.25516596273654E-02_wp,thr) - - call assert_close(gradlatt(1,3), 0.24324041066017E-03_wp,thr) - call assert_close(gradlatt(2,2), 0.11757572269151E-01_wp,thr) - call assert_close(gradlatt(1,2), 0.60490544331116E-03_wp,thr) - - call terminate(afail) - -end subroutine test_peeq_api_srb diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/relaxation_engine.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/relaxation_engine.f90 deleted file mode 100644 index ab194da..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/relaxation_engine.f90 +++ /dev/null @@ -1,55 +0,0 @@ -subroutine test_pbc_lancopt - use xtb_mctc_accuracy, only : wp - use assertion - - use xtb_type_molecule - - use model_phonons - - implicit none - - real(wp),parameter :: thr = 1.0e-9_wp - integer, parameter :: nat = 6 - integer, parameter :: at(nat) = [22,22, 8, 8, 8, 8] - real(wp),parameter :: xyz(3,nat) = reshape( & - &[0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - & 0.08499567_wp, 0.08499567_wp, 0.05476752_wp, & - & 0.04795456_wp, 0.04795456_wp, 0.00000000_wp, & - & 0.03704111_wp, 0.13295023_wp, 0.05476752_wp, & - & 0.12203678_wp, 0.12203678_wp, 0.00000000_wp, & - & 0.13295023_wp, 0.03704111_wp, 0.05476752_wp], shape(xyz)) - real(wp),parameter :: lattice(3,3) = reshape( & - &[0.16999134_wp, 0.00000000_wp, 0.00000000_wp, & - & 0.00000000_wp, 0.16999134_wp, 0.00000000_wp, & - & 0.00000000_wp, 0.00000000_wp, 0.10953503_wp], shape(lattice)) - integer, parameter :: wsc_rep(3) = [1,1,1] - - type(TMolecule) :: mol - type(mp_options) :: opt = mp_options(k_stretch = 0.04_wp, coupled = .true.) - - integer :: i,j,ij - integer :: nvar,npvar - real(wp), allocatable :: hess(:) - real(wp), allocatable :: phon(:,:) - real(wp), allocatable :: freq(:) - - integer :: info - integer :: lwork - integer :: liwork - integer, allocatable :: iwork(:) - real(wp),allocatable :: aux(:) - - call mol%allocate(nat) - mol%at = at - mol%xyz = xyz - mol%npbc = 3 - mol%pbc = .true. - mol%lattice = lattice - call mol%update - call generate_wsc(mol,mol%wsc,wsc_rep) - call generate_wsl(mol,mol%wsl,wsc_rep) - - - call terminate(afail+1) - -end subroutine test_pbc_lancopt diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/repulsion.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/repulsion.f90 deleted file mode 100644 index 14fb8bb..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/repulsion.f90 +++ /dev/null @@ -1,266 +0,0 @@ -subroutine test_repulsion_cluster - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_mctc_constants, only : sqrtpi - use xtb_mctc_la, only : contract - use xtb_type_environment - use xtb_type_molecule - use xtb_xtb_data - use xtb_xtb_gfn2 - use xtb_xtb_repulsion - implicit none - real(wp), parameter :: thr = 1.0e-9_wp - real(wp), parameter :: thr2 = 1.0e-8_wp - integer, parameter :: nat = 24 - integer, parameter :: at(nat) = [6,7,6,7,6,6,6,8,7,6,8,7,6,6, & - & 1,1,1,1,1,1,1,1,1,1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[ 2.02799738646442_wp, 0.09231312124713_wp, -0.14310895950963_wp, & - & 4.75011007621000_wp, 0.02373496014051_wp, -0.14324124033844_wp, & - & 6.33434307654413_wp, 2.07098865582721_wp, -0.14235306905930_wp, & - & 8.72860718071825_wp, 1.38002919517619_wp, -0.14265542523943_wp, & - & 8.65318821103610_wp, -1.19324866489847_wp, -0.14231527453678_wp, & - & 6.23857175648671_wp, -2.08353643730276_wp, -0.14218299370797_wp, & - & 5.63266886875962_wp, -4.69950321056008_wp, -0.13940509630299_wp, & - & 3.44931709749015_wp, -5.48092386085491_wp, -0.14318454855466_wp, & - & 7.77508917214346_wp, -6.24427872938674_wp, -0.13107140408805_wp, & - & 10.30229550927022_wp, -5.39739796609292_wp, -0.13672168520430_wp, & - & 12.07410272485492_wp, -6.91573621641911_wp, -0.13666499342053_wp, & - & 10.70038521493902_wp, -2.79078533715849_wp, -0.14148379504141_wp, & - & 13.24597858727017_wp, -1.76969072232377_wp, -0.14218299370797_wp, & - & 7.40891694074004_wp, -8.95905928176407_wp, -0.11636933482904_wp, & - & 1.38702118184179_wp, 2.05575746325296_wp, -0.14178615122154_wp, & - & 1.34622199478497_wp, -0.86356704498496_wp, 1.55590600570783_wp, & - & 1.34624089204623_wp, -0.86133716815647_wp, -1.84340893849267_wp, & - & 5.65596919189118_wp, 4.00172183859480_wp, -0.14131371969009_wp, & - & 14.67430918222276_wp, -3.26230980007732_wp, -0.14344911021228_wp, & - & 13.50897177220290_wp, -0.60815166181684_wp, 1.54898960808727_wp, & - & 13.50780014200488_wp, -0.60614855212345_wp, -1.83214617078268_wp, & - & 5.41408424778406_wp, -9.49239668625902_wp, -0.11022772492007_wp, & - & 8.31919801555568_wp, -9.74947502841788_wp, 1.56539243085954_wp, & - & 8.31511620712388_wp, -9.76854236502758_wp, -1.79108242206824_wp],& - & shape(xyz)) - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TRepulsionData) :: rep - - integer :: ii, jj - logical :: fail - real(wp) :: energy, sigma(3, 3), sdum(3, 3) - real(wp) :: er, el, eps(3, 3) - real(wp), parameter :: step = 1.0e-5_wp, step2 = 0.5_wp/step - real(wp), parameter :: unity(3, 3) = reshape(& - & [1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp], & - & [3, 3]) - real(wp), parameter :: trans(3, 1) = 0.0_wp - real(wp), allocatable :: gradient(:, :) - real(wp), allocatable :: gdum(:, :) - - call init(env) - call init(mol, at, xyz) - call initGFN2(rep) - - allocate(gradient(3, nat)) - allocate(gdum(3, nat)) - energy = 0.0_wp - gradient(:, :) = 0.0_wp - sigma(:, :) = 0.0_wp - - call repulsionEnGrad(mol, rep, trans, 40.0_wp, energy, gradient, sigma) - - call assert_close(energy, 0.49222837261241_wp, thr) - - ! check numerical gradient - do ii = 1, nat - do jj = 1, 3 - er = 0.0_wp - el = 0.0_wp - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call mol%update - call repulsionEnGrad(mol, rep, trans, 40.0_wp, er, gdum, sdum) - - mol%xyz(jj, ii) = mol%xyz(jj, ii) - 2*step - call mol%update - call repulsionEnGrad(mol, rep, trans, 40.0_wp, el, gdum, sdum) - - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call assert_close(gradient(jj, ii), (er - el)*step2, thr) - end do - end do - - ! check numerical strain derivatives - eps = unity - do ii = 1, 3 - do jj = 1, ii - er = 0.0_wp - el = 0.0_wp - eps(jj, ii) = eps(jj, ii) + step - mol%xyz(:, :) = matmul(eps, xyz) - call mol%update - call repulsionEnGrad(mol, rep, trans, 40.0_wp, er, gdum, sdum) - - eps(jj, ii) = eps(jj, ii) - 2*step - mol%xyz(:, :) = matmul(eps, xyz) - call mol%update - call repulsionEnGrad(mol, rep, trans, 40.0_wp, el, gdum, sdum) - - eps(jj, ii) = eps(jj, ii) + step - call assert_close(sigma(jj, ii), (er - el)*step2, thr2) - end do - end do - - call terminate(afail) -end subroutine test_repulsion_cluster - -subroutine test_repulsion_pbc3d - use assertion - use xtb_mctc_accuracy, only : wp - use xtb_mctc_constants, only : pi, sqrtpi - use xtb_mctc_convert - use xtb_mctc_la, only : contract - use xtb_type_environment - use xtb_type_molecule - use xtb_type_latticepoint, only : TLatticePoint, init - use xtb_type_neighbourlist, only : TNeighbourList, init - use xtb_xtb_data - use xtb_xtb_gfn1 - use xtb_xtb_repulsion - implicit none - - real(wp),parameter :: thr = 1.0e-10_wp - real(wp),parameter :: thr2 = 1.0e-8_wp - integer, parameter :: nat = 32 - integer, parameter :: at(nat) = [8, 8, 8, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, & - & 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1] - real(wp),parameter :: xyz(3,nat) = reshape(& - &[4.5853168464880421_wp, 4.9392326929575878_wp, 4.1894081210748118_wp, & - & 5.8862267152491423_wp, 1.1425258978245871_wp, 6.5015058204768126_wp, & - & 1.4284279616220412_wp, 4.6017511285540875_wp, 3.1465884436348119_wp, & - & 2.3323404704521411_wp, 1.4471801154820869_wp, 0.7121932185858125_wp, & - & 4.7333543155561415_wp, 2.7747291872305868_wp, 3.1951352976178122_wp, & - & 5.6617754419101418_wp, 2.2133191164485870_wp, 2.1235404838618126_wp, & - & 5.3107598618381422_wp, 2.6902988056185868_wp, 0.7384466319968125_wp, & - & 4.4947071071761426_wp, 3.9530790692635867_wp, 0.6801776747598124_wp, & - & 4.8005171923760424_wp, 4.9185102874975870_wp, 1.8186363449528122_wp, & - & 4.6951362687070421_wp, 4.2781752812835867_wp, 3.1816411821728123_wp, & - & 1.3838574419160412_wp, 5.2817805008910863_wp, 4.1482702947948136_wp, & - & 1.0268974195990415_wp, 4.7234752637800881_wp, 5.4989995400388123_wp, & - & 2.0852659694760409_wp, 5.0956317453800875_wp, 6.5351699846458127_wp, & - & 2.3344644666691412_wp, -0.0736561690909131_wp, 6.4245628001158135_wp, & - & 2.4894017448231409_wp, 0.6213510313930869_wp, 5.0967297417158131_wp, & - & 1.5745272273791413_wp, 0.1243470825760870_wp, 3.9731040773988129_wp, & - & 5.8221065925130420_wp, 5.3013563342055878_wp, 1.7264876737078123_wp, & - & 3.4487807319551416_wp, 3.6355832152975864_wp, 0.7429568016758125_wp, & - & 4.8499393376520423_wp, 3.4713855169305874_wp, 6.4691872586348129_wp, & - & 0.2495364434351412_wp, 2.4795455690160870_wp, 2.1043557230378123_wp, & - & 5.6691068338331423_wp, 1.1234174220755870_wp, 2.1414388326468128_wp, & - & 3.7072009289431418_wp, 2.4357632918535872_wp, 3.0094700999208119_wp, & - & 4.1414520030430415_wp, 5.7877262477775879_wp, 1.7803680119358125_wp, & - & 5.0142851411171421_wp, 2.4165926460955873_wp, 4.1857610486448129_wp, & - & 3.0280930003030413_wp, 4.6201081184690871_wp, 6.2533190952188136_wp, & - & 0.5863628696651412_wp, 0.5757236365910867_wp, 4.1021714214668128_wp, & - & 2.3776130524831411_wp, 1.6969724987740866_wp, 5.2327688986668139_wp, & - & 1.9486148363011413_wp, 0.4390675147070869_wp, 2.9999022491838123_wp, & - & 3.5312997625581413_wp, 0.4467415528495868_wp, 4.8114121395028135_wp, & - & 6.5089895990100421_wp, 5.2100409408535882_wp, 6.0066553789008132_wp, & - & 0.9001165013630412_wp, 3.6420787128610868_wp, 5.4413106648508132_wp, & - & 1.6012116650460413_wp, 5.6845471271780879_wp, 0.7675566847298124_wp], & - & shape(xyz)) * aatoau - real(wp),parameter :: lattice(3,3) = reshape(& - &[6.4411018522600_wp, 0.0492571261505_wp, 0.2192046129910_wp, & - & 0.0462076831749_wp, 6.6435057067500_wp, 0.1670513770770_wp, & - & 0.2262248220170_wp, -0.9573234940220_wp, 6.7608039126200_wp], & - & shape(lattice)) * aatoau - - type(TEnvironment) :: env - type(TMolecule) :: mol - type(TRepulsionData) :: rep - type(TLatticePoint) :: latp - type(TNeighbourlist) :: neighList - - integer :: ii, jj - logical :: fail - real(wp) :: energy, sigma(3, 3), sdum(3, 3) - real(wp) :: er, el, eps(3, 3) - real(wp), parameter :: step = 1.0e-5_wp, step2 = 0.5_wp/step - real(wp), parameter :: unity(3, 3) = reshape(& - & [1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp, 0.0_wp, 0.0_wp, 0.0_wp, 1.0_wp], & - & [3, 3]) - integer, allocatable :: neighs(:) - real(wp), allocatable :: gradient(:, :), gdum(:, :) - real(wp), allocatable :: trans(:, :), trans2(:, :) - - call init(env) - call init(mol, at, xyz, lattice=lattice) - call initGFN1(rep) - call init(latp, env, mol, 40.0_wp) ! Fixed cutoff - call init(neighList, len(mol)) - - allocate(neighs(nat)) - allocate(gradient(3, nat)) - allocate(gdum(3, nat)) - energy = 0.0_wp - gradient(:, :) = 0.0_wp - sigma(:, :) = 0.0_wp - - call latp%getLatticePoints(trans, 40.0_wp) - call neighList%generate(env, mol%xyz, 40.0_wp, trans, .false.) - call neighlist%getNeighs(neighs, 40.0_wp) - - call repulsionEnGrad(mol, rep, trans, 40.0_wp, energy, gradient, sigma) - - call assert_close(energy, 0.58472111816325_wp, thr) - - energy = 0.0_wp - gradient(:, :) = 0.0_wp - sigma(:, :) = 0.0_wp - - call repulsionEnGrad(mol, rep, neighs, neighList, energy, gradient, sigma) - - call assert_close(energy, 0.58472111816325_wp, thr) - - ! check numerical gradient - do ii = 1, nat, 5 - do jj = modulo(ii, 2)+1, 3, 2 - er = 0.0_wp - el = 0.0_wp - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call mol%update - call repulsionEnGrad(mol, rep, trans, 40.0_wp, er, gdum, sdum) - - mol%xyz(jj, ii) = mol%xyz(jj, ii) - 2*step - call mol%update - call repulsionEnGrad(mol, rep, trans, 40.0_wp, el, gdum, sdum) - - mol%xyz(jj, ii) = mol%xyz(jj, ii) + step - call assert_close(gradient(jj, ii), (er - el)*step2, thr) - end do - end do - - ! check numerical strain derivatives - trans2 = trans - eps = unity - do ii = 1, 3 - do jj = 1, ii - er = 0.0_wp - el = 0.0_wp - eps(jj, ii) = eps(jj, ii) + step - mol%xyz(:, :) = matmul(eps, xyz) - trans(:, :) = matmul(eps, trans2) - call mol%update - call repulsionEnGrad(mol, rep, trans, 40.0_wp, er, gdum, sdum) - - eps(jj, ii) = eps(jj, ii) - 2*step - mol%xyz(:, :) = matmul(eps, xyz) - trans(:, :) = matmul(eps, trans2) - call mol%update - call repulsionEnGrad(mol, rep, trans, 40.0_wp, el, gdum, sdum) - - eps(jj, ii) = eps(jj, ii) + step - call assert_close(sigma(jj, ii), (er - el)*step2, thr2) - end do - end do - - call terminate(afail) -end subroutine test_repulsion_pbc3d diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/symmetry.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/symmetry.f90 deleted file mode 100644 index f7a4af2..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/symmetry.f90 +++ /dev/null @@ -1,211 +0,0 @@ -subroutine test_symmetry_water - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - use assertion - use xtb_thermo - - implicit none - - integer, parameter :: nat = 3 - integer, parameter :: at(nat) = [8,1,1] - real(wp) :: xyz(3,nat) = reshape(& - [ 0.00000000000000_wp, 0.00000000000000_wp, -0.73578586109551_wp, & - & 1.44183152868459_wp, 0.00000000000000_wp, 0.36789293054775_wp, & - &-1.44183152868459_wp, 0.00000000000000_wp, 0.36789293054775_wp & - & ],shape(xyz)) - real(wp),parameter :: desy = 0.1_wp - integer, parameter :: maxatdesy = 200 - character(len= 4) :: pgroup = 'C1 ' - integer, parameter :: iunit = stdout - logical, parameter :: pr = .true. - - call rattle(nat,xyz,0.025_wp) - - call getsymmetry(pr,iunit,nat,at,xyz,desy,maxatdesy,pgroup) - - if (pgroup.ne."c2v") stop 1 - - call terminate(afail) - -end subroutine test_symmetry_water - -subroutine test_symmetry_li8 - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - use assertion - use xtb_thermo - - implicit none - - integer, parameter :: nat = 8 - integer, parameter :: at(nat) = [3,3,3,3,3,3,3,3] - real(wp) :: xyz(3,nat) = reshape(& - &[3.44376028745523_wp,-3.44376028745523_wp, 3.44376028745523_wp, & - &-3.44376028745523_wp, 3.44376028745523_wp, 3.44376028745523_wp, & - & 3.44376028745523_wp, 3.44376028745523_wp,-3.44376028745523_wp, & - &-3.44376028745523_wp,-3.44376028745523_wp,-3.44376028745523_wp, & - & 1.96829703889624_wp, 1.96829703889624_wp, 1.96829703889624_wp, & - &-1.96829703889624_wp, 1.96829703889624_wp,-1.96829703889624_wp, & - &-1.96829703889624_wp,-1.96829703889624_wp, 1.96829703889624_wp, & - & 1.96829703889624_wp,-1.96829703889624_wp,-1.96829703889624_wp & - & ],shape(xyz)) - real(wp),parameter :: desy = 0.1_wp - integer, parameter :: maxatdesy = 200 - character(len= 4) :: pgroup = 'C1 ' - integer, parameter :: iunit = stdout - logical, parameter :: pr = .true. - - call rattle(nat,xyz,0.025_wp) - - call getsymmetry(pr,iunit,nat,at,xyz,desy,maxatdesy,pgroup) - - if (pgroup.ne."td") stop 1 - - call terminate(afail) - -end subroutine test_symmetry_li8 - -subroutine test_symmetry_pcl3 - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - use assertion - use xtb_thermo - - implicit none - - integer, parameter :: nat = 4 - integer, parameter :: at(nat) = [15,17,17,17] - real(wp) :: xyz(3,nat) = reshape([& - &-0.3927247746_wp, 3.3399945638_wp, 0.0000000000_wp, & - & 2.0622241137_wp, 3.7182629335_wp, 2.9906068785_wp, & - & 2.0622241137_wp, 3.7182629335_wp, -2.9906068785_wp, & - &-2.0622241137_wp, 6.8478421617_wp, 0.0000000000_wp & - & ],shape(xyz)) - real(wp),parameter :: desy = 0.1_wp - integer, parameter :: maxatdesy = 200 - character(len= 4) :: pgroup = 'C1 ' - integer, parameter :: iunit = stdout - logical, parameter :: pr = .true. - - call rattle(nat,xyz,0.025_wp) - - call getsymmetry(pr,iunit,nat,at,xyz,desy,maxatdesy,pgroup) - - if (pgroup.ne."c3v") stop 1 - - call terminate(afail) - -end subroutine test_symmetry_pcl3 - -subroutine test_symmetry_c20 - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - use assertion - use xtb_thermo - - implicit none - - integer, parameter :: nat = 60 - integer, parameter :: at(nat) = [6,6,1,6,6,6,6,6,1,6,6,6,1,6,6,6,1,6, & - & 6,6,1,6,1,6,6,1,6,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1, & - & 1,1,1,1,1,1,1,1,1,1] - real(wp) :: xyz(3,nat) = reshape(& - &[2.41219194492747_wp,-4.91851303826010_wp,-0.22758538736182_wp, & - & 4.82472026110659_wp,-5.14171048154136_wp, 1.32760630767135_wp, & - & 4.77295499314845_wp,-3.75166762243947_wp, 2.85870210478409_wp, & - & 7.25869507916783_wp,-4.83305017390035_wp,-0.19559043420593_wp, & - & 7.47000803479937_wp,-2.36707851295709_wp,-1.68298442476956_wp, & - & 7.18881867595212_wp, 0.01015538823813_wp,-0.08242607446421_wp, & - & 7.47520667139093_wp, 2.42658976833392_wp,-1.62214091246904_wp, & - & 7.23773612662799_wp, 4.85495021005436_wp,-0.07807403518017_wp, & - & 7.43559045274112_wp, 6.47235924828665_wp,-1.35229557959750_wp, & - & 4.77842386057702_wp, 5.12562513269823_wp, 1.41156683975546_wp, & - & 2.39275611165074_wp, 4.92495322492098_wp,-0.18756854677183_wp, & - &-0.02299796703722_wp, 5.26631335356544_wp, 1.34096856115698_wp, & - &-0.03259777579228_wp, 7.13976327526854_wp, 2.22155637264196_wp, & - &-2.41218627574907_wp, 4.91807273207114_wp,-0.22732082570321_wp, & - &-4.82480340905644_wp, 5.14144591988275_wp, 1.32769890425186_wp, & - &-7.25865917437130_wp, 4.83304639444808_wp,-0.19573972257043_wp, & - &-8.86910079235165_wp, 4.98168658288247_wp, 1.09382261859367_wp, & - &-7.46991354849272_wp, 2.36719567597733_wp,-1.68336236999613_wp, & - &-7.18862025470816_wp,-0.01008357864508_wp,-0.08290606490196_wp, & - &-7.47523312755680_wp,-2.42654819435900_wp,-1.62250751933882_wp, & - &-6.07711735841522_wp,-2.42521404770918_wp,-3.14764689968070_wp, & - &-7.23779281841198_wp,-4.85479147305920_wp,-0.07825355916279_wp, & - &-8.82692399479177_wp,-4.97337745707617_wp, 1.24058441925196_wp, & - &-4.77845409619515_wp,-5.12534923268283_wp, 1.41135896988084_wp, & - &-2.39279957535179_wp,-4.92475669340316_wp,-0.18781421116911_wp, & - &-2.32699175250018_wp,-3.07877394104155_wp,-1.12088538654272_wp, & - & 0.02293560607483_wp,-5.26647398028673_wp, 1.34066431524959_wp, & - & 0.03469348207365_wp,-3.90425355903932_wp, 2.90074284206239_wp, & - & 0.03226518399289_wp,-7.13995602733409_wp, 2.22119543495058_wp, & - &-2.45713530154589_wp,-6.32739646690686_wp,-1.70951995912754_wp, & - &-4.70585081816968_wp,-3.70545814931202_wp, 2.91385376197235_wp, & - &-4.79280467644828_wp,-6.95357611829985_wp, 2.37843009783733_wp, & - &-7.43573029247495_wp,-6.47233090239466_wp,-1.35229935904976_wp, & - &-9.31829625304309_wp,-2.41906487887277_wp,-2.56133857996547_wp, & - &-5.33755035959683_wp, 0.00004535342719_wp, 0.83753040154718_wp, & - &-8.58318711817218_wp, 0.01042183962286_wp, 1.44852232401017_wp, & - &-6.05623399492070_wp, 2.33441459675016_wp,-3.19366362074260_wp, & - &-9.30322001795493_wp, 2.32943327866387_wp,-2.64038771383021_wp, & - &-7.43720049940634_wp, 6.41898960284169_wp,-1.51171476589386_wp, & - &-4.86035482679441_wp, 6.98806739967728_wp, 2.25847784182628_wp, & - &-4.77331782056597_wp, 3.75132747173555_wp, 2.85873045067608_wp, & - &-2.44550214747184_wp, 6.30647530888968_wp,-1.76300676759273_wp, & - &-2.33508355980120_wp, 3.06328196620415_wp,-1.14178764729857_wp, & - &-0.03458765741021_wp, 3.90403813026017_wp, 2.90100551399486_wp, & - & 2.45698223372912_wp, 6.32771394089719_wp,-1.70916469061455_wp, & - & 2.32713915113855_wp, 3.07902716434336_wp,-1.12077767215315_wp, & - & 4.70583570036062_wp, 3.70582664590793_wp, 2.91414289007068_wp, & - & 4.79280845590055_wp, 6.95391059982537_wp, 2.37851324578718_wp, & - & 8.82689186944751_wp, 4.97377807901634_wp, 1.24070536172447_wp, & - & 9.31820365646258_wp, 2.41910456312156_wp,-2.56111748200792_wp, & - & 6.07699263649045_wp, 2.42512334085480_wp,-3.14720281403947_wp, & - & 8.58359340929075_wp,-0.01037837592181_wp, 1.44885113635729_wp, & - & 5.33779224454184_wp,-0.00002078698746_wp, 0.83817101870623_wp, & - & 6.05631525314441_wp,-2.33413302755636_wp,-3.19328000633762_wp, & - & 9.30332395289224_wp,-2.32931422591750_wp,-2.64000031997296_wp, & - & 7.43737435421056_wp,-6.41882330694200_wp,-1.51175822959492_wp, & - & 8.86907244645965_wp,-4.98172626713126_wp, 1.09405505490801_wp, & - & 4.86034915761601_wp,-6.98837353531080_wp, 2.25830209729592_wp, & - & 2.33516859747718_wp,-3.06384888404402_wp,-1.14234889596004_wp, & - & 2.44560041323075_wp,-6.30719907399858_wp,-1.76302566485406_wp & - & ],shape(xyz)) - real(wp),parameter :: desy = 0.25_wp - integer, parameter :: maxatdesy = 200 - character(len= 4) :: pgroup = 'C1 ' - integer, parameter :: iunit = stdout - logical, parameter :: pr = .true. - - call rattle(nat,xyz,0.010_wp) - - call getsymmetry(pr,iunit,nat,at,xyz,0.1_wp,maxatdesy,pgroup) - - if (pgroup.ne."c2") stop 1 - - call getsymmetry(pr,iunit,nat,at,xyz,0.2_wp,maxatdesy,pgroup) - - if (pgroup.ne."c2v") stop 1 - - call terminate(afail) - -end subroutine test_symmetry_c20 - -subroutine rattle(nat,xyz,magnitude) - use xtb_mctc_accuracy, only : wp - - implicit none - integer, intent(in) :: nat - real(wp), intent(out) :: xyz(3,nat) - real(wp), intent(in) :: magnitude - real(wp) :: ran - integer :: i,j - - do i = 1, nat - do j = 1, 3 - call random_number(ran) - xyz(j,i) = xyz(j,i) + (-1)**(i+j)*magnitude*ran - enddo - enddo - -end subroutine rattle diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/tbdef_atomlist.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/tbdef_atomlist.f90 deleted file mode 100644 index 2930373..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/tbdef_atomlist.f90 +++ /dev/null @@ -1,70 +0,0 @@ -subroutine test_atomlist - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stderr - use assertion - use xtb_type_atomlist - implicit none - type(TAtomList) :: atl - character(len=:), allocatable :: string - integer, allocatable :: list(:) - integer, parameter :: atoms(9) = [3,1,1,5,8,1,1,2,5] - logical, parameter :: lpar(9) = [.true., .false., .true., .true., .true., & - & .false., .false., .true., .false.] - integer, parameter :: ipar(5) = [1, 3, 4, 5, 8] - character(len=*), parameter :: cpar = '1,3-5,8' - - write(stderr,'(a)') " * Testing defaults" - call assert(atl%get_truth() .eqv. .true.) - call atl%switch_truth - call assert(atl%get_truth() .eqv. .false.) - call assert_eq(size(atl), 0) - write(stderr,'("-> Done:",1x,i0,1x,"fails")') afail - - write(stderr,'(a)') " * Testing constructors" - atl = TAtomList(list=lpar, truth=.true.) - call assert_eq(size(atl), 9) - call assert_eq(len(atl), 5) - - atl = TAtomList(list=lpar, truth=.false.) - call assert_eq(size(atl), 9) - call assert_eq(len(atl), 4) - - atl = TAtomList(list=ipar, truth=.true.) - call assert_eq(size(atl), 8) - call assert_eq(len(atl), 5) - call atl%to_list(list) - call assert_eq(list, ipar) - - atl = TAtomList(list=cpar, truth=.false.) - call assert_eq(size(atl), 8) - call assert_eq(len(atl), 5) - call atl%to_string(string) - call assert_eq(string, cpar) - write(stderr,'("-> Done:",1x,i0,1x,"fails")') afail - call atl%new - - write(stderr,'(a)') " * Testing data manipulation" - call atl%new(lpar) - call atl%resize(9) - call atl%switch_truth - call atl%to_string(string) - call assert_eq(string, '2,6-7,9') - call atl%gather(atoms, list) - call assert_eq(list, [1,1,1,5]) - call assert_eq(size(list), len(atl)) - call atl%new - - atl = TAtomList(list=lpar, truth=.false., delimiter=' ', skip=':') - call atl%to_string(string) - call assert_eq(string, '2 6:7 9') - call atl%switch_truth - call atl%to_list(list) - call atl%switch_truth - call atl%add(list) - call assert_eq(len(atl), size(atl)) - call atl%to_string(string) - call assert_eq(string, '1:9') - write(stderr,'("-> Done:",1x,i0,1x,"fails")') afail - - call terminate(afail) -end subroutine test_atomlist diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/tbdef_molecule.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/tbdef_molecule.f90 deleted file mode 100644 index 7aacc5b..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/tbdef_molecule.f90 +++ /dev/null @@ -1,110 +0,0 @@ -subroutine test_class_molecule_mic_distances - use xtb_mctc_accuracy, only : wp - use assertion - use xtb_type_molecule - use xtb_type_param - use xtb_eeq - use xtb_disp_ncoord - use xtb_pbc_tools - implicit none - real(wp),parameter :: thr = 1.0e-10_wp - ! SiO2 (random, no symmetry) - integer, parameter :: nat = 6 - integer, parameter :: at(nat) = [14,14,8,8,8,8] - real(wp),parameter :: abc(3,nat) = reshape(& - &[.095985472469032_wp, .049722204206931_wp, 0.10160624337938_wp, & - & 0.54722204206931_wp, 0.52863628207623_wp, 0.38664208660311_wp, & - & 0.29843937068984_wp, 0.39572194413818_wp, 0.20321248675876_wp, & - & 0.23364982659922_wp, 0.85647058758674_wp, 0.31884968761485_wp, & - & 0.72250232459952_wp, 0.65548544066844_wp, .056207709103487_wp, & - & 0.70514214000043_wp, 0.28321754549582_wp, 0.36424822189074_wp],& - & shape(abc)) - real(wp),parameter :: lattice(3,3) = reshape(& - &[ 8.7413053236641_wp, 0.0000000000000_wp, 0.0000000000000_wp, & - & 0.0000000000000_wp, 8.7413053236641_wp, 0.0000000000000_wp, & - & 0.0000000000000_wp, 0.0000000000000_wp, 8.7413053236641_wp], & - & shape(lattice)) - integer, parameter :: wsc_rep(3) = [1,1,1] - real(wp),allocatable :: xyz(:,:) - - type(TMolecule) :: mol - - allocate(xyz(3, nat)) - call coord_trafo(nat,lattice,abc,xyz) - call init(mol, at, xyz, lattice=lattice) - - call assert_close(mol%dist(1,1),8.7413053236641_wp,thr) - call assert_close(mol%dist(3,6),3.9480992656526_wp,thr) - call assert_close(mol%dist(2,3),2.9411012169549_wp,thr) - call assert_close(mol%dist(1,4),2.8120981086302_wp,thr) - - call mol%deallocate - - call terminate(afail) - -end subroutine test_class_molecule_mic_distances - -subroutine test_class_molecule_axis_trafo - use xtb_mctc_accuracy, only : wp - use assertion - use xtb_type_molecule - use xtb_type_param - use xtb_disp_ncoord - use xtb_eeq - implicit none - real(wp),parameter :: thr = 1.0e-10_wp - integer, parameter :: nat = 7 - integer, parameter :: at(nat) = [6,8,1,6,1,1,1] - real(wp),parameter :: xyz(3,nat) = reshape(& - [ 0.236995341_wp, 0.794935672_wp, 0.000000000_wp, & - & 2.159203072_wp, -0.439230068_wp, 0.000000000_wp, & - & 0.329518229_wp, 2.884317091_wp, 0.000000000_wp, & - &-2.377225608_wp, -0.313030650_wp, 0.000000000_wp, & - &-2.288077922_wp, -2.365932814_wp, 0.000000000_wp, & - &-3.405901173_wp, 0.355579334_wp, 1.660010899_wp, & - &-3.405901173_wp, 0.355579335_wp, -1.660010899_wp & - & ],shape(xyz)) - - type(TMolecule) :: mol - real(wp) :: molmass - real(wp) :: center(3) - real(wp) :: moments(3) - - call init(mol, at, xyz) - - center = mol%center_of_geometry() - call assert_close(center(1),-1.2501984620000_wp,thr) - call assert_close(center(2), .18174541428571_wp,thr) - call assert_close(center(3), 0.0000000000000_wp,thr) - - call mol%shift_to_center_of_geometry - call assert_close(mol%xyz(2,1),.61319025771429_wp,thr) - call assert_close(mol%xyz(1,3),1.5797166910000_wp,thr) - call assert_close(mol%xyz(3,6),1.6600108990000_wp,thr) - - molmass = sum(mol%atmass) - call assert_close(molmass,80303.049694083_wp,1.0e-5_wp) ! in au - center = mol%center_of_mass() - call assert_close(center(1),1.2502034210661_wp,thr) - - call mol%shift_to_center_of_mass - call assert_close(mol%xyz(2,4),-0.31302884934293_wp,thr) - call assert_close(mol%xyz(1,1), 0.23699038193392_wp,thr) - - moments = mol%moments_of_inertia() - call assert_close(moments(1),57768.744315301_wp,1.0e-5_wp) - call assert_close(moments(3),361019.51690412_wp,1.0e-5_wp) - -! call mol%align_to_principal_axes(break_symmetry = .false.) -! call assert_close(mol%xyz(2,1),-.79493732581159_wp,thr) -! call assert_close(mol%xyz(1,7), 3.4059059117382_wp,thr) -! -! call mol%align_to_principal_axes(break_symmetry = .true.) -! call assert_close(mol%xyz(2,1),-.79493703211973_wp,thr) -! call assert_close(mol%xyz(1,7), 3.4059054710786_wp,thr) - - call mol%deallocate - - call terminate(afail) - -end subroutine test_class_molecule_axis_trafo diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/tbdef_wsc.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/tbdef_wsc.f90 deleted file mode 100644 index a7d872d..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/tbdef_wsc.f90 +++ /dev/null @@ -1,83 +0,0 @@ -subroutine test_wigner_seitz_0d - use xtb_mctc_accuracy, only : wp - use assertion - use xtb_type_molecule - use xtb_type_wsc - implicit none - type(TMolecule) :: mol - type(tb_wsc) :: wsc - - real(wp),parameter :: thr = 1.0e-10_wp - integer, parameter :: nat = 3 - integer, parameter :: at(nat) = [8,1,1] - real(wp),parameter :: xyz(3,nat) = reshape(& - [ 0.00000000000000_wp, 0.00000000000000_wp, -0.73578586109551_wp, & - & 1.44183152868459_wp, 0.00000000000000_wp, 0.36789293054775_wp, & - &-1.44183152868459_wp, 0.00000000000000_wp, 0.36789293054775_wp & - & ],shape(xyz)) - - call init(mol, at, xyz) - - call generate_wsc(mol,wsc) - - call assert(allocated(wsc%lattr)) - call assert(allocated(wsc%itbl)) - - call assert(all(wsc%itbl <= 1)) - call assert(all(wsc%lattr == 0)) - - call terminate(afail) -end subroutine test_wigner_seitz_0D - -subroutine test_wigner_seitz_3D - use xtb_mctc_accuracy, only : wp - use assertion - - use xtb_type_molecule - use xtb_type_wsc - - use xtb_pbc_tools - - implicit none - - real(wp),parameter :: thr = 1.0e-10_wp - ! CaF2 - integer, parameter :: nat = 3 - integer, parameter :: at(nat) = [9,9,20] - real(wp),parameter :: abc(3,nat) = reshape(& - &[0.25_wp, 0.25_wp, 0.25_wp, & - & 0.75_wp, 0.75_wp, 0.75_wp, & - & 0.00_wp, 0.00_wp, 0.00_wp], shape(abc)) - real(wp),parameter :: lattice(3,3) = reshape(& - &[5.9598811567890_wp, 2.1071361905157_wp, 3.6496669404404_wp, & - & 0.0000000000000_wp, 6.3214085715472_wp, 3.6496669404404_wp, & - & 0.0000000000000_wp, 0.0000000000000_wp, 7.2993338808807_wp], & - & shape(lattice)) - - type(TMolecule) :: mol - type(tb_wsc) :: wsc - real(wp), allocatable :: xyz(:, :) - - allocate(xyz(3, nat)) - call coord_trafo(nat,lattice,abc,xyz) - call init(mol, at, xyz, lattice=lattice) - - call generate_wsc(mol,wsc) - - call assert(allocated(wsc%lattr)) - call assert(allocated(wsc%itbl)) - - print*,wsc%itbl - call assert(all(abs(wsc%lattr) <= 1)) - call assert_eq(wsc%itbl(1,1), 12) - call assert_eq(wsc%itbl(2,2), 12) - call assert_eq(wsc%itbl(3,3), 12) - call assert_eq(wsc%itbl(1,2), 6) - call assert_eq(wsc%itbl(1,3), 4) - call assert_eq(wsc%itbl(2,3), 4) - call assert_eq(wsc%itbl(1,2), wsc%itbl(2,1)) - call assert_eq(wsc%itbl(1,3), wsc%itbl(3,1)) - call assert_eq(wsc%itbl(2,3), wsc%itbl(3,2)) - - call terminate(afail) -end subroutine test_wigner_seitz_3D diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/tests_peeq.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/tests_peeq.f90 deleted file mode 100644 index 2f109ed..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/tests_peeq.f90 +++ /dev/null @@ -1,199 +0,0 @@ -program peeq_tester - use xtb_mctc_accuracy, only : wp -!$ use omp_lib -! ------------------------------------------------------------------------ -! general purpose library -! ------------------------------------------------------------------------ - use xtb_mctc_global - use xtb_mctc_timings - use xtb_mctc_systools - use xtb_mctc_convert - - use test_hessian - - implicit none - -! ------------------------------------------------------------------------ -! local variables -! ------------------------------------------------------------------------ - integer :: testid - integer :: idum,nargs - character(len=:),allocatable :: arg,sec - -!! ------------------------------------------------------------------------ -!! signal processing -!! ------------------------------------------------------------------------ -! external :: wSIGTERM -! external :: wSIGINT -!! here two important signal handlers are installed, it seems that -!! FORTRAN by itself cannot handle signals in the way I expected it -!! to do, but this will force it to die when I hit CTRL^C. -! call signal(2,wSIGINT) -! call signal(15,wSIGTERM) - - call mctc_init('test',10,.true.) - - nargs = command_argument_count() - if (nargs.lt.2) then - call raise('E',"Please give the tester a test to run!") - endif - - call rdarg(1,arg) - call rdarg(2,sec) - - select case(arg) - case('repulsion') - select case(sec) - case('cluster'); call test_repulsion_cluster - case('pbc3d'); call test_repulsion_pbc3d - end select - case('ncoord') - select case(sec) - case('pbc3dneighs'); call test_ncoord_pbc3d_neighbourlist - case('pbc3dlatp'); call test_ncoord_pbc3d_latticepoints - end select - case('coulomb') - select case(sec) - case('point_0d'); call test_coulomb_point_cluster - case('point_3d'); call test_coulomb_point_pbc3d - case('gfn1_0d'); call test_coulomb_gfn1_cluster - case('gfn1_3d'); call test_coulomb_gfn1_pbc3d - case('gfn2_0d'); call test_coulomb_gfn2_cluster - case('gfn2_3d'); call test_coulomb_gfn2_pbc3d - case('gaussian_0d'); call test_coulomb_gaussian_cluster - case('gaussian_3d'); call test_coulomb_gaussian_pbc3d - end select - case('eeq_model') - select case(sec) - case('water'); call test_eeq_water - case('ewald'); call test_eeq_ewald - case('gbsa'); call test_eeq_model_gbsa - case('hbond'); call test_eeq_model_hbond - case('salt'); call test_eeq_model_salt - end select - case('gfn2') - select case(sec) - case('basic'); call test_gfn2_mindless_basic - case('solvation'); call test_gfn2_mindless_solvation - case('scc'); call test_gfn2_scc - case('api'); call test_gfn2_api - case('gbsa'); call test_gfn2gbsa_api - case('salt'); call test_gfn2salt_api - case('pcem'); call test_gfn2_pcem_api - case('d-metal'); call test_gfn2_dmetal - case('cosmo'); call test_gfn2_mindless_cosmo - end select - case('gfn1') - select case(sec) - case('basic'); call test_gfn1_mindless_basic - case('solvation'); call test_gfn1_mindless_solvation - case('scc'); call test_gfn1_scc - case('api'); call test_gfn1_api - case('gbsa'); call test_gfn1gbsa_api - case('pcem'); call test_gfn1_pcem_api - case('xb'); call test_gfn1_xb - case('pbc3d'); call test_gfn1_pbc3d - case('ipea'); call test_ipea_indole - case('cosmo'); call test_gfn1_mindless_cosmo - end select - case('hessian') - call run_hessian_test(sec) - case('gfn0') - select case(sec) - case('basic'); call test_gfn0_mindless_basic - case('solvation'); call test_gfn0_mindless_solvation - case('sp'); call test_gfn0_sp - case('api'); call test_gfn0_api - case('srb'); call test_gfn0_api_srb - end select - case('gfnff') - select case(sec) - case('basic'); call test_gfnff_mindless_basic - case('solvation'); call test_gfnff_mindless_solvation - case('scaleup'); call test_gfnff_scaleup - case('pdb'); call test_gfnff_pdb - case('sdf'); call test_gfnff_sdf - case('sp'); call test_gfnff_sp - case('hb'); call test_gfnff_hb - case('gbsa');call test_gfnff_gbsa - end select - case('peeq') - select case(sec) - case('sp'); call test_peeq_sp - case('api'); call test_peeq_api - case('srb'); call test_peeq_api_srb - end select - case('dftd3') - select case(sec) - case('pbc3dneighs'); call test_dftd3_pbc3d_neighbourlist - case('pbc3dlatp'); call test_dftd3_pbc3d_latticepoints - case('pbc3datmneighs'); call test_dftd3_pbc3d_threebody_neighs - case('pbc3datmlatp'); call test_dftd3_pbc3d_threebody_latp - end select - case('dftd4') - select case(sec) - case('pbc3dneighs'); call test_dftd4_pbc3d_neighbourlist - case('pbc3dlatp'); call test_dftd4_pbc3d_latticepoints - case('pbc3datmneighs'); call test_dftd4_pbc3d_threebody_neighs - case('pbc3datmlatp'); call test_dftd4_pbc3d_threebody_latp - end select - case('geometry_reader') - select case(sec) - case('coord_3d_a'); call test_geometry_reader_file_coord_CaMgCO_3d - case('coord_3d_b'); call test_geometry_reader_file_coord_CaF2_3d - case('coord_2d'); call test_geometry_reader_file_coord_C_2d - case('coord_1d'); call test_geometry_reader_file_coord_C_1d - case('coord_0d'); call test_geometry_reader_file_coord_general_0d - case('xmol_0d'); call test_geometry_reader_file_xmol_water_0d - case('poscar_3d'); call test_geometry_reader_file_poscar_sio2_3d - case('molfile'); call test_geometry_reader_molfile_benzen - case('molfile_flat'); call test_geometry_reader_molfile_benzen_flat - case('sdfile'); call test_geometry_reader_file_sdf_h2o - case('sdfile_flat'); call test_geometry_reader_file_sdf_h2o_flat - case('sdfile_noh'); call test_geometry_reader_file_sdf_benzen_hquery - case('pdb'); call test_geometry_reader_file_pdb_4qxx - case('pdb_noh'); call test_geometry_reader_file_pdb_4qxx_noh - case('gen'); call test_geometry_reader_file_gen - end select - case('pbc_tools') - select case(sec) - case('convert'); call test_pbc_tools_convert - case('cutoff'); call test_pbc_tools_cutoff - end select - case('xtb_type_molecule') - select case(sec) - case('mic'); call test_class_molecule_mic_distances - case('axis'); call test_class_molecule_axis_trafo - end select - case('xtb_type_wsc') - select case(sec) - case('0d'); call test_wigner_seitz_0d - case('3d'); call test_wigner_seitz_3d - end select - case('xtb_type_atomlist') - select case(sec) - case('list'); call test_atomlist - end select - case('symmetry') - select case(sec) - case('water'); call test_symmetry_water - case('li8'); call test_symmetry_li8 - case('pcl3'); call test_symmetry_pcl3 - case('c20'); call test_symmetry_c20 - end select - case('thermo') - select case(sec) - case('axis'); call test_axis - case('calc'); call test_thermo_calc - case('print'); call test_print_thermo - end select - case('latticepoint') - select case(sec) - case('pbc3d'); call test_latticepoint_pbc3d - end select - end select - - ! falling through the tester is always an error - call terminate(1) - -end program peeq_tester diff --git a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/thermo.f90 b/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/thermo.f90 deleted file mode 100644 index 44b5d3a..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/TESTSUITE/thermo.f90 +++ /dev/null @@ -1,231 +0,0 @@ -subroutine test_axis - use xtb_mctc_accuracy, only : wp - use assertion - - use xtb_mctc_convert - use xtb_type_molecule - use xtb_splitparam - - use xtb_axis - - implicit none - - real(wp), parameter :: thr = 1.0e-8_wp - real(wp), parameter :: thr2 = 1.0e-5_wp - integer, parameter :: nat = 6 - integer, parameter :: at(nat) = [8,8,1,1,1,1] - real(wp), parameter :: ams(nat) = [15.99940492_wp,15.99940492_wp, & - & 1.00794075_wp, 1.00794075_wp, 1.00794075_wp, 1.00794075_wp] - real(wp), parameter :: iso(nat) = [16.99913170_wp,17.9991610_wp, & - & 2.01107778_wp, 3.01042777_wp, 1.00794075_wp, 1.00794075_wp] - real(wp), parameter :: xyz(3,nat) = reshape([& - &-2.98956539380840_wp,-0.24213847149862_wp,-0.00000088744317_wp, & - & 2.35000755760470_wp, 0.22356837963350_wp,-0.00000838160401_wp, & - &-1.19731697901940_wp, 0.13238632078926_wp,-0.00000485980301_wp, & - &-3.84082093208368_wp, 1.35616304830930_wp, 0.00002536003281_wp, & - & 2.83883868349296_wp,-0.73499856747260_wp,-1.46075352362473_wp, & - & 2.83885706381384_wp,-0.73498070976087_wp, 1.46074229244211_wp],& - & shape(xyz)) - type(TMolecule) :: mol - real(wp) :: moments(3), rot(3) - real(wp) :: rot1(3) - real(wp) :: rot2(3), avmom2, mass2 - real(wp) :: eval3(3), coord3(3,nat) - real(wp) :: rot4(3), evec4(3,3) - - call init(mol, at, xyz) - mol%atmass = ams * amutoau - - moments = mol%moments_of_inertia() - - call assert_close(moments(1), 15649.5560990126_wp, thr2) - call assert_close(moments(2), 484991.786527778_wp, thr2) - call assert_close(moments(3), 485024.382510520_wp, thr2) - - rot = 0.5_wp*autorcm/[moments(3), moments(2), moments(1)] - - call assert_close(rot(1), .226251131473004_wp, thr) - call assert_close(rot(2), .226266337664493_wp, thr) - call assert_close(rot(3), 7.01216792608729_wp, thr) - - atmass = ams - - call axis(mol%n, mol%at, mol%xyz, rot1(1), rot1(2), rot1(3)) - - call assert_close(rot1(1), .226251131473004_wp, thr2) - call assert_close(rot1(2), .226266337664493_wp, thr2) - call assert_close(rot1(3), 7.01216792608729_wp, thr2) - - call axis2(mol%n, mol%at, mol%xyz, rot2(1), rot2(2), rot2(3), avmom2, mass2) - - call assert_close(rot2(1), .226251131473004_wp, thr2) - call assert_close(rot2(2), .226266337664493_wp, thr2) - call assert_close(rot2(3), 7.01216792608729_wp, thr2) - - call axisvec(mol%n, mol%at, mol%xyz, rot4(1), rot4(2), rot4(3), evec4) - - call assert_close(rot4(1), .226251131473004_wp, thr2) - call assert_close(rot4(2), .226266337664493_wp, thr2) - call assert_close(rot4(3), 7.01216792608729_wp, thr2) - - mol%atmass = iso * amutoau - - moments = mol%moments_of_inertia() - - call assert_close(moments(1), 23062.951395017_wp, thr2) - call assert_close(moments(2), 569661.08474644_wp, thr2) - call assert_close(moments(3), 577041.88473780_wp, thr2) - - rot = 0.5_wp*autorcm/[moments(3), moments(2), moments(1)] - - call assert_close(rot(1), .19017218374861_wp, thr) - call assert_close(rot(2), .19263614502269_wp, thr) - call assert_close(rot(3), 4.7581644454539_wp, thr) - - atmass = iso - - call axis(mol%n, mol%at, mol%xyz, rot1(1), rot1(2), rot1(3)) - - call assert_close(rot1(1), .19017218374861_wp, thr2) - call assert_close(rot1(2), .19263614502269_wp, thr2) - call assert_close(rot1(3), 4.7581644454539_wp, thr2) - - call axis2(mol%n, mol%at, mol%xyz, rot2(1), rot2(2), rot2(3), avmom2, mass2) - - call assert_close(rot2(1), .19017218374861_wp, thr2) - call assert_close(rot2(2), .19263614502269_wp, thr2) - call assert_close(rot2(3), 4.7581644454539_wp, thr2) - - call axisvec(mol%n, mol%at, mol%xyz, rot4(1), rot4(2), rot4(3), evec4) - - call assert_close(rot4(1), .19017218374861_wp, thr2) - call assert_close(rot4(2), .19263614502269_wp, thr2) - call assert_close(rot4(3), 4.7581644454539_wp, thr2) - - call terminate(afail) - -end subroutine test_axis - -subroutine test_thermo_calc - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - use assertion - - use xtb_mctc_convert - use xtb_thermo - - implicit none - - real(wp), parameter :: thr = 1.0e-8_wp - integer, parameter :: nat = 6 - integer, parameter :: nvibs = 12 - real(wp), parameter :: ams(nat) = [15.99940492_wp,15.99940492_wp, & - & 1.00794075_wp, 1.00794075_wp, 1.00794075_wp, 1.00794075_wp] - real(wp), parameter :: moments(3) = & - &[15649.5560990126_wp, 484991.786527778_wp, 485024.382510520_wp] - real(wp), parameter :: vibs(nvibs) = & - &[117.29518854_wp, 161.91929949_wp, 164.05816261_wp, & - & 218.07506352_wp, 402.96868229_wp, 558.86387616_wp, & - &1523.62725135_wp, 1561.31279119_wp, 3460.43559680_wp, & - &3633.65239963_wp, 3636.81476002_wp, 3665.34271369_wp]*rcmtoau - real(wp), parameter :: vibs_iso(nvibs) = & - &[ 86.38105508090_wp, 141.77084264327_wp, 155.89354123588_wp, & - & 182.95872682340_wp, 333.60535802793_wp, 421.06198802042_wp, & - &1060.49921429103_wp, 1518.72673328712_wp, 2224.56212998692_wp, & - &2512.05098623212_wp, 3621.54401864530_wp, 3625.88416620323_wp]*rcmtoau - real(wp), parameter :: rotational_constants(3) = & - & 0.5_wp*autorcm/[moments(3), moments(2), moments(1)] - real(wp), parameter :: averaged_moment = & - & (moments(1)+moments(2)+moments(3))/3 /(kgtome*aatoau**2*1.0e+20_wp) - logical, parameter :: atom = .false. - logical, parameter :: linear = .false. - real(wp), parameter :: symmetry_number = 1 - real(wp), parameter :: energy = 0.0_wp - real(wp), parameter :: temperature = 298.15_wp - real(wp), parameter :: rotor_cutoff = 100.0_wp - logical, parameter :: pr = .true. - real(wp) :: et, ht, g, ts - - call thermodyn(stdout,rotational_constants(1),rotational_constants(2), & - & rotational_constants(3),averaged_moment,linear,atom, & - & symmetry_number,sum(ams),vibs,nvibs,energy,temperature, & - & rotor_cutoff,et,ht,g,ts,0.5_wp*sum(vibs),pr) - - call assert_close(et, 0.50275771916811E-01_wp, thr) - call assert_close(ht, 0.67528241233247E-02_wp, thr) - call assert_close(g, 0.17417501635698E-01_wp, thr) - call assert_close(ts, 0.32858270281112E-01_wp, thr) - - call terminate(afail) -end subroutine test_thermo_calc - -subroutine test_print_thermo - use xtb_mctc_accuracy, only : wp - use xtb_mctc_io, only : stdout - use assertion - - use xtb_mctc_convert - use xtb_splitparam - - use xtb_axis - use xtb_propertyoutput - - implicit none - - real(wp) :: zp - real(wp), parameter :: thr = 1.0e-8_wp - real(wp), parameter :: thr2 = 1.0e-5_wp - integer, parameter :: nat = 6 - integer, parameter :: at(nat) = [8,8,1,1,1,1] - real(wp), parameter :: ams(nat) = [15.99940492_wp,15.99940492_wp, & - & 1.00794075_wp, 1.00794075_wp, 1.00794075_wp, 1.00794075_wp] - real(wp), parameter :: iso(nat) = [16.99913170_wp,17.9991610_wp, & - & 2.01107778_wp, 3.01042777_wp, 1.00794075_wp, 1.00794075_wp] - real(wp), parameter :: xyz(3,nat) = reshape([& - &-2.98956539380840_wp,-0.24213847149862_wp,-0.00000088744317_wp, & - & 2.35000755760470_wp, 0.22356837963350_wp,-0.00000838160401_wp, & - &-1.19731697901940_wp, 0.13238632078926_wp,-0.00000485980301_wp, & - &-3.84082093208368_wp, 1.35616304830930_wp, 0.00002536003281_wp, & - & 2.83883868349296_wp,-0.73499856747260_wp,-1.46075352362473_wp, & - & 2.83885706381384_wp,-0.73498070976087_wp, 1.46074229244211_wp],& - & shape(xyz)) - integer, parameter :: nvibs = nat*3 - real(wp), parameter :: vibs(nvibs) = & - &[ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - & 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - & 117.29518854_wp, 161.91929949_wp, 164.05816261_wp, & - & 218.07506352_wp, 402.96868229_wp, 558.86387616_wp, & - &1523.62725135_wp, 1561.31279119_wp, 3460.43559680_wp, & - &3633.65239963_wp, 3636.81476002_wp, 3665.34271369_wp] - real(wp), parameter :: vibs_iso(nvibs) = & - &[ 0.00000000000_wp, 0.00000000000_wp, 0.00000000000_wp, & - & 0.00000000000_wp, 0.00000000000_wp, 0.00000000000_wp, & - & 86.38105508090_wp, 141.77084264327_wp, 155.89354123588_wp, & - & 182.95872682340_wp, 333.60535802793_wp, 421.06198802042_wp, & - &1060.49921429103_wp, 1518.72673328712_wp, 2224.56212998692_wp, & - &2512.05098623212_wp, 3621.54401864530_wp, 3625.88416620323_wp] - real(wp), parameter :: energy = 0.0_wp - real(wp) :: etot, htot, gtot - integer :: nimag - - atmass = ams - - call print_thermo(stdout,nat,nvibs,at,xyz,vibs,energy, & - & htot,gtot,nimag,.true.,zp) - - call assert_eq(nimag, 0) - call assert_close(htot, 0.50275771916811E-01_wp, thr) - call assert_close(gtot, 0.17337250373280E-01_wp, thr) - - atmass = iso - - call print_thermo(stdout,nat,nvibs,at,xyz,vibs_iso,energy, & - & htot,gtot,nimag,.true.,zp) - - call assert_eq(nimag, 0) - call assert_close(htot, 0.43308512037251E-01_wp, thr) - call assert_close(gtot, 0.88976699718681E-02_wp, thr) - - call terminate(afail) - -end subroutine test_print_thermo diff --git a/qupkake/xtb-641/xtb-6.4.1/assets/inputs/coord/caffeine.coord b/qupkake/xtb-641/xtb-6.4.1/assets/inputs/coord/caffeine.coord deleted file mode 100644 index d777ebf..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/assets/inputs/coord/caffeine.coord +++ /dev/null @@ -1,26 +0,0 @@ -$coord - 2.02799738646442 0.09231312124713 -0.14310895950963 C - 4.75011007621000 0.02373496014051 -0.14324124033844 N - 6.33434307654413 2.07098865582721 -0.14235306905930 C - 8.72860718071825 1.38002919517619 -0.14265542523943 N - 8.65318821103610 -1.19324866489847 -0.14231527453678 C - 6.23857175648671 -2.08353643730276 -0.14218299370797 C - 5.63266886875962 -4.69950321056008 -0.13940509630299 C - 3.44931709749015 -5.48092386085491 -0.14318454855466 O - 7.77508917214346 -6.24427872938674 -0.13107140408805 N - 10.30229550927022 -5.39739796609292 -0.13672168520430 C - 12.07410272485492 -6.91573621641911 -0.13666499342053 O - 10.70038521493902 -2.79078533715849 -0.14148379504141 N - 13.24597858727017 -1.76969072232377 -0.14218299370797 C - 7.40891694074004 -8.95905928176407 -0.11636933482904 C - 1.38702118184179 2.05575746325296 -0.14178615122154 H 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4.12599705372900 -1.36164184366329 0.09280168923320 -N 3.32960241513642 -0.86728091800343 -0.99832944071139 -C 3.78057443409672 -0.54116647103130 -2.23059974248466 -O 3.04215736615235 -0.49739181490405 -3.19842731717708 -C 5.21422892212231 -0.18253147399184 -2.35444289723476 -C 5.87582516895670 0.61411387446773 -1.42595677001613 -C 7.19735276149193 0.97418571930306 -1.62854358196679 -C 7.86924363190920 0.54369211104811 -2.76134630886935 -C 7.21198661152069 -0.23268009942841 -3.70371179743003 -C 5.88898892602259 -0.58240577531325 -3.50429602695658 -H 5.35815759360643 -1.17972272118238 -4.23997551843760 -H 7.73339483774093 -0.55828989847416 -4.59752172511528 -H 8.90589087887168 0.82209042978918 -2.91596886003763 -H 7.70659950948429 1.59609385235223 -0.90001452504522 -H 5.34662073139270 0.96722785471406 -0.54804547099080 -H 2.35372603597705 -1.13581656250778 -0.92805997792707 -C 4.05164267592348 -0.49223807721407 1.31558083515360 -C 3.00893439484731 0.39835201685449 1.52213310312531 -C 2.93219960150823 1.13038964927044 2.69505538510186 -C 3.89950617571995 0.97631191063620 3.67471628636534 -C 4.94268142758468 0.08492562945832 3.47898204736814 -C 5.01391626805056 -0.64590838002696 2.30553542679038 -H 5.81600993424474 -1.35931646572247 2.14772196574119 -H 5.70046843397824 -0.04140120095247 4.24465748987104 -H 3.83916582620011 1.54999966309067 4.59276451640817 -H 2.11144231507796 1.82037338403752 2.84748797399134 -H 2.25083747473477 0.52037131490303 0.75600605502183 -H 5.16226233179803 -1.44693032750892 -0.23098830761639 - diff --git a/qupkake/xtb-641/xtb-6.4.1/assets/logo/README.md b/qupkake/xtb-641/xtb-6.4.1/assets/logo/README.md deleted file mode 100644 index 308bb77..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/assets/logo/README.md +++ /dev/null @@ -1,7 +0,0 @@ -# The xTB Logo - -Extended Tight Binding Extended Tight Binding - -Created by Sebastian Ehlert. - -Creative Commons License
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License. diff --git a/qupkake/xtb-641/xtb-6.4.1/assets/logo/xtb.svg b/qupkake/xtb-641/xtb-6.4.1/assets/logo/xtb.svg deleted file mode 100644 index 2c5aba5..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/assets/logo/xtb.svg +++ /dev/null @@ -1,466 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - image/svg+xml - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/qupkake/xtb-641/xtb-6.4.1/assets/logo/xtb_alt.svg b/qupkake/xtb-641/xtb-6.4.1/assets/logo/xtb_alt.svg deleted file mode 100644 index de11899..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/assets/logo/xtb_alt.svg +++ /dev/null @@ -1,306 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - image/svg+xml - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - diff --git a/qupkake/xtb-641/xtb-6.4.1/assets/meson.build b/qupkake/xtb-641/xtb-6.4.1/assets/meson.build deleted file mode 100644 index 149bd3b..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/assets/meson.build +++ /dev/null @@ -1,48 +0,0 @@ -# This file is part of xtb. -# -# Copyright (C) 2019-2020 Sebastian Ehlert -# -# xtb is free software: you can redistribute it and/or modify it under -# the terms of the GNU Lesser General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# xtb is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU Lesser General Public License for more details. -# -# You should have received a copy of the GNU Lesser General Public License -# along with xtb. If not, see . - -# misc. files for xtb installation -setup_files = [ - 'config_env.bash', - 'config_env.csh', -] -foreach file: setup_files - install_data(configure_file(input: files('templates'/file), - output: file, configuration: config)) -endforeach - -# generate a pkg-config file for xtb -pkg_config = '@0@.pc'.format(meson.project_name()) -install_data(configure_file(input: files('templates'/pkg_config), - output: pkg_config, configuration: config), - install_dir: get_option('libdir')/'pkgconfig') - -# generate a tcl environment module -# The convention is to name the file after the version and put it in a directory -# with the program name, but we will name the intermediate tcl file differently. -# On installation the file will be copied to the data_dir (share/xtb) and renamed -# to the version number. -env_module = '@0@.tcl'.format(meson.project_name()) -install_data( - configure_file( - input: files('templates/env-module.tcl'), - output: env_module, - configuration: config, - ), - rename: meson.project_version(), - install_dir: get_option('datadir')/'modules'/'modulefiles'/meson.project_name() -) diff --git a/qupkake/xtb-641/xtb-6.4.1/assets/references.bib b/qupkake/xtb-641/xtb-6.4.1/assets/references.bib deleted file mode 100644 index 3c7f3ea..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/assets/references.bib +++ /dev/null @@ -1,162 +0,0 @@ -@article{bannwarth2020, - title={Extended tight‐binding quantum chemistry methods}, - author={Bannwarth, Christoph and Caldeweyher, Eike and Ehlert, Sebastian and Hansen, Andreas and Pracht, Philipp and Seibert, Jakob and Spicher, Spicher and Grimme, Stefan}, - journal={{WIREs} Comput{.} Mol{.} Sci{.}}, - volume = {11}, - year={2020}, - pages={e01493}, - doi={10.1002/wcms.1493}, - url={https://dx.doi.org/10.1002/wcms.1493} -} - -@article{grimme2017, - title={A robust and accurate tight-binding quantum chemical method for structures, vibrational frequencies, and noncovalent interactions of large molecular systems parametrized for all spd-block elements (Z=1--86)}, - author={Grimme, Stefan and Bannwarth, Christoph and Shushkov, Philip}, - journal={J{.} Chem{.} Theory Comput{.}}, - volume={13}, - number={5}, - pages={1989--2009}, - year={2017}, - doi={10.1021/acs.jctc.7b00118}, - url={https://dx.doi.org/10.1021/acs.jctc.7b00118}, - publisher={ACS Publications} -} - -@article{grimme2019, - title={Exploration of chemical compound, conformer, and reaction space with meta-dynamics simulations based on tight-binding quantum chemical calculations}, - author={Grimme, Stefan}, - journal={J{.} Chem{.} Theory Comput{.}}, - volume={15}, - number={5}, - pages={2847--2862}, - year={2019}, - doi={10.1021/acs.jctc.9b00143}, - url={https://dx.doi.org/10.1021/acs.jctc.9b00143}, - publisher={ACS Publications} -} - -@article{koopman2019, - title={Calculation of Electron Ionization Mass Spectra with Semiempirical GFNn-xTB Methods}, - author={Koopman, Jeroen and Grimme, Stefan}, - journal={ACS Omega}, - volume={4}, - number={12}, - pages={15120--15133}, - year={2019}, - doi={10.1021/acsomega.9b02011}, - url={https://dx.doi.org/10.1021/acsomega.9b02011}, - publisher={ACS Publications} -} - -@article{asgeirsson2017, - title={Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules}, - author={{\'A}sgeirsson, Vilhj{\'a}lmur and Bauer, Christoph A and Grimme, Stefan}, - journal={Chem{.} Sci{.}}, - volume={8}, - number={7}, - pages={4879--4895}, - year={2017}, - doi={10.1039/c7sc00601b}, - url={https://dx.doi.org/10.1039/c7sc00601b}, - publisher={Royal Society of Chemistry} -} - -@article{grimme2016, - title={Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)}, - author={Grimme, Stefan and Bannwarth, Christoph}, - journal={J{.} Chem{.} Phys{.}}, - volume={145}, - number={5}, - pages={054103}, - year={2016}, - doi={10.1063/1.4959605}, - url={https://dx.doi.org/10.1063/1.4959605}, - publisher={AIP Publishing LLC} -} - -@article{caldeweyher2020, - title={Extension and evaluation of the D4 London-dispersion model for periodic systems}, - author={Caldeweyher, Eike and Mewes, Jan-Michael and Ehlert, Sebastian and Grimme, Stefan}, - journal={Phys{.} Chem{.} Chem{.} Phys{.}}, - volume={22}, - number={16}, - pages={8499--8512}, - year={2020}, - doi={10.1039/D0CP00502A}, - url={https://dx.doi.org/10.1039/D0CP00502A}, - publisher={Royal Society of Chemistry} -} - -@article{caldeweyher2019, - title={A generally applicable atomic-charge dependent London dispersion correction}, - author={Caldeweyher, Eike and Ehlert, Sebastian and Hansen, Andreas and Neugebauer, Hagen and Spicher, Sebastian and Bannwarth, Christoph and Grimme, Stefan}, - journal={J{.} Chem{.} Phys{.}}, - volume={150}, - number={15}, - pages={154122}, - year={2019}, - doi={10.1063/1.5090222}, - url={https://dx.doi.org/10.1063/1.5090222}, - publisher={AIP Publishing LLC} -} - -@article{caldeweyher2017, - title={Extension of the D3 dispersion coefficient model}, - author={Caldeweyher, Eike and Bannwarth, Christoph and Grimme, Stefan}, - journal={J{.} Chem{.} Phys{.}}, - volume={147}, - number={3}, - pages={034112}, - year={2017}, - doi={10.1063/1.4993215}, - url={https://dx.doi.org/10.1063/1.4993215}, - publisher={AIP Publishing LLC} -} - -@article{spicher2020, - title={Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems}, - author={Spicher, Sebastian and Grimme, Stefan}, - journal={Angew{.} Chem{.} Int{.} Ed{.}}, - volume={59}, - pages={15665--15673}, - year={2020}, - doi={10.1002/anie.202004239}, - url={https://dx.doi.org/10.1002/anie.202004239}, - publisher={Wiley Online Library} -} - -@article{spicher2021, - author={Spicher, Sebastian and Grimme, Stefan}, - title={Single-Point Hessian Calculations for Improved Vibrational Frequencies and Rigid-Rotor-Harmonic-Oscillator Thermodynamics}, - journal={J{.} Chem{.} Theory Comput{.}}, - volume={17}, - number={3}, - pages={1701--1714}, - year={2021}, - doi={10.1021/acs.jctc.0c01306}, - url={https://doi.org/10.1021/acs.jctc.0c01306}, - eprint={https://doi.org/10.1021/acs.jctc.0c01306}, - publisher={ACS Publications} -} - -@article{pracht2019, - title={A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules}, - author={Pracht, Philipp and Caldeweyher, Eike and Ehlert, Sebastian and Grimme, Stefan}, - year={2019}, - doi={10.26434/chemrxiv.8326202.v1}, - url={https://dx.doi.org/10.26434/chemrxiv.8326202.v1}, - publisher={ChemRxiv} -} - -@article{bannwarth2019, - title={GFN2-xTB—An accurate and broadly parametrized self-consistent tight-binding quantum chemical method with multipole electrostatics and density-dependent dispersion contributions}, - author={Bannwarth, Christoph and Ehlert, Sebastian and Grimme, Stefan}, - journal={J{.} Chem{.} Theory Comput{.}}, - volume={15}, - number={3}, - pages={1652--1671}, - year={2019}, - doi={10.1021/acs.jctc.8b01176}, - url={https://dx.doi.org/10.1021/acs.jctc.8b01176}, - publisher={ACS Publications} -} diff --git a/qupkake/xtb-641/xtb-6.4.1/assets/templates/config_env.bash b/qupkake/xtb-641/xtb-6.4.1/assets/templates/config_env.bash deleted file mode 100755 index 7cd9892..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/assets/templates/config_env.bash +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/bash -# run this script to set up a xtb environment -# requirements: $XTBHOME is set to `pwd` -if [ -z "${XTBHOME}" ]; then - XTBHOME="$(cd -P "$(dirname "${BASH_SOURCE[0]}")" && pwd)/../../" -fi - -# set up path for xtb, using the xtb directory and the users home directory -XTBPATH=${XTBHOME}/@datadir@:${HOME} - -# to include the documentation we include our man pages in the users manpath -MANPATH=${MANPATH}:${XTBHOME}/@mandir@ - -# finally we have to make the binaries -PATH=${PATH}:${XTBHOME}/@bindir@ - -# enable package config for xtb -PKG_CONFIG_PATH=${PKG_CONFIG_PATH}:${XTBHOME}/@libdir@/pkgconfig - -export PATH XTBPATH MANPATH PKG_CONFIG_PATH diff --git a/qupkake/xtb-641/xtb-6.4.1/assets/templates/config_env.csh b/qupkake/xtb-641/xtb-6.4.1/assets/templates/config_env.csh deleted file mode 100755 index ec749b6..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/assets/templates/config_env.csh +++ /dev/null @@ -1,18 +0,0 @@ -#!/bin/csh -# run this script to set up a xtb environment -# requirements: $XTBHOME is set to `pwd` -if ( ! ${?XTBHOME} ) then - setenv XTBHOME "`dirname $0`/../../" -endif - -# set up path for xtb, using the xtb directory and the users home directory -setenv XTBPATH ${XTBHOME}/@datadir@:${HOME} - -# to include the documentation we include our man pages in the users manpath -setenv MANPATH ${MANPATH}:${XTBHOME}/@mandir@ - -# finally we have to make the binaries and scripts accessable -setenv PATH ${PATH}:${XTBHOME}/@bindir@ - -# enable package config for xtb -setenv PKG_CONFIG_PATH ${PKG_CONFIG_PATH}:${XTBHOME}/@libdir@/pkgconfig diff --git a/qupkake/xtb-641/xtb-6.4.1/assets/templates/env-module.tcl b/qupkake/xtb-641/xtb-6.4.1/assets/templates/env-module.tcl deleted file mode 100644 index 0b8be20..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/assets/templates/env-module.tcl +++ /dev/null @@ -1,12 +0,0 @@ -#%Module -set prefix @prefix@ - -module-whatis "@description@" - -prepend-path XTBPATH $prefix/@datadir@ -prepend-path PATH $prefix/@bindir@ -prepend-path MANPATH $prefix/@mandir@ -prepend-path PKG_CONFIG_PATH $prefix/@libdir@/pkgconfig - -# Only allow to load one instance of @name@ -conflict @name@ diff --git a/qupkake/xtb-641/xtb-6.4.1/assets/templates/version.f90 b/qupkake/xtb-641/xtb-6.4.1/assets/templates/version.f90 deleted file mode 100644 index 9184441..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/assets/templates/version.f90 +++ /dev/null @@ -1,3 +0,0 @@ -character(len=*),parameter :: version = "@version@ (@commit@)" -character(len=*),parameter :: date = "@date@" -character(len=*),parameter :: author = "'@author@@@origin@'" diff --git a/qupkake/xtb-641/xtb-6.4.1/assets/templates/xtb.pc b/qupkake/xtb-641/xtb-6.4.1/assets/templates/xtb.pc deleted file mode 100644 index d7eae88..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/assets/templates/xtb.pc +++ /dev/null @@ -1,9 +0,0 @@ -prefix=@prefix@ -libdir=${prefix}/@libdir@ -includedir=${prefix}/@includedir@ - -Name: @name@ -Description: @description@ -Version: @version@ -Libs: -L${libdir} -l@name@ -Cflags: -I${includedir} diff --git a/qupkake/xtb-641/xtb-6.4.1/assets/xtb.wrap b/qupkake/xtb-641/xtb-6.4.1/assets/xtb.wrap deleted file mode 100644 index 1801467..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/assets/xtb.wrap +++ /dev/null @@ -1,4 +0,0 @@ -[wrap-git] -directory = xtb -url = https://github.com/grimme-lab/xtb.git -revision = head diff --git a/qupkake/xtb-641/xtb-6.4.1/cmake/CMakeLists.txt b/qupkake/xtb-641/xtb-6.4.1/cmake/CMakeLists.txt deleted file mode 100644 index 2dd9728..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/cmake/CMakeLists.txt +++ /dev/null @@ -1,46 +0,0 @@ -cmake_minimum_required(VERSION 3.9) - -if(CMAKE_Fortran_COMPILER_ID MATCHES "GNU") - set(dialect "-fdefault-real-8 -fdefault-double-8 -ffree-line-length-none -fbacktrace") - set(bounds "-fbounds-check") - if(NOT CMAKE_Fortran_COMPILER_VERSION VERSION_GREATER_EQUAL 8.0.0) - set(DISABLE_OMP ON PARENT_SCOPE) - endif() -endif() -if(CMAKE_Fortran_COMPILER_ID MATCHES "Intel") - set(dialect "-axAVX2 -r8 -traceback") - set(bounds "-check bounds") -endif() -if(CMAKE_Fortran_COMPILER_ID MATCHES "PGI") - set(dialect "-Mbackslash -Mallocatable=03 -r8 -traceback") -endif() -set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} ${bounds}" PARENT_SCOPE) -set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} ${dialect}" PARENT_SCOPE) - - -# Program version, split to get major version for SOVERSION -string(REGEX MATCHALL "[0-9]+" version-split "${PROJECT_VERSION}") -list(GET version-split 0 XTB_VERSION_MAJOR) -set(XTB_VERSION_MAJOR "${XTB_VERSION_MAJOR}" PARENT_SCOPE) - - -# Populate xtb_version.fh -set(version ${PROJECT_VERSION}) -execute_process(COMMAND git rev-parse HEAD - RESULT_VARIABLE git_return - OUTPUT_VARIABLE commit) -if(git_return) - set(commit "unknown-commit") -else() - string(REGEX REPLACE "\n$" "" commit ${commit}) -endif() -string(TIMESTAMP date "%m/%d/%Y") -set(author $ENV{USERNAME}) -set(origin ${CMAKE_HOST_SYSTEM_NAME}) -configure_file( - "${xtb-dir}/assets/templates/version.f90" - "${CMAKE_CURRENT_BINARY_DIR}/xtb_version.fh" - @ONLY -) - -set(xtb-config-dir "${CMAKE_CURRENT_BINARY_DIR}" PARENT_SCOPE) diff --git a/qupkake/xtb-641/xtb-6.4.1/cmake/README.adoc b/qupkake/xtb-641/xtb-6.4.1/cmake/README.adoc deleted file mode 100644 index 79e04b9..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/cmake/README.adoc +++ /dev/null @@ -1,172 +0,0 @@ -= Building xtb with CMake - -To build `xtb` from the source in this repository the https://cmake.org/[CMake build system] can be employed. -The build files used require a CMake verson version of >= 3.9 or newer. -We highly recommend to use CMake together with the https://ninja-build.org/[ninja] (version 1.10 required), but the default make build will work as well. - -== Getting CMake - -CMake should be available in a sufficient up-to-date version from your operating systems package manager. -You can also use `conda` to install CMake and ninja from the conda-forge channel - -[source,bash] ----- -conda config --add channels conda-forge -conda install cmake ninja ----- - -Alternatively you can install the latest version of CMake and ninja with `pip` (or `pip3` depending on your system): - -[source,bash] ----- -pip install cmake ninja [--user] ----- - -== Configure Intel Fortran build with MKL - -The recommended build for `xtb` is with Intel Parallel Studio using the Intel Fortran compiler and the Math Kernel Library as default backend. -Precompiled, statically linked `xtb` binaries for Linux are provided at https://github.com/grimme-lab/xtb/releases/latest[release page]. -With CMake 3.13 and newer the configuration can be conveniently performed from the repository root by - -[source,bash] ----- -export FC=ifort CC=icc -cmake -B_build -S. -GNinja -DCMAKE_BUILD_TYPE=Release ----- - -For older versions of CMake use - -[source,bash] ----- -export FC=ifort CC=icc -mkdir _build -pushd _build -cmake -GNinja -DCMAKE_BUILD_TYPE=Release .. -popd ----- - -To build the project use - -[source,bash] ----- -ninja -C _build ----- - -Note, ninja will by default use all the threads available on your system. -If you share the build machine with others it might be helpful to reduce the number of concurrent jobs using the `-j` flag. -In case you prefer make leave out the `-GNinja` option and run - -[source,bash] ----- -make -C _build -j ----- - -to build the project. - -== Configure GCC build - -`xtb` can also be compiled with GCC version 8 or later. -The configuration with CMake 3.13 or newer can be performed conveniently with - -[source,bash] ----- -export FC=gfortran CC=gcc -cmake -B_build -S. -GNinja -DCMAKE_BUILD_TYPE=Release ----- - -For older versions of CMake you have to use - -[source,bash] ----- -export FC=gfortran CC=gcc -mkdir _build -pushd _build -cmake -GNinja -DCMAKE_BUILD_TYPE=Release .. -popd ----- - -To compile and run `xtb` with GCC 7 (especially 7.3.0) the source code has to be patched at several placed, for appropriate patches visit the https://github.com/grimme-lab/xtb-feedstock[conda-forge feedstock repository]. -If you are compiling `xtb` on Darwin platforms, ensure that GCC is the actual GCC and not clang. -The build can be performed just like before: - -[source,bash] ----- -ninja -C _build ----- - -== Testing the build with CTest - -After successfully building the `xtb` program ensure that it is working as expected. -Run the testsuite with - -[source,bash] ----- -ninja -C build test ----- - -If you have chosen make as generator use the same command with make. -All tests should pass, otherwise https://github.com/grimme-lab/xtb/issues/new/choose[open an issue]. - -== Installing xtb with CMake - -To use `xtb` in production or to pack a release with precompiled binaries the project should be installed with ninja. -The installation prefix defaults to `/usr/local` on Linux systems, you might want to adjust this first by configuring your build with - -[source,bash] ----- -cmake _build -DCMAKE_INSTALL_PREFIX=$HOME/.local ----- - -To perform the actual installation run - -[source,bash] ----- -ninja -C _build install ----- - -If you have chosen make as generator use the same command with make. -Depending on the installation prefix and your user rights ninja/make might ask for the `root` access to perform the installation. - -=== Advanced configuration of install destinations - -The CMake installation uses the install directories as defined by the https://www.gnu.org/prep/standards/html_node/Directory-Variables.html[GNU Coding Standards] and implemented in the https://cmake.org/cmake/help/latest/module/GNUInstallDirs.html[`GNUInstallDirs`] module. -To modify the behaviour configure CMake with - -[source,bash] ----- -cmake _build \ - -DCMAKE_INSTALL_PREFIX=/usr \ - -DCMAKE_INSTALL_BINDIR=bin \ - -DCMAKE_INSTALL_LIBDIR=lib \ - -DCMAKE_INSTALL_INCLUDEDIR=include \ - -DCMAKE_INSTALL_DATADIR=share \ - -DCMAKE_INSTALL_MANDIR=man ----- - -This will result in a directory structure like - -[source] ----- -usr -├── bin -│   └── xtb -├── include -│   └── xtb.h -├── lib -│   ├── cmake -│   │   └── xtb -│   │   ├── xtbConfig.cmake -│   │   ├── xtbConfigVersion.cmake -│   │   ├── xtbTargets.cmake -│   │   └── xtbTargets-noconfig.cmake -│   ├── libxtb.a -│   ├── libxtb.so -> libxtb.so.6 -│   ├── libxtb.so.6 -> libxtb.so.6.3.2 -│   └── libxtb.so.6.3.2 -└── share - └── xtb - ├── param_gfn0-xtb.txt - ├── param_gfn1-xtb.txt - ├── param_gfn2-xtb.txt - └── param_ipea-xtb.txt ----- diff --git a/qupkake/xtb-641/xtb-6.4.1/cmake/config.cmake.in b/qupkake/xtb-641/xtb-6.4.1/cmake/config.cmake.in deleted file mode 100644 index 5add2f3..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/cmake/config.cmake.in +++ /dev/null @@ -1,20 +0,0 @@ -include(CMakeFindDependencyMacro) - -# Find dependencies -set(DISABLE_OMP "@DISABLE_OMP@") -if (NOT DISABLE_OMP) - find_dependency(OpenMP REQUIRED) -endif() -find_dependency(LAPACK REQUIRED) -find_dependency(BLAS REQUIRED) - -# Compute paths -get_filename_component(SPARROW_CMAKE_DIR "${CMAKE_CURRENT_LIST_FILE}" PATH) - -# Generate Target -include("${CMAKE_CURRENT_LIST_DIR}/xtbTargets.cmake") - -@PACKAGE_INIT@ - -check_required_components(xtb) - diff --git a/qupkake/xtb-641/xtb-6.4.1/include/grida38.fh b/qupkake/xtb-641/xtb-6.4.1/include/grida38.fh deleted file mode 100644 index d1f57ee..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/grida38.fh +++ /dev/null @@ -1,84 +0,0 @@ - data grida(1,1:38) / - . 0.1000000000000000D+01,-.1000000000000000D+01, - . 0.0000000000000000D+00,0.0000000000000000D+00, - . 0.0000000000000000D+00,0.0000000000000000D+00, - . 0.5773502691896257D+00,-.5773502691896257D+00, - . 0.5773502691896257D+00,-.5773502691896257D+00, - . 0.5773502691896257D+00,-.5773502691896257D+00, - . 0.5773502691896257D+00,-.5773502691896257D+00, - 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. 0.1111055571060340D-01,0.1111055571060340D-01, - . 0.1111055571060340D-01,0.1111055571060340D-01, - . 0.1187650129453714D-01,0.1187650129453714D-01, - . 0.1187650129453714D-01,0.1187650129453714D-01, - . 0.1187650129453714D-01,0.1187650129453714D-01, - . 0.1187650129453714D-01,0.1187650129453714D-01, - . 0.1187650129453714D-01,0.1187650129453714D-01, - . 0.1187650129453714D-01,0.1187650129453714D-01, - . 0.1187650129453714D-01,0.1187650129453714D-01, - . 0.1187650129453714D-01,0.1187650129453714D-01, - . 0.1187650129453714D-01,0.1187650129453714D-01, - . 0.1187650129453714D-01,0.1187650129453714D-01, - . 0.1187650129453714D-01,0.1187650129453714D-01, - . 0.1187650129453714D-01,0.1187650129453714D-01, - . 0.1181230374690448D-01,0.1181230374690448D-01, - . 0.1181230374690448D-01,0.1181230374690448D-01, - . 0.1181230374690448D-01,0.1181230374690448D-01, - . 0.1181230374690448D-01,0.1181230374690448D-01, - . 0.1181230374690448D-01,0.1181230374690448D-01, - . 0.1181230374690448D-01,0.1181230374690448D-01, - . 0.1181230374690448D-01,0.1181230374690448D-01, - . 0.1181230374690448D-01,0.1181230374690448D-01, - . 0.1181230374690448D-01,0.1181230374690448D-01, - . 0.1181230374690448D-01,0.1181230374690448D-01, - . 0.1181230374690448D-01,0.1181230374690448D-01, - . 0.1181230374690448D-01,0.1181230374690448D-01 - . / diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_acetone.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_acetone.fh deleted file mode 100644 index 6a5f3db..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_acetone.fh +++ /dev/null @@ -1,198 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_acetone = gbsa_parameter ( & - 20.70000000_wp, & - 58.08000000_wp, & - 0.79000000_wp, & - 2.01845323_wp, & - 3.27680026_wp, & - 8.34270751_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -0.93807308_wp, -0.47569452_wp, -3.60142562_wp, -5.92071848_wp, -1.46886194_wp, & - -1.72192912_wp, -1.11969341_wp, -0.40595804_wp, -0.83705615_wp, -0.45819704_wp, & - -2.18626549_wp, -1.50564685_wp, -1.43110001_wp, -0.06872289_wp, -1.58632511_wp, & - -1.56796364_wp, -1.24869376_wp, -1.10092315_wp, -2.19702785_wp, -3.25733243_wp, & - 5.20449155_wp, 0.00000000_wp, -2.68435815_wp, -2.12805789_wp, -3.20128857_wp, & - -2.58269396_wp, -8.14641982_wp, -2.01313264_wp, -1.65499020_wp, -1.78598438_wp, & - -1.84389892_wp, -1.42829016_wp, -1.44112971_wp, -1.33909468_wp, -1.38598744_wp, & - -1.10266826_wp, -2.07948233_wp, -3.43537386_wp, -1.04152524_wp, -1.14157392_wp, & - -1.94159332_wp, -2.39124703_wp, -5.00653956_wp, -2.19961718_wp, -1.26434634_wp, & - -1.60828009_wp, -1.42366089_wp, -1.44249812_wp, -2.12098454_wp, -1.43933178_wp, & - -1.23601430_wp, -1.48803587_wp, -1.56187394_wp, -1.10336144_wp, -2.13089270_wp, & - -2.96799021_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -2.27226295_wp, -1.80877548_wp, -1.03720167_wp, -5.88439557_wp, & - -1.43257790_wp, -1.36092907_wp, -1.03137578_wp, -1.11522711_wp, -1.42780084_wp, & - -1.46936060_wp, -1.07886637_wp, -1.13959783_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.54609038_wp, 0.30000000_wp, 0.97771926_wp, 1.18992994_wp, 1.17400981_wp, & - 0.66033010_wp, 0.32532398_wp, 0.30000000_wp, 0.66970221_wp, 0.30000000_wp, & - 1.90965911_wp, 0.90234194_wp, 0.83396782_wp, 0.67370415_wp, 0.90719285_wp, & - 0.30000000_wp, 0.93311314_wp, 0.30000000_wp, 0.56503080_wp, 0.30000000_wp, & - 1.02985990_wp, 0.00000000_wp, 1.22107306_wp, 0.93537160_wp, 1.09336314_wp, & - 1.01117926_wp, 0.56745970_wp, 0.96894929_wp, 1.03468675_wp, 0.30000000_wp, & - 0.76505381_wp, 0.77269304_wp, 1.15934625_wp, 0.86905928_wp, 0.30000000_wp, & - 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.71335374_wp, 1.22619976_wp, & - 0.98493485_wp, 0.67493258_wp, 1.09486809_wp, 0.96065828_wp, 0.91504956_wp, & - 0.52483855_wp, 0.70804815_wp, 0.01963447_wp, 0.83621773_wp, 1.17134911_wp, & - 1.08466435_wp, 0.96137979_wp, 0.30000000_wp, 0.64307648_wp, 0.95743684_wp, & - 0.45017603_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.28072201_wp, 0.95892421_wp, 0.79563661_wp, 0.87368677_wp, & - 0.97555957_wp, 0.83002799_wp, 0.80000000_wp, 1.00134539_wp, 0.80000000_wp, & - 0.91182395_wp, 0.86857160_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 7.19793177_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_acetone = gbsa_parameter ( & - 20.70000000_wp, & - 58.08000000_wp, & - 0.79000000_wp, & - 1.82744517_wp, & - 1.16056371_wp, & - 3.71745477_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.58616844_wp, -0.30709560_wp, -5.94928113_wp, -13.65649967_wp, -2.50699930_wp, & - -2.56310412_wp, -3.15675044_wp, -2.44808825_wp, -0.89945455_wp, -0.33634476_wp, & - -3.87007975_wp, -2.72929146_wp, -2.04849151_wp, 0.17586358_wp, -2.20812285_wp, & - -2.31423806_wp, -1.73119355_wp, -1.28889221_wp, -3.21905703_wp, -6.03598657_wp, & - -5.57005246_wp, -4.25136024_wp, -4.31991206_wp, -2.99519395_wp, -2.02492855_wp, & - 1.71668551_wp, 11.68225676_wp, -1.82459822_wp, -2.05246870_wp, -3.66452610_wp, & - -2.77606678_wp, -1.88897991_wp, -2.29491449_wp, -1.82087329_wp, -2.34857165_wp, & - -1.31367125_wp, -3.22967523_wp, -6.92349673_wp, -8.03352261_wp, -0.95352196_wp, & - -4.07110792_wp, -4.02516701_wp, 2.24676734_wp, -2.78928205_wp, -1.53836954_wp, & - -2.15615111_wp, -2.34319672_wp, -2.51689036_wp, -3.12829238_wp, -1.59731993_wp, & - -1.86791451_wp, -2.16601206_wp, -2.94891199_wp, -1.12781227_wp, -3.18229731_wp, & - -5.79886288_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -3.02379488_wp, -3.21255866_wp, 2.57275593_wp, 0.69395644_wp, & - -0.79978668_wp, -2.02076917_wp, -0.95964178_wp, -1.31659237_wp, -2.71478938_wp, & - -2.12346632_wp, -0.90197761_wp, -1.40814465_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.48130656_wp, 1.32818914_wp, 0.30000000_wp, 0.82280446_wp, 0.79342871_wp, & - 0.84069542_wp, 0.30000000_wp, 0.30000000_wp, 0.76391376_wp, 0.30000000_wp, & - 0.15633089_wp, 1.09358429_wp, 0.69841172_wp, 0.87924324_wp, 0.76121319_wp, & - 0.94722356_wp, 0.74062885_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & - 1.02523016_wp, 1.06672104_wp, 1.19745079_wp, 1.37842025_wp, 1.13846943_wp, & - 1.42662550_wp, 0.84079786_wp, 0.89696274_wp, 0.49020444_wp, 0.30000000_wp, & - 1.11091916_wp, 0.85944054_wp, 1.00706733_wp, 1.21342516_wp, 0.59847219_wp, & - 1.20576503_wp, 0.30000000_wp, 0.30000000_wp, 1.20873605_wp, 0.71782314_wp, & - 1.23226470_wp, 1.32705365_wp, 1.30515572_wp, 1.35680638_wp, 1.26591080_wp, & - 0.67728437_wp, 0.98164468_wp, 1.14661537_wp, 0.86519215_wp, 0.64492595_wp, & - 1.08495415_wp, 0.30000000_wp, 0.65422829_wp, 1.14641416_wp, 0.61548674_wp, & - 0.97521406_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.27818607_wp, 1.08627283_wp, 1.12592398_wp, 1.04507244_wp, & - 1.29039929_wp, 1.23173428_wp, 0.73926867_wp, 1.02083793_wp, 0.30000000_wp, & - 0.84958526_wp, 0.98861174_wp, 0.53599756_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 6.76435360_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfnff_alpb_acetone = gbsa_parameter ( & - 20.70000000_wp, & - 58.08000000_wp, & - 0.79000000_wp, & - 2.06226451_wp, & - 1.09021790_wp, & - 3.81991539_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.62617656_wp, -0.30441806_wp, -6.75763444_wp, -15.39698581_wp, -2.71997511_wp, & - -2.64299617_wp, -3.56094884_wp, -3.30810095_wp, -0.61325439_wp, -0.35165510_wp, & - -5.08617244_wp, -3.01575147_wp, -2.39600043_wp, -0.39462201_wp, -2.13619560_wp, & - -2.54585426_wp, -1.84430845_wp, -1.75124800_wp, -4.21538998_wp, -5.90097514_wp, & - -6.41487683_wp, -5.63454499_wp, -5.03042014_wp, -2.52622455_wp, -1.69725145_wp, & - -2.44486540_wp, 17.21294867_wp, -2.25039413_wp, -2.86685060_wp, -4.01860664_wp, & - -2.79464198_wp, -1.93350060_wp, -2.38825630_wp, -2.15975333_wp, -2.48810547_wp, & - -1.48180475_wp, -2.08614545_wp, -8.28755648_wp, -8.40716907_wp, -2.92857654_wp, & - -3.76067254_wp, -4.29238705_wp, 6.30639583_wp, -1.04707170_wp, -0.21616036_wp, & - -3.08461490_wp, -2.50252560_wp, -3.47011366_wp, -3.50870578_wp, -1.75701768_wp, & - -2.05926764_wp, -2.39195652_wp, -2.75406320_wp, -1.10038375_wp, -3.73644987_wp, & - -6.35486723_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -5.09319260_wp, -3.63256878_wp, 1.12350854_wp, 3.30228880_wp, & - 0.73086535_wp, -1.59980284_wp, -1.42498036_wp, -1.52086902_wp, -2.37559254_wp, & - -2.39689781_wp, -1.47381253_wp, -2.20513504_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 0.58579299_wp, 0.30000000_wp, 0.30000000_wp, 1.01697551_wp, & - 0.91010636_wp, 0.36649920_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & - 0.30000000_wp, 1.15578171_wp, 1.02500154_wp, 0.30000000_wp, 0.51459232_wp, & - 0.91984995_wp, 0.74371288_wp, 0.30000000_wp, 0.30000000_wp, 1.71014798_wp, & - 1.02121066_wp, 1.17904255_wp, 1.20229185_wp, 1.34394175_wp, 1.27187249_wp, & - 1.37666940_wp, 1.36114938_wp, 1.58371687_wp, 0.30000000_wp, 0.30000000_wp, & - 0.41579231_wp, 0.69816687_wp, 0.94754789_wp, 1.14428927_wp, 1.71501467_wp, & - 0.49327456_wp, 0.30000000_wp, 0.30000000_wp, 0.95325934_wp, 0.85652129_wp, & - 1.33964964_wp, 1.20616717_wp, 1.38601992_wp, 1.49663118_wp, 1.12651328_wp, & - 1.09446813_wp, 0.30000000_wp, 0.30000000_wp, 0.89931216_wp, 0.67685866_wp, & - 1.00241117_wp, 0.81351804_wp, 1.56028102_wp, 1.29161910_wp, 0.30000000_wp, & - 0.02804521_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.24690121_wp, 1.26710992_wp, 1.14317998_wp, 1.18022671_wp, & - 1.33512010_wp, 1.07187102_wp, 0.84296701_wp, 0.80000000_wp, 0.90426661_wp, & - 0.80000000_wp, 0.83883116_wp, 0.64757609_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 6.27867095_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_acetonitrile.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_acetonitrile.fh deleted file mode 100644 index 1edef63..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_acetonitrile.fh +++ /dev/null @@ -1,198 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_acetonitrile = gbsa_parameter ( & - 37.50000000_wp, & - 41.05000000_wp, & - 0.78600000_wp, & - 1.72395330_wp, & - 1.17433625_wp, & - 3.94174658_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.11566896_wp, 0.02906170_wp, -6.86573594_wp, -14.02198952_wp, -2.38778754_wp, & - -2.50154739_wp, -1.75808831_wp, -0.72846886_wp, -0.39589146_wp, 0.00346599_wp, & - -3.87624765_wp, -2.73169703_wp, -2.06017945_wp, -4.29427245_wp, -2.38074341_wp, & - -2.44456561_wp, -1.71367368_wp, -0.91353838_wp, -3.44563029_wp, -11.51304700_wp, & - -8.48214683_wp, -0.96377586_wp, -4.44018232_wp, -4.10336294_wp, -3.57601023_wp, & - -4.83045554_wp, 10.42172621_wp, -3.08813678_wp, -2.37110350_wp, -3.34394352_wp, & - -2.84557745_wp, -1.80292292_wp, -2.20376681_wp, -1.89287737_wp, -2.29950110_wp, & - -0.92112938_wp, -2.98880143_wp, -5.65659118_wp, -14.21180242_wp, -0.21081831_wp, & - -4.51420853_wp, 0.35010335_wp, -1.24281694_wp, -2.91513217_wp, -1.61930799_wp, & - -2.44403789_wp, -1.88981174_wp, -2.21456809_wp, -3.50987871_wp, -1.48967435_wp, & - -1.76151862_wp, -1.94448920_wp, -2.68164394_wp, -0.83899513_wp, -5.39764710_wp, & - -5.48589393_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -2.66477072_wp, -4.05970484_wp, 2.25370404_wp, 0.86584640_wp, & - -1.47822482_wp, -1.78935109_wp, -0.86701377_wp, -1.26504807_wp, -1.70541885_wp, & - -1.98571622_wp, -0.97795151_wp, -0.87005892_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.56138361_wp, 1.64483441_wp, 0.87499938_wp, 0.99250778_wp, 0.84586206_wp, & - 0.80535580_wp, 0.51125602_wp, 0.30000000_wp, 0.65102139_wp, 0.30000000_wp, & - 0.30000000_wp, 0.76516039_wp, 0.98674712_wp, 1.04262981_wp, 0.85387234_wp, & - 0.72492087_wp, 0.83457070_wp, 0.67999935_wp, 0.63142305_wp, 1.22772112_wp, & - 0.92834987_wp, 0.95381415_wp, 1.15260056_wp, 1.34416846_wp, 1.25486308_wp, & - 1.14796403_wp, 0.96633374_wp, 0.94406472_wp, 0.86576682_wp, 0.30000000_wp, & - 0.49296618_wp, 0.85398421_wp, 1.12851617_wp, 1.00393142_wp, 0.96737093_wp, & - 0.18819238_wp, 0.30000000_wp, 1.02625667_wp, 1.21642482_wp, 1.03845474_wp, & - 1.06596145_wp, 0.46070773_wp, 1.22616879_wp, 1.19509930_wp, 1.08094943_wp, & - 0.85317834_wp, 0.84464316_wp, 0.30000000_wp, 0.86139851_wp, 0.83185471_wp, & - 1.04502433_wp, 0.71948928_wp, 1.51911807_wp, 0.99416747_wp, 1.02150257_wp, & - 0.40540095_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.99735870_wp, 1.07807707_wp, 0.58705117_wp, 0.79347935_wp, & - 1.16273086_wp, 1.06695970_wp, 0.60983883_wp, 0.99554915_wp, 1.22513532_wp, & - 0.79831814_wp, 0.88363265_wp, 0.48580694_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 3.35647988_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_acetonitrile = gbsa_parameter ( & - 37.50000000_wp, & - 41.05000000_wp, & - 0.78600000_wp, & - 1.72136166_wp, & - 1.02173881_wp, & - 3.26220511_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.30829234_wp, 0.07869756_wp, -6.34782905_wp, -15.52350747_wp, -2.39455571_wp, & - -2.52921042_wp, -3.51706691_wp, -2.39172770_wp, -0.60311200_wp, 0.04022038_wp, & - -4.14669337_wp, -3.26116104_wp, -1.95553354_wp, 0.42302196_wp, -2.07953398_wp, & - -2.20329733_wp, -1.52271664_wp, -0.87279161_wp, -3.33652372_wp, -7.13358295_wp, & - -7.53566194_wp, -4.56573371_wp, -5.13232712_wp, -2.99559920_wp, -2.17079646_wp, & - 1.03547747_wp, 15.00866716_wp, -1.96685553_wp, -1.84653361_wp, -3.90820543_wp, & - -2.96022711_wp, -1.45693350_wp, -2.19372337_wp, -1.60615814_wp, -1.86875461_wp, & - -0.90835488_wp, -3.37828045_wp, -8.14805044_wp, -9.32105410_wp, -1.06999861_wp, & - -4.97269666_wp, -4.28496846_wp, 0.65739714_wp, -3.31577377_wp, -1.26229117_wp, & - -2.37622966_wp, -2.16541127_wp, -2.89715920_wp, -3.27231922_wp, -1.28366406_wp, & - -1.77091204_wp, -2.01166126_wp, -2.50433473_wp, -0.76859785_wp, -3.15818239_wp, & - -6.65964080_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -3.42834747_wp, -3.84978423_wp, 0.90801348_wp, 0.58973148_wp, & - -1.08176895_wp, -1.80527023_wp, -0.90475874_wp, -1.06282789_wp, -2.86573574_wp, & - -2.06342409_wp, -0.58497698_wp, -1.14790964_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.57074107_wp, 1.68244035_wp, 0.05496586_wp, 0.80546054_wp, 0.79513406_wp, & - 0.83570107_wp, 0.70688560_wp, 0.30000000_wp, 0.73686633_wp, 0.30000000_wp, & - 0.30000000_wp, 0.80058936_wp, 0.71089231_wp, 0.83507313_wp, 0.75643432_wp, & - 0.93261460_wp, 0.70992920_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & - 1.00871604_wp, 1.05156360_wp, 1.15737083_wp, 1.38505998_wp, 1.11092644_wp, & - 1.45293995_wp, 0.71760627_wp, 0.85265458_wp, 0.53117479_wp, 0.30000000_wp, & - 0.96713214_wp, 0.82433940_wp, 1.02048126_wp, 1.05813104_wp, 0.76000744_wp, & - 1.12053043_wp, 0.30000000_wp, 0.30000000_wp, 1.20076271_wp, 0.42555962_wp, & - 1.18726757_wp, 1.34130360_wp, 1.24256188_wp, 1.32903149_wp, 1.15531771_wp, & - 0.88346638_wp, 0.86584805_wp, 0.30000000_wp, 0.84764033_wp, 0.51389128_wp, & - 0.73022974_wp, 0.55572302_wp, 0.65793507_wp, 1.05764484_wp, 0.30000000_wp, & - 0.95722319_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.22867793_wp, 1.03450363_wp, 1.14226044_wp, 0.94780050_wp, & - 1.30072500_wp, 1.22069757_wp, 1.00206526_wp, 0.97064876_wp, 0.80000000_wp, & - 0.76551161_wp, 0.99298353_wp, 0.41893473_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 6.01652192_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfnff_alpb_acetonitrile = gbsa_parameter ( & - 37.50000000_wp, & - 41.05000000_wp, & - 0.78600000_wp, & - 1.93562878_wp, & - 0.93508721_wp, & - 3.32777566_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.36922347_wp, 0.07132335_wp, -7.37540236_wp, -17.50609469_wp, -2.61423197_wp, & - -2.66469060_wp, -4.21201571_wp, -3.77573590_wp, -0.24037507_wp, 0.01802184_wp, & - -5.58731789_wp, -3.10243391_wp, -2.24793194_wp, 0.03018490_wp, -2.04566859_wp, & - -2.56653160_wp, -1.71703713_wp, -1.41216590_wp, -4.54539810_wp, -7.47240185_wp, & - -6.96149600_wp, -5.79025416_wp, -5.32478300_wp, -1.09844590_wp, -1.15457113_wp, & - -2.16136469_wp, 23.49161799_wp, -1.89362937_wp, -2.78212504_wp, -4.30128381_wp, & - -2.83810104_wp, -1.47551328_wp, -2.25394702_wp, -1.99261803_wp, -2.51465008_wp, & - -1.10325999_wp, -4.00485031_wp, -9.80150172_wp, -9.07286571_wp, -2.36055743_wp, & - -4.36277483_wp, -4.07638906_wp, 7.24821323_wp, -0.18049945_wp, 0.91446087_wp, & - -2.69976570_wp, -2.34933460_wp, -3.53008399_wp, -3.67004529_wp, -1.39825707_wp, & - -1.88374165_wp, -2.16384029_wp, -2.82903005_wp, -0.76834724_wp, -4.12523758_wp, & - -7.33255164_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -5.12521641_wp, -4.06564617_wp, 1.52744024_wp, 4.80787167_wp, & - 1.81621103_wp, -0.69628203_wp, -1.15781978_wp, -0.50900467_wp, -2.26342660_wp, & - -2.43818099_wp, -0.79011790_wp, -2.17404890_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 1.27463768_wp, 0.30000000_wp, 0.30000000_wp, 0.98896306_wp, & - 0.91993538_wp, 0.66167633_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & - 0.30000000_wp, 1.14506176_wp, 1.02782944_wp, 0.30000000_wp, 0.48125077_wp, & - 0.93160321_wp, 0.91692223_wp, 0.30000000_wp, 0.30000000_wp, 1.02409767_wp, & - 1.00478465_wp, 1.17524361_wp, 1.19819719_wp, 1.34775134_wp, 1.31038997_wp, & - 1.38799404_wp, 1.33819568_wp, 1.59086221_wp, 0.30000000_wp, 0.30000000_wp, & - 0.39336464_wp, 0.73498502_wp, 0.93104735_wp, 1.09157007_wp, 1.71684797_wp, & - 0.33928148_wp, 0.30000000_wp, 0.30000000_wp, 0.83839729_wp, 0.30000000_wp, & - 1.34592358_wp, 1.20663735_wp, 1.37280499_wp, 1.50554705_wp, 1.12523612_wp, & - 1.76257504_wp, 0.30000000_wp, 0.30000000_wp, 0.89678420_wp, 0.61150722_wp, & - 0.98840382_wp, 0.84371080_wp, 1.52202290_wp, 1.21069720_wp, 0.30000000_wp, & - 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.20889373_wp, 1.27362540_wp, 1.13685506_wp, 1.19749356_wp, & - 1.35469451_wp, 1.07340389_wp, 0.92444899_wp, 0.24118159_wp, 0.89529107_wp, & - 0.80000000_wp, 1.18959160_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 5.50576688_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_aniline.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_aniline.fh deleted file mode 100644 index 68d65b7..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_aniline.fh +++ /dev/null @@ -1,198 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_aniline = gbsa_parameter ( & - 6.88820000_wp, & - 93.13000000_wp, & - 1.02000000_wp, & - 1.48870754_wp, & - 0.69813807_wp, & - 1.92760071_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.02389038_wp, -0.01134835_wp, -7.21334424_wp, -15.56347997_wp, -2.64168466_wp, & - -2.48528837_wp, 0.15175685_wp, 1.66122204_wp, 0.87093010_wp, -0.04460883_wp, & - -3.69549012_wp, -2.73360111_wp, -2.30429043_wp, 0.52667190_wp, -2.18520693_wp, & - -1.96663191_wp, -1.53249121_wp, -0.88783393_wp, -3.27518585_wp, -6.84000195_wp, & - -6.27688128_wp, -3.13882726_wp, -3.01784301_wp, 1.10287169_wp, -3.76869883_wp, & - -5.12243443_wp, 0.68295556_wp, -2.97606774_wp, -2.41615249_wp, -2.57685196_wp, & - -2.29927226_wp, -2.08806120_wp, -2.45251343_wp, -1.85069907_wp, -2.23148208_wp, & - -0.93720826_wp, -2.97145827_wp, -7.91243730_wp, -7.95108977_wp, 2.66771960_wp, & - -0.62402502_wp, 7.17104287_wp, -1.76628056_wp, -1.77180726_wp, -1.72081282_wp, & - -2.78259071_wp, -1.91958147_wp, 0.67496939_wp, -3.77105279_wp, -1.68849732_wp, & - -2.05097514_wp, -2.07893521_wp, -2.70680609_wp, -0.72535480_wp, -0.15097788_wp, & - -6.27935381_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -0.52503843_wp, -1.71876626_wp, 4.49056253_wp, 3.24414005_wp, & - -1.72659803_wp, -1.73432792_wp, -0.79654992_wp, -1.20911925_wp, -0.87045451_wp, & - -1.66113798_wp, -0.53390068_wp, 0.27467647_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.79849837_wp, 1.87680893_wp, 1.04585884_wp, 0.81917168_wp, 0.87750241_wp, & - 0.69524762_wp, 0.32098194_wp, 0.36513575_wp, 0.68255027_wp, 0.30000000_wp, & - 0.30000000_wp, 0.69841992_wp, 1.00207332_wp, 0.88613511_wp, 0.77886034_wp, & - 0.67646687_wp, 0.77819694_wp, 0.90592552_wp, 0.58496499_wp, 0.30000000_wp, & - 1.07299680_wp, 1.06506047_wp, 1.17828261_wp, 1.12009363_wp, 1.21983280_wp, & - 1.14382983_wp, 0.98723265_wp, 1.02860727_wp, 1.16276075_wp, 0.46346294_wp, & - 0.28710788_wp, 0.99999999_wp, 1.16618166_wp, 0.97989128_wp, 1.02255579_wp, & - 0.44944867_wp, 0.30000000_wp, 0.48326820_wp, 1.05595120_wp, 1.12309126_wp, & - 1.04783859_wp, 0.86809304_wp, 1.23610799_wp, 1.11453034_wp, 1.05375039_wp, & - 1.21589351_wp, 0.97393369_wp, 0.82036827_wp, 0.92980212_wp, 0.78830633_wp, & - 1.04135134_wp, 0.88221235_wp, 1.10404612_wp, 0.92628991_wp, 1.00005935_wp, & - 0.70079383_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.03006581_wp, 1.03072582_wp, 0.87936821_wp, 0.83091299_wp, & - 1.10342061_wp, 1.04000803_wp, 0.87732072_wp, 1.11535089_wp, 1.06603344_wp, & - 0.73626437_wp, 0.89514820_wp, 0.75097819_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 2.40082075_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.94690769_wp, -1.13776054_wp, -0.66297853_wp, -0.35812798_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 3.92086841_wp, & - 4.11473397_wp, 1.17004430_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.45236657_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 2.01252622_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_aniline = gbsa_parameter ( & - 6.88820000_wp, & - 93.13000000_wp, & - 1.02000000_wp, & - 1.48549561_wp, & - 1.07420745_wp, & - 1.86522103_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.11127792_wp, -0.00755122_wp, -4.78401252_wp, -14.18157696_wp, -2.14093643_wp, & - -2.26934003_wp, -2.37133105_wp, -0.25020795_wp, 0.29186478_wp, -0.06627081_wp, & - -3.37712198_wp, -2.29418433_wp, -1.55411577_wp, 0.52667190_wp, -1.89402854_wp, & - -1.48875065_wp, -1.28068651_wp, -0.86024457_wp, -2.83699421_wp, -6.84000195_wp, & - -6.27688128_wp, -3.13882726_wp, -5.38467709_wp, -2.18311181_wp, -2.80545653_wp, & - -0.19204474_wp, 1.00000000_wp, -1.02971367_wp, -1.76075659_wp, -2.99671708_wp, & - -2.76891595_wp, -1.46369860_wp, -1.98160058_wp, -1.16424874_wp, -1.50974562_wp, & - -0.92107172_wp, -3.17418901_wp, -7.91243730_wp, -7.95108977_wp, 0.29924239_wp, & - -5.65543732_wp, -2.41710525_wp, -2.86025348_wp, -3.44412426_wp, -1.90499988_wp, & - -1.96078529_wp, -1.95466975_wp, -2.04487534_wp, -3.06482026_wp, -1.40793726_wp, & - -1.68527092_wp, -1.84822443_wp, -2.05159327_wp, -0.87797886_wp, -3.15507821_wp, & - -6.36518430_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -2.10301188_wp, -4.14190735_wp, 3.56821358_wp, -3.95574473_wp, & - -1.76679550_wp, -1.89776298_wp, -0.74504857_wp, -0.84934565_wp, -2.65870028_wp, & - -1.60578659_wp, -0.71401912_wp, -0.44774034_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.63606235_wp, 1.90461008_wp, 0.30000000_wp, 0.66432605_wp, 0.86557022_wp, & - 0.33655338_wp, 0.81296684_wp, 0.04519102_wp, 0.80446803_wp, 0.30000000_wp, & - 0.09880557_wp, 1.03423058_wp, 1.03328171_wp, 0.88613511_wp, 0.36689316_wp, & - 0.83271482_wp, 1.12754750_wp, 0.70866652_wp, 0.30000000_wp, 0.30000000_wp, & - 1.07299680_wp, 1.06506047_wp, 1.18796933_wp, 1.10493342_wp, 1.23555482_wp, & - 1.34459642_wp, 0.30000000_wp, 0.86958534_wp, 0.95178949_wp, 0.69345353_wp, & - 1.14302096_wp, 0.74926530_wp, 1.12796278_wp, 0.87516562_wp, 0.66418114_wp, & - 1.19372266_wp, 0.30000000_wp, 0.48326820_wp, 1.05595120_wp, 0.65625684_wp, & - 1.22915663_wp, 0.81502057_wp, 1.17973220_wp, 1.49439343_wp, 1.26260832_wp, & - 1.13168322_wp, 0.98389441_wp, 1.09193368_wp, 0.82405083_wp, 0.30000000_wp, & - 1.12708752_wp, 0.66720759_wp, 0.74844322_wp, 1.00653653_wp, 0.26744866_wp, & - 0.91697745_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.26533804_wp, 1.09633120_wp, 0.78905670_wp, 1.29186761_wp, & - 1.22830941_wp, 1.13900129_wp, 1.17881856_wp, 1.02488217_wp, 0.30000000_wp, & - 0.57825236_wp, 0.99096833_wp, 0.54120328_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 5.07468979_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.16700779_wp, 0.19747334_wp, 0.73961102_wp, 0.92008779_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 1.16300541_wp, & - 2.66688398_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.45236657_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 2.01252622_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfnff_alpb_aniline = gbsa_parameter ( & - 6.88820000_wp, & - 93.13000000_wp, & - 1.02000000_wp, & - 1.56393411_wp, & - 0.72408966_wp, & - 1.19049594_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.08253385_wp, 0.02195280_wp, -6.54771654_wp, -18.15518294_wp, -2.50255435_wp, & - -2.30154751_wp, -1.74747833_wp, -0.57609235_wp, 0.66040722_wp, -0.03527126_wp, & - -5.32132405_wp, -2.82858464_wp, -2.19846825_wp, 0.34269392_wp, -1.65858541_wp, & - -2.25041898_wp, -1.36388048_wp, -1.26668560_wp, -4.55848018_wp, -8.13169608_wp, & - -4.43256051_wp, -7.07216477_wp, -7.18126578_wp, -2.32584811_wp, 0.08361281_wp, & - -3.69161654_wp, 7.58231160_wp, -2.48032064_wp, -2.36269992_wp, -3.82395853_wp, & - -2.90113040_wp, -1.75873594_wp, -2.18661934_wp, -1.63500051_wp, -2.08409604_wp, & - -0.99061993_wp, -4.06051905_wp, -10.63662865_wp, -4.45950697_wp, -2.66981934_wp, & - -5.86188937_wp, 2.64260042_wp, -1.71299619_wp, -0.30727594_wp, 1.73221282_wp, & - -3.02948718_wp, -1.96112926_wp, -3.49893738_wp, -3.61548404_wp, -1.44457196_wp, & - -2.02067691_wp, -1.91879583_wp, -2.37883359_wp, -0.73795405_wp, -4.35999052_wp, & - -7.71384016_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -3.18156621_wp, -4.88147680_wp, 10.12032087_wp, 0.94904139_wp, & - 0.95569684_wp, -0.77021037_wp, -1.08130491_wp, -0.91193518_wp, -2.42490039_wp, & - -2.40465385_wp, -1.11434540_wp, -2.16622683_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.64920157_wp, 1.85729618_wp, 0.30000000_wp, 0.30000000_wp, 0.97459399_wp, & - 0.69332473_wp, 0.46485237_wp, 0.30000000_wp, 0.42949775_wp, 1.63226679_wp, & - 0.30000000_wp, 1.07575966_wp, 1.05808056_wp, 0.30000000_wp, 0.43100729_wp, & - 1.00155635_wp, 1.38063858_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & - 0.74600161_wp, 1.09197799_wp, 1.29537497_wp, 1.60352646_wp, 1.69299456_wp, & - 1.73600991_wp, 1.75813098_wp, 1.33228786_wp, 0.30000000_wp, 0.30000000_wp, & - 0.66391167_wp, 0.73073540_wp, 0.96099312_wp, 0.94481318_wp, 1.73134924_wp, & - 0.68437509_wp, 0.30000000_wp, 0.30000000_wp, 0.25065906_wp, 0.85696352_wp, & - 1.41254333_wp, 1.71946423_wp, 1.51688751_wp, 1.84980801_wp, 1.13281063_wp, & - 1.22761215_wp, 1.36913561_wp, 0.30000000_wp, 0.79593079_wp, 0.30000000_wp, & - 1.03946529_wp, 0.82400336_wp, 1.04066875_wp, 1.10275938_wp, 0.30000000_wp, & - 0.30000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.47821269_wp, 1.36925165_wp, 1.63549493_wp, 1.26249308_wp, & - 1.56018003_wp, 1.28577440_wp, 1.12655242_wp, 0.92571840_wp, 0.80000000_wp, & - 0.80000000_wp, 1.18890978_wp, 0.80000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 3.83204162_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - -2.86809507_wp, 3.25499461_wp, 2.25498661_wp, -0.52998821_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 1.98162597_wp, & - 0.57912510_wp, 0.03273934_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.45236657_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 2.01252622_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_benzaldehyde.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_benzaldehyde.fh deleted file mode 100644 index 77e98a4..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_benzaldehyde.fh +++ /dev/null @@ -1,198 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_benzaldehyde = gbsa_parameter ( & - 18.22000000_wp, & - 106.12400000_wp, & - 1.04000000_wp, & - 1.83468557_wp, & - 1.04565456_wp, & - 4.17164891_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.43335577_wp, -0.24725276_wp, -6.58478081_wp, -14.12997028_wp, -2.69257301_wp, & - -2.69923848_wp, -2.02655813_wp, -1.10256682_wp, -0.73809716_wp, -0.25904373_wp, & - -3.64507152_wp, -2.85293000_wp, -2.22177040_wp, 0.25660828_wp, -2.56281658_wp, & - -2.67657716_wp, -1.96605645_wp, -1.30132345_wp, -3.39570768_wp, -7.23574094_wp, & - -3.65302081_wp, -2.92425016_wp, -4.03017195_wp, -3.51295627_wp, -3.38073627_wp, & - -4.88088164_wp, 3.76349310_wp, -3.27651183_wp, -2.59943651_wp, -3.42585384_wp, & - -3.45892351_wp, -1.88517199_wp, -2.41705768_wp, -2.12331787_wp, -2.52731486_wp, & - -1.31435611_wp, -2.96623420_wp, 23.92366385_wp, -10.42734295_wp, -0.99467005_wp, & - -4.41664063_wp, -1.29060550_wp, -0.61773799_wp, -2.69997891_wp, -1.66952629_wp, & - -2.69361539_wp, -2.15553851_wp, -2.65975467_wp, -3.49263419_wp, -1.75026644_wp, & - -2.04611357_wp, -2.42834435_wp, -2.88024739_wp, -0.99964639_wp, -2.98000016_wp, & - -5.56578803_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -3.12712124_wp, -4.33374537_wp, 0.05800907_wp, 0.89759374_wp, & - -1.38018479_wp, -1.93567432_wp, -1.17342467_wp, -1.51333424_wp, -1.72646232_wp, & - -2.13438109_wp, -0.13219329_wp, -1.28252718_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 1.47081458_wp, 0.89736937_wp, 0.91813751_wp, 0.86055766_wp, & - 0.84540417_wp, 0.30000000_wp, 0.30000000_wp, 0.58064673_wp, 0.30000000_wp, & - 0.14546844_wp, 0.01093602_wp, 0.97941975_wp, 0.87840431_wp, 0.88106874_wp, & - 0.79952393_wp, 0.91393123_wp, 0.53819854_wp, 0.60525082_wp, 0.30000000_wp, & - 1.01819363_wp, 1.08326840_wp, 1.13998378_wp, 1.29164816_wp, 1.21423329_wp, & - 1.38462157_wp, 1.11843602_wp, 0.94770616_wp, 0.79070517_wp, 0.03393643_wp, & - 1.04118715_wp, 0.99729039_wp, 1.12052393_wp, 1.02208829_wp, 0.94224433_wp, & - 0.15388677_wp, 0.30000000_wp, 1.54693311_wp, 1.08094157_wp, 1.11106767_wp, & - 1.07741028_wp, 1.04678265_wp, 1.24567144_wp, 1.30482843_wp, 1.09153098_wp, & - 0.89894382_wp, 0.74406637_wp, 0.82693234_wp, 0.91991919_wp, 0.83774327_wp, & - 1.04826260_wp, 1.07063549_wp, 1.50632433_wp, 0.97713870_wp, 1.09446560_wp, & - 0.97735980_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 0.99805364_wp, 1.06001429_wp, 0.99118230_wp, 0.74884366_wp, & - 1.18686547_wp, 1.09407456_wp, 0.62084907_wp, 0.92956993_wp, 1.21429535_wp, & - 0.85900598_wp, 1.00067766_wp, 0.55618046_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 2.97073711_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_benzaldehyde = gbsa_parameter ( & - 18.22000000_wp, & - 106.12400000_wp, & - 1.04000000_wp, & - 1.81873738_wp, & - 0.27702266_wp, & - 1.41868733_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.46702255_wp, -0.06148252_wp, -7.66687950_wp, -21.04489640_wp, -3.19790444_wp, & - -2.87023244_wp, -4.68567000_wp, -3.54578103_wp, -0.36961486_wp, -0.09580315_wp, & - -5.15518940_wp, -3.73204762_wp, -1.88800489_wp, 0.25660828_wp, -2.54580556_wp, & - -2.78674456_wp, -1.79878573_wp, -1.10277999_wp, -3.40792693_wp, -7.23574094_wp, & - -3.65302081_wp, -2.92425016_wp, -5.00985749_wp, 1.31782112_wp, 4.57672665_wp, & - 3.74920531_wp, 14.83823511_wp, -0.91784711_wp, -2.00332067_wp, -4.88556958_wp, & - -3.45892351_wp, -1.55737795_wp, -2.74248296_wp, -2.00878407_wp, -2.04723148_wp, & - -1.14305823_wp, -3.20791240_wp, -9.22235201_wp, -10.42734295_wp, -3.07438550_wp, & - -5.74242280_wp, -2.71645716_wp, 5.08899389_wp, -1.02644353_wp, 1.19774424_wp, & - -2.32241807_wp, -2.58800777_wp, -3.22784738_wp, -3.67099805_wp, -1.38846468_wp, & - -2.44562704_wp, -2.47775416_wp, -2.52758619_wp, -0.71329061_wp, -1.17609485_wp, & - -7.05060535_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -4.37875898_wp, -5.32093886_wp, 3.97697453_wp, 5.04415442_wp, & - -0.60943167_wp, 0.57381406_wp, -1.26494355_wp, -1.05946557_wp, -2.59415591_wp, & - -2.60250239_wp, -0.89855659_wp, -1.97691485_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 1.61346257_wp, 0.30000000_wp, 0.72329908_wp, 0.90415406_wp, & - 0.88650074_wp, 0.30000000_wp, 0.30000000_wp, 0.62508407_wp, 0.30000000_wp, & - 1.39661904_wp, 0.40000272_wp, 1.01280579_wp, 0.87840431_wp, 0.72565292_wp, & - 0.99589149_wp, 0.69936160_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & - 1.01819363_wp, 1.08326840_wp, 1.12282316_wp, 1.31387356_wp, 1.03269268_wp, & - 1.39788491_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.51166801_wp, & - 1.04118715_wp, 0.66053269_wp, 0.68451764_wp, 1.18173725_wp, 0.86780744_wp, & - 0.91189787_wp, 0.30000000_wp, 0.30000000_wp, 1.08094157_wp, 0.65297835_wp, & - 1.14126726_wp, 1.12987591_wp, 1.29974033_wp, 1.30361238_wp, 1.35870404_wp, & - 0.30000000_wp, 0.83581563_wp, 0.72159784_wp, 0.86859167_wp, 0.30000000_wp, & - 0.79322763_wp, 0.95456497_wp, 1.01152475_wp, 1.01695596_wp, 1.00001606_wp, & - 0.94824319_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.20600000_wp, 1.03370566_wp, 0.09474026_wp, 1.03678522_wp, & - 1.28943937_wp, 1.19776428_wp, 0.96819305_wp, 0.79640895_wp, 1.03355029_wp, & - 0.87396085_wp, 0.98726110_wp, 0.87780299_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 3.07480768_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfnff_alpb_benzaldehyde = gbsa_parameter ( & - 18.22000000_wp, & - 106.12400000_wp, & - 1.04000000_wp, & - 1.94631359_wp, & - -0.03439328_wp, & - 0.19582361_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.11404906_wp, 0.00480745_wp, -8.40672939_wp, -25.01547735_wp, -3.57961382_wp, & - -2.80515741_wp, -6.96436423_wp, -5.55950963_wp, 0.72998942_wp, -0.09792988_wp, & - -5.06245811_wp, -3.27771262_wp, -2.64987323_wp, 0.44726968_wp, -2.38203141_wp, & - -3.13670508_wp, -1.44179659_wp, -1.83151566_wp, -4.46059900_wp, -6.47881424_wp, & - 1.48163469_wp, -4.21607443_wp, -3.84042152_wp, 10.12195462_wp, 29.24905545_wp, & - 11.26089126_wp, 17.71143636_wp, -0.91132238_wp, -2.53101496_wp, -6.37024140_wp, & - -3.62313624_wp, -1.33705482_wp, -2.84061582_wp, -2.23417272_wp, -2.99597643_wp, & - -1.46564833_wp, -3.64170577_wp, -10.59012436_wp, -7.65149187_wp, -3.01914789_wp, & - -4.34189437_wp, 3.40643076_wp, 12.88622990_wp, 5.78270828_wp, 5.28831398_wp, & - -3.65845488_wp, -2.50923082_wp, -2.27953761_wp, -3.90265529_wp, -1.41977735_wp, & - -2.56674544_wp, -2.31877777_wp, -3.50349666_wp, -0.96332674_wp, -3.79306079_wp, & - -8.17723272_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -5.82001285_wp, -4.72866953_wp, 5.37056134_wp, 5.71667525_wp, & - 7.13687677_wp, 7.30800311_wp, -1.96801563_wp, -0.61394475_wp, -2.61010716_wp, & - -2.52610981_wp, -0.76122802_wp, -2.76302571_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 1.40400303_wp, 0.30000000_wp, 0.30000000_wp, 1.00362172_wp, & - 0.95978195_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & - 0.30000000_wp, 1.13550766_wp, 1.02859982_wp, 0.30000000_wp, 0.48006548_wp, & - 0.99229132_wp, 1.33855505_wp, 0.30000000_wp, 0.30000000_wp, 0.99369727_wp, & - 0.30000000_wp, 1.19464842_wp, 1.09667439_wp, 1.27937926_wp, 1.35132712_wp, & - 1.32906415_wp, 1.30247224_wp, 1.52483266_wp, 0.30000000_wp, 0.30000000_wp, & - 0.88845563_wp, 1.07199140_wp, 0.91328623_wp, 1.07485342_wp, 1.71216312_wp, & - 0.66296203_wp, 0.30000000_wp, 1.89264928_wp, 0.30000000_wp, 0.30000000_wp, & - 1.29204311_wp, 0.92963378_wp, 1.34349589_wp, 1.42121958_wp, 1.12723205_wp, & - 1.66090247_wp, 0.30000000_wp, 0.30000000_wp, 0.90413556_wp, 0.30000000_wp, & - 0.94150664_wp, 1.06492952_wp, 1.41987018_wp, 1.21861204_wp, 0.30000000_wp, & - 0.05090408_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.04834683_wp, 1.21279584_wp, 0.92414914_wp, 1.14156511_wp, & - 1.33415637_wp, 1.03984405_wp, 1.13051300_wp, 0.80000000_wp, 0.80000000_wp, & - 1.15851444_wp, 1.18851152_wp, 0.80000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 2.16897928_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_benzene.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_benzene.fh deleted file mode 100644 index c6ca96e..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_benzene.fh +++ /dev/null @@ -1,198 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_benzene = gbsa_parameter ( & - 7.00000000_wp, & - 78.11000000_wp, & - 0.86700000_wp, & - 1.75932533_wp, & - 0.48719786_wp, & - 3.17278716_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.76995616_wp, -0.23552497_wp, -6.34649360_wp, -14.01758067_wp, -3.42313190_wp, & - -3.08693008_wp, -2.55298703_wp, -1.30307365_wp, -0.79223763_wp, -0.24481032_wp, & - -3.76410055_wp, -2.92228093_wp, -2.54163096_wp, -0.45505795_wp, -3.32720925_wp, & - -3.29635767_wp, -2.35166497_wp, -1.39524880_wp, -3.49079542_wp, -0.77645000_wp, & - -5.85238752_wp, -2.42931989_wp, -2.51177068_wp, -1.39814547_wp, -2.79291829_wp, & - -4.22163083_wp, 4.44220441_wp, -4.77929822_wp, -2.82876941_wp, -3.76145206_wp, & - -2.65124749_wp, -1.89546256_wp, -2.95898881_wp, -2.40471381_wp, -3.11312726_wp, & - -1.44113906_wp, -2.94090001_wp, -9.53201953_wp, -8.05597510_wp, -1.02900448_wp, & - -3.09948671_wp, -0.84445933_wp, 1.59529242_wp, -0.53084696_wp, -0.36201835_wp, & - -3.44897062_wp, -2.51105077_wp, -2.90838639_wp, -3.81628682_wp, -1.83271512_wp, & - -2.52558386_wp, -2.59773102_wp, -3.54167107_wp, -0.81367172_wp, -0.60482284_wp, & - -4.43361187_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -3.03023934_wp, -3.97333343_wp, -2.91757088_wp, 3.40773463_wp, & - -0.88698941_wp, -1.32421599_wp, -1.50762203_wp, -1.70339857_wp, -1.17444542_wp, & - -2.31907534_wp, -1.23532925_wp, -1.56207806_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.59119547_wp, 1.71260606_wp, 0.71668858_wp, 1.10628119_wp, 0.84175595_wp, & - 0.87518184_wp, 0.42124846_wp, 0.81752077_wp, 0.59839368_wp, 1.54196558_wp, & - 0.01227715_wp, 1.24811346_wp, 0.95368225_wp, 0.91665550_wp, 0.85420274_wp, & - 0.83872066_wp, 0.91039190_wp, 1.14325637_wp, 0.62938761_wp, 0.97517575_wp, & - 0.99178698_wp, 0.98978835_wp, 1.08042114_wp, 1.15234649_wp, 1.14397078_wp, & - 1.22390573_wp, 1.09257445_wp, 1.31155220_wp, 0.72044656_wp, 0.53315531_wp, & - 1.01601655_wp, 0.75199146_wp, 1.11482926_wp, 1.00297809_wp, 1.59981130_wp, & - 1.02050614_wp, 0.30000000_wp, 1.28906739_wp, 1.29996342_wp, 1.12385726_wp, & - 1.10652896_wp, 0.90987983_wp, 1.16644964_wp, 1.18030122_wp, 1.08227089_wp, & - 1.09123989_wp, 0.69216702_wp, 0.86175308_wp, 0.91502435_wp, 0.79746267_wp, & - 1.04142717_wp, 0.74215136_wp, 1.41678975_wp, 1.18739055_wp, 0.99171898_wp, & - 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.75629895_wp, 1.02458957_wp, 0.87392371_wp, 0.75950570_wp, & - 1.14407959_wp, 1.08221559_wp, 0.77197633_wp, 1.00755446_wp, 1.23901400_wp, & - 0.85644745_wp, 0.90660346_wp, 0.77651483_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_benzene = gbsa_parameter ( & - 7.00000000_wp, & - 78.11000000_wp, & - 0.86700000_wp, & - 1.69138605_wp, & - 0.51651114_wp, & - 2.93326080_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.82491712_wp, -0.22190385_wp, -5.64774682_wp, -15.56185215_wp, -3.31382345_wp, & - -3.02635919_wp, -3.80560008_wp, -2.95045534_wp, -0.88599329_wp, -0.23739093_wp, & - -4.07769540_wp, -3.29476667_wp, -2.47947364_wp, -0.03922808_wp, -3.07265214_wp, & - -2.97425165_wp, -2.13703079_wp, -1.29380105_wp, -3.16966887_wp, -5.29716763_wp, & - -5.01022748_wp, -3.01979201_wp, -4.04930089_wp, -0.64154702_wp, -1.06418916_wp, & - -0.57559699_wp, 7.32318069_wp, -2.47299450_wp, -2.35486094_wp, -4.03524732_wp, & - -3.38965614_wp, -2.18350982_wp, -2.85131617_wp, -2.23764222_wp, -2.29085994_wp, & - -1.36448221_wp, -3.19544832_wp, -6.32582126_wp, -8.29616111_wp, -2.23752420_wp, & - -4.59687421_wp, -2.78786191_wp, 1.88755867_wp, -2.26504777_wp, -1.08358365_wp, & - -3.00792883_wp, -2.86224027_wp, -3.28733192_wp, -3.45415205_wp, -1.73360669_wp, & - -2.45173756_wp, -2.60607353_wp, -2.87046623_wp, -0.82010829_wp, -2.70187431_wp, & - -5.18419436_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -3.92108430_wp, -4.05877218_wp, 2.82019057_wp, 1.44160582_wp, & - -0.53266645_wp, -2.05711862_wp, -1.54216144_wp, -1.59857149_wp, -2.35979380_wp, & - -2.31965110_wp, -1.10448115_wp, -1.67224873_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 1.83908723_wp, 0.08101223_wp, 0.85405447_wp, 0.79885844_wp, & - 0.89956631_wp, 0.69373209_wp, 0.97484683_wp, 0.67756560_wp, 1.60107651_wp, & - 0.30000000_wp, 1.02908641_wp, 0.76635684_wp, 0.91624669_wp, 0.83857854_wp, & - 0.92415015_wp, 0.83876766_wp, 0.81381344_wp, 0.30000000_wp, 0.30000000_wp, & - 0.97871615_wp, 1.04968870_wp, 1.11852537_wp, 1.17326074_wp, 1.08808540_wp, & - 1.24646400_wp, 0.94870717_wp, 0.82222625_wp, 0.30000000_wp, 1.13515462_wp, & - 1.11046532_wp, 0.78852512_wp, 1.03237961_wp, 1.21390807_wp, 0.30000000_wp, & - 1.05153339_wp, 0.30000000_wp, 0.30000000_wp, 0.95554419_wp, 0.77380944_wp, & - 1.15543062_wp, 1.12734500_wp, 1.35413983_wp, 1.25561286_wp, 1.26194500_wp, & - 1.16174826_wp, 1.01518058_wp, 0.84597912_wp, 0.88104467_wp, 0.30000000_wp, & - 1.06112470_wp, 0.76212761_wp, 0.59834033_wp, 0.96053668_wp, 0.00158803_wp, & - 1.01900329_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.11068729_wp, 1.01340753_wp, 0.05417569_wp, 1.03834101_wp, & - 1.21151920_wp, 1.14185967_wp, 1.07046574_wp, 0.97928478_wp, 1.26108955_wp, & - 0.85241365_wp, 0.98379651_wp, 0.69795610_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfnff_alpb_benzene = gbsa_parameter ( & - 7.00000000_wp, & - 78.11000000_wp, & - 0.86700000_wp, & - 1.80339615_wp, & - 0.47105406_wp, & - 2.36524447_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.70129041_wp, -0.20719270_wp, -6.21609488_wp, -16.60094038_wp, -3.32705140_wp, & - -3.06477314_wp, -4.19451278_wp, -3.58469979_wp, -0.48763906_wp, -0.22505373_wp, & - -4.84571742_wp, -3.16551532_wp, -2.56809300_wp, 0.09428410_wp, -2.75022512_wp, & - -3.02955271_wp, -1.93480306_wp, -1.51543842_wp, -4.08373775_wp, -4.82203994_wp, & - -1.95009047_wp, -4.52937975_wp, -3.71745529_wp, 0.39311866_wp, 2.12770167_wp, & - 0.88363592_wp, 18.05853854_wp, -1.70413778_wp, -3.02963447_wp, -4.34457513_wp, & - -3.20550182_wp, -2.18398178_wp, -2.79226574_wp, -2.23548740_wp, -2.85623956_wp, & - -1.39590442_wp, -2.21343671_wp, -7.23297974_wp, -6.59243592_wp, -2.18505742_wp, & - -3.64856554_wp, -2.03701284_wp, 7.37622224_wp, 1.52979448_wp, 3.23858024_wp, & - -2.97977865_wp, -2.82929677_wp, -3.59503368_wp, -3.56558188_wp, -1.83711349_wp, & - -2.46072245_wp, -2.52393714_wp, -3.25360506_wp, -0.79903595_wp, -3.37718491_wp, & - -5.59888694_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -4.62057730_wp, -3.66271347_wp, 0.63898279_wp, 4.24710235_wp, & - 2.39630358_wp, 0.91156898_wp, -1.44985699_wp, -1.46135496_wp, -1.77824294_wp, & - -2.41995090_wp, -1.43845323_wp, -2.40915658_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 1.69633157_wp, 0.30000000_wp, 0.62620323_wp, 0.98628166_wp, & - 0.97775926_wp, 0.67750090_wp, 0.96459968_wp, 0.30000000_wp, 0.30000000_wp, & - 0.30000000_wp, 1.16539734_wp, 0.98703514_wp, 0.24547086_wp, 0.64509522_wp, & - 0.92488739_wp, 1.34236199_wp, 0.30000000_wp, 0.30000000_wp, 1.85199857_wp, & - 0.30000000_wp, 1.14952549_wp, 1.10706879_wp, 1.11072477_wp, 1.09232636_wp, & - 1.11847659_wp, 1.14175792_wp, 1.45939642_wp, 0.30000000_wp, 0.30000000_wp, & - 0.75039207_wp, 0.74361872_wp, 0.94403055_wp, 1.07622404_wp, 1.71216056_wp, & - 0.75447790_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.33100748_wp, & - 1.25183833_wp, 1.02016332_wp, 1.32733721_wp, 1.28231041_wp, 1.02920181_wp, & - 1.60704387_wp, 0.89246539_wp, 0.13936288_wp, 0.89276540_wp, 0.74761663_wp, & - 1.00443556_wp, 0.89231278_wp, 1.37729531_wp, 1.20562493_wp, 0.30000000_wp, & - 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.06507111_wp, 1.14663001_wp, 0.96971308_wp, 1.08416276_wp, & - 1.18787959_wp, 0.92231817_wp, 1.74002323_wp, 0.80000000_wp, 0.70216433_wp, & - 0.80000000_wp, 0.85303193_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_ch2cl2.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_ch2cl2.fh deleted file mode 100644 index 40c94a3..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_ch2cl2.fh +++ /dev/null @@ -1,198 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_ch2cl2 = gbsa_parameter ( & - 8.93000000_wp, & - 84.93000000_wp, & - 1.33000000_wp, & - 1.65676931_wp, & - 0.56570701_wp, & - 2.09596347_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.36340258_wp, -0.21780912_wp, -6.74460855_wp, -15.57734030_wp, -3.14002089_wp, & - -2.80350070_wp, -1.18980557_wp, 0.97568410_wp, 0.76792281_wp, -0.24815039_wp, & - -3.94862257_wp, -3.01515733_wp, -2.60991877_wp, -0.19506144_wp, -3.39508310_wp, & - -3.19545104_wp, -1.96131782_wp, -1.29181270_wp, -3.75635585_wp, -6.83643181_wp, & - -6.16964256_wp, 0.87316316_wp, -4.42695074_wp, -0.25003885_wp, -4.67774334_wp, & - -4.94382667_wp, 6.55056171_wp, -3.40398109_wp, -3.08469336_wp, -3.21698063_wp, & - -3.59714753_wp, -2.61482805_wp, -2.82528748_wp, -2.25126797_wp, -2.61342919_wp, & - -1.35832680_wp, -3.30402455_wp, -7.22176048_wp, -7.75563077_wp, -0.11630001_wp, & - -4.18808809_wp, 1.66240712_wp, -3.30966694_wp, -2.12744048_wp, -2.96871556_wp, & - -2.93107804_wp, -2.53130453_wp, -2.65048462_wp, -4.12346071_wp, -2.03730006_wp, & - -2.55708048_wp, -2.51808301_wp, -3.41985047_wp, -0.87320615_wp, -3.67551098_wp, & - -4.39328526_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -2.34540066_wp, -4.25399346_wp, 0.72357788_wp, 1.02575078_wp, & - -1.64799548_wp, -2.31319563_wp, -1.21322955_wp, -1.67690941_wp, -1.06031285_wp, & - -2.22467947_wp, -1.40520797_wp, -1.15481700_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.50129183_wp, 1.75851921_wp, 0.80471835_wp, 0.76815180_wp, 0.83858366_wp, & - 0.73020232_wp, 0.40184516_wp, 0.52359716_wp, 0.44600708_wp, 1.43197261_wp, & - 0.09827074_wp, 0.30000000_wp, 0.98370400_wp, 0.87000994_wp, 0.91752622_wp, & - 0.79862757_wp, 0.79998519_wp, 1.04951869_wp, 0.49434089_wp, 0.30000000_wp, & - 0.99276006_wp, 1.04477023_wp, 1.17040445_wp, 1.09502876_wp, 1.14649230_wp, & - 1.11197845_wp, 0.93143563_wp, 0.97083030_wp, 0.95361597_wp, 0.00715309_wp, & - 0.87854287_wp, 0.84206295_wp, 0.85961895_wp, 0.92757276_wp, 1.00159019_wp, & - 0.09101191_wp, 0.30000000_wp, 0.30731806_wp, 0.30000000_wp, 1.16841875_wp, & - 1.07721599_wp, 0.79819610_wp, 1.20720571_wp, 1.06407819_wp, 1.04875327_wp, & - 0.86883493_wp, 0.86942411_wp, 0.80562523_wp, 0.85887464_wp, 0.76511877_wp, & - 1.05196367_wp, 0.88277865_wp, 1.41759126_wp, 0.73872966_wp, 1.10527449_wp, & - 0.20913324_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.19540110_wp, 1.08132227_wp, 0.79875799_wp, 0.84750904_wp, & - 1.08620742_wp, 1.03336337_wp, 0.51829714_wp, 1.05979035_wp, 0.96521688_wp, & - 0.68211979_wp, 0.89422165_wp, 0.56184758_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_ch2cl2 = gbsa_parameter ( & - 8.93000000_wp, & - 84.93000000_wp, & - 1.33000000_wp, & - 1.56911675_wp, & - 0.45821664_wp, & - 2.60334690_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.87729929_wp, -0.25023386_wp, -6.20317370_wp, -17.83076437_wp, -3.49513745_wp, & - -2.69888049_wp, -4.62381563_wp, -2.59784469_wp, -0.44703707_wp, -0.26155304_wp, & - -4.65721100_wp, -3.31383144_wp, -2.57206719_wp, -0.04078322_wp, -3.17353079_wp, & - -3.04933155_wp, -2.08989058_wp, -1.35119955_wp, -3.57321863_wp, -7.44660287_wp, & - -5.39298648_wp, -3.39519575_wp, -4.72991591_wp, -0.63470925_wp, -1.92305209_wp, & - -0.70471468_wp, 10.17280212_wp, -2.15635298_wp, -2.47307994_wp, -4.04988034_wp, & - -3.83986237_wp, -2.21072317_wp, -2.80776694_wp, -2.40219736_wp, -2.22755851_wp, & - -1.42068154_wp, -3.70147701_wp, -8.42548707_wp, -9.17205775_wp, -0.99611531_wp, & - -6.12266771_wp, -3.03434318_wp, -2.58724432_wp, -2.94152428_wp, -2.08406140_wp, & - -3.30886859_wp, -2.97219928_wp, -3.06469315_wp, -3.96435075_wp, -1.75982006_wp, & - -2.73007709_wp, -2.77639176_wp, -3.12670692_wp, -0.83353793_wp, -3.47549649_wp, & - -5.88276127_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -3.03729539_wp, -4.97135726_wp, 4.16790013_wp, 0.30630646_wp, & - -1.33068824_wp, -2.62686662_wp, -1.54642144_wp, -1.57554917_wp, -2.44018189_wp, & - -2.40510708_wp, -1.14149533_wp, -1.54226592_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.28926333_wp, 1.99261093_wp, 0.30000000_wp, 0.79793587_wp, 0.81135795_wp, & - 0.83616685_wp, 0.79057315_wp, 0.86271642_wp, 0.70573060_wp, 1.38322206_wp, & - 0.30000000_wp, 0.30000000_wp, 0.70041023_wp, 0.90673216_wp, 0.76272228_wp, & - 0.91021623_wp, 0.81532007_wp, 0.53937688_wp, 0.30000000_wp, 0.30000000_wp, & - 1.01472709_wp, 1.04010262_wp, 1.10949252_wp, 1.33303258_wp, 1.12658111_wp, & - 1.42195776_wp, 0.80273663_wp, 0.81746015_wp, 0.65703514_wp, 1.18208681_wp, & - 1.01508856_wp, 0.80119384_wp, 1.05604075_wp, 1.20897255_wp, 0.39287452_wp, & - 0.96296618_wp, 0.30000000_wp, 0.30000000_wp, 1.00370492_wp, 0.09377212_wp, & - 1.16652332_wp, 1.29719519_wp, 1.27712571_wp, 1.28018285_wp, 1.28811425_wp, & - 1.10052024_wp, 0.95578477_wp, 1.09164864_wp, 0.84497183_wp, 0.30000000_wp, & - 0.83981245_wp, 0.88552660_wp, 0.39084153_wp, 0.81863824_wp, 0.30000000_wp, & - 1.04090665_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.20679413_wp, 1.01528947_wp, 0.27374694_wp, 1.13101163_wp, & - 1.24496642_wp, 1.22853764_wp, 1.17172086_wp, 0.96700342_wp, 0.82371044_wp, & - 0.64251626_wp, 0.99215602_wp, 0.64849560_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfnff_alpb_ch2cl2 = gbsa_parameter ( & - 8.93000000_wp, & - 84.93000000_wp, & - 1.33000000_wp, & - 1.69498578_wp, & - 0.64722860_wp, & - 2.22053836_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.78683499_wp, -0.23597474_wp, -6.62244558_wp, -16.97012388_wp, -3.08679063_wp, & - -2.67781769_wp, -4.56775937_wp, -3.12899250_wp, -0.21103151_wp, -0.28099249_wp, & - -5.37882562_wp, -3.29689548_wp, -2.55999892_wp, 0.04471285_wp, -2.68702817_wp, & - -3.05061848_wp, -1.88690120_wp, -1.70386142_wp, -4.73893031_wp, -7.59711327_wp, & - -6.48577943_wp, -4.87448438_wp, -4.49365156_wp, -0.40576308_wp, -1.37070332_wp, & - -0.86691727_wp, 24.07715531_wp, -1.43376705_wp, -3.10990508_wp, -3.94008117_wp, & - -3.21757011_wp, -2.17061500_wp, -2.50090754_wp, -2.16465470_wp, -2.40125053_wp, & - -1.50713622_wp, -4.18825440_wp, -9.30262069_wp, -8.20842791_wp, -1.89641767_wp, & - -4.84325201_wp, -3.74158948_wp, 9.60609928_wp, 0.03841037_wp, 1.44370005_wp, & - -2.84899598_wp, -2.81990221_wp, -3.70607143_wp, -3.83557292_wp, -1.85391568_wp, & - -2.41750101_wp, -2.44357076_wp, -3.14943989_wp, -0.93826879_wp, -4.32639144_wp, & - -6.86353005_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -3.97866147_wp, -4.62065982_wp, -1.18745002_wp, 3.36993629_wp, & - 1.25879467_wp, 0.03269629_wp, -1.52826602_wp, -1.50887230_wp, -2.31561060_wp, & - -2.28802116_wp, -1.63132201_wp, -2.47256809_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 1.86922772_wp, 0.30000000_wp, 0.08277052_wp, 1.02192055_wp, & - 0.90904246_wp, 0.86728687_wp, 0.87898204_wp, 0.30000000_wp, 0.30000000_wp, & - 0.30000000_wp, 0.30000000_wp, 0.87003585_wp, 0.93410747_wp, 0.79799443_wp, & - 1.06959294_wp, 0.99585448_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & - 0.98035627_wp, 1.15271025_wp, 1.08596115_wp, 1.13911632_wp, 1.17327801_wp, & - 1.20206368_wp, 1.13321382_wp, 1.49193252_wp, 0.30000000_wp, 0.30000000_wp, & - 0.74228815_wp, 0.77955568_wp, 0.80571508_wp, 1.05141501_wp, 1.55341009_wp, & - 0.44409128_wp, 0.30000000_wp, 0.30000000_wp, 0.17039465_wp, 0.30000000_wp, & - 1.28404004_wp, 1.10783657_wp, 1.40768875_wp, 1.35092833_wp, 0.96105394_wp, & - 1.48368024_wp, 0.30000000_wp, 0.91456020_wp, 0.88063334_wp, 0.53041536_wp, & - 1.02399360_wp, 0.89339744_wp, 1.35353074_wp, 1.25445071_wp, 0.30000000_wp, & - 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.13804978_wp, 1.18046862_wp, 1.02413333_wp, 1.18339837_wp, & - 1.24754605_wp, 0.96676043_wp, 1.32830769_wp, 0.80000000_wp, 0.94850780_wp, & - 0.80000000_wp, 0.86176751_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_chcl3.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_chcl3.fh deleted file mode 100644 index 61c0f16..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_chcl3.fh +++ /dev/null @@ -1,198 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_chcl3 = gbsa_parameter ( & - 4.81000000_wp, & - 119.38000000_wp, & - 1.49000000_wp, & - 1.49841363_wp, & - 0.57029588_wp, & - 1.81340998_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.27463659_wp, -0.39918916_wp, -4.35761612_wp, -11.02930731_wp, -2.82022156_wp, & - -2.71193714_wp, -0.55630691_wp, 1.82626850_wp, 1.24843817_wp, -0.42649928_wp, & - -5.62463786_wp, -1.31726393_wp, -2.35594923_wp, -0.69284388_wp, -3.31392302_wp, & - -3.02092139_wp, -1.98335311_wp, -1.33884944_wp, -2.44786705_wp, -0.59935221_wp, & - -5.31492587_wp, -2.20263983_wp, -5.45421204_wp, -3.17341084_wp, -2.45156102_wp, & - -1.13842229_wp, -6.17390060_wp, -1.42694564_wp, -2.15135792_wp, -2.20738066_wp, & - -2.44694263_wp, -2.34870979_wp, -2.37890823_wp, -1.39727148_wp, -2.13180988_wp, & - -1.50187701_wp, -1.93026335_wp, -2.24421001_wp, -6.42889593_wp, -0.24381935_wp, & - -4.66662688_wp, -2.28543446_wp, -3.92096351_wp, -2.21066898_wp, -3.63327137_wp, & - -1.72273738_wp, -2.38332510_wp, -1.72443846_wp, -2.41028874_wp, -1.94271671_wp, & - -1.45599155_wp, -2.29878306_wp, -2.98470401_wp, -1.16737231_wp, -0.71104904_wp, & - -0.16472062_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -1.26072944_wp, -5.01913342_wp, -1.41006655_wp, -4.46088393_wp, & - -1.21496874_wp, -3.15096373_wp, -1.31495436_wp, -1.67104118_wp, -1.49106045_wp, & - -1.35087941_wp, -1.04580405_wp, -1.01233149_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.69678596_wp, 2.00750187_wp, 1.00481867_wp, 0.30000000_wp, 0.84879465_wp, & - 0.69073812_wp, 0.30000000_wp, 0.58808956_wp, 0.55002343_wp, 1.83594082_wp, & - 0.60112303_wp, 0.56654483_wp, 0.44937919_wp, 0.90402485_wp, 0.82733481_wp, & - 0.72733880_wp, 1.05807768_wp, 1.35379827_wp, 1.20608278_wp, 0.30000000_wp, & - 1.02311075_wp, 1.06996218_wp, 1.22396497_wp, 1.34196639_wp, 1.00390068_wp, & - 1.12223190_wp, 0.30000000_wp, 1.11226136_wp, 0.78325275_wp, 0.30000000_wp, & - 0.74129737_wp, 0.81647359_wp, 0.66168300_wp, 0.55712906_wp, 0.30000000_wp, & - 1.24637409_wp, 1.06104837_wp, 1.25921888_wp, 1.07753846_wp, 1.33233387_wp, & - 1.27052051_wp, 0.90302642_wp, 1.19085747_wp, 1.03127834_wp, 0.88247477_wp, & - 1.21415833_wp, 0.92499980_wp, 1.74218982_wp, 0.72691432_wp, 0.63751113_wp, & - 0.30000000_wp, 0.31378000_wp, 0.30000000_wp, 0.55045705_wp, 1.11366273_wp, & - 0.55722029_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.09297339_wp, 1.13145314_wp, 1.02126490_wp, 1.24961053_wp, & - 1.12226099_wp, 1.11953985_wp, 1.17484587_wp, 1.28553469_wp, 0.73334121_wp, & - 0.99091699_wp, 0.92022599_wp, 1.13107676_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_chcl3 = gbsa_parameter ( & - 4.81000000_wp, & - 119.38000000_wp, & - 1.49000000_wp, & - 1.32742806_wp, & - 0.75620958_wp, & - 2.44165144_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.45124803_wp, -0.34288175_wp, -4.90550620_wp, -12.24883340_wp, -2.97051057_wp, & - -2.46046595_wp, -3.20499136_wp, -0.79186459_wp, 0.18544629_wp, -0.38955820_wp, & - -3.76356128_wp, -2.68971807_wp, -2.31501600_wp, 0.13149009_wp, -2.76183333_wp, & - -2.49678227_wp, -1.77429756_wp, -1.43838426_wp, -2.82408642_wp, -6.95175503_wp, & - -5.70468363_wp, -2.84574964_wp, -5.28512286_wp, -1.26239123_wp, -2.26516813_wp, & - -1.48532205_wp, 4.85394490_wp, -1.19463251_wp, -2.42708314_wp, -3.41088828_wp, & - -3.26901849_wp, -2.44120314_wp, -2.63812244_wp, -1.74626228_wp, -2.13180988_wp, & - -1.49256064_wp, -3.38516728_wp, -8.81329234_wp, -7.93257249_wp, 1.70913687_wp, & - -7.18032181_wp, -1.31323641_wp, -2.28930032_wp, -3.58478095_wp, -2.49391434_wp, & - -1.99369134_wp, -2.58226479_wp, 1.00000000_wp, -3.46355219_wp, -1.99680141_wp, & - -2.30696505_wp, -2.44521966_wp, -2.98470401_wp, -1.09297370_wp, -4.50182510_wp, & - -6.75767347_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -1.76894995_wp, -4.84348395_wp, 4.48381165_wp, -2.31673205_wp, & - -2.11643302_wp, -3.30136147_wp, -1.21261417_wp, -1.37980608_wp, -2.39587135_wp, & - -1.82204248_wp, -1.19017725_wp, -1.08346722_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.54425653_wp, 0.30000000_wp, 0.68352647_wp, 0.30024907_wp, 0.87131168_wp, & - 0.44274116_wp, 0.91118733_wp, 1.02990206_wp, 0.87224972_wp, 1.36064412_wp, & - 0.04523267_wp, 1.01826727_wp, 0.80291179_wp, 0.91994934_wp, 0.27703877_wp, & - 0.79671366_wp, 1.12191178_wp, 1.06327945_wp, 0.30000000_wp, 0.30000000_wp, & - 1.05134616_wp, 1.02524534_wp, 1.15488259_wp, 1.15659192_wp, 1.15582331_wp, & - 1.35956403_wp, 1.02994976_wp, 0.89578087_wp, 1.07980658_wp, 1.18018780_wp, & - 1.15034660_wp, 0.80126086_wp, 1.06719436_wp, 0.97305695_wp, 0.30000000_wp, & - 1.17576974_wp, 0.30000000_wp, 1.26859525_wp, 0.91060526_wp, 0.30000000_wp, & - 1.26737715_wp, 0.88598699_wp, 1.28128367_wp, 1.41019625_wp, 1.24068510_wp, & - 1.22207835_wp, 1.05317124_wp, 0.30000000_wp, 0.78929937_wp, 0.30000000_wp, & - 0.54876707_wp, 0.85496180_wp, 0.30000000_wp, 0.90436962_wp, 1.11376639_wp, & - 1.08812332_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.22592678_wp, 1.08931843_wp, 0.62355860_wp, 1.25551232_wp, & - 1.28912417_wp, 1.37088359_wp, 1.21255461_wp, 1.05341027_wp, 0.74644294_wp, & - 0.54998313_wp, 0.76413109_wp, 1.12560117_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfnff_alpb_chcl3 = gbsa_parameter ( & - 4.81000000_wp, & - 119.38000000_wp, & - 1.49000000_wp, & - 1.60257303_wp, & - 0.60227552_wp, & - 2.11015667_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.72530479_wp, -0.39918916_wp, -4.35761612_wp, -11.02930731_wp, -2.82022156_wp, & - -2.58431486_wp, -3.91690401_wp, -1.65871667_wp, 0.20927452_wp, -0.42649928_wp, & - -5.62463786_wp, -1.31726393_wp, -2.35594923_wp, -0.69284388_wp, -2.75556277_wp, & - -3.07811170_wp, -1.90481450_wp, -1.33884944_wp, -2.44786705_wp, -0.59935221_wp, & - -5.31492587_wp, -2.20263983_wp, -5.45421204_wp, -3.17341084_wp, -2.45156102_wp, & - -1.13842229_wp, -6.17390060_wp, -1.42694564_wp, -2.15135792_wp, -2.20738066_wp, & - -2.44694263_wp, -2.34870979_wp, -2.37890823_wp, -1.39727148_wp, -2.13180988_wp, & - -1.50187701_wp, -1.93026335_wp, -2.24421001_wp, -6.42889593_wp, -0.24381935_wp, & - -4.66662688_wp, -2.28543446_wp, -3.92096351_wp, -2.21066898_wp, -3.63327137_wp, & - -1.72273738_wp, -2.38332510_wp, -1.72443846_wp, -2.41028874_wp, -1.94271671_wp, & - -1.45599155_wp, -2.29878306_wp, -2.98470401_wp, -1.16737231_wp, -0.71104904_wp, & - -0.16472062_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -1.26072944_wp, -5.01913342_wp, -1.41006655_wp, -4.46088393_wp, & - -1.21496874_wp, -3.15096373_wp, -1.31495436_wp, -1.67104118_wp, -1.49106045_wp, & - -1.35087941_wp, -1.04580405_wp, -1.01233149_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 2.00750187_wp, 1.00481867_wp, 0.30000000_wp, 0.84879465_wp, & - 0.80580100_wp, 0.23441800_wp, 0.30000000_wp, 0.30000000_wp, 1.83594082_wp, & - 0.60112303_wp, 0.56654483_wp, 0.44937919_wp, 0.90402485_wp, 0.60927617_wp, & - 1.07061779_wp, 1.07062491_wp, 1.35379827_wp, 1.20608278_wp, 0.30000000_wp, & - 1.02311075_wp, 1.06996218_wp, 1.22396497_wp, 1.34196639_wp, 1.00390068_wp, & - 1.12223190_wp, 0.30000000_wp, 1.11226136_wp, 0.78325275_wp, 0.30000000_wp, & - 0.74129737_wp, 0.81647359_wp, 0.66168300_wp, 0.55712906_wp, 0.30000000_wp, & - 1.24637409_wp, 1.06104837_wp, 1.25921888_wp, 1.07753846_wp, 1.33233387_wp, & - 1.27052051_wp, 0.90302642_wp, 1.19085747_wp, 1.03127834_wp, 0.88247477_wp, & - 1.21415833_wp, 0.92499980_wp, 1.74218982_wp, 0.72691432_wp, 0.63751113_wp, & - 0.30000000_wp, 0.31378000_wp, 0.30000000_wp, 0.55045705_wp, 1.11366273_wp, & - 0.55722029_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.09297339_wp, 1.13145314_wp, 1.02126490_wp, 1.24961053_wp, & - 1.12226099_wp, 1.11953985_wp, 1.17484587_wp, 1.28553469_wp, 0.73334121_wp, & - 0.99091699_wp, 0.92022599_wp, 1.13107676_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_cs2.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_cs2.fh deleted file mode 100644 index 27155d5..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_cs2.fh +++ /dev/null @@ -1,198 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_cs2 = gbsa_parameter ( & - 2.64000000_wp, & - 76.14000000_wp, & - 1.26000000_wp, & - 1.34030285_wp, & - 0.49258940_wp, & - 3.45337870_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.67525444_wp, -0.20115953_wp, -4.94422465_wp, -11.02884460_wp, -3.23913820_wp, & - -3.46119496_wp, -1.52680667_wp, -0.73973120_wp, -1.35383309_wp, -0.24699289_wp, & - -2.33948778_wp, -2.61190081_wp, -2.23404302_wp, 0.65718705_wp, -3.05759722_wp, & - -3.12907164_wp, -2.82316028_wp, -1.28473477_wp, -2.73168761_wp, -2.63632255_wp, & - -3.16877355_wp, -1.39796916_wp, 2.00294908_wp, 2.87721922_wp, 0.99358152_wp, & - -1.91617655_wp, 1.18402722_wp, -3.54669191_wp, -2.06401992_wp, -2.48837478_wp, & - -2.61848361_wp, -2.54498279_wp, -2.64678764_wp, -2.11587301_wp, -3.34547654_wp, & - -1.31441869_wp, -2.00275376_wp, -3.04588406_wp, -5.57003905_wp, 2.79630436_wp, & - 0.63493117_wp, 7.54992795_wp, 8.62383132_wp, 0.43604111_wp, 0.47036059_wp, & - -2.54745402_wp, -2.05995914_wp, -1.22623013_wp, -2.71314683_wp, -1.65635533_wp, & - -2.28895386_wp, -2.32249237_wp, -3.48033808_wp, -0.78296411_wp, -0.51596544_wp, & - -2.30113446_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 1.49996359_wp, -0.60285989_wp, 7.16035905_wp, 5.82116995_wp, & - 0.05021499_wp, -1.00923443_wp, -1.24380514_wp, -1.34818931_wp, -0.03454169_wp, & - -1.54073159_wp, -0.66580368_wp, -0.80101428_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.97729286_wp, 1.81281001_wp, 1.01159683_wp, 0.66945082_wp, 0.90435622_wp, & - 0.90383424_wp, 0.72599223_wp, 1.08794545_wp, 0.76493923_wp, 0.30000000_wp, & - 0.47699734_wp, 0.30000000_wp, 0.90109864_wp, 0.95238120_wp, 0.64169759_wp, & - 0.75153700_wp, 0.92855124_wp, 1.70105141_wp, 0.91079891_wp, 0.30000000_wp, & - 0.93866362_wp, 1.04942980_wp, 0.91927774_wp, 0.94214505_wp, 1.01996629_wp, & - 0.98689513_wp, 1.14802202_wp, 1.25281511_wp, 0.70780512_wp, 0.41728426_wp, & - 0.72558643_wp, 0.88937300_wp, 1.09712706_wp, 1.10642519_wp, 1.04953233_wp, & - 1.52379453_wp, 0.27298941_wp, 0.30000000_wp, 0.90701663_wp, 1.06097102_wp, & - 0.90122500_wp, 0.25406887_wp, 1.04102283_wp, 1.09929689_wp, 1.04144645_wp, & - 0.94924970_wp, 0.92278679_wp, 0.89767403_wp, 0.81785467_wp, 0.86943580_wp, & - 0.99427815_wp, 0.93341318_wp, 1.04004997_wp, 1.14472560_wp, 0.95203399_wp, & - 0.72491045_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.42665839_wp, 0.84884090_wp, 0.39623296_wp, 0.71180828_wp, & - 1.30877329_wp, 1.06979714_wp, 0.99009052_wp, 0.93489104_wp, 1.12371554_wp, & - 0.87713787_wp, 0.98794556_wp, 1.09506665_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_cs2 = gbsa_parameter ( & - 2.64000000_wp, & - 76.14000000_wp, & - 1.26000000_wp, & - 1.35477845_wp, & - 0.57997496_wp, & - 3.12529087_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.67630824_wp, -0.18644409_wp, -4.08142241_wp, -11.58201744_wp, -2.90130414_wp, & - -3.36892881_wp, -2.78632521_wp, -1.63610693_wp, -1.49297157_wp, -0.24699289_wp, & - -2.71615343_wp, -2.42746739_wp, -2.04324889_wp, 0.65718705_wp, -2.75409442_wp, & - -2.71058465_wp, -2.61131358_wp, -1.16644278_wp, -2.13314591_wp, -2.63632255_wp, & - -3.16877355_wp, -1.39796916_wp, -2.75518562_wp, -0.44225905_wp, -0.69011451_wp, & - -0.10776830_wp, -4.16810114_wp, -1.91968646_wp, -1.96185727_wp, -2.88161963_wp, & - -2.71223036_wp, -2.11892755_wp, -2.42274714_wp, -1.82161043_wp, -3.22845209_wp, & - -1.22681052_wp, -2.34829452_wp, -3.04588406_wp, -5.57003905_wp, 1.40101560_wp, & - -2.40146173_wp, -1.00476201_wp, 1.88708763_wp, -1.51182430_wp, -1.75652430_wp, & - -1.54489737_wp, -2.34681469_wp, -2.26824929_wp, -2.62671852_wp, -1.58167271_wp, & - -2.08854809_wp, -2.25711606_wp, -3.27762061_wp, -0.81986677_wp, -2.34291712_wp, & - -2.98284235_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -1.80591619_wp, -1.84572202_wp, 2.39890896_wp, -0.17262619_wp, & - -0.91545732_wp, -2.33520652_wp, -1.13222036_wp, -1.29972175_wp, -1.31761075_wp, & - -1.53817638_wp, -0.89984085_wp, -0.85591904_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.67101392_wp, 1.83162475_wp, 0.74845704_wp, 0.81714736_wp, 0.91247423_wp, & - 0.89039802_wp, 0.34641431_wp, 1.00584787_wp, 0.81852179_wp, 0.30000000_wp, & - 0.30000000_wp, 0.98259438_wp, 0.76203165_wp, 0.95238120_wp, 0.64489838_wp, & - 0.67618683_wp, 0.91744526_wp, 1.31005168_wp, 0.59274765_wp, 0.30000000_wp, & - 0.93866362_wp, 1.04942980_wp, 1.15552558_wp, 1.19633812_wp, 1.09018770_wp, & - 1.33937956_wp, 1.29141196_wp, 0.97055753_wp, 0.88131074_wp, 1.16378129_wp, & - 0.95344329_wp, 0.86373088_wp, 1.07656363_wp, 1.25642469_wp, 0.30000000_wp, & - 1.22913065_wp, 0.30000000_wp, 0.30000000_wp, 0.90701663_wp, 0.04955879_wp, & - 1.08947296_wp, 0.98903611_wp, 1.52634108_wp, 1.33495934_wp, 1.26075308_wp, & - 1.25921485_wp, 1.28794815_wp, 1.08985190_wp, 0.90115381_wp, 0.67061995_wp, & - 1.08462735_wp, 0.74799904_wp, 0.30000000_wp, 0.84506316_wp, 0.68945810_wp, & - 1.08066679_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.10139934_wp, 0.91376504_wp, 0.82801025_wp, 1.22830578_wp, & - 1.24664000_wp, 1.23171074_wp, 1.19796332_wp, 1.20890185_wp, 1.29655080_wp, & - 0.83370444_wp, 1.00609132_wp, 1.11767725_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfnff_alpb_cs2 = gbsa_parameter ( & - 2.64000000_wp, & - 76.14000000_wp, & - 1.26000000_wp, & - 1.28529036_wp, & - 0.66233666_wp, & - 2.83261818_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.57133787_wp, -0.18818132_wp, -4.27399140_wp, -11.89110175_wp, -2.78444967_wp, & - -3.31527360_wp, -2.34361961_wp, -1.40948343_wp, -0.83472412_wp, -0.22030819_wp, & - -3.34186043_wp, -2.65476083_wp, -2.19088577_wp, 0.27200854_wp, -2.23183416_wp, & - -2.73225997_wp, -2.36423835_wp, -1.37335003_wp, -3.07651114_wp, -2.50307453_wp, & - -1.85412723_wp, -4.13534210_wp, -0.78970747_wp, -0.94353243_wp, -0.01270394_wp, & - 0.01489415_wp, 6.94667087_wp, -1.09139551_wp, -2.39628503_wp, -2.92394813_wp, & - -2.57579582_wp, -1.99529701_wp, -2.30278081_wp, -1.64492692_wp, -2.90694747_wp, & - -1.26304742_wp, -1.73800411_wp, -3.81701474_wp, -2.88611811_wp, -0.79243807_wp, & - -0.95546253_wp, -1.90118943_wp, 7.95792737_wp, 1.00717028_wp, 1.75058108_wp, & - -2.06051073_wp, -2.19385776_wp, -2.76880088_wp, -2.67678579_wp, -1.56422065_wp, & - -2.13100505_wp, -2.04149633_wp, -2.92473091_wp, -0.87562888_wp, -2.41168499_wp, & - -3.06798650_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -3.09184744_wp, -1.57869337_wp, -1.29760603_wp, 1.59013689_wp, & - 1.37837939_wp, -0.44952853_wp, -1.08362049_wp, -1.07339334_wp, -1.25515222_wp, & - -1.67642483_wp, -1.03854438_wp, -1.76294740_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 1.10450929_wp, 1.91900254_wp, 0.97424640_wp, 0.30000000_wp, 1.01839937_wp, & - 0.92677912_wp, 0.30000000_wp, 1.00627236_wp, 0.47497565_wp, 0.30000000_wp, & - 0.30000000_wp, 0.30000000_wp, 0.92262729_wp, 0.80962545_wp, 0.30000000_wp, & - 0.91796613_wp, 1.36132185_wp, 0.30000000_wp, 0.30000000_wp, 1.68907428_wp, & - 0.34408436_wp, 1.08280011_wp, 0.87327343_wp, 1.22471770_wp, 1.30898314_wp, & - 1.33097318_wp, 1.35697900_wp, 1.55050615_wp, 0.17850409_wp, 0.30000000_wp, & - 0.81813788_wp, 0.76005980_wp, 0.93603137_wp, 0.87805457_wp, 1.70519734_wp, & - 1.13149940_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.76603421_wp, & - 0.89981018_wp, 1.19740048_wp, 1.32377704_wp, 1.43539016_wp, 0.93626567_wp, & - 1.56637407_wp, 0.82724515_wp, 0.12185225_wp, 0.84169392_wp, 0.75890916_wp, & - 0.98430745_wp, 0.81962168_wp, 0.83656170_wp, 1.13739154_wp, 0.30000000_wp, & - 0.29835577_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.12141150_wp, 0.87332184_wp, 1.15782950_wp, 1.18501620_wp, & - 1.34968845_wp, 1.11416163_wp, 1.66121827_wp, 0.38001570_wp, 0.89093897_wp, & - 0.80000000_wp, 1.18106367_wp, 1.13869794_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_dioxane.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_dioxane.fh deleted file mode 100644 index 7192b44..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_dioxane.fh +++ /dev/null @@ -1,198 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_dioxane = gbsa_parameter ( & - 2.20990000_wp, & - 88.11000000_wp, & - 1.03000000_wp, & - 1.09345708_wp, & - 0.50020089_wp, & - 1.65053783_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.25692525_wp, -0.07988404_wp, -6.84231893_wp, -13.99854463_wp, -2.91393027_wp, & - -2.46054907_wp, 0.85860913_wp, 2.83509847_wp, 1.18479198_wp, -0.10576048_wp, & - -3.46118133_wp, -2.86558094_wp, -2.59574959_wp, 1.00019486_wp, -2.49948124_wp, & - -2.36350124_wp, -1.99650894_wp, -0.88393692_wp, -3.37935418_wp, -5.14009725_wp, & - -3.82643718_wp, -1.84498043_wp, -0.71552574_wp, 2.41960445_wp, -2.04284485_wp, & - -6.48261067_wp, -10.07963841_wp, -3.64065034_wp, -2.51266782_wp, -2.86149613_wp, & - 0.16395669_wp, -2.55443197_wp, -2.65238979_wp, -2.08910747_wp, -2.44250371_wp, & - -1.00736956_wp, -2.53809723_wp, -5.98063844_wp, -7.79249444_wp, 8.69014683_wp, & - 8.29356787_wp, 0.00000000_wp, 1.39423350_wp, -0.68627094_wp, -3.14912649_wp, & - -2.82521531_wp, -2.20336415_wp, -1.08498698_wp, -3.69343000_wp, -1.65864648_wp, & - -1.99049613_wp, -2.27901261_wp, -2.92707560_wp, -0.69897712_wp, -2.73016449_wp, & - -4.67732158_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 4.36756063_wp, 7.51082774_wp, 14.59832232_wp, 11.85856020_wp, & - -1.48402765_wp, -3.12253863_wp, -0.80530444_wp, -1.32710332_wp, -0.71657742_wp, & - -1.48527680_wp, -0.70402418_wp, -0.11875435_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 1.00574070_wp, 1.55306025_wp, 1.04621550_wp, 0.64379699_wp, 0.85469064_wp, & - 0.64996343_wp, 0.30000000_wp, 0.30000000_wp, 0.89070229_wp, 0.86796436_wp, & - 0.30000000_wp, 0.29228712_wp, 1.01456146_wp, 0.90780637_wp, 0.56835652_wp, & - 0.30000000_wp, 0.96616640_wp, 1.25483263_wp, 0.89428591_wp, 0.30000000_wp, & - 1.05628751_wp, 1.08591184_wp, 1.15734098_wp, 1.16377059_wp, 1.39361442_wp, & - 1.23694826_wp, 0.95877392_wp, 1.11313626_wp, 1.22157014_wp, 0.30000000_wp, & - 0.32316559_wp, 1.01360105_wp, 0.47398202_wp, 1.00661266_wp, 0.93454056_wp, & - 1.60025003_wp, 0.44665119_wp, 0.30000000_wp, 1.24646806_wp, 0.90215136_wp, & - 1.17500460_wp, 1.00000000_wp, 1.37304827_wp, 1.22183846_wp, 1.08348633_wp, & - 1.15382853_wp, 1.10114136_wp, 1.03891431_wp, 0.94348615_wp, 0.82550379_wp, & - 0.94655564_wp, 0.94847411_wp, 0.83414398_wp, 1.35352141_wp, 1.11637767_wp, & - 0.58639105_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 0.82654991_wp, 1.03383494_wp, 0.89512593_wp, 0.88673930_wp, & - 1.16360462_wp, 1.08590154_wp, 0.76430980_wp, 1.15404730_wp, 1.04217856_wp, & - 0.84859081_wp, 1.02880140_wp, 0.97748687_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 1.71618195_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_dioxane = gbsa_parameter ( & - 2.20990000_wp, & - 88.11000000_wp, & - 1.03000000_wp, & - 1.08594401_wp, & - 1.00107567_wp, & - 1.73889651_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.30290774_wp, -0.11747889_wp, -5.21763288_wp, -12.06254155_wp, -2.26649580_wp, & - -2.32061003_wp, -2.10913167_wp, 0.41984122_wp, 0.11160374_wp, -0.16720505_wp, & - -3.15925017_wp, -2.35890206_wp, -1.78234075_wp, 1.00019486_wp, -1.50992486_wp, & - -1.55783018_wp, -1.41889343_wp, -0.90873964_wp, -2.45741294_wp, -5.14009725_wp, & - -3.82643718_wp, -1.84498043_wp, -5.65375333_wp, -1.93935987_wp, -1.34357575_wp, & - 1.26875485_wp, -10.07963841_wp, -1.37816150_wp, -1.64650261_wp, -3.08213950_wp, & - -2.70966327_wp, -1.47471128_wp, -1.95292540_wp, -1.11231973_wp, -1.78670355_wp, & - -0.91293395_wp, -2.65076547_wp, -5.98063844_wp, -7.79249444_wp, 3.08009398_wp, & - -4.64823076_wp, -0.37879616_wp, 0.04905680_wp, -3.37456181_wp, -2.38573910_wp, & - -1.97354440_wp, -2.08001446_wp, -1.63445987_wp, -2.78036246_wp, -1.37470577_wp, & - -1.44947390_wp, -1.90241170_wp, -2.14102405_wp, -0.95822732_wp, -3.09207921_wp, & - -5.17995903_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.40509807_wp, -2.74316309_wp, 5.47707232_wp, -3.93096056_wp, & - -0.96010077_wp, -1.99348798_wp, -0.65434419_wp, -0.92143731_wp, -2.71423264_wp, & - -1.27668848_wp, -0.82650501_wp, -0.31800653_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.99501947_wp, 0.54939611_wp, 0.84749233_wp, 0.08192417_wp, 0.92829185_wp, & - 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 1.02157731_wp, 0.30000000_wp, & - 0.50727977_wp, 0.66635680_wp, 1.06317195_wp, 0.90780637_wp, 0.30000000_wp, & - 0.86175540_wp, 0.93435708_wp, 1.39628743_wp, 0.75104383_wp, 0.30000000_wp, & - 1.05628751_wp, 1.08591184_wp, 1.13615426_wp, 0.94969656_wp, 1.19054921_wp, & - 1.38854191_wp, 0.95877392_wp, 1.16632036_wp, 1.04862692_wp, 0.30000000_wp, & - 0.98417023_wp, 0.78173613_wp, 0.59487457_wp, 0.80927909_wp, 0.84402819_wp, & - 1.43968875_wp, 0.30000000_wp, 0.30000000_wp, 1.24646806_wp, 0.91395622_wp, & - 1.10166853_wp, 0.53876725_wp, 0.63549151_wp, 1.50683885_wp, 1.22017940_wp, & - 1.10791748_wp, 1.13222922_wp, 0.61488695_wp, 0.83615148_wp, 0.48577020_wp, & - 0.53599960_wp, 0.61714433_wp, 0.62668099_wp, 1.15581020_wp, 0.99978295_wp, & - 0.89248506_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 0.30000000_wp, 1.09239868_wp, 0.85801984_wp, 1.22312847_wp, & - 0.85940608_wp, 0.93453487_wp, 0.58858953_wp, 1.12905516_wp, 0.81905399_wp, & - 0.62548456_wp, 1.03207940_wp, 0.86738337_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 5.79628587_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfnff_alpb_dioxane = gbsa_parameter ( & - 2.20990000_wp, & - 88.11000000_wp, & - 1.03000000_wp, & - 1.12169132_wp, & - 1.30529673_wp, & - 2.37741526_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.09832301_wp, -0.17573885_wp, -5.43385372_wp, -12.34481143_wp, -2.13608325_wp, & - -2.12322960_wp, -1.43470338_wp, 0.31315212_wp, 0.13974997_wp, -0.26141448_wp, & - -4.16303049_wp, -2.40563630_wp, -2.03849681_wp, -0.52376286_wp, -1.40034416_wp, & - -1.79374651_wp, -1.45500134_wp, -1.33003000_wp, -3.48810198_wp, -5.25459105_wp, & - -5.57799712_wp, -6.85453726_wp, -6.14449358_wp, -6.08112482_wp, 1.12286665_wp, & - -3.77230101_wp, 0.00000000_wp, -2.58132278_wp, -2.17970624_wp, -3.10269233_wp, & - -2.63899778_wp, -1.75072800_wp, -1.83879609_wp, -1.51537526_wp, -1.90065220_wp, & - -1.12277794_wp, -3.21389317_wp, -6.88015873_wp, -1.41738038_wp, -2.83935169_wp, & - -4.07199379_wp, -1.83392992_wp, -1.03674513_wp, -0.33622177_wp, -1.42892693_wp, & - -1.88770900_wp, -1.89963862_wp, -2.84015813_wp, -2.92298435_wp, -1.29072318_wp, & - -1.56788497_wp, -1.94127588_wp, -2.06423483_wp, -1.15495429_wp, -3.15689906_wp, & - -5.28875372_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -4.19654967_wp, -3.92886985_wp, 7.84784326_wp, -1.53772818_wp, & - -0.89406013_wp, -1.85431925_wp, -0.93125962_wp, -1.15362893_wp, -2.34162239_wp, & - -1.53217451_wp, -1.26074923_wp, -1.81255051_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 1.01042959_wp, 0.99143509_wp, 0.91004705_wp, 1.32314755_wp, 0.89688010_wp, & - 0.28854537_wp, 0.30000000_wp, 0.30000000_wp, 0.98423211_wp, 0.30000000_wp, & - 0.30000000_wp, 1.20391343_wp, 1.06449921_wp, 0.89905207_wp, 0.30000000_wp, & - 0.67040787_wp, 1.41451645_wp, 1.03972945_wp, 0.30000000_wp, 1.55510388_wp, & - 1.03827959_wp, 1.12544963_wp, 1.32248999_wp, 1.63521161_wp, 1.90053582_wp, & - 1.94257575_wp, 1.00000000_wp, 1.48860163_wp, 1.26303630_wp, 0.30000000_wp, & - 0.93356896_wp, 0.71958749_wp, 0.67265189_wp, 0.83250136_wp, 1.74345999_wp, & - 1.33628214_wp, 0.30000000_wp, 0.30000000_wp, 1.06301677_wp, 1.13387587_wp, & - 1.49649675_wp, 1.75228841_wp, 1.72476168_wp, 0.30000000_wp, 1.24487741_wp, & - 0.30000000_wp, 1.38526583_wp, 0.30000000_wp, 0.72869925_wp, 0.03883692_wp, & - 0.30000000_wp, 0.96981244_wp, 1.01619215_wp, 1.24659007_wp, 0.30000000_wp, & - 0.30000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 0.80000000_wp, 1.40890544_wp, 1.65425268_wp, 1.36808355_wp, & - 1.69371743_wp, 1.44978347_wp, 0.80000000_wp, 1.23936937_wp, 0.80000000_wp, & - 0.80000000_wp, 0.02836955_wp, 0.80000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 6.27081582_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_dmf.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_dmf.fh deleted file mode 100644 index df4524d..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_dmf.fh +++ /dev/null @@ -1,198 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_dmf = gbsa_parameter ( & - 37.00000000_wp, & - 73.10000000_wp, & - 0.95000000_wp, & - 1.88469616_wp, & - 1.51038586_wp, & - 4.97937067_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.31395442_wp, -0.36761885_wp, 0.00000000_wp, -12.98855536_wp, -2.37754003_wp, & - -2.44005059_wp, -1.86086392_wp, -1.37292653_wp, -0.90525560_wp, -0.39745607_wp, & - -3.68530373_wp, -2.87776044_wp, -2.15058795_wp, 0.20458102_wp, -2.22484822_wp, & - -2.36623766_wp, -1.83873457_wp, -1.46229545_wp, -3.68543746_wp, -6.29423117_wp, & - -5.81709631_wp, -4.47956803_wp, -4.62605504_wp, -4.61765600_wp, -3.13110729_wp, & - -4.46435824_wp, 6.73414244_wp, -3.03871707_wp, -2.42103095_wp, -3.30650998_wp, & - -2.72610721_wp, -2.06519150_wp, -2.29327547_wp, -2.17607699_wp, -2.25427308_wp, & - -1.36058687_wp, -3.29391920_wp, 13.81224358_wp, -8.15841847_wp, -1.29768115_wp, & - -4.49216661_wp, -1.96814865_wp, -0.15487296_wp, -3.07439938_wp, -1.78045280_wp, & - -2.42774207_wp, -2.03220384_wp, -2.45420192_wp, -3.37214249_wp, -1.75792704_wp, & - -1.90465793_wp, -2.14680413_wp, -2.54639142_wp, -1.28246992_wp, -4.32768786_wp, & - -5.04107845_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -3.39513547_wp, -3.99792449_wp, 1.26445088_wp, -0.02495375_wp, & - -1.43146552_wp, -2.00470428_wp, -1.17299511_wp, -1.48481069_wp, -1.83462935_wp, & - -2.11190558_wp, -1.21439824_wp, -1.26344660_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 0.89502490_wp, 0.30000000_wp, 1.04738589_wp, 0.85485592_wp, & - 0.81694003_wp, 0.30000000_wp, 0.30000000_wp, 0.61833925_wp, 0.30000000_wp, & - 0.15554155_wp, 0.30000000_wp, 0.98646269_wp, 0.87613172_wp, 0.82917922_wp, & - 0.65692360_wp, 0.84742623_wp, 0.30000000_wp, 0.67358983_wp, 0.30000000_wp, & - 1.02960081_wp, 1.06755215_wp, 1.16391541_wp, 1.35728102_wp, 1.18369763_wp, & - 1.49455138_wp, 1.01690208_wp, 0.95009537_wp, 0.79279160_wp, 0.30000000_wp, & - 1.10948488_wp, 0.83905032_wp, 1.10741378_wp, 1.04147588_wp, 0.88279703_wp, & - 0.30000000_wp, 0.30000000_wp, 1.50907927_wp, 1.24805370_wp, 1.07439813_wp, & - 1.12737236_wp, 0.32911191_wp, 1.26664516_wp, 1.44030494_wp, 1.08682869_wp, & - 0.76369514_wp, 0.75755055_wp, 0.30000000_wp, 0.87787044_wp, 0.85097356_wp, & - 1.04814919_wp, 0.61154062_wp, 1.57154356_wp, 0.97472580_wp, 0.97335825_wp, & - 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.06431135_wp, 1.11616083_wp, 0.48218167_wp, 0.74368840_wp, & - 1.42594876_wp, 1.08886103_wp, 0.43283952_wp, 0.94682639_wp, 0.94841474_wp, & - 0.85404542_wp, 0.88085180_wp, 0.36208457_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 4.65878062_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_dmf = gbsa_parameter ( & - 37.00000000_wp, & - 73.10000000_wp, & - 0.95000000_wp, & - 1.85402904_wp, & - 1.28494293_wp, & - 3.77045120_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.48208914_wp, -0.28924933_wp, -6.08890005_wp, -13.56322009_wp, -2.36024155_wp, & - -2.51386998_wp, -3.06520025_wp, -2.46380756_wp, -0.91151625_wp, -0.32645958_wp, & - -3.89741810_wp, -2.69211933_wp, -1.97835397_wp, 0.20458102_wp, -2.03561547_wp, & - -2.18873123_wp, -1.62204391_wp, -1.25679804_wp, -3.49876406_wp, -6.29423117_wp, & - -5.81709631_wp, -4.47956803_wp, -4.64094542_wp, -3.65813236_wp, -1.89789079_wp, & - 2.41669184_wp, 13.35689270_wp, -1.79029475_wp, -1.92742742_wp, -3.66031801_wp, & - -2.72610721_wp, -1.79015528_wp, -2.21054855_wp, -1.73401472_wp, -2.27602615_wp, & - -1.26418738_wp, -3.21304702_wp, -7.22048375_wp, -8.15841847_wp, -0.87578501_wp, & - -4.16517801_wp, -4.36451780_wp, 2.69328761_wp, -2.85560707_wp, -1.26368814_wp, & - -2.04573691_wp, -2.23767811_wp, -3.06188154_wp, -3.10002805_wp, -1.54588935_wp, & - -1.85028119_wp, -2.08450522_wp, -2.87721546_wp, -1.18600787_wp, -3.30211598_wp, & - -6.03310028_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -2.90152918_wp, -3.32546395_wp, 2.93771818_wp, 0.85423436_wp, & - -0.69768791_wp, -1.77911712_wp, -0.92456925_wp, -1.24218444_wp, -2.73624618_wp, & - -2.11592322_wp, -1.30882885_wp, -1.40473043_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 1.11740044_wp, 0.30000000_wp, 0.79377214_wp, 0.79128875_wp, & - 0.84746424_wp, 0.30000000_wp, 0.30000000_wp, 0.73272246_wp, 0.30000000_wp, & - 0.30000000_wp, 1.09781017_wp, 0.68104256_wp, 0.87613172_wp, 0.71094960_wp, & - 0.97250194_wp, 0.69149551_wp, 0.30000000_wp, 0.81267529_wp, 0.30000000_wp, & - 1.02960081_wp, 1.06755215_wp, 1.19817888_wp, 1.37244147_wp, 1.13028964_wp, & - 1.42931164_wp, 0.74089201_wp, 0.87324519_wp, 0.48264953_wp, 0.30000000_wp, & - 1.10948488_wp, 0.84166902_wp, 0.94321119_wp, 1.20887165_wp, 0.62809355_wp, & - 1.20375255_wp, 0.30000000_wp, 0.30000000_wp, 1.24805370_wp, 0.78521635_wp, & - 1.21838310_wp, 1.31736493_wp, 1.29076324_wp, 1.34483110_wp, 1.17454078_wp, & - 0.44931579_wp, 0.95950423_wp, 0.00103496_wp, 0.86421402_wp, 0.62028336_wp, & - 0.96766772_wp, 0.30000000_wp, 0.65792997_wp, 1.15170978_wp, 0.75961623_wp, & - 0.96980166_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.30020823_wp, 1.06635336_wp, 1.12536532_wp, 1.04133374_wp, & - 1.28582930_wp, 1.22444454_wp, 0.59366301_wp, 1.01406884_wp, 0.80000000_wp, & - 0.85197539_wp, 0.86646859_wp, 0.55870388_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 7.61302606_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfnff_alpb_dmf = gbsa_parameter ( & - 37.00000000_wp, & - 73.10000000_wp, & - 0.95000000_wp, & - 2.09073761_wp, & - 1.18160938_wp, & - 3.28590212_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.44921069_wp, -0.24750837_wp, -6.86650303_wp, -15.39128873_wp, -2.49011552_wp, & - -2.51328802_wp, -3.18521566_wp, -3.09418687_wp, -0.35189233_wp, -0.31839721_wp, & - -5.09407029_wp, -2.91945310_wp, -2.32780920_wp, -0.31140948_wp, -1.86823788_wp, & - -2.31002023_wp, -1.70059108_wp, -1.63020806_wp, -4.15609989_wp, -6.21081915_wp, & - -6.50385020_wp, -5.92088891_wp, -5.48393418_wp, -3.30572007_wp, -1.46122223_wp, & - -2.58880444_wp, 17.30184293_wp, -2.16496327_wp, -2.67779116_wp, -3.94927509_wp, & - -2.65938209_wp, -1.89171897_wp, -2.24887778_wp, -2.01373322_wp, -2.31418101_wp, & - -1.35700110_wp, -3.68828485_wp, -8.67738156_wp, -8.57717716_wp, -3.21844938_wp, & - -3.66552682_wp, -4.53162905_wp, 5.23642789_wp, -1.16295123_wp, -0.37563581_wp, & - -2.88186216_wp, -2.33090141_wp, -3.45443563_wp, -3.49072250_wp, -1.63856308_wp, & - -1.91186286_wp, -2.25686795_wp, -2.42023332_wp, -1.11178742_wp, -3.72319429_wp, & - -6.58525476_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -5.17250755_wp, -3.51161372_wp, 2.18490635_wp, 2.98467740_wp, & - 0.74052181_wp, -1.27516222_wp, -1.25249234_wp, -1.38488825_wp, -2.18245523_wp, & - -2.35746605_wp, -1.45276933_wp, -2.14448153_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 0.11108539_wp, 0.30000000_wp, 0.01106344_wp, 0.99526403_wp, & - 0.89026304_wp, 0.28588557_wp, 0.30000000_wp, 0.06539697_wp, 0.30000000_wp, & - 0.30000000_wp, 1.17985921_wp, 1.03234597_wp, 0.17642175_wp, 0.39866412_wp, & - 0.91637911_wp, 0.80314127_wp, 0.30000000_wp, 0.30000000_wp, 1.63927854_wp, & - 0.99065087_wp, 1.17979417_wp, 1.21920422_wp, 1.37000897_wp, 1.28100537_wp, & - 1.41401137_wp, 1.40474975_wp, 1.62299574_wp, 0.30000000_wp, 0.30000000_wp, & - 0.33187417_wp, 0.73131961_wp, 0.95581858_wp, 1.14637805_wp, 1.71238321_wp, & - 0.49755661_wp, 0.30000000_wp, 0.30000000_wp, 0.95072266_wp, 0.99439945_wp, & - 1.36828649_wp, 1.26588771_wp, 1.39097413_wp, 1.53938166_wp, 1.13559138_wp, & - 1.07942956_wp, 0.30000000_wp, 0.30000000_wp, 0.88312302_wp, 0.57930506_wp, & - 1.01299552_wp, 0.79816668_wp, 1.57906138_wp, 1.32073843_wp, 0.30000000_wp, & - 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.28801860_wp, 1.29836271_wp, 1.19640076_wp, 1.17803093_wp, & - 1.35751117_wp, 1.08879057_wp, 0.36860676_wp, 0.80000000_wp, 0.01848130_wp, & - 0.80000000_wp, 0.83509859_wp, 0.71462899_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 7.19179233_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_dmso.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_dmso.fh deleted file mode 100644 index f569de3..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_dmso.fh +++ /dev/null @@ -1,198 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_dmso = gbsa_parameter ( & - 46.68000000_wp, & - 78.13000000_wp, & - 1.10000000_wp, & - 1.76719787_wp, & - 1.59922172_wp, & - 4.78430731_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.11300434_wp, -0.25685286_wp, -6.48673408_wp, -12.43594389_wp, -2.21210801_wp, & - -2.29680871_wp, -1.37692577_wp, -0.82569192_wp, -0.70011595_wp, -0.27136045_wp, & - -3.85322772_wp, -2.58723732_wp, -2.04681299_wp, -0.33536836_wp, -2.12138732_wp, & - -2.18046767_wp, -1.75456852_wp, -1.12339189_wp, -3.15823181_wp, -11.51304700_wp, & - -8.48214683_wp, -0.96377586_wp, -4.71758740_wp, -3.96195564_wp, -3.25235539_wp, & - -4.25090608_wp, 11.72813237_wp, -2.93692419_wp, -2.27594560_wp, -3.20377442_wp, & - -2.84557745_wp, -1.91982651_wp, -2.12565731_wp, -1.90575550_wp, -2.14756475_wp, & - -1.12661545_wp, -2.89872165_wp, -14.21180242_wp, -12.50073307_wp, -0.67283455_wp, & - -4.46109248_wp, -1.31690517_wp, -0.48648552_wp, -2.87326423_wp, -1.54670989_wp, & - -2.25707368_wp, -1.87962944_wp, -1.82759150_wp, -3.27425251_wp, -1.68567086_wp, & - -1.76388308_wp, -1.88994693_wp, -2.42902223_wp, -1.15015663_wp, -3.97829738_wp, & - -5.23650612_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -2.98359575_wp, -3.84563209_wp, 2.18936608_wp, -0.27925163_wp, & - -1.53465006_wp, -1.81003938_wp, -1.02777507_wp, -1.35205765_wp, -1.74570863_wp, & - -1.99396656_wp, -1.09327845_wp, -0.99245256_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.63912101_wp, 1.16630087_wp, 1.04007128_wp, 1.03613975_wp, 0.86729762_wp, & - 0.76782622_wp, 0.30000000_wp, 0.30000000_wp, 0.65970868_wp, 0.30000000_wp, & - 0.30000000_wp, 0.81676755_wp, 0.99197622_wp, 0.88432057_wp, 0.79161164_wp, & - 0.61226098_wp, 0.82423955_wp, 0.04554288_wp, 0.62942826_wp, 1.22772112_wp, & - 0.92834987_wp, 0.95381415_wp, 1.17213468_wp, 1.15120162_wp, 1.25679242_wp, & - 1.14671566_wp, 0.93640039_wp, 0.98378169_wp, 0.91000100_wp, 0.30000000_wp, & - 0.49296618_wp, 0.82587897_wp, 1.12009091_wp, 1.00898587_wp, 0.87881229_wp, & - 0.30000000_wp, 0.30000000_wp, 1.21642482_wp, 1.34596356_wp, 1.06932507_wp, & - 1.08548808_wp, 0.51877682_wp, 1.23756203_wp, 1.14488074_wp, 1.07427574_wp, & - 0.80864066_wp, 0.90315042_wp, 0.30000000_wp, 0.85786546_wp, 0.85005906_wp, & - 1.02879419_wp, 0.62517667_wp, 1.56578887_wp, 1.09063077_wp, 1.02382805_wp, & - 0.42880814_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.03576100_wp, 1.10910004_wp, 0.65662351_wp, 0.78827274_wp, & - 1.46701668_wp, 1.06794750_wp, 0.51805340_wp, 1.02523660_wp, 1.21701648_wp, & - 0.82604215_wp, 0.87534413_wp, 0.42017151_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 5.22816338_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_dmso = gbsa_parameter ( & - 46.68000000_wp, & - 78.13000000_wp, & - 1.10000000_wp, & - 1.79272757_wp, & - 1.49215217_wp, & - 4.51473868_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.38664253_wp, -0.23793625_wp, -6.03843971_wp, -13.22919070_wp, -2.22701589_wp, & - -2.38738228_wp, -2.90820463_wp, -2.31874520_wp, -0.99639634_wp, -0.26161245_wp, & - -3.82454484_wp, -2.64362668_wp, -1.86876630_wp, 0.19339626_wp, -1.87968108_wp, & - -2.02769642_wp, -1.62247140_wp, -1.24077419_wp, -3.03583284_wp, -6.49296876_wp, & - -6.09881747_wp, -4.58817578_wp, -4.82700240_wp, -4.20180767_wp, -1.98834227_wp, & - 2.87126034_wp, 16.64033536_wp, -1.97960055_wp, -1.81744327_wp, -3.58357716_wp, & - -2.65452713_wp, -1.73348397_wp, -2.12848796_wp, -1.67987360_wp, -2.33227071_wp, & - -1.19822635_wp, -3.15766157_wp, -7.38729953_wp, -8.04591955_wp, -0.68974293_wp, & - -4.34602557_wp, -4.57828188_wp, 2.79315217_wp, -3.00760331_wp, -1.44232566_wp, & - -1.91915984_wp, -2.11409085_wp, -2.80634213_wp, -3.03358640_wp, -1.49292716_wp, & - -1.73235161_wp, -1.97756737_wp, -2.73254858_wp, -1.15534479_wp, -2.97559221_wp, & - -6.39036337_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -2.96470778_wp, -3.31841657_wp, 3.53259054_wp, 0.43466852_wp, & - -0.63758586_wp, -1.93676931_wp, -0.88498933_wp, -1.17566028_wp, -2.52788484_wp, & - -2.02962235_wp, -0.74677606_wp, -1.23774498_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 1.15182062_wp, 0.36346925_wp, 0.80891240_wp, 0.79863748_wp, & - 0.84683070_wp, 0.30000000_wp, 0.30000000_wp, 0.79523149_wp, 0.30000000_wp, & - 0.30000000_wp, 1.11733780_wp, 0.68855764_wp, 0.85275203_wp, 0.64999526_wp, & - 0.94531218_wp, 0.71461583_wp, 0.06447625_wp, 0.30000000_wp, 0.30000000_wp, & - 1.04052720_wp, 1.06355128_wp, 1.19997332_wp, 1.37553047_wp, 1.12749336_wp, & - 1.44031207_wp, 0.73244215_wp, 0.91336675_wp, 0.55665998_wp, 0.30000000_wp, & - 1.00566608_wp, 0.86585707_wp, 0.92570177_wp, 1.19682566_wp, 0.70301713_wp, & - 1.22450147_wp, 0.30000000_wp, 0.30000000_wp, 1.27558039_wp, 0.86739237_wp, & - 1.21827824_wp, 1.31824236_wp, 1.28151078_wp, 1.34103395_wp, 1.15206036_wp, & - 0.53212940_wp, 0.95490440_wp, 0.30000000_wp, 0.86177123_wp, 0.64518231_wp, & - 0.87758629_wp, 0.30000000_wp, 0.58562896_wp, 1.15408952_wp, 0.30000000_wp, & - 0.97793465_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.29747497_wp, 1.05674546_wp, 1.13719614_wp, 1.07832899_wp, & - 1.28825126_wp, 1.22762234_wp, 0.57649023_wp, 1.01284711_wp, 0.80000000_wp, & - 0.81705969_wp, 0.98935435_wp, 0.47102566_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 8.48193404_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfnff_alpb_dmso = gbsa_parameter ( & - 46.68000000_wp, & - 78.13000000_wp, & - 1.10000000_wp, & - 2.04039893_wp, & - 1.39110820_wp, & - 4.28480111_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.42468553_wp, -0.22616991_wp, -6.91261462_wp, -15.07213151_wp, -2.37541199_wp, & - -2.47012323_wp, -3.24055007_wp, -3.21130564_wp, -0.60512669_wp, -0.28466120_wp, & - -5.19600639_wp, -2.90840282_wp, -2.23617735_wp, -0.46191998_wp, -1.86305492_wp, & - -2.30396728_wp, -1.76664909_wp, -1.64673055_wp, -4.06929751_wp, -6.55217869_wp, & - -6.66626083_wp, -5.98285176_wp, -5.44012500_wp, -3.53782706_wp, -1.32092437_wp, & - -2.79533935_wp, 22.72548724_wp, -2.22906722_wp, -2.59896225_wp, -3.90272664_wp, & - -2.56985379_wp, -1.76403108_wp, -2.17510016_wp, -1.96653132_wp, -2.28707513_wp, & - -1.32591813_wp, -3.67704127_wp, -9.02698319_wp, -8.50517008_wp, -3.24613480_wp, & - -3.89703055_wp, -4.72028170_wp, 7.57722618_wp, -1.59270519_wp, -0.85827362_wp, & - -2.69978490_wp, -2.24803010_wp, -3.21280262_wp, -3.43618299_wp, -1.56986417_wp, & - -1.81696786_wp, -2.14860861_wp, -2.41334598_wp, -1.15882122_wp, -3.79052946_wp, & - -6.80155332_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -5.20139876_wp, -3.66290639_wp, 1.88467424_wp, 3.90444396_wp, & - 0.41729834_wp, -1.57273587_wp, -1.24333342_wp, -1.36939738_wp, -2.30485676_wp, & - -2.32099969_wp, -0.98847150_wp, -2.07238788_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 0.37190565_wp, 0.30000000_wp, 0.30000000_wp, 1.02440615_wp, & - 0.90251882_wp, 0.33788500_wp, 0.30000000_wp, 0.45502098_wp, 0.30000000_wp, & - 0.30000000_wp, 1.17259459_wp, 1.03335419_wp, 0.30000000_wp, 0.23506254_wp, & - 0.88332787_wp, 0.74104980_wp, 0.30000000_wp, 0.30000000_wp, 1.63193085_wp, & - 0.98330602_wp, 1.17314734_wp, 1.21997287_wp, 1.36408120_wp, 1.28646428_wp, & - 1.40100327_wp, 1.36206728_wp, 1.60624699_wp, 0.30000000_wp, 0.30000000_wp, & - 0.37862014_wp, 0.73843899_wp, 0.92679103_wp, 1.13280254_wp, 1.71505594_wp, & - 0.44508125_wp, 0.30000000_wp, 0.30000000_wp, 0.98716016_wp, 1.03639490_wp, & - 1.35634190_wp, 1.23925769_wp, 1.38557672_wp, 1.52557151_wp, 1.12099852_wp, & - 1.07045840_wp, 0.30000000_wp, 0.30000000_wp, 0.89114964_wp, 0.64075763_wp, & - 0.96470411_wp, 0.76783543_wp, 1.57755150_wp, 1.27851211_wp, 0.30000000_wp, & - 0.05191524_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.25816716_wp, 1.28581908_wp, 1.17423555_wp, 1.18613979_wp, & - 1.35159745_wp, 1.07892658_wp, 0.36343168_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.15030652_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 8.00056494_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_ethanol.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_ethanol.fh deleted file mode 100644 index 7ae34b0..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_ethanol.fh +++ /dev/null @@ -1,199 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_ethanol = gbsa_parameter ( & - 25.30000000_wp, & - 46.07000000_wp, & - 0.78930000_wp, & - 1.66355192_wp, & - 0.84162430_wp, & - 2.49092568_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.07918111_wp, -0.13992803_wp, -2.41763221_wp, -15.91525077_wp, -2.00800006_wp, & - -2.26928155_wp, -1.93486916_wp, 0.66501338_wp, 0.03098644_wp, -0.17543137_wp, & - -7.72113272_wp, -2.80391046_wp, -1.82238093_wp, 0.54005819_wp, -2.17952910_wp, & - -1.85328528_wp, -1.32292565_wp, -1.09866017_wp, -1.58921466_wp, -8.54462745_wp, & - -4.84076119_wp, 0.00000000_wp, 4.75449922_wp, 0.57071456_wp, -2.80998730_wp, & - -3.69583785_wp, 14.78202371_wp, -2.38383366_wp, -1.52220970_wp, -2.73403426_wp, & - -2.68246039_wp, -2.46968204_wp, -2.06096714_wp, -1.69837658_wp, -1.95327569_wp, & - -1.04209843_wp, -4.62202053_wp, -10.64365366_wp, -6.14635353_wp, 5.14183330_wp, & - 3.68351044_wp, 4.36462388_wp, 2.03038746_wp, -1.77979116_wp, 3.81609220_wp, & - -1.75787982_wp, -1.44825383_wp, -1.09034390_wp, -3.21629033_wp, -1.94185995_wp, & - -1.72402911_wp, -2.04847777_wp, -2.43417155_wp, -0.94414988_wp, -1.92159843_wp, & - -5.55035442_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 1.13053565_wp, 1.32260745_wp, 12.15167798_wp, 8.65247787_wp, & - -0.85608019_wp, 0.37783661_wp, -0.79776655_wp, -0.94457344_wp, -0.80722436_wp, & - -1.73579083_wp, -0.71428677_wp, -0.28132148_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.80000000_wp, 1.61725784_wp, 0.29966333_wp, 0.76044793_wp, 1.15348605_wp, & - 0.72502855_wp, 0.80000000_wp, 0.30000000_wp, 0.53221910_wp, 1.41738739_wp, & - 0.30000000_wp, 1.19942254_wp, 0.94273711_wp, 0.93521379_wp, 0.80000000_wp, & - 0.80000000_wp, 0.63886637_wp, 1.30521205_wp, 0.30000000_wp, 1.17708126_wp, & - 0.30000000_wp, 0.00000000_wp, 1.13777305_wp, 1.28259307_wp, 1.30002514_wp, & - 1.23337598_wp, 1.15763361_wp, 1.16873433_wp, 0.93923715_wp, 1.20164548_wp, & - 0.85105673_wp, 0.98191509_wp, 0.74069425_wp, 1.24092089_wp, 0.32387901_wp, & - 0.64998873_wp, 0.30000000_wp, 1.09799461_wp, 1.15337987_wp, 1.08496501_wp, & - 1.03007782_wp, 0.90838265_wp, 1.28251816_wp, 1.25673441_wp, 1.13009239_wp, & - 1.07894009_wp, 1.00100419_wp, 0.87725396_wp, 0.85920448_wp, 1.18080575_wp, & - 1.04702878_wp, 0.92246890_wp, 0.56310810_wp, 0.76744494_wp, 0.98279555_wp, & - 0.72516058_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.91963976_wp, 0.98780522_wp, 1.24057349_wp, 0.23806246_wp, & - 1.16676393_wp, 1.17308179_wp, 1.12367653_wp, 1.11208648_wp, 1.26422019_wp, & - 0.73651973_wp, 0.90677227_wp, 0.75644560_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 5.90220718_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - -2.47176078_wp, 1.71400051_wp, 0.41818064_wp, -5.15344826_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.60807148_wp, & - 3.19075065_wp, 1.90092818_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_ethanol = gbsa_parameter ( & - 25.30000000_wp, & - 46.07000000_wp, & - 0.78930000_wp, & - 1.62446646_wp, & - 0.91279578_wp, & - 2.14060025_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.25218220_wp, -0.13897627_wp, -0.86743826_wp, -1.81320472_wp, -2.27731021_wp, & - -2.39031618_wp, -2.47198050_wp, -0.08505090_wp, 0.08097631_wp, -0.17916016_wp, & - -7.72113272_wp, -1.03737823_wp, -1.88138258_wp, 0.51149221_wp, -1.84167649_wp, & - -1.69336780_wp, -1.26036493_wp, -0.65422551_wp, -1.58921466_wp, -9.11059797_wp, & - -7.22982390_wp, -4.61868820_wp, -4.57645783_wp, -2.67385778_wp, -2.93711233_wp, & - 2.01257589_wp, 9.74833738_wp, -1.24821122_wp, -1.74669202_wp, -0.33760131_wp, & - -2.78116024_wp, -1.74297664_wp, -2.01121412_wp, -1.39066829_wp, -1.61519239_wp, & - -1.26500230_wp, -4.62202053_wp, -11.17395333_wp, -8.32584947_wp, 0.87582141_wp, & - -5.16854115_wp, -2.71195928_wp, -2.90742248_wp, -3.41807262_wp, -1.34857246_wp, & - -1.00979441_wp, -2.06679863_wp, -1.97683363_wp, -3.18881568_wp, -1.54608577_wp, & - -1.87562748_wp, -2.09978128_wp, -2.25403543_wp, -0.98014403_wp, -1.99502357_wp, & - -5.98891556_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -2.77351612_wp, -4.04830880_wp, 4.11271145_wp, -3.49989324_wp, & - -1.43077966_wp, -2.13182301_wp, -0.72044902_wp, -0.93399195_wp, -2.51417568_wp, & - -1.84648806_wp, -0.95977914_wp, -0.55418129_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.67300950_wp, 1.48082514_wp, 0.30000000_wp, 0.30000000_wp, 0.93890156_wp, & - 0.66599452_wp, 0.64141786_wp, 0.30000000_wp, 0.58410696_wp, 0.10806216_wp, & - 0.30000000_wp, 0.30000000_wp, 0.69868374_wp, 0.88202513_wp, 0.56538613_wp, & - 0.30000000_wp, 0.67076347_wp, 0.30000000_wp, 0.30000000_wp, 1.06221632_wp, & - 1.03845566_wp, 1.03686698_wp, 1.18601149_wp, 1.14819850_wp, 1.19382065_wp, & - 1.27807253_wp, 1.10136260_wp, 1.10327617_wp, 1.00338308_wp, 0.30000000_wp, & - 1.13425281_wp, 0.75272852_wp, 1.12004575_wp, 1.00444769_wp, 0.61819443_wp, & - 1.02837404_wp, 0.30000000_wp, 1.01897022_wp, 1.40172230_wp, 0.50606322_wp, & - 1.23472719_wp, 0.01428596_wp, 1.30913755_wp, 1.40802475_wp, 1.24326656_wp, & - 1.22477940_wp, 1.27877712_wp, 0.67969962_wp, 0.81985787_wp, 0.30000000_wp, & - 0.52373132_wp, 0.02799162_wp, 1.47551118_wp, 0.91807593_wp, 0.30000000_wp, & - 0.03606160_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.25539355_wp, 1.09526296_wp, 0.79240070_wp, 1.27346989_wp, & - 1.22445252_wp, 1.41515774_wp, 1.17588727_wp, 1.08983202_wp, 0.82623981_wp, & - 0.56362162_wp, 0.77451211_wp, 0.56368506_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 6.42795353_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 2.17349835_wp, 2.61707358_wp, 0.46312477_wp, 0.01355631_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.78593962_wp, & - 0.10540762_wp, 0.06513631_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfnff_alpb_ethanol = gbsa_parameter ( & - 25.30000000_wp, & - 46.07000000_wp, & - 0.78930000_wp, & - 1.75204849_wp, & - 0.88040441_wp, & - 2.15596447_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.23783222_wp, -0.13967914_wp, -0.86743826_wp, -1.81320472_wp, -2.45737167_wp, & - -2.33887244_wp, -2.32081222_wp, -0.31225583_wp, 0.04564715_wp, -0.20801798_wp, & - -7.72113272_wp, -3.15144540_wp, -2.21101692_wp, 0.00554847_wp, -1.80181475_wp, & - -1.93454752_wp, -1.48165136_wp, -0.65422551_wp, -1.60055380_wp, -9.47961752_wp, & - -8.14702021_wp, -8.02267523_wp, -5.17667268_wp, -4.77885078_wp, -1.73690443_wp, & - -2.92454645_wp, 15.87218642_wp, -2.52282269_wp, -1.74937028_wp, -0.33760131_wp, & - -2.83209240_wp, -2.03669007_wp, -2.13394813_wp, -1.85021254_wp, -2.03070020_wp, & - -1.51080052_wp, -4.61948507_wp, -2.47115779_wp, -8.03360947_wp, -2.50924940_wp, & - -4.80958569_wp, -3.69139419_wp, 9.55881448_wp, -0.23125346_wp, -0.04705460_wp, & - -2.39068830_wp, -2.03046057_wp, -1.70945547_wp, -3.67034908_wp, -1.54608577_wp, & - -2.08860431_wp, -2.27708515_wp, -2.35757143_wp, -0.98153767_wp, -1.99502357_wp, & - 0.08405287_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -5.22685175_wp, -4.34718365_wp, 4.75353782_wp, -1.45859823_wp, & - 0.74405567_wp, -0.95577100_wp, -0.97490110_wp, -0.90819556_wp, -1.67842058_wp, & - -0.74947739_wp, -0.54235865_wp, -0.20723425_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.66447265_wp, 1.55103075_wp, 0.30000000_wp, 0.30000000_wp, 1.12953938_wp, & - 0.77808878_wp, 0.59364168_wp, 0.30000000_wp, 0.30000000_wp, 0.99010784_wp, & - 0.30000000_wp, 1.10571842_wp, 1.04441657_wp, 0.60105591_wp, 0.66899042_wp, & - 0.30000000_wp, 0.80000000_wp, 0.30000000_wp, 0.14150775_wp, 0.62102085_wp, & - 1.03216981_wp, 1.00355000_wp, 1.22056147_wp, 1.43201614_wp, 1.61416857_wp, & - 1.64405897_wp, 1.68301378_wp, 1.24010640_wp, 0.30000000_wp, 0.30000000_wp, & - 0.75023664_wp, 0.72026742_wp, 0.71875916_wp, 1.02400174_wp, 1.69923729_wp, & - 0.37534181_wp, 0.10796870_wp, 0.30000000_wp, 1.00060680_wp, 0.94999816_wp, & - 1.38245538_wp, 1.51406657_wp, 1.67616805_wp, 1.74124705_wp, 1.35418245_wp, & - 0.52842769_wp, 1.33135094_wp, 0.30000000_wp, 0.83022616_wp, 0.30000000_wp, & - 1.06732509_wp, 0.53761011_wp, 1.34877834_wp, 1.09746532_wp, 0.30000000_wp, & - 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.34658093_wp, 1.34342966_wp, 1.41068682_wp, 1.26085012_wp, & - 1.51913878_wp, 1.22174901_wp, 0.57318938_wp, 0.37524163_wp, 0.98555286_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 6.44974704_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 3.52832396_wp, 2.82581671_wp, 1.10779084_wp, 0.14915389_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.95647321_wp, & - 0.49439619_wp, 0.07261108_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) - diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_ether.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_ether.fh deleted file mode 100644 index 43610e9..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_ether.fh +++ /dev/null @@ -1,198 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_ether = gbsa_parameter ( & - 4.33000000_wp, & - 74.12000000_wp, & - 0.71300000_wp, & - 1.82443855_wp, & - 3.36369436_wp, & - 8.54631169_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -0.91431436_wp, -0.58070892_wp, -1.52894511_wp, -5.13964949_wp, -1.51155081_wp, & - -1.65094083_wp, -0.86770855_wp, -0.47875612_wp, -0.81842199_wp, -0.56077855_wp, & - -2.01087639_wp, -1.46417271_wp, -1.44160960_wp, -0.22133339_wp, -1.51165563_wp, & - -1.41356390_wp, -1.24966798_wp, -1.15937991_wp, -2.04449408_wp, -8.52481276_wp, & - -6.09973213_wp, -0.83300372_wp, -2.13677627_wp, -2.00032395_wp, -2.49485301_wp, & - -2.18923921_wp, -7.92805966_wp, -1.81936454_wp, -1.54709136_wp, -1.58027459_wp, & - -2.15529089_wp, -1.50310029_wp, -1.44273512_wp, -1.35854625_wp, -1.38240864_wp, & - -1.13733806_wp, -1.87748269_wp, 3.66744035_wp, -9.37277903_wp, -0.71244547_wp, & - -1.39083996_wp, -1.69200401_wp, -3.49284099_wp, -1.87725575_wp, -1.25316197_wp, & - -1.51879841_wp, -1.30827817_wp, 0.41548750_wp, -1.85302923_wp, -1.45405236_wp, & - -1.29314404_wp, -1.46017089_wp, -1.50994513_wp, -1.19304603_wp, 0.05225103_wp, & - -2.27952934_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -1.75396736_wp, -1.43055920_wp, -3.61412253_wp, -4.27709186_wp, & - -1.27873191_wp, -1.28848208_wp, -1.02544571_wp, -1.11258504_wp, -1.27374000_wp, & - -1.24119862_wp, -0.81613669_wp, -1.02111057_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.74870707_wp, 0.30000000_wp, 1.50346221_wp, 1.25842073_wp, 0.94123538_wp, & - 0.62240483_wp, 0.30000000_wp, 0.41567855_wp, 0.77214959_wp, 0.30000000_wp, & - 0.30000000_wp, 1.00765310_wp, 0.98776004_wp, 0.87666489_wp, 0.82067754_wp, & - 0.30000000_wp, 0.86669162_wp, 0.30000000_wp, 0.78690695_wp, 1.35949726_wp, & - 1.09613845_wp, 1.00454344_wp, 1.23082729_wp, 0.95069679_wp, 1.25209211_wp, & - 1.03142715_wp, 1.10919724_wp, 0.97265468_wp, 0.93300148_wp, 0.30000000_wp, & - 0.58773754_wp, 0.67581250_wp, 1.16594391_wp, 0.94868958_wp, 1.70884591_wp, & - 0.30000000_wp, 1.20561190_wp, 1.61905293_wp, 1.39362627_wp, 1.26746822_wp, & - 1.09635715_wp, 0.62972096_wp, 1.13592599_wp, 1.02172561_wp, 0.91315972_wp, & - 0.66125476_wp, 0.04852753_wp, 1.58650015_wp, 0.81911561_wp, 1.18140120_wp, & - 1.08148873_wp, 0.30000000_wp, 1.57746664_wp, 1.11333102_wp, 1.72761229_wp, & - 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.24727515_wp, 1.02210176_wp, 0.84106557_wp, 0.79525400_wp, & - 1.02758654_wp, 0.83535575_wp, 0.06193258_wp, 1.23733152_wp, 0.79815890_wp, & - 1.10116399_wp, 0.96000967_wp, 1.11335302_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 6.85606255_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_ether = gbsa_parameter ( & - 4.33000000_wp, & - 74.12000000_wp, & - 0.71300000_wp, & - 1.58465468_wp, & - 1.14930964_wp, & - 3.10832901_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.37103872_wp, -0.41977745_wp, -3.69586174_wp, -11.61278609_wp, -2.40421376_wp, & - -2.42446747_wp, -2.00586580_wp, -0.87351482_wp, -0.42023641_wp, -0.46118972_wp, & - -2.98655641_wp, -2.44766523_wp, -1.72431597_wp, 0.22255920_wp, -2.24449155_wp, & - -2.06128996_wp, -1.61171641_wp, -1.41599498_wp, -3.24984604_wp, -4.21734547_wp, & - -4.59486463_wp, -3.61337416_wp, -4.20015559_wp, -3.44971035_wp, -2.53825202_wp, & - 2.54721106_wp, -1.74362570_wp, -1.53793503_wp, -2.00296184_wp, -3.02669579_wp, & - -2.56020451_wp, -2.12420203_wp, -2.20339162_wp, -1.67875918_wp, -2.12984787_wp, & - -1.40156757_wp, -2.89780651_wp, -5.31327909_wp, -6.57325469_wp, 0.33434000_wp, & - -3.84490382_wp, -2.74384260_wp, -2.79468289_wp, -2.81191075_wp, -1.66841518_wp, & - -1.90612170_wp, -2.19547580_wp, -2.05732619_wp, -2.72176429_wp, -1.80202693_wp, & - -1.92324306_wp, -2.09793839_wp, -2.63669739_wp, -1.23868974_wp, -2.31036608_wp, & - -4.36607834_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -2.03725494_wp, -2.67608710_wp, 3.20814838_wp, -2.65692482_wp, & - -1.22214666_wp, -2.15626456_wp, -1.05683034_wp, -1.23143100_wp, -2.32551963_wp, & - -1.66013720_wp, -1.04271426_wp, -1.14802293_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.85545181_wp, 1.26078863_wp, 1.44092061_wp, 0.46761613_wp, 0.91673162_wp, & - 0.02464722_wp, 0.34310332_wp, 0.30000000_wp, 0.85470383_wp, 0.30000000_wp, & - 0.30000000_wp, 1.00408544_wp, 1.02412550_wp, 0.89056740_wp, 0.44358004_wp, & - 0.85825998_wp, 0.84280882_wp, 1.03427028_wp, 1.27691271_wp, 1.34442198_wp, & - 1.03159986_wp, 1.07670987_wp, 1.35114132_wp, 1.21955226_wp, 1.27263052_wp, & - 1.54570751_wp, 1.07348117_wp, 1.04116392_wp, 0.97593637_wp, 0.07266388_wp, & - 1.13433161_wp, 0.75819466_wp, 1.12659303_wp, 1.08552585_wp, 0.39180649_wp, & - 1.33367354_wp, 1.23210461_wp, 1.25112664_wp, 1.36363262_wp, 0.87729504_wp, & - 1.37232120_wp, 0.56546146_wp, 1.43209178_wp, 1.56196204_wp, 1.29955995_wp, & - 1.14954036_wp, 1.27260356_wp, 1.51423549_wp, 0.83495527_wp, 0.61288562_wp, & - 0.64530264_wp, 0.24151854_wp, 0.30000000_wp, 1.14775060_wp, 1.14084866_wp, & - 0.93117727_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.33413719_wp, 1.17474693_wp, 0.89109996_wp, 1.14121649_wp, & - 1.45473344_wp, 1.42630812_wp, 1.10052032_wp, 1.08765113_wp, 0.80000000_wp, & - 1.16676059_wp, 0.99157401_wp, 1.13438161_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 7.09710513_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfnff_alpb_ether = gbsa_parameter ( & - 4.33000000_wp, & - 74.12000000_wp, & - 0.71300000_wp, & - 1.80918580_wp, & - 1.34053405_wp, & - 4.25652946_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.49603949_wp, -0.51209391_wp, -4.66736052_wp, -11.75399249_wp, -2.48266387_wp, & - -2.42697306_wp, -2.42129575_wp, -2.22069774_wp, -0.53575916_wp, -0.56389754_wp, & - -4.02934668_wp, -2.56480314_wp, -2.22184100_wp, -0.64231832_wp, -2.12534131_wp, & - -2.26756052_wp, -1.76389447_wp, -1.44572588_wp, -3.28819307_wp, -4.21455871_wp, & - -4.97319406_wp, -4.90120494_wp, -4.41887373_wp, -3.39750911_wp, -1.53029538_wp, & - -2.64305444_wp, 4.03326546_wp, -2.27427320_wp, -2.52250198_wp, -3.15336523_wp, & - -2.46313031_wp, -2.22385723_wp, -2.23967537_wp, -1.97830430_wp, -2.18140160_wp, & - -1.56911974_wp, -3.02623838_wp, -5.53976033_wp, -6.34979987_wp, -2.30903705_wp, & - -2.45872294_wp, -3.17600515_wp, 4.63106873_wp, -1.49010832_wp, -1.26828110_wp, & - -2.52375509_wp, -2.26199240_wp, 0.00000000_wp, -2.95245312_wp, -1.80902553_wp, & - -1.97734735_wp, -2.23314162_wp, -2.37456362_wp, -1.42724812_wp, -2.88205138_wp, & - -4.61064264_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -3.57410577_wp, -2.56966784_wp, 4.30412419_wp, 1.36003575_wp, & - -0.18420385_wp, -1.76547045_wp, -1.33799124_wp, -1.46052820_wp, -1.93012270_wp, & - -1.85038978_wp, -1.14611694_wp, -1.90295776_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 0.42124235_wp, 1.76432983_wp, 1.11130592_wp, 0.97604187_wp, & - 0.81654008_wp, 0.30000000_wp, 0.30000000_wp, 0.30262562_wp, 0.30000000_wp, & - 0.30000000_wp, 1.19597263_wp, 1.04873161_wp, 0.30000000_wp, 0.30000000_wp, & - 0.88254458_wp, 0.76248071_wp, 0.09216622_wp, 1.83755727_wp, 1.69660428_wp, & - 1.03705740_wp, 1.17579494_wp, 1.29627652_wp, 1.51866843_wp, 1.42211505_wp, & - 1.56690041_wp, 1.64523787_wp, 1.76922496_wp, 0.30000000_wp, 0.30000000_wp, & - 0.57596903_wp, 0.70381176_wp, 0.96541623_wp, 1.12923106_wp, 1.71866961_wp, & - 0.44888305_wp, 1.71808010_wp, 1.89398122_wp, 0.98841985_wp, 1.01090530_wp, & - 1.43521875_wp, 1.50098743_wp, 1.55641351_wp, 1.69280145_wp, 1.14527154_wp, & - 1.11704728_wp, 0.30000000_wp, 0.00000000_wp, 0.86361106_wp, 0.63316675_wp, & - 1.00323337_wp, 0.65309042_wp, 1.56940207_wp, 1.26372749_wp, 1.72620917_wp, & - 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.43989571_wp, 1.36744427_wp, 1.40792111_wp, 1.23604419_wp, & - 1.45826862_wp, 1.19358937_wp, 0.59820792_wp, 0.80000000_wp, 0.96242721_wp, & - 1.17480144_wp, 1.25118925_wp, 1.13912602_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 6.48078286_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_ethylacetate.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_ethylacetate.fh deleted file mode 100644 index 7eee76a..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_ethylacetate.fh +++ /dev/null @@ -1,198 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_ethylacetate = gbsa_parameter ( & - 6.02000000_wp, & - 72.10610000_wp, & - 0.88300000_wp, & - 1.63408166_wp, & - 0.84175508_wp, & - 3.03377369_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.39976989_wp, -0.22066839_wp, -6.97530897_wp, -14.75801739_wp, -2.79051444_wp, & - -2.59108832_wp, -1.17499634_wp, 0.13798936_wp, -0.23862039_wp, -0.24882857_wp, & - -3.66297601_wp, -2.99743375_wp, -2.38156691_wp, 0.23949435_wp, -2.63514166_wp, & - -2.56331633_wp, -2.00215448_wp, -1.25377143_wp, -3.39735586_wp, -6.45262589_wp, & - -5.52115691_wp, -3.59313979_wp, -3.81438937_wp, -2.36971439_wp, -4.00019561_wp, & - -4.57309751_wp, 9.88340512_wp, -3.32748943_wp, -2.75225207_wp, -3.49136715_wp, & - -3.24252108_wp, -2.33299892_wp, -2.53147793_wp, -2.16059101_wp, -2.47948407_wp, & - -1.29898746_wp, -2.91233863_wp, -8.16078288_wp, -9.67527276_wp, -0.29163894_wp, & - -3.36973673_wp, 0.85384618_wp, -2.69292477_wp, -2.12157401_wp, -1.90729090_wp, & - -2.83582923_wp, -2.23909408_wp, -1.25690112_wp, -3.64346092_wp, -1.85222390_wp, & - -2.18945974_wp, -2.28776141_wp, -2.90768200_wp, -0.99316729_wp, -3.23203220_wp, & - -4.80976585_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -2.90244594_wp, -3.66597154_wp, 2.83853990_wp, 0.79435987_wp, & - -1.52745373_wp, -2.22566319_wp, -1.11438384_wp, -1.52591745_wp, -1.45070276_wp, & - -2.06563400_wp, -1.13309581_wp, -0.89063564_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.72925306_wp, 1.49154613_wp, 1.03793566_wp, 0.80488005_wp, 0.87114617_wp, & - 0.74343966_wp, 0.30000000_wp, 0.30000000_wp, 0.65358663_wp, 0.01948415_wp, & - 0.14205084_wp, 0.30000000_wp, 0.99471978_wp, 0.87150586_wp, 0.79322951_wp, & - 0.51756224_wp, 0.87643218_wp, 0.82937968_wp, 0.68107762_wp, 1.38117372_wp, & - 1.03118497_wp, 1.08835081_wp, 1.17002256_wp, 1.11645367_wp, 1.31541203_wp, & - 1.16137230_wp, 0.66816646_wp, 1.00983096_wp, 1.04223439_wp, 0.30000000_wp, & - 1.11103491_wp, 0.99323666_wp, 1.15178544_wp, 0.99218570_wp, 0.94055306_wp, & - 0.96212255_wp, 0.30000000_wp, 0.30000000_wp, 0.95097273_wp, 1.12895286_wp, & - 1.07138735_wp, 0.68615840_wp, 1.26320580_wp, 1.14255472_wp, 1.08678514_wp, & - 1.04682478_wp, 0.93392573_wp, 0.54013267_wp, 0.91908441_wp, 0.83341904_wp, & - 1.03767091_wp, 0.81403804_wp, 1.52613320_wp, 1.11707123_wp, 0.99076014_wp, & - 0.39076155_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.02412753_wp, 1.06153725_wp, 0.75676094_wp, 0.80467575_wp, & - 1.15010199_wp, 1.08242025_wp, 0.64533988_wp, 1.06317896_wp, 1.03823933_wp, & - 0.81696863_wp, 0.88356875_wp, 0.55984458_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 3.15252300_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_ethylacetate = gbsa_parameter ( & - 6.02000000_wp, & - 72.10610000_wp, & - 0.88300000_wp, & - 1.64733795_wp, & - 0.50241618_wp, & - 1.51781785_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.47464227_wp, -0.10752409_wp, -6.76065469_wp, -18.22167040_wp, -2.92965152_wp, & - -2.56430588_wp, -3.40983221_wp, -1.91105293_wp, -0.01270725_wp, -0.13755626_wp, & - -4.92259034_wp, -3.60583392_wp, -2.01072681_wp, 0.23949435_wp, -2.35667752_wp, & - -2.40564101_wp, -1.92060622_wp, -1.01258184_wp, -3.26559937_wp, -6.45262589_wp, & - -5.52115691_wp, -3.59313979_wp, -6.59576807_wp, -3.13763691_wp, -0.88670591_wp, & - 1.74780192_wp, 9.88340512_wp, -0.88297167_wp, -2.44026373_wp, -4.57961109_wp, & - -3.24252108_wp, -1.88416436_wp, -2.67771231_wp, -1.81379923_wp, -1.96620377_wp, & - -1.07379349_wp, -3.22324039_wp, -8.16078288_wp, -9.67527276_wp, -1.97565069_wp, & - -7.30870212_wp, -2.99011992_wp, -0.98908968_wp, -1.86634080_wp, -1.51427958_wp, & - -2.72024442_wp, -2.63735961_wp, -3.20722817_wp, -3.50287298_wp, -1.61913490_wp, & - -2.39438994_wp, -2.35173908_wp, -2.43955645_wp, -0.73066180_wp, -3.41083482_wp, & - -6.53195023_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -1.29112956_wp, -5.25328160_wp, 2.71032461_wp, 2.41078006_wp, & - -0.69666985_wp, -2.53087586_wp, -1.11903365_wp, -1.30417534_wp, -2.65071281_wp, & - -2.26744852_wp, -1.01854238_wp, -1.52083385_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.75327067_wp, 1.48107773_wp, 0.30000000_wp, 0.72056458_wp, 0.84852207_wp, & - 0.48790277_wp, 0.30000000_wp, 0.30000000_wp, 0.68876350_wp, 0.30000000_wp, & - 1.33884934_wp, 1.06391564_wp, 1.03031025_wp, 0.87150586_wp, 0.52556850_wp, & - 0.91708861_wp, 1.08370970_wp, 0.30000000_wp, 0.30000000_wp, 1.38117372_wp, & - 1.03118497_wp, 1.08835081_wp, 1.29293858_wp, 1.45814614_wp, 1.20013819_wp, & - 1.57654044_wp, 0.66816646_wp, 0.49846436_wp, 0.89653473_wp, 0.30000000_wp, & - 1.11103491_wp, 0.68994820_wp, 1.03098261_wp, 1.00425454_wp, 0.84978396_wp, & - 1.10682104_wp, 0.30000000_wp, 0.30000000_wp, 0.95097273_wp, 0.30000000_wp, & - 1.39571242_wp, 0.63676822_wp, 1.43256971_wp, 1.46774994_wp, 1.30373035_wp, & - 1.08475178_wp, 1.27165741_wp, 1.09117135_wp, 0.84805784_wp, 0.30000000_wp, & - 0.93668467_wp, 0.70968282_wp, 0.96861202_wp, 1.02972030_wp, 1.00011722_wp, & - 0.95132992_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.44373140_wp, 1.20752219_wp, 0.23928831_wp, 0.99697589_wp, & - 1.37637072_wp, 1.32145117_wp, 0.95526657_wp, 1.03585397_wp, 0.97599615_wp, & - 0.76100333_wp, 0.98966698_wp, 0.62279966_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 4.31040661_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfnff_alpb_ethylacetate = gbsa_parameter ( & - 6.02000000_wp, & - 72.10610000_wp, & - 0.88300000_wp, & - 1.84722408_wp, & - 0.84498343_wp, & - 2.97401794_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.66318094_wp, -0.21837235_wp, -6.77401412_wp, -16.53384416_wp, -2.83325586_wp, & - -2.65916047_wp, -3.71386107_wp, -3.44196249_wp, -0.49845453_wp, -0.26372133_wp, & - -5.15519735_wp, -3.18128222_wp, -2.38266452_wp, -0.18021508_wp, -2.12004105_wp, & - -2.58549043_wp, -1.81794937_wp, -1.67800088_wp, -4.15705736_wp, -5.80491410_wp, & - -4.78402647_wp, -5.15149822_wp, -5.14453795_wp, -0.92327939_wp, -0.56884839_wp, & - -1.26914407_wp, 0.00000000_wp, -1.78153441_wp, -2.84642681_wp, -4.21917280_wp, & - -2.81265317_wp, -1.81615393_wp, -2.44688750_wp, -2.12642464_wp, -2.53604463_wp, & - -1.42675091_wp, -3.68580925_wp, -8.19189393_wp, -8.12160508_wp, -2.46463451_wp, & - -3.68056050_wp, -3.56352182_wp, 0.00000000_wp, -0.23026153_wp, 0.55101473_wp, & - -3.22272212_wp, -2.51205157_wp, -3.55364651_wp, -3.49401999_wp, -1.68710931_wp, & - -2.15264915_wp, -2.36593570_wp, -2.81498049_wp, -1.00056331_wp, -3.65805226_wp, & - -6.24065633_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -4.86319204_wp, -3.66344466_wp, 2.33964990_wp, 4.61599611_wp, & - 1.63112930_wp, -0.66811563_wp, -1.46272480_wp, -1.45482657_wp, -2.57086565_wp, & - -2.37823559_wp, -1.17213116_wp, -2.23842631_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 0.83961291_wp, 0.30000000_wp, 0.30000000_wp, 0.97933528_wp, & - 0.89235128_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & - 0.30000000_wp, 1.19842697_wp, 1.03820018_wp, 0.30000000_wp, 0.41581329_wp, & - 0.93787758_wp, 1.34028932_wp, 0.30000000_wp, 0.30000000_wp, 1.67427512_wp, & - 0.70301917_wp, 1.19313219_wp, 1.23059290_wp, 1.42212054_wp, 1.36919394_wp, & - 1.43837853_wp, 1.00000000_wp, 1.65788793_wp, 0.30000000_wp, 0.30000000_wp, & - 0.44105922_wp, 1.06834147_wp, 0.91326773_wp, 1.09557942_wp, 1.71568353_wp, & - 0.61089941_wp, 0.30000000_wp, 0.30000000_wp, 0.10095421_wp, 0.30000000_wp, & - 1.39742320_wp, 1.29722147_wp, 1.00000000_wp, 1.56247400_wp, 1.19099356_wp, & - 1.14849139_wp, 0.30000000_wp, 0.30000000_wp, 0.89882941_wp, 0.60935014_wp, & - 0.95870409_wp, 0.84347576_wp, 1.50669682_wp, 1.23876272_wp, 0.30000000_wp, & - 1.16204639_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.29705636_wp, 1.31927396_wp, 1.23155817_wp, 1.20564229_wp, & - 1.38593594_wp, 1.12633433_wp, 1.06676464_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.18835370_wp, 0.80000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 4.68093445_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_furane.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_furane.fh deleted file mode 100644 index dc7118e..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_furane.fh +++ /dev/null @@ -1,198 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_furane = gbsa_parameter ( & - 2.94000000_wp, & - 68.07000000_wp, & - 0.93600000_wp, & - 1.34358884_wp, & - 0.62641489_wp, & - 1.81646541_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.21673171_wp, -0.12772038_wp, -6.26049718_wp, -13.17758891_wp, -2.82447487_wp, & - -2.73374451_wp, -0.38515211_wp, 1.25855411_wp, 0.56169347_wp, -0.16450823_wp, & - -3.30285605_wp, -2.64178832_wp, -2.41075021_wp, 0.53703682_wp, -2.70652912_wp, & - -2.53361460_wp, -1.71849857_wp, -1.04531616_wp, -3.25052582_wp, -5.96743843_wp, & - -4.53958647_wp, -2.37519332_wp, -2.38337681_wp, 0.12379897_wp, -2.69779433_wp, & - -4.92996221_wp, -2.47431927_wp, -3.00097634_wp, -2.57096459_wp, -2.59337509_wp, & - -2.31764490_wp, -2.57395139_wp, -2.58378740_wp, -1.91219467_wp, -2.45870492_wp, & - -1.10813253_wp, -2.70007846_wp, -7.25156713_wp, -8.65094836_wp, 2.55526922_wp, & - 1.00186796_wp, 6.25662804_wp, -1.95705030_wp, -1.70605585_wp, -2.60576061_wp, & - -2.75948980_wp, -2.15939752_wp, -1.08318022_wp, -3.50041748_wp, -1.82326491_wp, & - -2.18890948_wp, -2.22894539_wp, -2.93900015_wp, -0.81694535_wp, -3.30826309_wp, & - -4.37851918_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -0.50417690_wp, -0.05363621_wp, 3.16518237_wp, 3.23666109_wp, & - -1.61715327_wp, -2.46477762_wp, -0.93687501_wp, -1.37002909_wp, -0.96685982_wp, & - -1.61594901_wp, -0.72603933_wp, -0.43128967_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.83912220_wp, 1.78812603_wp, 1.06178050_wp, 0.64676283_wp, 0.87616339_wp, & - 0.67051441_wp, 0.30000000_wp, 0.73614811_wp, 0.77969607_wp, 1.56539817_wp, & - 0.30000000_wp, 0.30000000_wp, 0.98841079_wp, 0.95474113_wp, 0.72354412_wp, & - 0.30000000_wp, 0.83314536_wp, 1.30171809_wp, 0.71339713_wp, 0.30000000_wp, & - 1.07129882_wp, 1.07814047_wp, 1.19333247_wp, 1.14261167_wp, 1.21614897_wp, & - 1.17070921_wp, 1.06281194_wp, 1.04352581_wp, 1.18389606_wp, 0.01181660_wp, & - 1.13831559_wp, 1.00150746_wp, 1.16635189_wp, 0.96129143_wp, 1.09615358_wp, & - 1.20740935_wp, 0.10699399_wp, 0.30000000_wp, 0.84196403_wp, 1.10537158_wp, & - 1.07646357_wp, 0.93411678_wp, 1.27261642_wp, 1.15997444_wp, 1.05183004_wp, & - 1.16070823_wp, 0.99217042_wp, 0.97390431_wp, 0.94329675_wp, 0.83553489_wp, & - 1.04228732_wp, 0.90913027_wp, 1.25169803_wp, 1.04258291_wp, 1.01497207_wp, & - 0.52650081_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.05033867_wp, 1.01464730_wp, 0.89499196_wp, 0.88873376_wp, & - 1.12005901_wp, 1.04773453_wp, 0.74172261_wp, 1.11001251_wp, 0.98037858_wp, & - 0.76392768_wp, 1.00384002_wp, 0.79800402_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 0.04115102_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_furane = gbsa_parameter ( & - 2.94000000_wp, & - 68.07000000_wp, & - 0.93600000_wp, & - 1.28872589_wp, & - 0.48900006_wp, & - 1.24661341_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.34331419_wp, -0.10528890_wp, -5.44529786_wp, -15.64566091_wp, -2.89065815_wp, & - -2.76752119_wp, -2.95774936_wp, -0.18194139_wp, 0.38260590_wp, -0.13731173_wp, & - -4.40895349_wp, -2.96664573_wp, -1.81939300_wp, 0.53703682_wp, -2.46510797_wp, & - -2.34661217_wp, -1.68263052_wp, -0.94180070_wp, -2.67597579_wp, -5.96743843_wp, & - -4.53958647_wp, -2.37519332_wp, -6.48695622_wp, -0.95637608_wp, -2.33324934_wp, & - -2.11005655_wp, -2.47431927_wp, -0.70122124_wp, -2.32818118_wp, -3.63711001_wp, & - -3.18443664_wp, -1.82164033_wp, -2.55821661_wp, -1.49033789_wp, -2.04893421_wp, & - -1.01036070_wp, -3.03695448_wp, -7.25156713_wp, -8.65094836_wp, 0.90539857_wp, & - -6.82658746_wp, -1.04614201_wp, -2.12328069_wp, -3.12626442_wp, -3.89828505_wp, & - -1.83026210_wp, -2.52136489_wp, -2.35134609_wp, -3.50011757_wp, -1.57550664_wp, & - -2.38268715_wp, -2.34460162_wp, -2.47225415_wp, -0.73527495_wp, -3.02936007_wp, & - -5.70415926_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -0.41590025_wp, -4.60920960_wp, 1.37287726_wp, -3.03161593_wp, & - -2.77466931_wp, -3.98630896_wp, -1.12315108_wp, -1.14369672_wp, -2.43237503_wp, & - -1.70071275_wp, -1.00202900_wp, -0.58455271_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.58301411_wp, 1.81350872_wp, 0.75206698_wp, 0.61619223_wp, 0.86799156_wp, & - 0.23981977_wp, 0.30000000_wp, 0.86919153_wp, 0.87791119_wp, 1.26285484_wp, & - 1.42990107_wp, 1.00546613_wp, 0.92998604_wp, 0.95474113_wp, 0.30000000_wp, & - 0.66201697_wp, 1.13833490_wp, 1.05845403_wp, 0.30000000_wp, 0.30000000_wp, & - 1.07129882_wp, 1.07814047_wp, 1.24208512_wp, 1.01436759_wp, 1.20260572_wp, & - 1.56541659_wp, 1.06281194_wp, 0.76863040_wp, 1.06281844_wp, 0.63675905_wp, & - 1.15958898_wp, 0.75122278_wp, 1.11516041_wp, 0.81956508_wp, 0.84910390_wp, & - 1.19791276_wp, 0.30000000_wp, 0.30000000_wp, 0.84196403_wp, 0.30000000_wp, & - 1.23531583_wp, 0.46887795_wp, 1.14991646_wp, 1.47823465_wp, 1.30663546_wp, & - 1.24692545_wp, 1.03605678_wp, 0.81294699_wp, 0.89306108_wp, 0.30000000_wp, & - 1.03252233_wp, 0.86195584_wp, 0.73022054_wp, 0.91170779_wp, 0.99759987_wp, & - 0.87098751_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.49296628_wp, 1.07474522_wp, 0.51977584_wp, 1.27241266_wp, & - 1.41683942_wp, 1.19581174_wp, 1.14400185_wp, 1.02974405_wp, 0.81932870_wp, & - 0.61068641_wp, 1.01652783_wp, 0.73329767_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 0.33594644_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfnff_alpb_furane = gbsa_parameter ( & - 2.94000000_wp, & - 68.07000000_wp, & - 0.93600000_wp, & - 1.34735419_wp, & - 0.51354050_wp, & - 1.21982591_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.26063739_wp, -0.10320590_wp, -6.38342156_wp, -16.73395773_wp, -2.91566274_wp, & - -2.68150853_wp, -2.89777580_wp, -0.29783243_wp, 0.59642444_wp, -0.14011410_wp, & - -4.92020183_wp, -3.29465855_wp, -2.53109006_wp, -0.11151128_wp, -2.13956351_wp, & - -2.59540679_wp, -1.65835402_wp, -1.23227409_wp, -4.19617978_wp, -6.43377711_wp, & - -3.15405656_wp, -6.41736239_wp, -6.73124903_wp, -2.67229247_wp, 0.63376165_wp, & - -5.55481847_wp, 0.00000000_wp, -3.16307765_wp, -2.69850817_wp, -4.10803898_wp, & - -3.21494774_wp, -2.08049393_wp, -2.52729300_wp, -1.79391657_wp, -2.55789952_wp, & - -1.11350172_wp, -3.69988813_wp, -8.56201561_wp, -0.22509709_wp, -2.29317126_wp, & - -5.92948652_wp, 4.09346887_wp, -0.41513403_wp, -1.17288980_wp, 0.54737277_wp, & - -3.24175045_wp, -2.34923971_wp, -3.55716111_wp, -3.64773220_wp, -1.52038574_wp, & - -2.36106554_wp, -2.13285150_wp, -2.85925287_wp, -0.74869318_wp, -3.64499373_wp, & - -6.39042595_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -4.92901440_wp, -5.33301777_wp, 6.04499197_wp, -0.42966448_wp, & - 0.27907887_wp, -1.94560000_wp, -1.15092201_wp, -1.16264711_wp, -1.89970584_wp, & - -2.23137838_wp, -1.20443090_wp, -2.19321781_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.56216082_wp, 1.76243032_wp, 0.88097757_wp, 0.30000000_wp, 0.93828429_wp, & - 0.58725888_wp, 0.30000000_wp, 0.41926480_wp, 0.60121827_wp, 1.08489750_wp, & - 0.30000000_wp, 0.30000000_wp, 0.95898822_wp, 0.98840942_wp, 0.30000000_wp, & - 0.85168197_wp, 1.40319358_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & - 0.86252142_wp, 1.18407012_wp, 1.30676869_wp, 1.66099763_wp, 1.79210427_wp, & - 1.83373538_wp, 1.00000000_wp, 1.40737878_wp, 1.26003470_wp, 0.30000000_wp, & - 0.82373651_wp, 0.76189868_wp, 0.96508052_wp, 0.78182130_wp, 1.73664211_wp, & - 0.98391376_wp, 0.30000000_wp, 0.30000000_wp, 0.83715964_wp, 0.61793018_wp, & - 1.43577602_wp, 1.81084476_wp, 1.74820405_wp, 1.96258411_wp, 1.19155652_wp, & - 0.55985473_wp, 1.38062656_wp, 0.30000000_wp, 0.85497241_wp, 0.06841002_wp, & - 1.03405140_wp, 0.71189895_wp, 1.09429280_wp, 1.08712485_wp, 0.30000000_wp, & - 0.30000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 0.80000000_wp, 1.36499942_wp, 1.78289478_wp, 1.37731095_wp, & - 1.60958026_wp, 1.36195535_wp, 0.51720566_wp, 1.06401092_wp, 0.69449941_wp, & - 0.12827764_wp, 1.18902187_wp, 0.09446756_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 0.21596273_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_hexadecane.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_hexadecane.fh deleted file mode 100644 index 53b86a8..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_hexadecane.fh +++ /dev/null @@ -1,198 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_hexadecane = gbsa_parameter ( & - 1.88000000_wp, & - 86.18000000_wp, & - 0.66000000_wp, & - 1.43783499_wp, & - 0.71816979_wp, & - 2.65081288_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.20171747_wp, 0.07222973_wp, -5.41586842_wp, 2.28152747_wp, -1.91724237_wp, & - -3.09425354_wp, -0.32608704_wp, 0.57840897_wp, 0.33070364_wp, -0.10762288_wp, & - -3.97004256_wp, -2.52787132_wp, -2.26808398_wp, -1.17689515_wp, 1.07547161_wp, & - -2.89659476_wp, -1.87380848_wp, -0.97526788_wp, -1.25134080_wp, -1.35432140_wp, & - -2.07782586_wp, -0.54299058_wp, -2.27148791_wp, -3.63165149_wp, -3.20930299_wp, & - -3.13242409_wp, -9.47429597_wp, -1.97498290_wp, -2.09361632_wp, -3.47869851_wp, & - -1.86651683_wp, -1.87058380_wp, -2.72484958_wp, -1.81663346_wp, -2.17487172_wp, & - -1.03713128_wp, -1.36024110_wp, -1.87513338_wp, -7.04205120_wp, 1.15307064_wp, & - -1.21979317_wp, 0.89444316_wp, -5.80573982_wp, -0.85678943_wp, -3.14464540_wp, & - -2.90801142_wp, -2.40687505_wp, -2.16006099_wp, -2.34440852_wp, -1.48995077_wp, & - -2.56005012_wp, -2.40536841_wp, -2.29235357_wp, -1.00476658_wp, -1.28535723_wp, & - -1.04302285_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -0.37962795_wp, -1.87642945_wp, -0.31954606_wp, -4.09123341_wp, & - -2.02267854_wp, -2.73453274_wp, -2.19478082_wp, -2.28206873_wp, -1.06879331_wp, & - -2.10293703_wp, -2.30560071_wp, -1.76886638_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.68655962_wp, 1.70089765_wp, 1.07404654_wp, 0.30000000_wp, 0.67589079_wp, & - 0.88135495_wp, 0.30000000_wp, 0.58681065_wp, 0.69585771_wp, 2.08395354_wp, & - 0.84139998_wp, 0.47547402_wp, 0.96968233_wp, 0.92241460_wp, 0.77055432_wp, & - 1.35099308_wp, 0.76083542_wp, 1.63074747_wp, 0.31332033_wp, 0.30000000_wp, & - 0.98488457_wp, 1.04846793_wp, 1.08952997_wp, 1.01497312_wp, 1.09286854_wp, & - 0.93956888_wp, 1.01523578_wp, 0.55583114_wp, 0.85098314_wp, 0.30000000_wp, & - 0.78581903_wp, 0.74064254_wp, 1.19433854_wp, 0.90328243_wp, 1.00946342_wp, & - 1.15165482_wp, 0.30000000_wp, 0.30000000_wp, 0.74131939_wp, 1.28002385_wp, & - 0.90403832_wp, 0.42128188_wp, 1.09602808_wp, 1.02006292_wp, 1.01301436_wp, & - 1.02145538_wp, 1.04892495_wp, 1.28984478_wp, 0.79312500_wp, 0.97218001_wp, & - 1.06108368_wp, 0.94780057_wp, 1.56380058_wp, 0.59788318_wp, 1.12862865_wp, & - 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.79559188_wp, 0.89507986_wp, 0.91655171_wp, 1.00874631_wp, & - 0.96259067_wp, 0.99025380_wp, 0.30000000_wp, 0.87306915_wp, 1.27952358_wp, & - 0.96748907_wp, 0.96989107_wp, 0.75155994_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_hexadecane = gbsa_parameter ( & - 1.88000000_wp, & - 86.18000000_wp, & - 0.66000000_wp, & - 1.25929425_wp, & - 0.55336799_wp, & - 2.75911340_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.41302846_wp, -0.21817594_wp, -3.96046413_wp, -6.37565919_wp, -4.99798651_wp, & - -2.95180128_wp, -2.19535198_wp, -0.40316839_wp, -0.34216736_wp, -0.22904045_wp, & - -4.26653719_wp, 1.00000000_wp, -1.53810072_wp, 0.53791645_wp, 0.31766295_wp, & - -2.65615380_wp, -1.99636321_wp, -1.32626136_wp, -1.59213275_wp, -1.78922916_wp, & - -2.07782586_wp, -0.54299058_wp, -4.09491593_wp, -4.41626389_wp, 1.91772631_wp, & - -1.79675624_wp, 1.61743962_wp, 5.22134905_wp, -2.00488443_wp, -3.03173384_wp, & - -2.82289972_wp, -2.31282947_wp, -2.02622711_wp, -1.87815147_wp, -1.92922352_wp, & - -1.36093524_wp, -2.27884213_wp, -0.92152770_wp, -7.04205120_wp, -1.19076792_wp, & - -7.85868436_wp, -3.15491305_wp, 9.53387271_wp, -21.52049825_wp, -6.08919614_wp, & - 1.90117938_wp, -2.65656836_wp, -2.47211880_wp, -2.92293593_wp, -1.82469302_wp, & - -2.20543823_wp, -2.44141473_wp, -2.39889034_wp, -0.80676041_wp, -1.86448685_wp, & - -1.20279093_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -2.22589358_wp, -2.87188948_wp, -6.51431543_wp, -2.24985596_wp, & - 3.27655073_wp, -2.47752678_wp, -0.12881989_wp, -1.95683437_wp, -1.64658014_wp, & - -1.74249857_wp, -1.04977272_wp, -0.85285748_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.76479783_wp, 0.30000000_wp, 1.02085775_wp, 1.03333496_wp, 0.79334429_wp, & - 0.86233306_wp, 0.45709544_wp, 1.07579741_wp, 0.93167572_wp, 0.30000000_wp, & - 0.71084540_wp, 0.30000000_wp, 0.24092595_wp, 0.94156054_wp, 0.91957660_wp, & - 0.01642782_wp, 0.80716343_wp, 1.53628596_wp, 0.31332033_wp, 0.30000000_wp, & - 0.98257164_wp, 1.04846793_wp, 1.21052162_wp, 0.99524912_wp, 0.29999966_wp, & - 1.64151921_wp, 0.84683933_wp, 0.81594847_wp, 1.07781728_wp, 0.87088973_wp, & - 0.78581903_wp, 0.80872723_wp, 1.06348294_wp, 0.99342894_wp, 0.40057871_wp, & - 1.18569987_wp, 0.30000000_wp, 0.22796659_wp, 0.74131939_wp, 0.70936521_wp, & - 1.06800972_wp, 0.29999915_wp, 1.36418361_wp, 0.99019169_wp, 1.18248069_wp, & - 1.20939488_wp, 1.10302503_wp, 0.90747278_wp, 0.82296070_wp, 0.67425979_wp, & - 1.06945825_wp, 0.30000000_wp, 0.30000000_wp, 0.45726383_wp, 0.72521971_wp, & - 0.68105377_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.01859677_wp, 0.83518238_wp, 0.80000000_wp, 0.78019293_wp, & - 1.15244777_wp, 1.09219744_wp, 1.08008536_wp, 1.21039755_wp, 1.26722417_wp, & - 0.80209242_wp, 0.99702187_wp, 0.89177874_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfnff_alpb_hexadecane = gbsa_parameter ( & - 1.88000000_wp, & - 86.18000000_wp, & - 0.66000000_wp, & - 1.04447788_wp, & - 0.55401747_wp, & - 2.75414809_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.67526761_wp, -0.21817594_wp, -3.87953960_wp, -9.40268898_wp, -5.38224278_wp, & - -2.35673798_wp, -0.85140216_wp, -0.88522853_wp, 0.29172099_wp, -0.22904045_wp, & - -8.61465833_wp, -2.85786587_wp, -2.31273435_wp, 0.40128044_wp, -2.48167663_wp, & - -2.21542208_wp, -1.85005333_wp, -1.48164982_wp, -2.66289585_wp, -2.03492575_wp, & - -0.13138323_wp, -0.54299058_wp, -0.85126179_wp, -2.67480165_wp, -0.52064061_wp, & - -0.68971544_wp, -22.10751935_wp, -1.96753911_wp, -2.39770659_wp, -2.96245218_wp, & - -2.75950057_wp, -2.05817367_wp, -1.97343102_wp, -1.84848954_wp, -1.92922352_wp, & - -1.36093524_wp, -2.77391927_wp, -0.98365593_wp, -3.09099804_wp, -2.04029807_wp, & - -4.61335823_wp, -3.41837941_wp, 0.50830037_wp, 0.57567593_wp, -9.78027823_wp, & - 0.26939894_wp, -2.48670623_wp, -2.90049264_wp, -2.83228775_wp, -1.65287928_wp, & - -2.17996693_wp, -2.15602291_wp, -2.39889034_wp, -0.80676041_wp, -2.36814135_wp, & - -1.51272184_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -3.73546724_wp, -1.22419173_wp, -7.17195850_wp, -1.35604857_wp, & - 0.12478823_wp, -2.15371078_wp, -5.02406773_wp, -1.78063874_wp, 0.38189592_wp, & - -1.64263685_wp, -1.15238316_wp, -1.78335852_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 1.36576477_wp, 0.30000000_wp, 1.02085775_wp, 1.03333496_wp, 0.79334429_wp, & - 0.74017356_wp, 0.30000000_wp, 1.13953482_wp, 0.55675120_wp, 0.30000000_wp, & - 0.71084540_wp, 0.30000000_wp, 0.60324042_wp, 0.70648136_wp, 0.30000000_wp, & - 0.83287637_wp, 1.44675757_wp, 1.53628596_wp, 0.31332033_wp, 0.30000000_wp, & - 0.30000000_wp, 1.04846793_wp, 0.77744384_wp, 0.99524912_wp, 1.53872356_wp, & - 1.58310428_wp, 1.32542588_wp, 1.79914775_wp, 1.07781728_wp, 0.87088973_wp, & - 0.78581903_wp, 0.66003299_wp, 0.90766985_wp, 0.70417526_wp, 0.40057871_wp, & - 1.18569987_wp, 0.30000000_wp, 1.11272614_wp, 0.30000000_wp, 1.40292630_wp, & - 0.30000000_wp, 1.30569720_wp, 1.34596630_wp, 1.64907143_wp, 1.03784621_wp, & - 1.73874994_wp, 1.10302503_wp, 0.88452046_wp, 0.75582824_wp, 0.67425979_wp, & - 0.55179485_wp, 0.30000000_wp, 0.30000000_wp, 0.45726383_wp, 0.72521971_wp, & - 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.02755342_wp, 1.31495591_wp, 0.80000000_wp, 1.32240519_wp, & - 1.30490311_wp, 0.90112282_wp, 1.75422436_wp, 1.21039755_wp, 0.30000000_wp, & - 0.80209242_wp, 1.18929555_wp, 0.66367109_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_hexane.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_hexane.fh deleted file mode 100644 index 5bf9369..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_hexane.fh +++ /dev/null @@ -1,198 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_hexane = gbsa_parameter ( & - 1.88000000_wp, & - 86.18000000_wp, & - 0.66000000_wp, & - 1.47754073_wp, & - 0.50480119_wp, & - 2.61011857_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.38427142_wp, -0.26063956_wp, -4.60832539_wp, -11.08674532_wp, -3.06289298_wp, & - -2.80454461_wp, -0.50210956_wp, 0.04617546_wp, -0.02485811_wp, -0.27294453_wp, & - -2.59527832_wp, -2.51460742_wp, -2.44916425_wp, -0.22141943_wp, -3.14523737_wp, & - -2.69087373_wp, -2.07556901_wp, -1.38913592_wp, -2.68007762_wp, -2.13625487_wp, & - -2.73428054_wp, -0.54299058_wp, -2.40224908_wp, -2.08328467_wp, -2.94730922_wp, & - -3.41509866_wp, -4.94976578_wp, -3.06035068_wp, -2.79544616_wp, -2.05823991_wp, & - -2.85844419_wp, -2.84733296_wp, -2.60969630_wp, -2.04508370_wp, -2.52504043_wp, & - -1.42651836_wp, -1.95489820_wp, -1.38158995_wp, -6.07777575_wp, 0.65013001_wp, & - -0.72150329_wp, 1.68082457_wp, -2.87235646_wp, -1.80769758_wp, -2.94721167_wp, & - -2.82495027_wp, -2.52109330_wp, -1.76805588_wp, -2.96741495_wp, -2.10142601_wp, & - -2.36876809_wp, -2.36492275_wp, -2.85213861_wp, -0.85582648_wp, -1.95096808_wp, & - -1.51647289_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -1.31611577_wp, -1.59916125_wp, -0.21115875_wp, -0.09448122_wp, & - -1.24271278_wp, -2.12633097_wp, -1.28405615_wp, -1.63454643_wp, -0.97074454_wp, & - -1.64126442_wp, -1.12530416_wp, -1.14759135_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.67218560_wp, 0.30000000_wp, 1.08651563_wp, 1.00007660_wp, 0.76098862_wp, & - 0.66191739_wp, 0.30000000_wp, 0.53181745_wp, 0.67103249_wp, 0.30000000_wp, & - 0.30000000_wp, 0.30000000_wp, 0.99158935_wp, 0.91371580_wp, 0.81609674_wp, & - 0.69429549_wp, 0.96456166_wp, 1.46527954_wp, 0.63694704_wp, 0.30000000_wp, & - 0.97622525_wp, 1.04846793_wp, 1.21623580_wp, 1.18288190_wp, 1.37911326_wp, & - 1.24217206_wp, 0.98461382_wp, 0.99862074_wp, 0.97837389_wp, 0.87088973_wp, & - 0.86896213_wp, 0.87290580_wp, 0.90859396_wp, 0.84837047_wp, 1.01643867_wp, & - 0.68041385_wp, 0.30000000_wp, 0.30000000_wp, 1.26743547_wp, 1.45103987_wp, & - 1.08427955_wp, 0.88340663_wp, 1.32374800_wp, 1.22074906_wp, 1.12673313_wp, & - 1.13809701_wp, 1.06721145_wp, 0.71062419_wp, 0.85118898_wp, 0.87311692_wp, & - 1.07544977_wp, 0.67162027_wp, 1.54076610_wp, 0.55631027_wp, 1.13162891_wp, & - 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.35626685_wp, 1.04556769_wp, 0.82928116_wp, 0.94197135_wp, & - 1.19400013_wp, 1.13318136_wp, 0.00777765_wp, 1.16818580_wp, 1.26003366_wp, & - 0.75910414_wp, 0.97355145_wp, 0.65623563_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_hexane = gbsa_parameter ( & - 1.88000000_wp, & - 86.18000000_wp, & - 0.66000000_wp, & - 1.10400200_wp, & - 0.66693748_wp, & - 3.02042638_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.52102878_wp, -0.29572459_wp, -3.22402901_wp, -9.28422093_wp, -2.92454598_wp, & - -2.61044437_wp, -1.70103214_wp, -0.07571818_wp, -0.47601293_wp, -0.32203048_wp, & - -2.30502588_wp, -2.23312483_wp, -1.90407247_wp, 0.33954238_wp, -2.84448645_wp, & - -2.16182302_wp, -2.01000174_wp, -1.31362932_wp, -2.14681519_wp, -1.80787190_wp, & - -2.19811180_wp, -1.03665074_wp, -4.22573924_wp, -0.66982776_wp, -1.66668578_wp, & - -0.33282416_wp, -17.21674320_wp, -2.08441258_wp, -2.14713230_wp, -2.71400958_wp, & - -2.74969834_wp, -2.44700645_wp, -2.49105589_wp, -1.67123353_wp, -1.92922352_wp, & - -1.36228565_wp, -2.11661217_wp, -1.85566928_wp, -5.47115227_wp, 3.31129723_wp, & - -3.22204731_wp, 0.37929174_wp, -0.12147642_wp, -2.95656362_wp, -3.76018325_wp, & - -2.22228769_wp, -2.51103975_wp, -2.20345787_wp, -2.53170602_wp, -1.97666701_wp, & - -2.12863417_wp, -2.33015886_wp, -2.39889034_wp, -0.96420681_wp, -1.77296385_wp, & - -1.96187875_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 1.40973485_wp, -1.99055268_wp, 1.95951904_wp, -3.91096637_wp, & - -1.69948253_wp, -3.33070532_wp, -1.22150714_wp, -1.41239427_wp, -1.83343380_wp, & - -1.40576541_wp, -1.12763505_wp, -0.75529202_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.69492201_wp, 1.46480233_wp, 0.88266262_wp, 0.00144423_wp, 0.90227475_wp, & - 0.33834686_wp, 0.38580647_wp, 1.07977497_wp, 1.01946398_wp, 0.30000000_wp, & - 0.57684540_wp, 0.90781813_wp, 0.67929421_wp, 0.97897332_wp, 0.30000000_wp, & - 0.50372430_wp, 1.03507144_wp, 1.57196365_wp, 0.90206611_wp, 0.30000000_wp, & - 1.05593017_wp, 1.06821630_wp, 1.30187340_wp, 0.83631747_wp, 1.17331634_wp, & - 1.69903371_wp, 1.49816563_wp, 1.24499888_wp, 1.12692444_wp, 1.16527439_wp, & - 0.96261700_wp, 0.82563991_wp, 1.10554100_wp, 0.95042189_wp, 0.40057871_wp, & - 1.40007868_wp, 0.44393709_wp, 0.30000000_wp, 1.23057528_wp, 0.30000000_wp, & - 1.10084797_wp, 0.30000000_wp, 0.73933959_wp, 1.57771337_wp, 1.40159338_wp, & - 1.66948169_wp, 1.29849830_wp, 0.96226919_wp, 0.82060847_wp, 0.71404762_wp, & - 0.62364944_wp, 0.77643816_wp, 0.30000000_wp, 1.06922363_wp, 0.78943942_wp, & - 0.77872529_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.52041452_wp, 1.03401131_wp, 0.60970029_wp, 1.29146134_wp, & - 1.10022245_wp, 1.07142522_wp, 1.24845561_wp, 1.16615750_wp, 1.31600834_wp, & - 0.81779417_wp, 1.03567786_wp, 1.13705067_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfnff_alpb_hexane = gbsa_parameter ( & - 1.88000000_wp, & - 86.18000000_wp, & - 0.66000000_wp, & - 1.47754073_wp, & - 0.50480119_wp, & - 2.61011857_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.38427142_wp, -0.26063956_wp, -4.60832539_wp, -11.08674532_wp, -3.06289298_wp, & - -2.80454461_wp, -0.50210956_wp, 0.04617546_wp, -0.02485811_wp, -0.27294453_wp, & - -2.59527832_wp, -2.51460742_wp, -2.44916425_wp, -0.22141943_wp, -3.14523737_wp, & - -2.69087373_wp, -2.07556901_wp, -1.38913592_wp, -2.68007762_wp, -2.13625487_wp, & - -2.73428054_wp, -0.54299058_wp, -2.40224908_wp, -2.08328467_wp, -2.94730922_wp, & - -3.41509866_wp, -4.94976578_wp, -3.06035068_wp, -2.79544616_wp, -2.05823991_wp, & - -2.85844419_wp, -2.84733296_wp, -2.60969630_wp, -2.04508370_wp, -2.52504043_wp, & - -1.42651836_wp, -1.95489820_wp, -1.38158995_wp, -6.07777575_wp, 0.65013001_wp, & - -0.72150329_wp, 1.68082457_wp, -2.87235646_wp, -1.80769758_wp, -2.94721167_wp, & - -2.82495027_wp, -2.52109330_wp, -1.76805588_wp, -2.96741495_wp, -2.10142601_wp, & - -2.36876809_wp, -2.36492275_wp, -2.85213861_wp, -0.85582648_wp, -1.95096808_wp, & - -1.51647289_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -1.31611577_wp, -1.59916125_wp, -0.21115875_wp, -0.09448122_wp, & - -1.24271278_wp, -2.12633097_wp, -1.28405615_wp, -1.63454643_wp, -0.97074454_wp, & - -1.64126442_wp, -1.12530416_wp, -1.14759135_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.67218560_wp, 0.30000000_wp, 1.08651563_wp, 1.00007660_wp, 0.76098862_wp, & - 0.66191739_wp, 0.30000000_wp, 0.53181745_wp, 0.67103249_wp, 0.30000000_wp, & - 0.30000000_wp, 0.30000000_wp, 0.99158935_wp, 0.91371580_wp, 0.81609674_wp, & - 0.69429549_wp, 0.96456166_wp, 1.46527954_wp, 0.63694704_wp, 0.30000000_wp, & - 0.97622525_wp, 1.04846793_wp, 1.21623580_wp, 1.18288190_wp, 1.37911326_wp, & - 1.24217206_wp, 0.98461382_wp, 0.99862074_wp, 0.97837389_wp, 0.87088973_wp, & - 0.86896213_wp, 0.87290580_wp, 0.90859396_wp, 0.84837047_wp, 1.01643867_wp, & - 0.68041385_wp, 0.30000000_wp, 0.30000000_wp, 1.26743547_wp, 1.45103987_wp, & - 1.08427955_wp, 0.88340663_wp, 1.32374800_wp, 1.22074906_wp, 1.12673313_wp, & - 1.13809701_wp, 1.06721145_wp, 0.71062419_wp, 0.85118898_wp, 0.87311692_wp, & - 1.07544977_wp, 0.67162027_wp, 1.54076610_wp, 0.55631027_wp, 1.13162891_wp, & - 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.35626685_wp, 1.04556769_wp, 0.82928116_wp, 0.94197135_wp, & - 1.19400013_wp, 1.13318136_wp, 0.00777765_wp, 1.16818580_wp, 1.26003366_wp, & - 0.75910414_wp, 0.97355145_wp, 0.65623563_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_methanol.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_methanol.fh deleted file mode 100644 index c2ab85d..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_methanol.fh +++ /dev/null @@ -1,198 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_methanol = gbsa_parameter ( & - 32.70000000_wp, & - 32.04000000_wp, & - 0.79200000_wp, & - 1.72657268_wp, & - 0.92836169_wp, & - 2.74559954_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -0.95008061_wp, -0.09267148_wp, -7.94358074_wp, -18.09927003_wp, -2.46678214_wp, & - -2.54023909_wp, 0.57997190_wp, 1.71429755_wp, 0.34111432_wp, -0.10961343_wp, & - -7.72113272_wp, -1.03737823_wp, -2.13515438_wp, -0.08154529_wp, -2.25243175_wp, & - -2.12834931_wp, -1.55216311_wp, -1.03868407_wp, -1.58921466_wp, -9.30016637_wp, & - -4.84076119_wp, -2.36553124_wp, -3.08221936_wp, -1.20947719_wp, -4.82564748_wp, & - -4.66604405_wp, 9.20917778_wp, -3.08744153_wp, -2.44249062_wp, -0.33760131_wp, & - -3.03678115_wp, -2.17139391_wp, -2.24233499_wp, -1.81850864_wp, -2.14790320_wp, & - -0.79626674_wp, -4.62202053_wp, -11.11190862_wp, -5.41500463_wp, 0.07202413_wp, & - -2.86179219_wp, 0.92768096_wp, -3.38712370_wp, -2.15862476_wp, -0.83543039_wp, & - -2.23622799_wp, -1.90048977_wp, -0.61172903_wp, -3.97663055_wp, -1.90645570_wp, & - -1.94634953_wp, -2.03008235_wp, -2.55701735_wp, -0.95590770_wp, -2.08423635_wp, & - -5.92742530_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -2.64590086_wp, -3.60563245_wp, 2.74206886_wp, -0.63145557_wp, & - -1.34520518_wp, -1.28437205_wp, -0.81254030_wp, -1.22148705_wp, -1.13363276_wp, & - -1.96380402_wp, -0.98115579_wp, -0.38697505_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.71716236_wp, 1.37757562_wp, 0.93006925_wp, 0.67518475_wp, 0.86104781_wp, & - 0.69843430_wp, 0.27892079_wp, 0.12429428_wp, 0.51401622_wp, 0.30000000_wp, & - 0.30000000_wp, 0.30000000_wp, 1.00408417_wp, 0.79349318_wp, 0.73055280_wp, & - 0.59792310_wp, 0.79841429_wp, 0.49511747_wp, 0.30000000_wp, 1.11649910_wp, & - 0.30000000_wp, 0.90503047_wp, 1.18110731_wp, 1.04293618_wp, 1.14011599_wp, & - 1.09410384_wp, 0.86148983_wp, 1.03718141_wp, 1.02114160_wp, 0.30000000_wp, & - 0.90396163_wp, 0.80805946_wp, 0.85630653_wp, 1.02533569_wp, 0.94004032_wp, & - 0.30000000_wp, 0.30000000_wp, 1.03513838_wp, 0.30000000_wp, 1.17621776_wp, & - 1.04246088_wp, 0.81705653_wp, 1.17962578_wp, 1.04665449_wp, 1.01071054_wp, & - 0.91547116_wp, 0.90792530_wp, 0.50430140_wp, 0.89346164_wp, 0.77168097_wp, & - 1.05612408_wp, 0.88711023_wp, 1.23618267_wp, 1.01309528_wp, 0.97627245_wp, & - 0.52460108_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.11541788_wp, 1.04215747_wp, 0.84670300_wp, 0.74414330_wp, & - 1.02173465_wp, 0.98649037_wp, 0.66559832_wp, 1.08350437_wp, 1.26105054_wp, & - 0.61374298_wp, 0.85663736_wp, 0.36802245_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 4.21536747_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.25092503_wp, 2.74505650_wp, 1.46355149_wp, -0.30801015_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 3.21382828_wp, & - 2.85215478_wp, 2.08586405_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.10235367_wp, 2.03381074_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 2.40567409_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_methanol = gbsa_parameter ( & - 32.70000000_wp, & - 32.04000000_wp, & - 0.79200000_wp, & - 1.66003361_wp, & - 1.08058328_wp, & - 2.47547456_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.15883854_wp, -0.08489676_wp, -6.19150578_wp, -17.34818113_wp, -2.16450184_wp, & - -2.41928336_wp, -2.09250314_wp, 0.08009064_wp, 0.09231303_wp, -0.10961343_wp, & - -3.71341215_wp, -1.03737823_wp, -1.84333839_wp, 0.32165527_wp, -1.39958467_wp, & - -1.59264452_wp, -1.16811046_wp, -0.99317649_wp, -3.31190335_wp, -9.07931008_wp, & - -7.46009442_wp, -4.68809582_wp, -5.33324810_wp, -3.46147417_wp, -3.32816812_wp, & - 1.08658130_wp, 10.00917344_wp, -1.63541603_wp, -1.74976633_wp, -3.33574171_wp, & - -2.76257240_wp, -1.59630173_wp, -1.89641826_wp, -1.19638371_wp, -1.55115682_wp, & - -1.07629721_wp, -3.36260929_wp, -10.88581368_wp, -8.37014419_wp, -0.08461763_wp, & - -5.86923780_wp, -3.61454676_wp, -3.53195625_wp, -3.66518218_wp, -1.71753606_wp, & - -1.44785600_wp, -1.98342667_wp, -1.95568677_wp, -3.29192109_wp, -1.57241888_wp, & - -1.77179655_wp, -1.86523585_wp, -2.15610833_wp, -0.98122873_wp, -3.57188311_wp, & - -6.16452009_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -3.04478959_wp, -4.54489752_wp, 4.29067433_wp, -4.17192593_wp, & - -1.64076232_wp, -2.32526625_wp, -0.75662991_wp, -0.90385530_wp, -2.51763493_wp, & - -1.85485514_wp, -0.96014493_wp, -0.59400861_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 1.66734117_wp, 0.30000000_wp, 0.30000000_wp, 0.92476227_wp, & - 0.57913331_wp, 0.70841493_wp, 0.30000000_wp, 0.62979186_wp, 0.30000000_wp, & - 0.30000000_wp, 0.30000000_wp, 0.68727478_wp, 0.89791803_wp, 0.30000000_wp, & - 0.30000000_wp, 0.72026418_wp, 0.11959209_wp, 0.30000000_wp, 1.05739468_wp, & - 1.08100951_wp, 1.05255421_wp, 1.19979404_wp, 1.10394208_wp, 1.22055934_wp, & - 1.33316412_wp, 1.06388051_wp, 1.13562868_wp, 1.00404400_wp, 0.42063679_wp, & - 1.13731433_wp, 0.71952599_wp, 1.12219028_wp, 1.02909322_wp, 0.56687555_wp, & - 1.12191212_wp, 0.30000000_wp, 1.00073021_wp, 1.40232008_wp, 0.62162675_wp, & - 1.25434250_wp, 0.30000000_wp, 1.32082304_wp, 1.44966217_wp, 1.27758140_wp, & - 1.21596161_wp, 1.28170823_wp, 0.60166517_wp, 0.83425879_wp, 0.30000000_wp, & - 0.49853397_wp, 0.70709437_wp, 1.45485315_wp, 1.01437992_wp, 0.30000000_wp, & - 0.82700576_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.29507907_wp, 1.13915241_wp, 0.74105172_wp, 1.31265698_wp, & - 1.29112147_wp, 1.43939838_wp, 1.16855363_wp, 1.07319850_wp, 0.37117984_wp, & - 0.50699717_wp, 0.74663209_wp, 0.38505688_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 6.45931259_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00797465_wp, 2.98775273_wp, 1.51391089_wp, 0.51134039_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.79185940_wp, & - 0.09199181_wp, 1.93913555_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.10235367_wp, 2.03381074_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 2.40567409_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfnff_alpb_methanol = gbsa_parameter ( & - 32.70000000_wp, & - 32.04000000_wp, & - 0.79200000_wp, & - 1.73392084_wp, & - 0.87271356_wp, & - 2.14415416_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.22731725_wp, -0.05840543_wp, -7.57808005_wp, -20.49635710_wp, -2.43635602_wp, & - -2.31465954_wp, -2.41373084_wp, -0.23687497_wp, 0.18028336_wp, -0.13111834_wp, & - -5.43098318_wp, -2.95494511_wp, -2.19670548_wp, 0.09772361_wp, -1.78650051_wp, & - -1.94820042_wp, -1.43799213_wp, -1.59421888_wp, -1.59957634_wp, -9.98284350_wp, & - -8.63181710_wp, -8.41442400_wp, -5.61938193_wp, -4.84614336_wp, -1.54887725_wp, & - -3.11117655_wp, 16.33304443_wp, -2.62977385_wp, -2.33654934_wp, -3.93508000_wp, & - -2.91886591_wp, -1.84305697_wp, -2.07505554_wp, -1.62140702_wp, -2.03633810_wp, & - -1.25557005_wp, -4.13589213_wp, -12.98871681_wp, -8.34445653_wp, -2.72518965_wp, & - -5.29323223_wp, -3.88773494_wp, 10.29807513_wp, -0.18415248_wp, 0.02202089_wp, & - -2.44646103_wp, -1.97876669_wp, -3.22901909_wp, -3.81630951_wp, -1.59081214_wp, & - -1.99674798_wp, -1.93416946_wp, -2.33169530_wp, -0.93216626_wp, -4.73045545_wp, & - -9.01351891_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -5.47414131_wp, -4.71227817_wp, 5.31514701_wp, -1.44668437_wp, & - 0.78799283_wp, -0.92183349_wp, -0.89248862_wp, -0.86254506_wp, -1.79683542_wp, & - -2.60344037_wp, -1.39843902_wp, -2.18293845_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.67405487_wp, 1.63951416_wp, 0.30000000_wp, 0.30000000_wp, 1.12641169_wp, & - 0.77394235_wp, 0.30000000_wp, 0.30000000_wp, 0.50623044_wp, 1.37846363_wp, & - 0.30000000_wp, 1.10256536_wp, 1.04564950_wp, 0.57029573_wp, 0.67003236_wp, & - 0.30000000_wp, 0.80000000_wp, 0.30000000_wp, 0.15130042_wp, 0.53017972_wp, & - 1.12327610_wp, 1.02991228_wp, 1.22431981_wp, 1.43945290_wp, 1.63822260_wp, & - 1.65177181_wp, 1.67152823_wp, 1.24411539_wp, 0.30000000_wp, 0.30000000_wp, & - 0.77956292_wp, 0.70148954_wp, 0.72480617_wp, 1.00956254_wp, 1.69126028_wp, & - 0.55891299_wp, 0.30000000_wp, 0.30000000_wp, 1.00653144_wp, 0.96100944_wp, & - 1.37980820_wp, 1.53570924_wp, 1.68599042_wp, 1.75002342_wp, 1.35770722_wp, & - 0.50214036_wp, 1.34206552_wp, 0.30000000_wp, 0.84645239_wp, 0.07451237_wp, & - 1.07338707_wp, 0.82397710_wp, 1.10240701_wp, 1.20780830_wp, 0.30000000_wp, & - 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.36104945_wp, 1.34236764_wp, 1.43226124_wp, 1.25763922_wp, & - 1.52355750_wp, 1.22721070_wp, 0.55013087_wp, 0.40106340_wp, 0.98653094_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 6.53270256_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 3.36555835_wp, 2.99089414_wp, 1.12505368_wp, 0.06233159_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.87837522_wp, & - 0.64906135_wp, 0.11908382_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.10235367_wp, 2.03381074_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 2.40567409_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_nitromethane.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_nitromethane.fh deleted file mode 100644 index 734e425..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_nitromethane.fh +++ /dev/null @@ -1,198 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_nitromethane = gbsa_parameter ( & - 36.56200000_wp, & - 61.04000000_wp, & - 1.14000000_wp, & - 1.68063993_wp, & - 0.96551446_wp, & - 3.48634027_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.28581082_wp, 0.27108435_wp, -6.61551802_wp, -14.84822065_wp, -2.38692511_wp, & - -2.19639762_wp, -1.84351387_wp, 0.19927001_wp, -0.02527662_wp, 0.24064970_wp, & - -3.65688690_wp, -2.60210924_wp, -1.90621058_wp, 0.88472679_wp, -1.97914574_wp, & - -2.29535044_wp, -1.55054664_wp, -0.68037090_wp, -3.56950766_wp, -8.84845671_wp, & - -3.21242227_wp, -3.08630839_wp, -3.79760794_wp, -3.18617980_wp, -4.35823038_wp, & - -5.02422817_wp, 5.14633494_wp, -3.05353973_wp, -2.37496444_wp, -3.17250562_wp, & - -3.59054893_wp, -0.64794863_wp, -2.14501249_wp, -1.79848609_wp, -2.09774097_wp, & - -0.68631636_wp, -3.08590419_wp, -11.16347212_wp, -10.98193865_wp, 0.23496116_wp, & - -3.82322676_wp, 0.96010163_wp, -2.13930728_wp, -2.68830054_wp, -1.71485621_wp, & - -2.44904696_wp, -1.80830088_wp, -2.29250487_wp, -3.67115032_wp, -1.11736877_wp, & - -1.72476061_wp, -1.88093739_wp, -2.57822821_wp, -0.56405451_wp, -2.78363745_wp, & - -5.70898819_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -2.26736237_wp, -3.56687418_wp, 0.27228641_wp, 1.30358931_wp, & - -1.59456691_wp, -1.85840856_wp, -0.61354549_wp, -1.11249055_wp, -1.36455002_wp, & - -1.85504241_wp, 0.00000000_wp, -0.64688386_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.56314183_wp, 1.77947592_wp, 0.70369726_wp, 0.86609748_wp, 0.86131597_wp, & - 0.80642051_wp, 0.30093513_wp, 0.30000000_wp, 0.61359154_wp, 0.98572302_wp, & - 0.14942839_wp, 0.30000000_wp, 0.97919858_wp, 0.87362989_wp, 0.91131170_wp, & - 0.77181330_wp, 0.82337587_wp, 0.93620986_wp, 0.58580079_wp, 0.30000000_wp, & - 1.00975751_wp, 1.07599883_wp, 1.14627948_wp, 1.33667414_wp, 1.25769739_wp, & - 1.13309047_wp, 1.02862971_wp, 0.92066477_wp, 0.91717073_wp, 0.30000000_wp, & - 0.98374894_wp, 0.70465720_wp, 1.13585625_wp, 0.97397057_wp, 1.02348061_wp, & - 0.04789155_wp, 0.30000000_wp, 0.30000000_wp, 1.05596541_wp, 1.09701837_wp, & - 1.05950506_wp, 1.17672462_wp, 1.23292016_wp, 1.15583088_wp, 1.09655217_wp, & - 0.85887114_wp, 0.83406987_wp, 0.64062112_wp, 0.92915123_wp, 0.79897869_wp, & - 1.04850908_wp, 0.81666190_wp, 1.48442378_wp, 0.87375456_wp, 0.99980196_wp, & - 0.44285750_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.01310412_wp, 1.06641216_wp, 1.10106032_wp, 0.82315984_wp, & - 1.15280574_wp, 1.08341730_wp, 0.60121945_wp, 1.01361080_wp, 0.98952943_wp, & - 0.75214247_wp, 1.00000000_wp, 0.50198596_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 1.96943822_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_nitromethane = gbsa_parameter ( & - 36.56200000_wp, & - 61.04000000_wp, & - 1.14000000_wp, & - 1.70029849_wp, & - 0.25325726_wp, & - 1.51623302_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.47954453_wp, 0.38952459_wp, -7.99375919_wp, -22.35078225_wp, -2.91089286_wp, & - -2.31214284_wp, -5.72766908_wp, -2.56534156_wp, 0.12654011_wp, 0.29685423_wp, & - -5.15086929_wp, -3.73148185_wp, -1.47444504_wp, 0.88472679_wp, -1.70086816_wp, & - -2.23408026_wp, -1.39779591_wp, -0.41947036_wp, -3.67595497_wp, -8.84845671_wp, & - -3.21242227_wp, -3.08630839_wp, -4.49485623_wp, 2.50659683_wp, -4.35823038_wp, & - 3.72961758_wp, 16.30898893_wp, -0.61183584_wp, -1.48392732_wp, -4.82145932_wp, & - -3.59054893_wp, -0.64794863_wp, -2.48330309_wp, -1.48852864_wp, -1.54446697_wp, & - -0.49591744_wp, -3.48949272_wp, -11.16347212_wp, -10.98193865_wp, -2.30355673_wp, & - -5.52666306_wp, -2.94829269_wp, 2.64731036_wp, -1.63047574_wp, 0.40465711_wp, & - -2.80106522_wp, -2.23096480_wp, -3.04992350_wp, -3.84516620_wp, -0.78652326_wp, & - -2.15576776_wp, -2.16532595_wp, -2.12183124_wp, -0.41186652_wp, -5.46492125_wp, & - -8.41525424_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -3.89300514_wp, -4.77046824_wp, 5.60494472_wp, 5.59934195_wp, & - -0.06192965_wp, -0.19372051_wp, -0.76424414_wp, -0.62242422_wp, -2.71154153_wp, & - -2.37541089_wp, -0.40184269_wp, -1.44436799_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.54545897_wp, 1.81867594_wp, 0.30000000_wp, 0.80637882_wp, 0.90063169_wp, & - 0.84417780_wp, 0.55326728_wp, 0.30000000_wp, 0.62755862_wp, 0.30090875_wp, & - 0.30000000_wp, 1.08266495_wp, 1.01141441_wp, 0.87362989_wp, 0.78614730_wp, & - 0.94616088_wp, 0.76931269_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & - 1.00975751_wp, 1.07599883_wp, 1.09618488_wp, 1.39578535_wp, 1.25769739_wp, & - 1.47835942_wp, 0.14034901_wp, 0.05435367_wp, 0.30000000_wp, 0.61039860_wp, & - 0.98374894_wp, 0.70465720_wp, 0.91158866_wp, 0.90365475_wp, 0.86995096_wp, & - 0.85040817_wp, 0.30000000_wp, 0.30000000_wp, 1.05596541_wp, 0.30000000_wp, & - 1.14094110_wp, 1.30074682_wp, 1.30773420_wp, 1.28373226_wp, 1.32597636_wp, & - 0.88357203_wp, 0.77252305_wp, 1.08651889_wp, 0.85311149_wp, 0.30000000_wp, & - 0.93716128_wp, 0.95357198_wp, 1.01760593_wp, 0.91464786_wp, 0.99892740_wp, & - 0.95075944_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.23243197_wp, 1.00100748_wp, 0.30014100_wp, 0.97529690_wp, & - 1.30486029_wp, 1.22948266_wp, 0.97712571_wp, 0.85423836_wp, 0.30000000_wp, & - 0.70334223_wp, 0.99403972_wp, 0.59349783_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 2.65877401_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfnff_alpb_nitromethane = gbsa_parameter ( & - 36.56200000_wp, & - 61.04000000_wp, & - 1.14000000_wp, & - 1.82279964_wp, & - -0.42807929_wp, & - -0.07234167_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.63718231_wp, 2.85181314_wp, -9.12060887_wp, -28.12097075_wp, -3.47696016_wp, & - -2.10876305_wp, -13.12589743_wp, -7.52553613_wp, 2.69767202_wp, 1.58982082_wp, & - -8.37396785_wp, -5.49417594_wp, -1.72489194_wp, 1.52353059_wp, -1.20815279_wp, & - -3.23552337_wp, -1.26047593_wp, -1.82522712_wp, -7.43017442_wp, -11.21711890_wp, & - 4.64552202_wp, -3.43943145_wp, -1.43770697_wp, 12.05630461_wp, 21.84284748_wp, & - 9.74847932_wp, 11.76459600_wp, -1.08156587_wp, -1.82124655_wp, -7.84728019_wp, & - -3.92718926_wp, -0.76146570_wp, -2.72000425_wp, -2.38739485_wp, -3.31616057_wp, & - -0.88373821_wp, -5.94765279_wp, -17.56443903_wp, -5.54410150_wp, -2.94759916_wp, & - -1.34232207_wp, 9.01995797_wp, 7.61688633_wp, 5.47239300_wp, 2.42254649_wp, & - -5.59761474_wp, -2.46541688_wp, -1.94213339_wp, -3.42236733_wp, -0.77041606_wp, & - -2.49985596_wp, -1.76837899_wp, -4.15848233_wp, -0.87258039_wp, -6.11276352_wp, & - -10.36171225_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -5.44892264_wp, -2.31044768_wp, 7.22961496_wp, 1.23034981_wp, & - 7.19252836_wp, 6.59175974_wp, -1.75548599_wp, 0.33870048_wp, -4.32549176_wp, & - -2.25930373_wp, -0.26088792_wp, -3.17355966_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 1.68927726_wp, 0.30000000_wp, 0.30000000_wp, 1.02371922_wp, & - 0.94287892_wp, 0.70727003_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & - 0.30000000_wp, 0.30000000_wp, 1.02717204_wp, 0.30000000_wp, 0.60720564_wp, & - 0.98356507_wp, 1.31749012_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & - 0.27624583_wp, 1.20685722_wp, 1.07394090_wp, 1.26397134_wp, 1.48419898_wp, & - 1.42298549_wp, 1.33943591_wp, 1.55130470_wp, 0.06290991_wp, 0.30000000_wp, & - 0.83906370_wp, 0.74911661_wp, 0.89160038_wp, 1.01918506_wp, 1.69744578_wp, & - 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & - 1.37125429_wp, 1.00758499_wp, 1.32047549_wp, 1.47463318_wp, 1.18474857_wp, & - 1.18822637_wp, 0.30000000_wp, 0.30000000_wp, 0.89241273_wp, 0.30000000_wp, & - 0.93355921_wp, 1.07604937_wp, 1.33449120_wp, 1.12631959_wp, 0.30000000_wp, & - 0.09496175_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.01129663_wp, 1.28372831_wp, 0.94575836_wp, 1.15361627_wp, & - 1.40675124_wp, 1.12140589_wp, 1.15513974_wp, 0.80000000_wp, 0.80000000_wp, & - 1.18868981_wp, 1.11360128_wp, 0.80000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 0.79221818_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_octanol.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_octanol.fh deleted file mode 100644 index f7e0c29..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_octanol.fh +++ /dev/null @@ -1,199 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_octanol = gbsa_parameter ( & - 9.86290000_wp, & - 130.23000000_wp, & - 0.83000000_wp, & - 1.89008181_wp, & - 1.04087323_wp, & - 1.99736739_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -0.76853673_wp, 0.17843023_wp, -6.79441620_wp, -6.36099145_wp, -1.63081263_wp, & - -2.09319645_wp, 0.11222878_wp, 1.30353518_wp, 0.64944562_wp, -0.06744570_wp, & - -6.16107940_wp, -2.47166764_wp, -2.48699350_wp, -0.93234775_wp, 0.36731388_wp, & - -1.42444050_wp, -1.43883538_wp, -0.90941814_wp, -1.70120207_wp, 0.00000000_wp, & - 0.00000000_wp, -1.54577684_wp, -3.50408387_wp, -4.72018561_wp, -4.90742118_wp, & - -4.42099347_wp, 3.33354735_wp, -2.30249689_wp, -1.90106774_wp, -3.34574069_wp, & - 0.00000000_wp, -1.43383338_wp, -2.36444066_wp, -1.78416856_wp, -1.77808816_wp, & - -0.99564089_wp, -1.86159529_wp, 0.00000000_wp, 0.00000000_wp, 0.85244845_wp, & - -3.73024913_wp, 0.47370492_wp, -8.40452302_wp, -0.55231458_wp, -0.73982207_wp, & - -2.56584518_wp, -1.93830122_wp, -1.98507803_wp, -2.93897358_wp, -1.51899863_wp, & - -2.25663985_wp, -2.20850448_wp, -1.92000223_wp, -1.11707828_wp, -1.16891329_wp, & - -2.35049175_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -2.57767604_wp, -4.31330078_wp, 0.62615256_wp, -8.40927076_wp, & - -2.20615369_wp, -3.66522222_wp, -2.35062195_wp, -1.91739734_wp, -1.43745587_wp, & - -2.11010728_wp, -2.33666432_wp, -1.49450431_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.77678001_wp, 0.30000000_wp, 0.94954093_wp, 0.97236992_wp, 0.93124768_wp, & - 0.69445593_wp, 0.41637344_wp, 0.88868347_wp, 0.30000000_wp, 0.82238863_wp, & - 0.30000000_wp, 0.96899584_wp, 0.96594152_wp, 0.73861715_wp, 0.96435493_wp, & - 1.01922948_wp, 0.30000000_wp, 1.23035547_wp, 0.30000000_wp, 0.00000000_wp, & - 0.00000000_wp, 1.05324997_wp, 1.16205614_wp, 0.82502715_wp, 1.17511531_wp, & - 0.95048585_wp, 0.76061106_wp, 1.26873947_wp, 0.97517448_wp, 0.63369715_wp, & - 1.12420265_wp, 0.59746805_wp, 1.13830302_wp, 1.19537265_wp, 1.10831740_wp, & - 0.07254205_wp, 0.30000000_wp, 0.00000000_wp, 0.00000000_wp, 1.28995233_wp, & - 0.93699601_wp, 1.41639763_wp, 0.96712506_wp, 1.00632838_wp, 0.91343337_wp, & - 1.07757185_wp, 1.19217686_wp, 0.98416838_wp, 0.91034327_wp, 0.87203717_wp, & - 1.05671115_wp, 0.84906565_wp, 1.51523606_wp, 1.03635561_wp, 0.83857057_wp, & - 0.30000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 0.99887710_wp, 0.93845409_wp, 1.31335414_wp, 0.95227760_wp, & - 0.85955997_wp, 1.32138445_wp, 0.84490295_wp, 0.94359702_wp, 1.25128233_wp, & - 0.69793733_wp, 0.86483994_wp, 1.09113408_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 4.85005457_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 5.06202445_wp, 0.73683626_wp, 0.55129888_wp, 1.93374434_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 8.12027630_wp, & - 3.88523989_wp, 2.17569656_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 1.97758816_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 1.55106831_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_octanol = gbsa_parameter ( & - 9.86290000_wp, & - 130.23000000_wp, & - 0.83000000_wp, & - 1.58983390_wp, & - 0.49307217_wp, & - 1.46816470_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -0.99751210_wp, 0.14126340_wp, -5.94420799_wp, -6.21933351_wp, -1.91336597_wp, & - -2.58084256_wp, -1.39167721_wp, 1.18610532_wp, 0.66287534_wp, -0.02352835_wp, & - -11.28613227_wp, -3.04087824_wp, -2.34203056_wp, -0.13651019_wp, 3.00190223_wp, & - -1.14716215_wp, -1.38358737_wp, -0.75196120_wp, -0.82964249_wp, -2.61116785_wp, & - -4.35500206_wp, -1.54577684_wp, -4.58452949_wp, -8.81484099_wp, -4.73458013_wp, & - -6.00637700_wp, -4.65653689_wp, -1.74048544_wp, -1.42017360_wp, -3.92383157_wp, & - -3.04313605_wp, -1.72539307_wp, -2.93434489_wp, -1.39984928_wp, -1.71850451_wp, & - -0.87425568_wp, -1.93902191_wp, -3.86160814_wp, -4.52377738_wp, 3.65228470_wp, & - -3.56700546_wp, -3.33888912_wp, -7.82820091_wp, -6.18641633_wp, -1.51355814_wp, & - -1.89776883_wp, -2.53294592_wp, -2.52832288_wp, -3.22643150_wp, -1.41870327_wp, & - -2.75152789_wp, -2.57548249_wp, -2.25886984_wp, -0.78149273_wp, -1.84324509_wp, & - -4.72184513_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 1.24832154_wp, -2.29708010_wp, -0.59154657_wp, -7.19400147_wp, & - -5.92283414_wp, -2.62344386_wp, -2.44415941_wp, -2.04678953_wp, -2.25621066_wp, & - -2.59752403_wp, -2.26874279_wp, -1.73826293_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.60595605_wp, 1.50092262_wp, 0.30000000_wp, 0.88335269_wp, 0.95929612_wp, & - 0.71841955_wp, 0.30000000_wp, 0.97405294_wp, 0.68654417_wp, 1.67610880_wp, & - 1.26953387_wp, 1.02342209_wp, 0.92816603_wp, 0.85331623_wp, 1.08775462_wp, & - 1.17022711_wp, 0.03352880_wp, 1.11273480_wp, 0.30000000_wp, 1.26136129_wp, & - 0.99810251_wp, 1.05324997_wp, 1.19891417_wp, 1.15274461_wp, 1.14151588_wp, & - 1.12131571_wp, 1.45576586_wp, 1.26892081_wp, 0.99905738_wp, 1.19671061_wp, & - 1.12420265_wp, 0.68616739_wp, 1.09094258_wp, 1.25179022_wp, 0.89916614_wp, & - 1.08812054_wp, 0.30000000_wp, 0.68020607_wp, 1.54032209_wp, 0.98448430_wp, & - 1.18532041_wp, 1.56616088_wp, 1.03875963_wp, 1.29493511_wp, 1.19846948_wp, & - 1.16870153_wp, 1.26440981_wp, 1.18601017_wp, 0.91262881_wp, 0.84986655_wp, & - 1.07665288_wp, 0.30000000_wp, 0.74665903_wp, 0.92072223_wp, 0.30000000_wp, & - 1.02176174_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.25958770_wp, 1.00757395_wp, 1.36792732_wp, 1.19710104_wp, & - 1.09977357_wp, 1.37108016_wp, 1.18284767_wp, 1.09762567_wp, 1.32310198_wp, & - 0.81664106_wp, 0.87125841_wp, 1.10653215_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 6.95344958_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 4.25383208_wp, 3.30143242_wp, 1.63706074_wp, 1.30661877_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 3.99388076_wp, & - 1.99734857_wp, 0.39402401_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 1.97758816_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 1.55106831_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) - -type(gbsa_parameter),parameter :: gfnff_alpb_octanol = gbsa_parameter ( & - 9.86290000_wp, & - 130.23000000_wp, & - 0.83000000_wp, & - 1.58983390_wp, & - 0.49307217_wp, & - 1.46816470_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -0.99751210_wp, 0.14126340_wp, -5.94420799_wp, -6.21933351_wp, -1.91336597_wp, & - -2.58084256_wp, -1.39167721_wp, 1.18610532_wp, 0.66287534_wp, -0.02352835_wp, & - -11.28613227_wp, -3.04087824_wp, -2.34203056_wp, -0.13651019_wp, 3.00190223_wp, & - -1.14716215_wp, -1.38358737_wp, -0.75196120_wp, -0.82964249_wp, -2.61116785_wp, & - -4.35500206_wp, -1.54577684_wp, -4.58452949_wp, -8.81484099_wp, -4.73458013_wp, & - -6.00637700_wp, -4.65653689_wp, -1.74048544_wp, -1.42017360_wp, -3.92383157_wp, & - -3.04313605_wp, -1.72539307_wp, -2.93434489_wp, -1.39984928_wp, -1.71850451_wp, & - -0.87425568_wp, -1.93902191_wp, -3.86160814_wp, -4.52377738_wp, 3.65228470_wp, & - -3.56700546_wp, -3.33888912_wp, -7.82820091_wp, -6.18641633_wp, -1.51355814_wp, & - -1.89776883_wp, -2.53294592_wp, -2.52832288_wp, -3.22643150_wp, -1.41870327_wp, & - -2.75152789_wp, -2.57548249_wp, -2.25886984_wp, -0.78149273_wp, -1.84324509_wp, & - -4.72184513_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 1.24832154_wp, -2.29708010_wp, -0.59154657_wp, -7.19400147_wp, & - -5.92283414_wp, -2.62344386_wp, -2.44415941_wp, -2.04678953_wp, -2.25621066_wp, & - -2.59752403_wp, -2.26874279_wp, -1.73826293_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.60595605_wp, 1.50092262_wp, 0.30000000_wp, 0.88335269_wp, 0.95929612_wp, & - 0.71841955_wp, 0.30000000_wp, 0.97405294_wp, 0.68654417_wp, 1.67610880_wp, & - 1.26953387_wp, 1.02342209_wp, 0.92816603_wp, 0.85331623_wp, 1.08775462_wp, & - 1.17022711_wp, 0.03352880_wp, 1.11273480_wp, 0.30000000_wp, 1.26136129_wp, & - 0.99810251_wp, 1.05324997_wp, 1.19891417_wp, 1.15274461_wp, 1.14151588_wp, & - 1.12131571_wp, 1.45576586_wp, 1.26892081_wp, 0.99905738_wp, 1.19671061_wp, & - 1.12420265_wp, 0.68616739_wp, 1.09094258_wp, 1.25179022_wp, 0.89916614_wp, & - 1.08812054_wp, 0.30000000_wp, 0.68020607_wp, 1.54032209_wp, 0.98448430_wp, & - 1.18532041_wp, 1.56616088_wp, 1.03875963_wp, 1.29493511_wp, 1.19846948_wp, & - 1.16870153_wp, 1.26440981_wp, 1.18601017_wp, 0.91262881_wp, 0.84986655_wp, & - 1.07665288_wp, 0.30000000_wp, 0.74665903_wp, 0.92072223_wp, 0.30000000_wp, & - 1.02176174_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.25958770_wp, 1.00757395_wp, 1.36792732_wp, 1.19710104_wp, & - 1.09977357_wp, 1.37108016_wp, 1.18284767_wp, 1.09762567_wp, 1.32310198_wp, & - 0.81664106_wp, 0.87125841_wp, 1.10653215_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 6.95344958_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 4.25383208_wp, 3.30143242_wp, 1.63706074_wp, 1.30661877_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 3.99388076_wp, & - 1.99734857_wp, 0.39402401_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 1.97758816_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 1.55106831_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_phenol.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_phenol.fh deleted file mode 100644 index 78b6955..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_phenol.fh +++ /dev/null @@ -1,198 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_phenol = gbsa_parameter ( & - 12.40000000_wp, & - 94.11000000_wp, & - 1.07000000_wp, & - 1.39805723_wp, & - 1.05515782_wp, & - 2.30630191_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -0.95096959_wp, -0.08097553_wp, -7.20122684_wp, -16.19753975_wp, -2.30652608_wp, & - -2.20323289_wp, 2.30972413_wp, 2.80848051_wp, 1.90503341_wp, -0.12802412_wp, & - -3.58175411_wp, -2.27359996_wp, -2.05943278_wp, 1.17369466_wp, -2.12719781_wp, & - -1.59963140_wp, -1.27352419_wp, -1.08456532_wp, -3.57363782_wp, -10.49749479_wp, & - -7.16133016_wp, -1.81547354_wp, 0.08318485_wp, 2.44506024_wp, -2.94976724_wp, & - -4.72157520_wp, 0.00000000_wp, -2.28943468_wp, -1.93314810_wp, -2.26065276_wp, & - -3.09862387_wp, -2.65605700_wp, -2.14118435_wp, -1.65756951_wp, -1.88786322_wp, & - -1.10931017_wp, -3.40703862_wp, -11.01027657_wp, -7.53075769_wp, 4.81445131_wp, & - 2.21742110_wp, -1.80598377_wp, 2.09404174_wp, -2.06413174_wp, -0.25790251_wp, & - -2.16728510_wp, -1.69356518_wp, 0.36311167_wp, -4.17034365_wp, -1.72085430_wp, & - -1.91581993_wp, -1.82997371_wp, -2.31480862_wp, -0.92147199_wp, -2.64305628_wp, & - -8.82998972_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 1.66230600_wp, 0.72729993_wp, 5.70144459_wp, 6.41329547_wp, & - -1.50357566_wp, -0.73860953_wp, -0.87677442_wp, -1.12454939_wp, -0.68821050_wp, & - -1.85370387_wp, 0.00000000_wp, 0.25152858_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.88607697_wp, 1.91213007_wp, 1.06793871_wp, 0.80394117_wp, 0.84778556_wp, & - 0.64481729_wp, 0.30000000_wp, 0.75808554_wp, 0.75260812_wp, 0.63199006_wp, & - 0.30000000_wp, 0.64549392_wp, 0.98655858_wp, 0.70542229_wp, 0.62587988_wp, & - 0.78957381_wp, 0.81216659_wp, 0.96032981_wp, 0.30000000_wp, 1.08425669_wp, & - 0.73486167_wp, 1.04153584_wp, 1.16369012_wp, 1.13577972_wp, 1.15322715_wp, & - 1.12078929_wp, 1.00000000_wp, 1.06248302_wp, 1.17524045_wp, 0.80226939_wp, & - 1.03918370_wp, 0.98118038_wp, 1.15596451_wp, 1.05103397_wp, 1.16382568_wp, & - 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 1.06874772_wp, & - 1.04191520_wp, 0.99868109_wp, 1.19817189_wp, 1.11601368_wp, 1.00224104_wp, & - 1.22717877_wp, 1.06536408_wp, 0.85978496_wp, 0.92473871_wp, 0.72304989_wp, & - 1.01883584_wp, 0.91948721_wp, 1.20203076_wp, 0.73017616_wp, 1.01451706_wp, & - 0.84069173_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 0.92201529_wp, 0.97341554_wp, 0.94103867_wp, 0.76975223_wp, & - 1.04260805_wp, 1.01795266_wp, 1.05824645_wp, 1.20417784_wp, 1.06980309_wp, & - 0.73654769_wp, 1.00000000_wp, 0.78706578_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 0.28671618_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.28516799_wp, 4.43481852_wp, 2.41866090_wp, 3.85482451_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 3.86208720_wp, & - 4.48562017_wp, 0.50308311_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.89274707_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 2.29819357_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_phenol = gbsa_parameter ( & - 12.40000000_wp, & - 94.11000000_wp, & - 1.07000000_wp, & - 1.29875185_wp, & - 1.18848348_wp, & - 1.52339711_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -0.96839923_wp, -0.00900322_wp, -5.58352520_wp, -17.67562525_wp, -1.91227300_wp, & - -2.05126808_wp, -2.03602629_wp, 0.14465721_wp, 0.82724006_wp, -0.10703607_wp, & - -3.55307037_wp, -2.06307394_wp, -1.09876276_wp, 1.17369466_wp, -1.70191289_wp, & - -1.33447061_wp, -0.57641270_wp, -1.01075068_wp, -2.88120550_wp, -10.49749479_wp, & - -7.16133016_wp, -1.81547354_wp, -4.97224150_wp, -2.63002803_wp, -1.29258922_wp, & - 0.57687093_wp, 0.00000000_wp, -0.39543776_wp, -0.95163672_wp, -2.74863366_wp, & - -3.09862387_wp, -1.38820677_wp, -1.83557031_wp, -0.85345969_wp, -1.43511796_wp, & - -1.04909364_wp, -3.62341517_wp, -11.01027657_wp, -7.53075769_wp, 1.83364257_wp, & - -6.66701430_wp, -1.80598377_wp, -0.02824780_wp, -4.04091704_wp, -0.84747254_wp, & - -1.16957244_wp, -1.78343067_wp, -2.71656682_wp, -3.82893776_wp, -1.47390709_wp, & - -1.65873077_wp, -1.72434474_wp, -2.02651720_wp, -0.95822200_wp, -3.97555323_wp, & - -9.27732995_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -0.13556388_wp, -5.02103977_wp, 10.45055312_wp, 0.90327146_wp, & - -1.96126586_wp, -1.97086444_wp, -0.42030415_wp, -0.66030833_wp, -2.41319691_wp, & - -1.53856791_wp, -0.65689063_wp, -0.67200346_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.59187702_wp, 0.30000000_wp, 0.76775826_wp, 0.79943133_wp, 0.76401539_wp, & - 0.29587189_wp, 0.72550165_wp, 1.05554190_wp, 0.89719313_wp, 0.30000000_wp, & - 0.30000000_wp, 1.09268922_wp, 0.98648472_wp, 0.70542229_wp, 0.37763231_wp, & - 1.06429459_wp, 1.51943692_wp, 1.15277819_wp, 0.30000000_wp, 1.08425669_wp, & - 0.73486167_wp, 1.04153584_wp, 1.12843007_wp, 1.49573736_wp, 1.14841065_wp, & - 1.28556943_wp, 1.00000000_wp, 0.85503425_wp, 0.81217971_wp, 1.20751137_wp, & - 1.03918370_wp, 0.76807984_wp, 1.05362080_wp, 0.95541971_wp, 0.07651436_wp, & - 1.38094206_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.76974940_wp, & - 1.20584949_wp, 0.99868109_wp, 1.22358411_wp, 1.38842844_wp, 1.15301205_wp, & - 1.21724323_wp, 1.04033395_wp, 1.36333247_wp, 0.87900885_wp, 0.30000000_wp, & - 1.08369143_wp, 0.85168772_wp, 0.20788426_wp, 1.26408986_wp, 0.30000000_wp, & - 1.01146385_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.24585931_wp, 1.05975023_wp, 0.61491811_wp, 0.76996490_wp, & - 1.16306253_wp, 1.38575810_wp, 1.22563783_wp, 1.08568538_wp, 0.12982227_wp, & - 0.40091242_wp, 1.00917281_wp, 0.79104123_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 3.25508042_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - -0.00337953_wp, 2.93395996_wp, 1.50994779_wp, 0.51818401_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 1.98710351_wp, & - 2.04284860_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.89274707_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 2.29819357_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfnff_alpb_phenol = gbsa_parameter ( & - 12.40000000_wp, & - 94.11000000_wp, & - 1.07000000_wp, & - 1.40265520_wp, & - 0.32525092_wp, & - 1.03904585_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.36248480_wp, 0.00007519_wp, -9.75541762_wp, -29.14420566_wp, -3.18530326_wp, & - -2.42102781_wp, -4.52549545_wp, -2.21888574_wp, 1.35908188_wp, -0.05545110_wp, & - -7.18639187_wp, -3.72845502_wp, -2.53050230_wp, 0.89822483_wp, -1.90780498_wp, & - -2.30298657_wp, -1.26266396_wp, -1.66799849_wp, -5.92252991_wp, -14.42318116_wp, & - -1.49446842_wp, -7.61441698_wp, -6.88390455_wp, 2.29595011_wp, 8.75897052_wp, & - 2.58191133_wp, 28.69335773_wp, -1.41512592_wp, -2.66452251_wp, -5.17380662_wp, & - -3.61980273_wp, -1.53020003_wp, -2.51881366_wp, -1.63193088_wp, -2.40614967_wp, & - -1.26507364_wp, -5.04418102_wp, -19.25037739_wp, -3.98027076_wp, -0.57913460_wp, & - -2.71074744_wp, 0.77784745_wp, 7.62868312_wp, 3.47763946_wp, 9.57779975_wp, & - -4.62865097_wp, -1.94165926_wp, -4.00965368_wp, -4.99282058_wp, -1.22100761_wp, & - -2.56835528_wp, -1.81109847_wp, -2.69995075_wp, -0.65567406_wp, -6.02675810_wp, & - -13.45985285_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -3.38137331_wp, -3.93463797_wp, 3.89107740_wp, 5.22413149_wp, & - 5.15000660_wp, 4.96844618_wp, -1.48162065_wp, -0.23218464_wp, -1.80582390_wp, & - -3.46978774_wp, -1.19620315_wp, -2.88525407_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 1.06986589_wp, & - 0.84719166_wp, 0.30000000_wp, 1.01358903_wp, 0.56245924_wp, 0.30000000_wp, & - 0.30000000_wp, 1.10092035_wp, 1.00349223_wp, 0.30000000_wp, 0.30000000_wp, & - 1.11251682_wp, 1.34973241_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & - 0.30000000_wp, 0.96240517_wp, 1.19757096_wp, 1.36478258_wp, 1.45305672_wp, & - 1.44930280_wp, 1.47331139_wp, 1.73996448_wp, 1.07870522_wp, 0.30000000_wp, & - 0.61678898_wp, 0.78219836_wp, 0.88381714_wp, 0.95023831_wp, 1.65836932_wp, & - 0.62754275_wp, 0.30000000_wp, 0.30000000_wp, 0.23697554_wp, 0.00974195_wp, & - 1.47722504_wp, 1.41805442_wp, 1.40866802_wp, 1.61424890_wp, 0.98391926_wp, & - 1.22164932_wp, 1.40590835_wp, 0.30000000_wp, 0.93969463_wp, 0.30000000_wp, & - 0.30000000_wp, 0.95914688_wp, 0.44777529_wp, 1.06547900_wp, 0.30000000_wp, & - 0.30000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.22537500_wp, 1.37799183_wp, 1.31474134_wp, 1.21218027_wp, & - 1.39947648_wp, 1.12875687_wp, 1.29046737_wp, 0.44437409_wp, 0.85232365_wp, & - 0.80000000_wp, 1.18781542_wp, 0.80000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ -0.75877703_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 1.00337953_wp, 2.93395996_wp, 1.50994779_wp, 0.51818401_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 1.98710351_wp, & - 2.04284860_wp, 1.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.89274707_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 2.29819357_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_thf.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_thf.fh deleted file mode 100644 index 260ec4e..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_thf.fh +++ /dev/null @@ -1,198 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_thf = gbsa_parameter ( & - 7.60000000_wp, & - 72.10610000_wp, & - 0.88300000_wp, & - 1.79184086_wp, & - 1.32442970_wp, & - 3.91207442_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.17258597_wp, -0.45736783_wp, -5.74541082_wp, -11.85251337_wp, -2.46247235_wp, & - -2.27847099_wp, -0.63753448_wp, 0.04721459_wp, -0.39229205_wp, -0.49245144_wp, & - -3.56497132_wp, -2.52428589_wp, -2.20333235_wp, 0.29997199_wp, -2.28696123_wp, & - -2.09386868_wp, -1.75774507_wp, -1.37172726_wp, -3.10403084_wp, -4.83760959_wp, & - 53.37825246_wp, 0.00000000_wp, -3.85335733_wp, -3.75030832_wp, -4.61599760_wp, & - -4.36924179_wp, -2.44232391_wp, -3.23273103_wp, -2.52072747_wp, -3.04207198_wp, & - -2.87067106_wp, -2.37703525_wp, -2.26552998_wp, -2.02519033_wp, -2.18836500_wp, & - -1.39778518_wp, -2.75338769_wp, 9.00662268_wp, 15.03567562_wp, -1.32760194_wp, & - -3.45074417_wp, -3.01589359_wp, -4.62746877_wp, -2.96583745_wp, -1.48779717_wp, & - -2.54351498_wp, -2.10975451_wp, -1.53190911_wp, -3.27568335_wp, -2.06324121_wp, & - -1.90401777_wp, -2.15433966_wp, -2.49595309_wp, -1.37645869_wp, -2.83409103_wp, & - -4.36583911_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -3.58784634_wp, -3.44827070_wp, 0.01780079_wp, -4.25679706_wp, & - -1.73210351_wp, -1.94299080_wp, -1.26898503_wp, -1.52604309_wp, -1.68515392_wp, & - -2.02221140_wp, -1.32495450_wp, -1.15196295_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.93153648_wp, 0.71992244_wp, 0.94502953_wp, 0.99058490_wp, 0.83607905_wp, & - 0.52001179_wp, 0.53600098_wp, 0.66982882_wp, 0.65990714_wp, 0.30000000_wp, & - 0.30000000_wp, 0.71773666_wp, 0.98902747_wp, 0.46948059_wp, 0.66084812_wp, & - 0.00722892_wp, 0.87198300_wp, 0.30000000_wp, 0.63961749_wp, 0.30000000_wp, & - 0.81113833_wp, 0.00000000_wp, 1.17712667_wp, 1.05331388_wp, 1.29270168_wp, & - 1.17470175_wp, 0.84429130_wp, 1.15053080_wp, 1.11349115_wp, 0.30000000_wp, & - 0.96112231_wp, 0.75799643_wp, 1.15140152_wp, 0.90619588_wp, 0.88908343_wp, & - 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 1.22958093_wp, & - 1.11618043_wp, 0.95035360_wp, 1.17716192_wp, 1.12925983_wp, 0.98153387_wp, & - 0.95832391_wp, 0.87170924_wp, 0.30000000_wp, 0.86333035_wp, 0.83970523_wp, & - 1.07112949_wp, 0.63603863_wp, 1.60816613_wp, 1.29346093_wp, 1.08714135_wp, & - 0.57197919_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.05173898_wp, 1.08749559_wp, 0.94909578_wp, 0.86431788_wp, & - 1.05745192_wp, 0.97237769_wp, 0.64035583_wp, 1.08698238_wp, 0.86193227_wp, & - 0.83154198_wp, 0.85874409_wp, 0.02863080_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 5.43063361_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_thf = gbsa_parameter ( & - 7.60000000_wp, & - 72.10610000_wp, & - 0.88300000_wp, & - 1.73108801_wp, & - 1.22908546_wp, & - 3.34137214_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.39382608_wp, -0.41673512_wp, -5.24166548_wp, -12.28002293_wp, -2.39879944_wp, & - -2.37361122_wp, -2.28412966_wp, -1.29340598_wp, -0.59946682_wp, -0.45617923_wp, & - -3.28531560_wp, -2.60390263_wp, -2.01369319_wp, 0.16334916_wp, -2.19322298_wp, & - -2.07853613_wp, -1.65297751_wp, -1.34212056_wp, -2.83157992_wp, -5.21371290_wp, & - -5.30650410_wp, -4.42395931_wp, -4.20357161_wp, -4.46225699_wp, -2.76811704_wp, & - 3.22683787_wp, 4.92263961_wp, -2.07981512_wp, -2.08023751_wp, -3.35541496_wp, & - -2.66621144_wp, -2.00734620_wp, -2.22988638_wp, -1.67860150_wp, -1.66179813_wp, & - -1.36804717_wp, -2.90001002_wp, -5.88833988_wp, -7.16970264_wp, -0.21731622_wp, & - -3.60458626_wp, -3.77610601_wp, -1.40220558_wp, -3.05574179_wp, -1.34006342_wp, & - -2.23355539_wp, -2.28942451_wp, -2.90334663_wp, -2.87078852_wp, -1.79385735_wp, & - -1.86935973_wp, -2.13111698_wp, -2.21044812_wp, -1.28526914_wp, -3.06455933_wp, & - -5.03972111_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -1.58111347_wp, -2.63438997_wp, 1.92177355_wp, -1.48283989_wp, & - -1.33964787_wp, -2.00840956_wp, -1.11872636_wp, -1.29675924_wp, -2.74774148_wp, & - -2.00042498_wp, -1.04613567_wp, -1.29528026_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.87250470_wp, 1.10416477_wp, 0.31945941_wp, 0.65872837_wp, 0.79162434_wp, & - 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.79792828_wp, 0.30000000_wp, & - 0.30000000_wp, 1.02374372_wp, 0.70685905_wp, 0.86421406_wp, 0.58100025_wp, & - 0.95186765_wp, 0.76927451_wp, 0.84904260_wp, 0.30000000_wp, 0.30000000_wp, & - 1.01186506_wp, 1.07013676_wp, 1.31744070_wp, 1.35550797_wp, 1.25692141_wp, & - 1.53278820_wp, 0.86935765_wp, 1.17794267_wp, 0.92855498_wp, 0.30000000_wp, & - 1.11570278_wp, 0.72884747_wp, 1.11051328_wp, 1.05780570_wp, 0.61925510_wp, & - 1.31374189_wp, 0.30000000_wp, 0.30000000_wp, 1.37177771_wp, 0.98992867_wp, & - 1.35774541_wp, 0.77673697_wp, 1.32720260_wp, 1.52379000_wp, 1.26437762_wp, & - 1.01132798_wp, 1.25960274_wp, 0.30000000_wp, 0.82622509_wp, 0.67512388_wp, & - 1.10710921_wp, 0.30000000_wp, 0.57462767_wp, 1.18921728_wp, 0.66080140_wp, & - 0.95565365_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.38799438_wp, 1.17053682_wp, 0.92249293_wp, 0.98656359_wp, & - 1.40300471_wp, 1.35177042_wp, 1.02852347_wp, 1.07324743_wp, 0.30000000_wp, & - 0.83275069_wp, 0.99004346_wp, 0.51381674_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 8.03952870_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfnff_alpb_thf = gbsa_parameter ( & - 7.60000000_wp, & - 72.10610000_wp, & - 0.88300000_wp, & - 1.99165677_wp, & - 1.25888923_wp, & - 3.07058655_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.32453847_wp, -0.39663455_wp, -5.80378053_wp, -13.01295669_wp, -2.39839565_wp, & - -2.26945225_wp, -2.38513133_wp, -2.04766691_wp, -0.19749197_wp, -0.47182870_wp, & - -4.38213203_wp, -2.59953971_wp, -2.23565225_wp, -0.57798128_wp, -1.94818508_wp, & - -2.25357577_wp, -1.77254453_wp, -1.65553643_wp, -3.64169478_wp, -4.99475115_wp, & - -5.48085606_wp, -5.82356611_wp, -4.87219844_wp, -3.87119740_wp, -1.90044639_wp, & - -3.04811929_wp, 2.55435167_wp, -2.62076955_wp, -2.49153026_wp, -3.37121631_wp, & - -2.55884460_wp, -2.22314777_wp, -2.20085544_wp, -1.92838906_wp, -2.11361924_wp, & - -1.44409414_wp, -3.27525156_wp, -6.88115808_wp, -6.98039951_wp, -2.89952744_wp, & - -3.16608543_wp, 0.35898378_wp, 0.47105184_wp, -1.28354208_wp, -0.81247734_wp, & - -2.48446335_wp, -2.21656571_wp, -3.05873559_wp, -3.18572433_wp, -1.78168615_wp, & - -1.88734205_wp, -2.21026436_wp, -2.35274327_wp, -1.31562531_wp, -3.21788483_wp, & - -5.37153799_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -3.20066185_wp, -3.19439229_wp, 11.53482558_wp, 0.75028876_wp, & - -0.02608601_wp, -1.65018956_wp, -1.21546006_wp, -1.32024831_wp, -2.27954066_wp, & - -2.12350623_wp, -1.18709490_wp, -2.00950713_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.65530183_wp, 0.30000000_wp, 0.30000000_wp, 1.09280921_wp, 0.94888386_wp, & - 0.59655237_wp, 0.26564326_wp, 0.09145601_wp, 0.64636936_wp, 0.30000000_wp, & - 0.30000000_wp, 1.18156968_wp, 1.05319806_wp, 0.21630750_wp, 0.12957167_wp, & - 0.80917776_wp, 1.04381409_wp, 0.30000000_wp, 0.30000000_wp, 1.76749831_wp, & - 0.92727753_wp, 1.17115363_wp, 1.34077740_wp, 1.58318563_wp, 1.47021916_wp, & - 1.66332166_wp, 1.73554083_wp, 1.37118939_wp, 0.30000000_wp, 0.30000000_wp, & - 0.71341493_wp, 0.66637530_wp, 1.00207684_wp, 1.20421706_wp, 1.72541717_wp, & - 0.89277197_wp, 0.30000000_wp, 0.30000000_wp, 0.77086843_wp, 1.12764800_wp, & - 1.37427720_wp, 1.76363439_wp, 1.55974119_wp, 1.84702618_wp, 1.15001361_wp, & - 0.89596437_wp, 0.30000000_wp, 0.30000000_wp, 0.85410076_wp, 0.40189677_wp, & - 1.06445318_wp, 0.64895127_wp, 1.58226977_wp, 1.38853205_wp, 0.30000000_wp, & - 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.52435244_wp, 1.31671532_wp, 1.68619164_wp, 1.23188782_wp, & - 1.51506566_wp, 1.25628205_wp, 0.39697709_wp, 0.28774514_wp, 0.90037372_wp, & - 0.80000000_wp, 1.14616045_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 7.36846215_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_toluene.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_toluene.fh deleted file mode 100644 index 36019b7..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_toluene.fh +++ /dev/null @@ -1,198 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_toluene = gbsa_parameter ( & - 2.37410000_wp, & - 92.14000000_wp, & - 0.86700000_wp, & - 1.49963187_wp, & - 0.58238129_wp, & - 2.23078369_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.29839779_wp, -0.20750816_wp, -5.81628106_wp, -13.87771988_wp, -2.96559401_wp, & - -2.98065969_wp, -1.40443543_wp, -0.13630240_wp, 0.02801080_wp, -0.23620761_wp, & - -3.59986435_wp, -2.93684885_wp, -2.51519490_wp, -0.11038174_wp, -3.01421512_wp, & - -2.89187840_wp, -1.99751665_wp, -1.26622674_wp, -3.25810702_wp, -4.50401690_wp, & - -5.75459479_wp, 0.38719618_wp, -3.37969822_wp, -1.95402010_wp, -3.93895951_wp, & - -4.06566393_wp, 3.39329084_wp, -3.14895626_wp, -2.81125373_wp, -3.27524110_wp, & - -3.12407109_wp, -2.65008060_wp, -2.64342580_wp, -2.09742646_wp, -2.66762138_wp, & - -1.31588527_wp, -2.86531503_wp, -4.70627372_wp, -6.06439745_wp, -1.15089115_wp, & - -2.82507829_wp, -0.20430866_wp, -3.79766077_wp, -2.00908470_wp, -3.20699828_wp, & - -2.77785098_wp, -2.48142403_wp, -1.94320115_wp, -3.51164962_wp, -2.05041188_wp, & - -2.35207739_wp, -2.41120634_wp, -3.09146661_wp, -0.85571368_wp, -0.10486657_wp, & - -3.90765956_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -1.73172934_wp, -3.01908337_wp, -1.00920829_wp, -0.78467517_wp, & - -1.37414392_wp, -2.29835901_wp, -1.42494943_wp, -1.60053835_wp, -1.19190629_wp, & - -1.95488506_wp, -1.05001514_wp, -1.52779977_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 1.93485713_wp, 0.78973642_wp, 0.43372003_wp, 0.75647294_wp, & - 0.70770029_wp, 0.30000000_wp, 0.30000000_wp, 0.53907845_wp, 1.40074032_wp, & - 0.30000000_wp, 0.30000000_wp, 1.00358796_wp, 0.89872575_wp, 0.84209866_wp, & - 0.63105926_wp, 0.87814568_wp, 0.94965579_wp, 0.48716376_wp, 0.30000000_wp, & - 1.07573145_wp, 0.95213894_wp, 1.13784316_wp, 1.15464687_wp, 1.32566804_wp, & - 1.18950124_wp, 0.99082791_wp, 0.95085822_wp, 0.86248121_wp, 0.30000000_wp, & - 0.86186396_wp, 0.86020935_wp, 0.91108776_wp, 0.86346577_wp, 1.00063554_wp, & - 0.53397119_wp, 0.30000000_wp, 0.30000000_wp, 1.01826696_wp, 1.20706901_wp, & - 1.11097009_wp, 0.77116725_wp, 1.28152616_wp, 1.13068043_wp, 1.10569248_wp, & - 0.79219594_wp, 0.89811716_wp, 0.30000000_wp, 0.87042514_wp, 0.83028999_wp, & - 1.06491407_wp, 0.85463531_wp, 1.54158584_wp, 0.88203029_wp, 0.30000000_wp, & - 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.38214496_wp, 1.09984910_wp, 0.77191197_wp, 0.94132359_wp, & - 1.17561190_wp, 1.09448130_wp, 0.07257717_wp, 1.06582898_wp, 0.87130183_wp, & - 0.69552645_wp, 0.97971119_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_toluene = gbsa_parameter ( & - 7.00000000_wp, & - 78.11000000_wp, & - 0.86700000_wp, & - 1.71719241_wp, & - 0.09081163_wp, & - 1.38563074_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.57713161_wp, -0.34551336_wp, -6.30332548_wp, -18.98649997_wp, -3.66060739_wp, & - -3.00030249_wp, -4.17462021_wp, -3.12456571_wp, -0.34762131_wp, -0.34387770_wp, & - -3.79758210_wp, -3.48313415_wp, -2.64930731_wp, 0.06877995_wp, -3.21112656_wp, & - -3.06348464_wp, -2.09906469_wp, -1.54101094_wp, -2.83099083_wp, -4.98641655_wp, & - -4.80452663_wp, -2.01073769_wp, -3.03998118_wp, 2.18902787_wp, 8.35600917_wp, & - 2.90721631_wp, 8.20948262_wp, -1.66062338_wp, -1.98564808_wp, -3.87337313_wp, & - -3.62089746_wp, -1.89074832_wp, -3.02387557_wp, -2.31730325_wp, -2.83207161_wp, & - -1.66381358_wp, -2.90724772_wp, -6.48619927_wp, -9.04057593_wp, -2.91113008_wp, & - -3.29996433_wp, -1.51966800_wp, 4.05033533_wp, -0.57755575_wp, 2.41836271_wp, & - -2.89821150_wp, -2.83024392_wp, -1.82881890_wp, -3.59606977_wp, -1.61888881_wp, & - -2.67083583_wp, -2.76398086_wp, -3.30677278_wp, -1.02925461_wp, -2.53155988_wp, & - -5.26980224_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -4.47869281_wp, -3.86512339_wp, 1.18683963_wp, 3.22740259_wp, & - 0.18806102_wp, 1.55354823_wp, -1.99571944_wp, -1.29611030_wp, -2.16555007_wp, & - -2.53244490_wp, -1.13144107_wp, -1.80817292_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.52616268_wp, 1.86915069_wp, 0.30000000_wp, 0.78775869_wp, 0.89614831_wp, & - 0.91253854_wp, 0.45660103_wp, 0.96435408_wp, 0.59657922_wp, 1.76204982_wp, & - 0.08541653_wp, 1.03228913_wp, 0.73804453_wp, 0.91311889_wp, 0.80348462_wp, & - 0.89182317_wp, 0.84925544_wp, 0.67075474_wp, 0.03719049_wp, 0.30000000_wp, & - 0.93960870_wp, 1.06511743_wp, 1.05875564_wp, 1.09639660_wp, 0.92755875_wp, & - 1.26905678_wp, 0.57409504_wp, 0.29086316_wp, 0.00684059_wp, 1.19792739_wp, & - 0.95251007_wp, 0.74733021_wp, 1.03881529_wp, 1.20383771_wp, 0.97501677_wp, & - 0.95791995_wp, 0.30000000_wp, 0.30000000_wp, 0.94902740_wp, 1.02136500_wp, & - 1.02262099_wp, 0.94022824_wp, 1.32204147_wp, 1.21056822_wp, 1.23200391_wp, & - 1.17583968_wp, 0.97207478_wp, 1.53729651_wp, 0.87757472_wp, 0.30000000_wp, & - 1.05664166_wp, 0.99310287_wp, 0.87799759_wp, 0.94698088_wp, 0.30000000_wp, & - 0.89414162_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.04546757_wp, 0.90634017_wp, 0.30000000_wp, 1.18211304_wp, & - 1.19646933_wp, 1.11828221_wp, 1.82095370_wp, 0.86706889_wp, 1.26606799_wp, & - 0.89753087_wp, 0.95602208_wp, 0.80335480_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfnff_alpb_toluene = gbsa_parameter ( & - 2.37410000_wp, & - 92.14000000_wp, & - 0.86700000_wp, & - 1.26973394_wp, & - 0.51530222_wp, & - 1.96472257_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.45057779_wp, -0.19821449_wp, -5.83818641_wp, -15.30976984_wp, -3.09465998_wp, & - -2.74303583_wp, -2.54150304_wp, -0.07088761_wp, 0.33028788_wp, -0.22384125_wp, & - -4.44706099_wp, -3.09582407_wp, -2.55033672_wp, -0.27630912_wp, -2.41456574_wp, & - -2.72647345_wp, -1.91638541_wp, -1.39239081_wp, -3.77306109_wp, -4.93948047_wp, & - -2.76939133_wp, -5.84555337_wp, -5.87612965_wp, -3.90940179_wp, -0.17526514_wp, & - -5.39874428_wp, -7.20588653_wp, -3.50881702_wp, -2.78632680_wp, -3.97645319_wp, & - -3.22614548_wp, -2.28251028_wp, -2.57643007_wp, -1.91599378_wp, -2.72842441_wp, & - -1.30759802_wp, -2.21343671_wp, -6.53348045_wp, -5.71347231_wp, -2.23891680_wp, & - -5.20285156_wp, 1.86575143_wp, -0.00070874_wp, -1.13075681_wp, 0.07356535_wp, & - -3.42630965_wp, -2.53554493_wp, -3.33100728_wp, -3.47942558_wp, -1.67791656_wp, & - -2.34624287_wp, -2.28837763_wp, -2.95390376_wp, -0.81534683_wp, -3.10937247_wp, & - -5.08083790_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -4.61281747_wp, -4.80154522_wp, 4.06749277_wp, -1.37070976_wp, & - -0.20956541_wp, -2.43889760_wp, -1.39385639_wp, -1.34062073_wp, -1.71533308_wp, & - -2.20654261_wp, -1.43453506_wp, -2.28735062_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.69884733_wp, 1.55872064_wp, 0.92079758_wp, 0.19450401_wp, 0.92510051_wp, & - 0.61977008_wp, 0.30000000_wp, 0.45592271_wp, 0.59509624_wp, 0.85554218_wp, & - 0.30000000_wp, 1.17793967_wp, 0.91453509_wp, 1.01869307_wp, 0.30000000_wp, & - 0.84522090_wp, 1.43000602_wp, 0.35403860_wp, 0.30000000_wp, 0.30000000_wp, & - 0.88517686_wp, 1.20657627_wp, 1.29891261_wp, 1.60595488_wp, 1.79480186_wp, & - 1.84487890_wp, 1.88248427_wp, 1.44084261_wp, 1.27381643_wp, 0.30000000_wp, & - 0.86139841_wp, 0.77741507_wp, 0.56762506_wp, 0.75084970_wp, 1.73354881_wp, & - 1.15875429_wp, 0.30000000_wp, 0.30000000_wp, 0.82980223_wp, 0.71858263_wp, & - 1.43587178_wp, 1.78338487_wp, 1.74074517_wp, 1.93806453_wp, 1.18312110_wp, & - 1.27895915_wp, 1.37270304_wp, 0.30000000_wp, 0.86943361_wp, 0.37948768_wp, & - 0.30000000_wp, 0.72031502_wp, 0.92914457_wp, 1.15385543_wp, 0.30000000_wp, & - 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 1.35803016_wp, 1.75085588_wp, 1.36529406_wp, & - 1.62192486_wp, 1.37166803_wp, 0.80890624_wp, 1.01378141_wp, 0.76898014_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_water.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_water.fh deleted file mode 100644 index 0274577..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_water.fh +++ /dev/null @@ -1,198 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_water = gbsa_parameter ( & - 80.20000000_wp, & - 18.00000000_wp, & - 1.00000000_wp, & - 1.94517356_wp, & - 4.33089548_wp, & - 2.66415841_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -0.08499967_wp, 0.46780225_wp, -2.87013596_wp, -3.95935069_wp, -0.29783987_wp, & - -0.48323273_wp, 0.00133622_wp, 0.20448945_wp, 0.20150600_wp, 0.36379863_wp, & - -3.47082133_wp, -0.93451053_wp, -1.46342018_wp, -0.32774697_wp, -0.38015204_wp, & - -0.35311116_wp, -0.19972593_wp, -0.12891363_wp, -1.19450558_wp, -1.61289300_wp, & - -4.68022533_wp, 3.22705056_wp, -1.76349679_wp, -1.78246886_wp, -1.41389733_wp, & - -2.03424961_wp, -13.15585203_wp, -0.60232543_wp, -0.51255518_wp, -1.05389890_wp, & - -0.80992362_wp, -0.04534252_wp, -0.48402589_wp, -0.34738945_wp, -0.31467674_wp, & - -0.13545936_wp, -1.19984632_wp, -1.57439157_wp, -7.77905850_wp, -0.25386776_wp, & - -1.36181862_wp, -1.89986750_wp, -1.66264106_wp, 0.63693473_wp, -0.42449931_wp, & - -0.73041159_wp, -0.48383194_wp, -0.60860050_wp, -1.34579404_wp, -0.28314431_wp, & - -0.58997478_wp, -0.50506060_wp, -0.36680822_wp, -0.28828614_wp, -1.50384745_wp, & - -1.72772005_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -0.95945946_wp, -0.97138135_wp, -2.83432331_wp, -2.01934203_wp, & - -1.19296724_wp, -0.73245256_wp, -0.58420150_wp, -0.43386368_wp, -0.70607621_wp, & - -0.73268812_wp, -1.00876694_wp, -0.52518304_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.44317350_wp, 0.30000000_wp, 1.02834815_wp, 1.20351860_wp, 0.98531701_wp, & - 0.55163954_wp, 0.30000000_wp, 0.60406377_wp, 0.59661927_wp, 0.30000000_wp, & - 1.84319530_wp, 0.64410026_wp, 0.77660320_wp, 0.88764735_wp, 0.57701739_wp, & - 0.29877485_wp, 0.34701593_wp, 0.30000000_wp, 0.11542731_wp, 0.30000000_wp, & - 1.33484306_wp, 1.03424274_wp, 1.12549497_wp, 1.18217218_wp, 1.28379040_wp, & - 1.18534139_wp, 0.95351557_wp, 0.96272527_wp, 0.74889744_wp, 0.12431812_wp, & - 0.75375458_wp, 0.69597575_wp, 1.14041175_wp, 0.95225495_wp, 1.16745061_wp, & - 0.30000000_wp, 0.05083192_wp, 0.30000000_wp, 1.29865417_wp, 1.25043963_wp, & - 1.03475649_wp, 0.95576142_wp, 1.19077649_wp, 1.11477875_wp, 1.08131165_wp, & - 0.51773918_wp, 0.43422679_wp, 0.30000000_wp, 0.77720386_wp, 0.79179688_wp, & - 1.07006454_wp, 0.77921971_wp, 1.52831479_wp, 0.30000000_wp, 0.97510287_wp, & - 0.04191524_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.36789573_wp, 1.07947043_wp, 0.93570099_wp, 1.22164876_wp, & - 1.12202831_wp, 1.01952207_wp, 0.80000000_wp, 1.08561165_wp, 0.80000000_wp, & - 0.06127615_wp, 0.85740254_wp, 1.11516312_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 6.70894947_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 1.26459036_wp, 3.52206160_wp, 2.30440543_wp, 1.98829409_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.68116653_wp, & - 0.38262428_wp, 1.02948365_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.37162766_wp, 2.02275702_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 2.61716906_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_water = gbsa_parameter ( & - 80.20000000_wp, & - 18.00000000_wp, & - 1.00000000_wp, & - 1.47438678_wp, & - 1.13409020_wp, & - 0.67818695_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -0.08533368_wp, 1.13711777_wp, -5.83236188_wp, -17.01350889_wp, -0.82891231_wp, & - -0.51385188_wp, -3.24932941_wp, 2.03601297_wp, 1.26697909_wp, 1.00726547_wp, & - -3.05732760_wp, -1.61595951_wp, -0.10749537_wp, 1.73814581_wp, 1.01416364_wp, & - 1.20810520_wp, -0.06835879_wp, 0.43292409_wp, -2.69545448_wp, -9.68055177_wp, & - -6.86171080_wp, -2.32183024_wp, -2.10041202_wp, -4.15076452_wp, -2.32406972_wp, & - 9.24779587_wp, 4.48206277_wp, -1.15972411_wp, -0.21281688_wp, -2.64500225_wp, & - -2.36086956_wp, -0.46303904_wp, -0.88149455_wp, 0.23523157_wp, -0.18620262_wp, & - 0.35105321_wp, -2.88851792_wp, -11.04377179_wp, -7.95128133_wp, 3.90876499_wp, & - -2.48432528_wp, -3.66936332_wp, -4.43332314_wp, -2.94937418_wp, 0.00028790_wp, & - -0.93137790_wp, -0.79778296_wp, -0.92747581_wp, -2.70394304_wp, -0.43878679_wp, & - -0.70393148_wp, -0.77480977_wp, -0.76873446_wp, -0.06431749_wp, -3.15995511_wp, & - -5.92642054_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -0.91732017_wp, -0.76038638_wp, 4.55364802_wp, -5.19397805_wp, & - -0.97455175_wp, -0.19095469_wp, 0.37263783_wp, 0.41221465_wp, -1.77134941_wp, & - -0.89456867_wp, 0.24690462_wp, 0.62621722_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.18678116_wp, 1.99854836_wp, 0.50934487_wp, 0.30000000_wp, 0.93372749_wp, & - 0.73948749_wp, 0.77003311_wp, 0.30000000_wp, 0.62227524_wp, 1.22892076_wp, & - 0.65065466_wp, 1.15301804_wp, 1.00517744_wp, 0.93204996_wp, 0.80000000_wp, & - 0.30000000_wp, 0.80000000_wp, 0.90930774_wp, 0.30000000_wp, 1.13114016_wp, & - 1.06981655_wp, 1.42134411_wp, 1.09146204_wp, 1.14487481_wp, 0.93238901_wp, & - 1.66030803_wp, 1.03734066_wp, 1.21328994_wp, 0.96459170_wp, 0.70218231_wp, & - 0.94458397_wp, 0.87849331_wp, 1.04104293_wp, 1.01890919_wp, 1.42471942_wp, & - 1.31471665_wp, 0.30000000_wp, 0.99506730_wp, 1.31750068_wp, 0.91790577_wp, & - 1.13352069_wp, 0.90365194_wp, 0.97192416_wp, 1.13693166_wp, 1.13908614_wp, & - 1.03723586_wp, 0.99373444_wp, 0.57959099_wp, 0.80138068_wp, 0.45705909_wp, & - 1.12709787_wp, 0.80213876_wp, 1.37998347_wp, 1.10387200_wp, 0.30000000_wp, & - 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.11415978_wp, 0.95102453_wp, 1.31024463_wp, 1.21914682_wp, & - 0.91559959_wp, 0.99579666_wp, 0.90140483_wp, 1.09420509_wp, 0.02609846_wp, & - 0.49510247_wp, 0.69445869_wp, 0.54304437_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 8.09964704_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 2.23420044_wp, 1.80633279_wp, 2.22319193_wp, 3.56359195_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 3.62926820_wp, & - 0.26212102_wp, 0.15334756_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.37162766_wp, 2.02275702_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 2.61716906_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfnff_alpb_water = gbsa_parameter ( & - 80.20000000_wp, & - 18.00000000_wp, & - 1.00000000_wp, & - 1.50557042_wp, & - 1.06150499_wp, & - 0.22900284_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -0.15861883_wp, 1.11594265_wp, -7.17262733_wp, -17.28107859_wp, -0.96421647_wp, & - -0.16966314_wp, -2.70277311_wp, 2.89514689_wp, 1.98447303_wp, 0.95766585_wp, & - -4.94057825_wp, -1.85045313_wp, -1.10297774_wp, 0.97147181_wp, 0.89398382_wp, & - -0.32728918_wp, -0.27256222_wp, -0.29313565_wp, -4.45151590_wp, -10.00272040_wp, & - -9.27577265_wp, -8.39532691_wp, -3.18714094_wp, -5.89756827_wp, -5.26519533_wp, & - -4.21402518_wp, 7.93823603_wp, -0.52337914_wp, -1.18971907_wp, -2.75196775_wp, & - -1.81053577_wp, -0.06534136_wp, -0.68264403_wp, -0.32885513_wp, -0.52360079_wp, & - 0.10756154_wp, -3.76447879_wp, -12.84754008_wp, -8.60985765_wp, -1.46041163_wp, & - -1.40356029_wp, -6.47985172_wp, -9.81735491_wp, -0.07563608_wp, 1.91606420_wp, & - -1.38143122_wp, -0.99090616_wp, -2.32313747_wp, -2.72603058_wp, -0.32241906_wp, & - -0.66066552_wp, -0.64330823_wp, -0.80037265_wp, -0.08095751_wp, -4.58038752_wp, & - -9.12394983_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -4.44071529_wp, -4.15890530_wp, -1.74312606_wp, -4.88122538_wp, & - 0.90285768_wp, -0.25777571_wp, 0.28688631_wp, 0.34330686_wp, -0.67763269_wp, & - -1.94362971_wp, -0.57751205_wp, -1.31417032_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.80000000_wp, 1.98704003_wp, 0.30000000_wp, 0.06202811_wp, 1.00916124_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.30000000_wp, & - 0.30000000_wp, 0.30000000_wp, 1.01227524_wp, 0.70612764_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.30000000_wp, 0.30000000_wp, 1.36850025_wp, & - 1.02356918_wp, 1.11617092_wp, 1.00438013_wp, 1.10854209_wp, 1.53109997_wp, & - 1.54540589_wp, 1.54627200_wp, 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, & - 0.07873819_wp, 0.60269164_wp, 0.85091800_wp, 0.95658547_wp, 1.46537342_wp, & - 0.77976218_wp, 2.53932466_wp, 0.30000000_wp, 1.11149064_wp, 1.12015423_wp, & - 0.86802421_wp, 1.33757902_wp, 0.96535450_wp, 1.65520660_wp, 0.78718030_wp, & - 1.79999072_wp, 0.82592786_wp, 0.09544964_wp, 0.44276722_wp, 0.30000000_wp, & - 1.11093523_wp, 0.65427835_wp, 1.21196701_wp, 1.31594916_wp, 0.30000000_wp, & - 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.19510330_wp, 1.30392443_wp, 1.25146200_wp, 0.93400003_wp, & - 0.97358897_wp, 1.18537490_wp, 0.80000000_wp, 0.80000000_wp, 0.86671486_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 8.39419538_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 4.06977302_wp, 1.25166226_wp, 1.21560073_wp, 0.37001989_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 5.88337049_wp, & - 0.45453610_wp, 2.03667543_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.37162766_wp, 2.02275702_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 2.61716906_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_woctanol.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_woctanol.fh deleted file mode 100644 index 2465cf1..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_alpb_woctanol.fh +++ /dev/null @@ -1,198 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_alpb_woctanol = gbsa_parameter ( & - 9.86290000_wp, & - 130.23000000_wp, & - 0.83000000_wp, & - 1.89046483_wp, & - 0.85484238_wp, & - 2.12513670_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -0.92219873_wp, 0.17797378_wp, -8.17050925_wp, -7.65380739_wp, -1.72130514_wp, & - -2.31099379_wp, -0.59404323_wp, 0.56273267_wp, 0.12904692_wp, -0.05878552_wp, & - -8.17638304_wp, -2.84673030_wp, -2.70229684_wp, -0.91280598_wp, -1.76029273_wp, & - -1.82582857_wp, -1.57389400_wp, -0.93627572_wp, -1.92353093_wp, -2.56251678_wp, & - -4.35500206_wp, -1.54577684_wp, -2.67031704_wp, -3.94079102_wp, -4.12614130_wp, & - -3.16596342_wp, 2.11832903_wp, -2.52765304_wp, -2.13987282_wp, -3.73811352_wp, & - 0.00000000_wp, -1.49534547_wp, -2.54959649_wp, -1.90553653_wp, -1.96928812_wp, & - -0.96604482_wp, -2.06586737_wp, -3.57528162_wp, 0.00000000_wp, 0.94692619_wp, & - -3.22974019_wp, 3.22382287_wp, -6.80157139_wp, 0.13840700_wp, -0.76788810_wp, & - -2.95573016_wp, -2.18702153_wp, -1.25585210_wp, -3.19801106_wp, -1.47696903_wp, & - -2.43114417_wp, -2.33408011_wp, -2.13156263_wp, -1.03206842_wp, -2.83861790_wp, & - -2.62662931_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -2.19864270_wp, -3.75145103_wp, -0.07626679_wp, -5.49937931_wp, & - -2.13717756_wp, -3.33748263_wp, -2.67936035_wp, -2.14306878_wp, -1.35437504_wp, & - -2.15308814_wp, -2.30499781_wp, -1.39325323_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.62694400_wp, 0.30000000_wp, 0.97109809_wp, 1.00488371_wp, 0.99095765_wp, & - 0.69146095_wp, 0.30000000_wp, 0.30000000_wp, 0.28029123_wp, 0.06991508_wp, & - 0.04834051_wp, 1.05096871_wp, 0.99432264_wp, 0.79507419_wp, 0.70744991_wp, & - 0.64739185_wp, 0.30000000_wp, 0.92786032_wp, 0.30000000_wp, 1.42532384_wp, & - 0.99810251_wp, 1.05324997_wp, 1.19486881_wp, 1.04847907_wp, 1.12157675_wp, & - 1.10214433_wp, 0.94643022_wp, 0.97281771_wp, 0.99797504_wp, 0.45145007_wp, & - 1.12420265_wp, 0.68520829_wp, 1.15629435_wp, 1.19436684_wp, 1.06240165_wp, & - 0.30000000_wp, 0.30000000_wp, 0.68020607_wp, 1.54032209_wp, 1.24088082_wp, & - 1.00144739_wp, 1.41123482_wp, 1.14724231_wp, 1.05661029_wp, 1.02203835_wp, & - 0.96289076_wp, 1.17147561_wp, 0.41872251_wp, 0.92479741_wp, 0.87713967_wp, & - 1.05669761_wp, 0.88314877_wp, 1.43409825_wp, 0.69501212_wp, 1.03271362_wp, & - 0.30000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.19760350_wp, 1.05509528_wp, 1.32055295_wp, 1.06560908_wp, & - 1.03810957_wp, 1.34935966_wp, 1.18284767_wp, 1.05702039_wp, 1.24907739_wp, & - 0.60123427_wp, 0.79965069_wp, 1.10915658_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 4.31223409_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 1.40405882_wp, 0.42231686_wp, 0.25536336_wp, 0.94857820_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 3.69766219_wp, & - 3.75587768_wp, 1.87883478_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 1.97758816_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 1.55106831_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_alpb_woctanol = gbsa_parameter ( & - 9.86290000_wp, & - 130.23000000_wp, & - 0.83000000_wp, & - 1.61503543_wp, & - 0.48474691_wp, & - 1.57636999_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.16531035_wp, 0.15400251_wp, -7.29505708_wp, -6.92108479_wp, -1.90066124_wp, & - -2.39668191_wp, -1.93160159_wp, 1.09209376_wp, 0.32771424_wp, -0.00692900_wp, & - -10.04402154_wp, -3.29244006_wp, -2.11370570_wp, -0.17668798_wp, -2.22054477_wp, & - -2.08917815_wp, -1.67594007_wp, -0.72693210_wp, -1.41680106_wp, -3.25078235_wp, & - -4.31771202_wp, -3.56728566_wp, -2.79213857_wp, -7.17461986_wp, -5.03691775_wp, & - -4.12095913_wp, -3.11311579_wp, -1.67264344_wp, -1.53159485_wp, -4.10993799_wp, & - -2.92842594_wp, -2.13168832_wp, -2.85015528_wp, -1.49735630_wp, -2.02695519_wp, & - -0.82672883_wp, -2.16257109_wp, -4.30867113_wp, -5.48068119_wp, 2.96187570_wp, & - -3.38544740_wp, -1.72989709_wp, -7.03494832_wp, -4.81575078_wp, -1.12140213_wp, & - -2.37375979_wp, -2.55847796_wp, -1.88753081_wp, -3.05082878_wp, -1.29182261_wp, & - -2.66606103_wp, -2.49069454_wp, -2.19407569_wp, -0.76000453_wp, -2.14509302_wp, & - -4.94583201_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -0.57355318_wp, -2.14357748_wp, -3.46058590_wp, -7.44068284_wp, & - -5.63337544_wp, -2.44278043_wp, -2.20054033_wp, -2.03319381_wp, -2.11730852_wp, & - -2.40760023_wp, -2.12279947_wp, -1.71809404_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.79740323_wp, 1.42704421_wp, 0.30000000_wp, 0.84930829_wp, 0.94053705_wp, & - 0.71294102_wp, 0.41315557_wp, 0.10903752_wp, 0.54083051_wp, 1.49011806_wp, & - 0.30000000_wp, 1.13700779_wp, 0.79561367_wp, 0.81464854_wp, 0.78522026_wp, & - 0.94325024_wp, 0.59762370_wp, 0.87618008_wp, 0.30000000_wp, 1.25627726_wp, & - 0.99040000_wp, 1.05129906_wp, 1.16850823_wp, 1.21731707_wp, 1.17468219_wp, & - 1.11410026_wp, 1.46827948_wp, 1.12202311_wp, 1.00062525_wp, 1.18824199_wp, & - 1.13090107_wp, 0.88700962_wp, 1.13804632_wp, 1.23577058_wp, 1.16618260_wp, & - 0.95747171_wp, 0.30000000_wp, 0.59614255_wp, 1.49375672_wp, 0.95206613_wp, & - 1.21021349_wp, 1.56301734_wp, 1.06430351_wp, 1.38889074_wp, 1.27424891_wp, & - 1.13131865_wp, 1.26716290_wp, 1.18569309_wp, 0.78154893_wp, 0.83488723_wp, & - 1.11082387_wp, 0.07128553_wp, 1.33670711_wp, 0.86747398_wp, 0.30000000_wp, & - 0.99793477_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.28484313_wp, 1.04263261_wp, 1.31898601_wp, 1.22064579_wp, & - 1.07815523_wp, 1.44458556_wp, 1.16104008_wp, 1.10531249_wp, 1.32222214_wp, & - 0.70207407_wp, 0.98315389_wp, 1.13356860_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 6.78861979_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 2.92814324_wp, 3.68750347_wp, 1.48885028_wp, 0.01079927_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.02936796_wp, & - 0.08907567_wp, 0.08617914_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.01057765_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 3.18651808_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfnff_alpb_woctanol = gbsa_parameter ( & - 9.86290000_wp, & - 130.23000000_wp, & - 0.83000000_wp, & - 1.70928005_wp, & - 0.46659668_wp, & - 1.58925570_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.21641888_wp, 0.15808463_wp, -7.36300479_wp, -7.22866726_wp, -1.89346056_wp, & - -2.29522034_wp, -2.05405497_wp, 0.94076726_wp, 0.18711821_wp, -0.00720355_wp, & - -9.19396808_wp, -3.29665413_wp, -1.74753687_wp, -0.37759843_wp, -2.12305350_wp, & - -2.35568317_wp, -1.87898086_wp, -0.69280396_wp, -1.44724493_wp, -3.25586585_wp, & - -3.67422763_wp, 1.40975273_wp, -2.92105250_wp, -6.30425581_wp, -2.91719185_wp, & - -1.56460814_wp, 19.43529496_wp, 5.01624593_wp, -0.94478845_wp, -3.66403500_wp, & - -2.95950740_wp, -2.22354062_wp, -2.87946811_wp, -1.43221794_wp, -1.95098311_wp, & - -0.81908933_wp, -2.13009882_wp, -2.21431394_wp, -9.50300762_wp, -0.13238407_wp, & - -9.16204377_wp, -4.21919442_wp, 9.93151537_wp, -22.85799520_wp, 4.05080801_wp, & - 3.79288692_wp, -2.14258794_wp, -3.07795145_wp, -3.09541908_wp, -1.31263843_wp, & - -2.70400623_wp, -2.55703467_wp, -2.25059082_wp, -0.75559959_wp, -2.01200663_wp, & - -4.99455126_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -1.02939341_wp, -2.32179232_wp, 10.08930797_wp, 1.84034639_wp, & - 5.88795037_wp, 2.08544403_wp, -1.10022004_wp, -1.02018075_wp, -1.96795169_wp, & - -2.58541813_wp, -1.71845882_wp, -1.71899103_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.98908547_wp, 1.51747332_wp, 0.30000000_wp, 0.86940788_wp, 0.94762360_wp, & - 0.81529389_wp, 0.64937455_wp, 0.30000000_wp, 0.30000000_wp, 1.93141383_wp, & - 0.30000000_wp, 1.09097624_wp, 0.76555022_wp, 0.80902402_wp, 0.66316547_wp, & - 1.02763420_wp, 0.62233747_wp, 1.24017219_wp, 0.30000000_wp, 1.25670792_wp, & - 0.99094313_wp, 1.09746596_wp, 1.24046306_wp, 1.21618372_wp, 0.72000151_wp, & - 1.21183029_wp, 0.82167731_wp, 1.30265307_wp, 1.05094257_wp, 1.13194092_wp, & - 1.12763372_wp, 0.91487003_wp, 1.13089483_wp, 1.23600701_wp, 1.09575062_wp, & - 1.07212893_wp, 0.30000000_wp, 2.83022124_wp, 1.43216794_wp, 1.06921885_wp, & - 1.27940521_wp, 0.90872433_wp, 0.80000000_wp, 1.33302088_wp, 0.85424985_wp, & - 1.11049284_wp, 1.27142651_wp, 1.09090467_wp, 0.79401541_wp, 0.89217043_wp, & - 1.10476291_wp, 0.66121836_wp, 1.35873651_wp, 1.01715577_wp, 0.30000000_wp, & - 0.97915952_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.15286879_wp, 1.04594370_wp, 0.67987256_wp, 0.80000000_wp, & - 0.80000000_wp, 0.91139713_wp, 0.99842861_wp, 1.09020761_wp, 1.30874856_wp, & - 0.79395413_wp, 0.98597854_wp, 1.13055647_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 6.72807729_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 3.61297394_wp, 3.02014723_wp, 1.79329814_wp, 0.27228162_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.01147421_wp, & - 1.50532036_wp, 1.62200766_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.01568869_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 2.53740347_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_acetone.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_acetone.fh deleted file mode 100644 index 9bbc5d5..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_acetone.fh +++ /dev/null @@ -1,132 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_acetone = gbsa_parameter ( & - 20.70000000_wp, & - 58.08000000_wp, & - 0.79000000_wp, & - 1.54870752_wp, & - 0.71032070_wp, & - 1.36853684_wp, & - 0.08071897_wp, & - 0.00000000_wp, & - (/ -0.98731552_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - -2.62406378_wp, 0.30557909_wp, 3.53236786_wp, 0.69497577_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, -2.66183381_wp, & - -2.25139035_wp, -1.24115367_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.59799831_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.76509182_wp, 1.03142132_wp, 0.30000000_wp, 0.50324343_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.88345825_wp, & - 0.71006329_wp, 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 3.43050617_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_acetone = gbsa_parameter ( & - 20.70000000_wp, & - 58.08000000_wp, & - 0.79000000_wp, & - 1.65675010_wp, & - 0.64361954_wp, & - 2.51979630_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.35052056_wp, -0.22296822_wp, -5.04262750_wp, -14.86182554_wp, -2.77732906_wp, & - -3.05982100_wp, -3.56385325_wp, -0.47453149_wp, -0.42644870_wp, -0.17141894_wp, & - -8.65851292_wp, -1.20826112_wp, -1.92238451_wp, -0.30619355_wp, -2.92876387_wp, & - -2.50114233_wp, -1.80493039_wp, -1.24179658_wp, -2.21649285_wp, -0.75268326_wp, & - -3.16207694_wp, 1.59509410_wp, -1.57257145_wp, -5.68467230_wp, -5.36613402_wp, & - -0.90149540_wp, -2.71219536_wp, -3.04972278_wp, -2.20572762_wp, -2.09749626_wp, & - -2.45152845_wp, -2.20749935_wp, -2.42976697_wp, -1.83335522_wp, -2.34857165_wp, & - -1.27206329_wp, -2.08614545_wp, -1.69269681_wp, -6.19230939_wp, -1.48192469_wp, & - 0.38466280_wp, 0.16474694_wp, -5.84551742_wp, -4.52400741_wp, -3.55224345_wp, & - -2.64172170_wp, -2.54937854_wp, -2.09323155_wp, -2.05296176_wp, -1.84057130_wp, & - -1.31300153_wp, -2.42176483_wp, -2.94891199_wp, -0.81937847_wp, -0.92131409_wp, & - 0.03019804_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -1.55172610_wp, 0.77547471_wp, 2.65157697_wp, -2.96355251_wp, & - -1.41394964_wp, -2.51024013_wp, -1.09176895_wp, -1.55086367_wp, -1.29392925_wp, & - -1.17475777_wp, -0.81790548_wp, -0.51629805_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 1.68263846_wp, 0.30000000_wp, 0.47711412_wp, 0.77764618_wp, & - 0.81869146_wp, 1.16315604_wp, 0.30000000_wp, 0.46741656_wp, 1.36279310_wp, & - 0.58743391_wp, 0.85928910_wp, 0.74075884_wp, 0.89163639_wp, 1.02191782_wp, & - 0.98823912_wp, 0.69742753_wp, 0.72391786_wp, 0.86209653_wp, 0.30000000_wp, & - 1.05533700_wp, 0.97114178_wp, 1.09321216_wp, 1.28918510_wp, 0.84911412_wp, & - 0.90457266_wp, 0.87378999_wp, 1.13913963_wp, 0.69407097_wp, 0.97502881_wp, & - 0.74311478_wp, 0.88912064_wp, 1.02181042_wp, 1.01842942_wp, 0.59847219_wp, & - 0.77197542_wp, 0.30000000_wp, 0.36494523_wp, 1.29509188_wp, 1.12574788_wp, & - 1.15038074_wp, 0.73458769_wp, 1.12413515_wp, 1.17933034_wp, 1.16585309_wp, & - 1.12183143_wp, 0.86663082_wp, 0.97478728_wp, 0.72623178_wp, 0.87309444_wp, & - 0.83184244_wp, 0.77606826_wp, 0.65422829_wp, 1.02989339_wp, 0.61555311_wp, & - 0.81124127_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.17454721_wp, 1.00508147_wp, 0.72972913_wp, 0.92536799_wp, & - 0.85964956_wp, 1.09012568_wp, 1.15844634_wp, 0.99209834_wp, 0.67098071_wp, & - 0.70672300_wp, 0.90036977_wp, 0.59639286_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 7.19793177_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_acetonitrile.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_acetonitrile.fh deleted file mode 100644 index df8d88c..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_acetonitrile.fh +++ /dev/null @@ -1,132 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_acetonitrile = gbsa_parameter ( & - 37.50000000_wp, & - 41.05000000_wp, & - 0.78600000_wp, & - 1.47748206_wp, & - 0.68742935_wp, & - 2.64820749_wp, & - 0.08775281_wp, & - 0.00000000_wp, & - (/ -0.87712422_wp, 0.05854086_wp, -10.96034929_wp, -9.05632727_wp, -2.68691944_wp, & - -2.80630928_wp, -0.55783053_wp, 3.21467852_wp, 0.44043396_wp, -0.21263168_wp, & - -6.19880808_wp, -17.96274370_wp, -4.29427245_wp, -0.33536836_wp, -3.05011828_wp, & - -2.54644283_wp, -1.47759772_wp, -0.58036166_wp, -6.36214363_wp, -11.51304700_wp, & - -8.48214683_wp, -0.96377586_wp, -9.09160488_wp, -9.30415276_wp, -7.67714793_wp, & - -3.23870810_wp, -4.54522486_wp, -3.75345418_wp, -2.67747060_wp, -11.63964312_wp, & - -2.84557745_wp, -1.81022129_wp, -2.23036924_wp, -1.87520424_wp, -2.61823231_wp, & - -0.74884886_wp, -5.65659118_wp, -14.21180242_wp, -12.50073307_wp, 0.28439278_wp, & - -4.46553278_wp, -8.22344111_wp, 1.00000000_wp, -3.86401927_wp, -0.46353771_wp, & - -2.11061586_wp, -2.36522407_wp, -2.34938047_wp, -2.91312353_wp, -1.36067206_wp, & - -1.19642367_wp, -1.89574272_wp, -3.01899181_wp, -0.67042026_wp, -4.48041171_wp, & - -11.42298821_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, -2.82120676_wp, -3.58303568_wp, -2.88564787_wp, -7.67575403_wp, & - -2.07705636_wp, -1.93914190_wp, -2.84112970_wp, -2.37551268_wp, -1.05373370_wp, & - -3.01337371_wp, -0.66386840_wp, -0.50281089_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 0.60515909_wp, 1.91196227_wp, 1.25655379_wp, 1.18575295_wp, 0.84370639_wp, & - 0.80838262_wp, 1.06660397_wp, 0.30000000_wp, 0.64855180_wp, 1.63595010_wp, & - 1.04490918_wp, 1.27088204_wp, 1.04262981_wp, 0.88432057_wp, 0.90112086_wp, & - 0.74658950_wp, 0.65699448_wp, 1.30915859_wp, 1.17193619_wp, 1.22772112_wp, & - 0.92834987_wp, 0.95381415_wp, 1.08974484_wp, 1.09832095_wp, 0.93926096_wp, & - 0.84342704_wp, 0.82932941_wp, 0.98431663_wp, 0.83273417_wp, 0.92841938_wp, & - 0.49296618_wp, 0.81718039_wp, 0.90669904_wp, 0.85462954_wp, 0.97132706_wp, & - 1.29800773_wp, 1.02625667_wp, 1.21642482_wp, 1.34596356_wp, 1.07828588_wp, & - 1.08403943_wp, 0.72629720_wp, 0.80000000_wp, 0.91014466_wp, 0.95888983_wp, & - 1.03724923_wp, 1.21081189_wp, 1.34333032_wp, 0.73358908_wp, 0.72962380_wp, & - 0.84041472_wp, 0.93791884_wp, 0.75947406_wp, 1.08689045_wp, 1.00889930_wp, & - 0.87968799_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.99347231_wp, 0.99499187_wp, 1.11573218_wp, 1.10241914_wp, & - 0.80988747_wp, 0.94943528_wp, 0.85477814_wp, 1.39477093_wp, 1.31876099_wp, & - 1.22263329_wp, 1.05252130_wp, 1.05662068_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 2.92281633_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_acetonitrile = gbsa_parameter ( & - 37.50000000_wp, & - 41.05000000_wp, & - 0.78600000_wp, & - 1.58004143_wp, & - 0.71601842_wp, & - 1.28468468_wp, & - 0.07296421_wp, & - 0.00000000_wp, & - (/ -0.91538847_wp, 0.15234619_wp, -7.77378577_wp, -17.93775240_wp, -2.10694211_wp, & - -2.78961759_wp, -3.32818512_wp, -0.94755319_wp, 0.06710156_wp, 0.10584741_wp, & - -9.10281342_wp, -3.55578700_wp, -1.90531205_wp, 1.95226545_wp, -2.76227950_wp, & - -1.78498735_wp, -1.30097036_wp, -0.18242070_wp, -4.08583476_wp, -6.43687313_wp, & - -9.35837397_wp, -4.01862104_wp, -7.95029899_wp, -5.64763612_wp, -1.14154207_wp, & - 5.85308733_wp, -1.48766221_wp, -1.65918476_wp, -1.47081683_wp, -3.94441452_wp, & - -3.39577984_wp, -1.40001480_wp, -2.13471267_wp, -1.16599951_wp, -1.86875461_wp, & - -0.27263929_wp, -4.15449115_wp, -6.49642216_wp, -11.08875150_wp, -9.46824193_wp, & - -7.58212146_wp, -4.24174944_wp, -5.43919729_wp, -3.07954066_wp, -0.36964868_wp, & - -1.92106303_wp, -1.82882366_wp, -0.62939289_wp, -3.94123861_wp, -1.28889054_wp, & - -1.15583378_wp, -2.21088690_wp, -2.50433473_wp, -0.60989805_wp, -5.59772238_wp, & - -6.07271917_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -10.23295074_wp, -4.78617129_wp, 2.30200939_wp, -2.47626969_wp, & - -1.55610789_wp, -0.43062370_wp, -0.58459165_wp, -0.50729560_wp, -2.25016445_wp, & - -2.30570264_wp, -0.71895676_wp, -0.69913215_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.84000577_wp, 1.93662293_wp, 0.75713741_wp, 0.70280267_wp, 0.66801866_wp, & - 0.80702432_wp, 1.05090013_wp, 0.30000000_wp, 0.63060017_wp, 1.51948779_wp, & - 0.86566219_wp, 0.58291039_wp, 0.71824983_wp, 0.86677510_wp, 0.82593733_wp, & - 0.89899941_wp, 0.63868352_wp, 0.96358133_wp, 0.66545251_wp, 0.80480817_wp, & - 0.95014908_wp, 1.02157323_wp, 1.09777786_wp, 1.02819731_wp, 0.85941838_wp, & - 0.76594459_wp, 0.43395433_wp, 0.73254098_wp, 0.53395683_wp, 0.95050256_wp, & - 0.74795875_wp, 0.80760598_wp, 0.82987365_wp, 0.76466789_wp, 0.76000744_wp, & - 1.05463409_wp, 0.61531078_wp, 0.58475465_wp, 1.33976895_wp, 1.03559080_wp, & - 1.14844125_wp, 0.72979791_wp, 1.00608294_wp, 0.97907242_wp, 0.93346416_wp, & - 0.95757943_wp, 0.88025086_wp, 0.30000000_wp, 0.86304168_wp, 0.78311535_wp, & - 0.70994875_wp, 0.81604514_wp, 0.65793507_wp, 0.96082869_wp, 0.81013575_wp, & - 0.89928709_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.04125551_wp, 0.75085024_wp, 0.74226336_wp, 0.91221781_wp, & - 0.71806441_wp, 0.81940683_wp, 1.12043056_wp, 0.30000000_wp, 0.80898668_wp, & - 0.74848486_wp, 0.64544462_wp, 0.66087041_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 5.69994162_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_benzene.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_benzene.fh deleted file mode 100644 index 5a1c3fe..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_benzene.fh +++ /dev/null @@ -1,132 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_benzene = gbsa_parameter ( & - 7.00000000_wp, & - 78.11000000_wp, & - 0.86700000_wp, & - 1.59772343_wp, & - 0.64164499_wp, & - 2.65359512_wp, & - 0.28199945_wp, & - 0.00000000_wp, & - (/ -1.52312760_wp, -0.47678463_wp, -7.62380554_wp, -6.90812975_wp, -2.83158018_wp, & - -2.92375089_wp, -0.80591624_wp, 0.79482640_wp, -0.63332208_wp, -0.27278544_wp, & - -7.63345991_wp, -10.62235584_wp, -3.00565892_wp, -0.45505795_wp, -3.13584269_wp, & - -2.57652857_wp, -2.09566380_wp, -1.33010780_wp, -6.25286814_wp, -7.64027873_wp, & - -5.85238752_wp, -2.42931989_wp, -5.86570370_wp, -11.73973648_wp, -5.98736548_wp, & - -3.30804991_wp, -3.53465626_wp, -3.02206125_wp, -2.58097950_wp, -6.79254306_wp, & - -2.65124749_wp, -2.33551214_wp, -2.41220535_wp, -1.81406443_wp, -2.50620689_wp, & - -1.42840445_wp, -6.52812645_wp, -9.53201953_wp, -8.05597510_wp, 2.39232808_wp, & - -3.18814624_wp, 0.36154727_wp, 0.00000000_wp, -3.92310422_wp, -1.06032777_wp, & - -2.07890670_wp, -3.09915062_wp, -2.19810693_wp, -2.67057919_wp, -1.71200090_wp, & - -1.93164354_wp, -2.12255908_wp, -3.05822619_wp, -1.51437103_wp, -2.69459743_wp, & - -7.02947565_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -3.43977123_wp, -2.91379030_wp, -1.83568969_wp, -9.36954475_wp, & - -1.59529996_wp, -1.87150137_wp, -1.77935600_wp, -2.23002166_wp, -1.17716732_wp, & - -2.83594104_wp, -0.89073737_wp, -0.72715773_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.59677857_wp, 1.76929017_wp, 1.23211723_wp, 0.96953016_wp, 0.85327734_wp, & - 0.87412731_wp, 1.04113131_wp, 0.94134128_wp, 0.60103713_wp, 1.43204334_wp, & - 1.25452792_wp, 1.22631016_wp, 0.93369080_wp, 0.91665550_wp, 0.88636585_wp, & - 0.80104483_wp, 0.85591347_wp, 1.12386362_wp, 1.16665338_wp, 1.36878004_wp, & - 0.99178698_wp, 0.98978835_wp, 1.06853285_wp, 0.94022134_wp, 0.75038502_wp, & - 0.92518355_wp, 0.89334771_wp, 1.04110771_wp, 0.57953935_wp, 0.57989441_wp, & - 1.01601655_wp, 0.80917147_wp, 0.99263049_wp, 0.92749899_wp, 0.41146042_wp, & - 1.08464627_wp, 1.07152274_wp, 1.28906739_wp, 1.29996342_wp, 1.31999377_wp, & - 1.10573275_wp, 0.87109897_wp, 0.80000000_wp, 1.11439105_wp, 1.01989383_wp, & - 1.12955327_wp, 1.31221601_wp, 1.65514191_wp, 0.74871587_wp, 0.76769207_wp, & - 1.20800631_wp, 1.07316024_wp, 0.79441455_wp, 0.91117165_wp, 1.01986808_wp, & - 0.67396733_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.17472851_wp, 1.02353501_wp, 0.92359467_wp, 0.99264541_wp, & - 0.84587036_wp, 1.02358725_wp, 1.03471038_wp, 1.50286433_wp, 1.51200187_wp, & - 1.16407973_wp, 1.20948300_wp, 1.07081432_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_benzene = gbsa_parameter ( & - 7.00000000_wp, & - 78.11000000_wp, & - 0.86700000_wp, & - 1.56864732_wp, & - 0.74685442_wp, & - 2.83877748_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.50694301_wp, -0.52051145_wp, -5.30073377_wp, -11.52852601_wp, -2.92421984_wp, & - -2.65057861_wp, -2.87903272_wp, -1.37047180_wp, -0.48751187_wp, -0.30335830_wp, & - -5.94144474_wp, -1.48761509_wp, -2.06008258_wp, -0.86298441_wp, -2.84657014_wp, & - -2.43262928_wp, -1.85698137_wp, -1.25700282_wp, -2.16031353_wp, -0.65822232_wp, & - -5.77869522_wp, 0.19701829_wp, -4.70251132_wp, -2.05253608_wp, -2.51893952_wp, & - -0.49254574_wp, 10.20719293_wp, -1.50073871_wp, -2.39361059_wp, -2.35183965_wp, & - -2.44012978_wp, -2.20936107_wp, -2.35747455_wp, -1.74209746_wp, -2.29085994_wp, & - -1.41351533_wp, -2.21343671_wp, -1.56167296_wp, -5.99538644_wp, -0.56598164_wp, & - -4.47132656_wp, -2.43646746_wp, -3.71304534_wp, -2.72229012_wp, -1.77275188_wp, & - -2.22658489_wp, -2.55569323_wp, -2.52509589_wp, -2.52561356_wp, -1.90592090_wp, & - -2.01762201_wp, -2.39747582_wp, -2.87046623_wp, -1.00461466_wp, -0.24711217_wp, & - -0.30616722_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -0.74328559_wp, -3.65652173_wp, 2.99783090_wp, -0.43508472_wp, & - -0.36780192_wp, -2.26238181_wp, -1.30799380_wp, -1.49987551_wp, -1.63838071_wp, & - -1.30994279_wp, -0.95435762_wp, -0.99905842_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 1.53998804_wp, 0.67578863_wp, 0.97377845_wp, 0.81140818_wp, & - 0.70398030_wp, 1.32614006_wp, 0.85560034_wp, 0.62220267_wp, 1.32703368_wp, & - 0.74891818_wp, 0.30000000_wp, 0.68528486_wp, 0.90746438_wp, 0.90580718_wp, & - 0.94868883_wp, 0.77839591_wp, 0.72209903_wp, 0.69511400_wp, 0.30000000_wp, & - 1.05559918_wp, 1.05826730_wp, 1.04042554_wp, 0.80035125_wp, 0.89695582_wp, & - 0.98962185_wp, 0.63768205_wp, 1.02347946_wp, 0.72529321_wp, 0.46166339_wp, & - 0.70264395_wp, 0.79017965_wp, 0.69270983_wp, 0.94010259_wp, 0.30000000_wp, & - 0.65877050_wp, 0.30000000_wp, 0.65424275_wp, 1.07262150_wp, 0.73384526_wp, & - 1.04760606_wp, 0.76043320_wp, 1.19945969_wp, 0.88344350_wp, 0.80070141_wp, & - 1.17400917_wp, 0.94331092_wp, 0.72523165_wp, 0.76250523_wp, 0.73447181_wp, & - 0.55871535_wp, 0.66384378_wp, 0.59834033_wp, 0.79993610_wp, 0.59824016_wp, & - 0.49615254_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.77923135_wp, 0.92170732_wp, 0.70388295_wp, 0.89972537_wp, & - 0.97299413_wp, 0.85244821_wp, 1.09001850_wp, 0.95252827_wp, 0.60967486_wp, & - 0.78738062_wp, 0.90805503_wp, 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_ch2cl2.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_ch2cl2.fh deleted file mode 100644 index f1c56e6..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_ch2cl2.fh +++ /dev/null @@ -1,132 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_ch2cl2 = gbsa_parameter ( & - 7.00000000_wp, & - 84.93000000_wp, & - 1.33000000_wp, & - 1.49289571_wp, & - 0.52215757_wp, & - 2.22507118_wp, & - 0.33897497_wp, & - 0.00000000_wp, & - (/ -1.32703321_wp, -0.52472152_wp, -9.25425592_wp, -5.81831879_wp, -3.13024400_wp, & - -2.79555517_wp, -0.35247454_wp, 1.19202618_wp, -0.03585866_wp, -0.29949390_wp, & - -7.92357453_wp, -11.00290038_wp, -3.38013987_wp, -0.78352680_wp, -3.78476835_wp, & - -2.90899437_wp, -2.27746883_wp, -1.29940615_wp, -10.85488061_wp, -8.96175700_wp, & - -7.25550968_wp, -3.24485081_wp, -7.90349523_wp, -8.52451461_wp, -6.39316195_wp, & - -5.24592357_wp, 2.18080480_wp, -2.90586679_wp, -3.15688118_wp, -4.88062521_wp, & - -2.39355003_wp, -2.75774665_wp, -2.72538107_wp, -1.88469642_wp, -2.62331269_wp, & - -1.39939248_wp, -8.69502633_wp, -11.82948020_wp, -8.03159818_wp, 4.72129925_wp, & - -4.31154873_wp, 0.54995200_wp, 0.00000000_wp, -3.61184221_wp, -0.40590200_wp, & - -2.07839584_wp, -2.00520077_wp, -1.99324045_wp, -2.76795188_wp, -1.99464023_wp, & - -1.99697106_wp, -2.32600325_wp, -3.53478011_wp, -1.48329464_wp, -6.87881931_wp, & - -10.54299824_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -2.86376376_wp, -3.40060712_wp, -0.90694603_wp, -6.35403767_wp, & - -2.32194914_wp, -1.60393721_wp, -1.65185582_wp, -1.82762893_wp, -0.90397597_wp, & - -3.61999897_wp, -1.04204880_wp, -1.19039351_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.49838916_wp, 2.00984976_wp, 1.06201144_wp, 0.62158574_wp, 0.82561872_wp, & - 0.82782356_wp, 0.99407173_wp, 0.91522366_wp, 0.66931993_wp, 1.92443743_wp, & - 0.91116983_wp, 0.70288557_wp, 0.96732652_wp, 0.90542449_wp, 0.85547741_wp, & - 0.69562335_wp, 0.92545456_wp, 1.40510832_wp, 1.27943277_wp, 1.02064161_wp, & - 1.16813955_wp, 1.02426632_wp, 1.12897184_wp, 1.22500754_wp, 1.11474485_wp, & - 1.09542472_wp, 1.05958267_wp, 1.07798345_wp, 0.80867616_wp, 0.69314726_wp, & - 0.61129323_wp, 0.87608151_wp, 0.92464053_wp, 0.52656828_wp, 0.76471565_wp, & - 1.34557402_wp, 1.06992827_wp, 1.16401722_wp, 1.29257405_wp, 1.29874357_wp, & - 1.15498478_wp, 1.28654971_wp, 0.80000000_wp, 0.92506787_wp, 1.08841600_wp, & - 1.23219707_wp, 0.90724530_wp, 1.77813654_wp, 0.73368755_wp, 0.72896231_wp, & - 0.99196507_wp, 0.94684247_wp, 0.30000000_wp, 0.30000000_wp, 1.09111407_wp, & - 0.80881589_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.07605546_wp, 1.07156566_wp, 1.09579855_wp, 1.15114384_wp, & - 1.10164874_wp, 1.05961508_wp, 1.01308681_wp, 1.26300191_wp, 1.03078132_wp, & - 1.05939620_wp, 0.92887439_wp, 1.12866218_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_ch2cl2 = gbsa_parameter ( & - 8.93000000_wp, & - 84.93000000_wp, & - 1.33000000_wp, & - 1.49173776_wp, & - 0.71987590_wp, & - 2.78666238_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.67483197_wp, -0.28713779_wp, -7.28249734_wp, -11.10448635_wp, -2.97926593_wp, & - -2.30638085_wp, -3.91770623_wp, -1.96047477_wp, -0.38570179_wp, -0.32043258_wp, & - -7.43382511_wp, -1.48312893_wp, -2.11112995_wp, -0.93434902_wp, -3.26752265_wp, & - -2.64055173_wp, -1.85302233_wp, -1.24950227_wp, -2.45911060_wp, -0.61295300_wp, & - -6.16964256_wp, 0.87316316_wp, -5.29681429_wp, -4.37951961_wp, -3.36703719_wp, & - -0.95611020_wp, -0.26245490_wp, -2.58768316_wp, -2.40997046_wp, -2.23826109_wp, & - -2.77874024_wp, -2.12445881_wp, -2.49574917_wp, -2.03984242_wp, -2.22755851_wp, & - -1.30924871_wp, -2.42521782_wp, -2.49375000_wp, -6.68783790_wp, -3.24094807_wp, & - -5.65031864_wp, -2.64322557_wp, -4.42697921_wp, -3.59693016_wp, -4.13311484_wp, & - -2.53125329_wp, -2.55410088_wp, -2.52713527_wp, -2.44600428_wp, -1.82534493_wp, & - -2.00370739_wp, -2.51133071_wp, -3.12670692_wp, -1.00985350_wp, -0.02860836_wp, & - -0.31368515_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -1.92510899_wp, -4.81701127_wp, 6.54778123_wp, -0.92035497_wp, & - -0.98873883_wp, -3.28664078_wp, -1.37270521_wp, -1.55367240_wp, -1.64062167_wp, & - -1.28474651_wp, -0.83375665_wp, -1.17186182_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 1.90514339_wp, 0.74545405_wp, 0.98955654_wp, 0.79197067_wp, & - 0.72425028_wp, 1.26599804_wp, 0.93481893_wp, 0.72717132_wp, 1.38500738_wp, & - 0.74348092_wp, 0.55226520_wp, 0.66038486_wp, 0.88836526_wp, 0.78414576_wp, & - 0.90029067_wp, 0.76019359_wp, 1.24626674_wp, 0.56461834_wp, 0.30000000_wp, & - 0.99276006_wp, 1.04477023_wp, 0.93237272_wp, 0.97376199_wp, 0.86352354_wp, & - 1.19605509_wp, 0.96864127_wp, 0.91897364_wp, 0.68379013_wp, 0.30000000_wp, & - 0.78310817_wp, 0.81062086_wp, 0.66330843_wp, 1.17962734_wp, 0.39287452_wp, & - 1.02712906_wp, 0.30000000_wp, 0.30000000_wp, 0.74799755_wp, 1.11587944_wp, & - 1.11001354_wp, 0.61616658_wp, 1.18388622_wp, 1.12788745_wp, 0.90378457_wp, & - 1.16509468_wp, 0.80141713_wp, 0.77972741_wp, 0.71794731_wp, 0.65212826_wp, & - 0.45343220_wp, 0.74827754_wp, 0.39084153_wp, 0.79960488_wp, 0.43795154_wp, & - 0.51631425_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.06215801_wp, 0.81937375_wp, 0.57889123_wp, 0.83744571_wp, & - 0.93174276_wp, 0.93184186_wp, 1.14567151_wp, 0.93895246_wp, 0.79990900_wp, & - 0.68051400_wp, 0.91962889_wp, 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_chcl3.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_chcl3.fh deleted file mode 100644 index ab3a135..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_chcl3.fh +++ /dev/null @@ -1,132 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_chcl3 = gbsa_parameter ( & - 7.00000000_wp, & - 119.38000000_wp, & - 1.49000000_wp, & - 1.49289571_wp, & - 0.52215757_wp, & - 2.22507118_wp, & - 0.33897497_wp, & - 0.00000000_wp, & - (/ -1.32703321_wp, -0.52472152_wp, -9.25425592_wp, -5.81831879_wp, -3.13024400_wp, & - -2.79555517_wp, -0.35247454_wp, 1.19202618_wp, -0.03585866_wp, -0.29949390_wp, & - -7.92357453_wp, -11.00290038_wp, -3.38013987_wp, -0.78352680_wp, -3.78476835_wp, & - -2.90899437_wp, -2.27746883_wp, -1.29940615_wp, -10.85488061_wp, -8.96175700_wp, & - -7.25550968_wp, -3.24485081_wp, -7.90349523_wp, -8.52451461_wp, -6.39316195_wp, & - -5.24592357_wp, 2.18080480_wp, -2.90586679_wp, -3.15688118_wp, -4.88062521_wp, & - -2.39355003_wp, -2.75774665_wp, -2.72538107_wp, -1.88469642_wp, -2.62331269_wp, & - -1.39939248_wp, -8.69502633_wp, -11.82948020_wp, -8.03159818_wp, 4.72129925_wp, & - -4.31154873_wp, 0.54995200_wp, 0.00000000_wp, -3.61184221_wp, -0.40590200_wp, & - -2.07839584_wp, -2.00520077_wp, -1.99324045_wp, -2.76795188_wp, -1.99464023_wp, & - -1.99697106_wp, -2.32600325_wp, -3.53478011_wp, -1.48329464_wp, -6.87881931_wp, & - -10.54299824_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -2.86376376_wp, -3.40060712_wp, -0.90694603_wp, -6.35403767_wp, & - -2.32194914_wp, -1.60393721_wp, -1.65185582_wp, -1.82762893_wp, -0.90397597_wp, & - -3.61999897_wp, -1.04204880_wp, -1.19039351_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.49838916_wp, 2.00984976_wp, 1.06201144_wp, 0.62158574_wp, 0.82561872_wp, & - 0.82782356_wp, 0.99407173_wp, 0.91522366_wp, 0.66931993_wp, 1.92443743_wp, & - 0.91116983_wp, 0.70288557_wp, 0.96732652_wp, 0.90542449_wp, 0.85547741_wp, & - 0.69562335_wp, 0.92545456_wp, 1.40510832_wp, 1.27943277_wp, 1.02064161_wp, & - 1.16813955_wp, 1.02426632_wp, 1.12897184_wp, 1.22500754_wp, 1.11474485_wp, & - 1.09542472_wp, 1.05958267_wp, 1.07798345_wp, 0.80867616_wp, 0.69314726_wp, & - 0.61129323_wp, 0.87608151_wp, 0.92464053_wp, 0.52656828_wp, 0.76471565_wp, & - 1.34557402_wp, 1.06992827_wp, 1.16401722_wp, 1.29257405_wp, 1.29874357_wp, & - 1.15498478_wp, 1.28654971_wp, 0.80000000_wp, 0.92506787_wp, 1.08841600_wp, & - 1.23219707_wp, 0.90724530_wp, 1.77813654_wp, 0.73368755_wp, 0.72896231_wp, & - 0.99196507_wp, 0.94684247_wp, 0.30000000_wp, 0.30000000_wp, 1.09111407_wp, & - 0.80881589_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.07605546_wp, 1.07156566_wp, 1.09579855_wp, 1.15114384_wp, & - 1.10164874_wp, 1.05961508_wp, 1.01308681_wp, 1.26300191_wp, 1.03078132_wp, & - 1.05939620_wp, 0.92887439_wp, 1.12866218_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_chcl3 = gbsa_parameter ( & - 4.81000000_wp, & - 119.38000000_wp, & - 1.49000000_wp, & - 1.35385322_wp, & - 0.84269108_wp, & - 2.57705263_wp, & - 0.07739664_wp, & - 0.00000000_wp, & - (/ -1.40224249_wp, -0.39918916_wp, -4.35761612_wp, -11.02930731_wp, -2.82022156_wp, & - -2.38013309_wp, -3.07139896_wp, -0.87148912_wp, -0.15390241_wp, -0.42649928_wp, & - -5.62463786_wp, -1.31726393_wp, -2.35594923_wp, -0.69284388_wp, -3.03987986_wp, & - -2.25595026_wp, -1.89157729_wp, -1.33884944_wp, -2.44786705_wp, -0.59935221_wp, & - -5.31492587_wp, -2.20263983_wp, -5.45421204_wp, -3.17341084_wp, -2.45156102_wp, & - -1.13842229_wp, -6.17390060_wp, -1.42694564_wp, -2.15135792_wp, -2.20738066_wp, & - -2.44694263_wp, -2.34870979_wp, -2.37890823_wp, -1.39727148_wp, -2.13180988_wp, & - -1.50187701_wp, -1.93026335_wp, -2.24421001_wp, -6.42889593_wp, -0.24381935_wp, & - -4.66662688_wp, -2.28543446_wp, -3.92096351_wp, -2.21066898_wp, -3.63327137_wp, & - -1.72273738_wp, -2.38332510_wp, -1.72443846_wp, -2.41028874_wp, -1.94271671_wp, & - -1.45599155_wp, -2.29878306_wp, -2.98470401_wp, -1.16737231_wp, -0.71104904_wp, & - -0.16472062_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -1.26072944_wp, -5.01913342_wp, -1.41006655_wp, -4.46088393_wp, & - -1.21496874_wp, -3.15096373_wp, -1.31495436_wp, -1.67104118_wp, -1.49106045_wp, & - -1.35087941_wp, -1.04580405_wp, -1.01233149_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 2.00750187_wp, 1.00481867_wp, 0.30000000_wp, 0.84879465_wp, & - 0.65269211_wp, 1.28114052_wp, 0.94361242_wp, 0.80123358_wp, 1.83594082_wp, & - 0.60112303_wp, 0.56654483_wp, 0.44937919_wp, 0.90402485_wp, 0.47643737_wp, & - 0.77686305_wp, 1.08365036_wp, 1.35379827_wp, 1.20608278_wp, 0.30000000_wp, & - 1.02311075_wp, 1.06996218_wp, 1.22396497_wp, 1.34196639_wp, 1.00390068_wp, & - 1.12223190_wp, 0.30000000_wp, 1.11226136_wp, 0.78325275_wp, 0.30000000_wp, & - 0.74129737_wp, 0.81647359_wp, 0.66168300_wp, 0.55712906_wp, 0.30000000_wp, & - 1.24637409_wp, 1.06104837_wp, 1.25921888_wp, 1.07753846_wp, 1.33233387_wp, & - 1.27052051_wp, 0.90302642_wp, 1.19085747_wp, 1.03127834_wp, 0.88247477_wp, & - 1.21415833_wp, 0.92499980_wp, 1.74218982_wp, 0.72691432_wp, 0.63751113_wp, & - 0.30000000_wp, 0.31378000_wp, 0.30000000_wp, 0.55045705_wp, 1.11366273_wp, & - 0.55722029_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.09297339_wp, 1.13145314_wp, 1.02126490_wp, 1.24961053_wp, & - 1.12226099_wp, 1.11953985_wp, 1.17484587_wp, 1.28553469_wp, 0.73334121_wp, & - 0.99091699_wp, 0.92022599_wp, 1.13107676_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_cs2.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_cs2.fh deleted file mode 100644 index 86baae7..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_cs2.fh +++ /dev/null @@ -1,132 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_cs2 = gbsa_parameter ( & - 2.60000000_wp, & - 76.13000000_wp, & - 1.26600000_wp, & - 1.18273365_wp, & - 0.71354327_wp, & - 3.37941625_wp, & - 0.08027956_wp, & - 0.00000000_wp, & - (/ -1.59193848_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - -3.27628791_wp, 1.66032479_wp, 1.97046715_wp, -1.34661167_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, -3.08190918_wp, & - -2.31551512_wp, -2.66430226_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.97012484_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.88983137_wp, 1.00509586_wp, 1.05601217_wp, 0.80228636_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.75808454_wp, & - 0.60852409_wp, 0.92019709_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_cs2 = gbsa_parameter ( & - 2.64000000_wp, & - 76.14000000_wp, & - 1.26000000_wp, & - 1.40636177_wp, & - 0.74329373_wp, & - 2.81072250_wp, & - 0.00875111_wp, & - 0.00000000_wp, & - (/ -1.44799804_wp, -0.21766562_wp, -4.87939161_wp, -7.58542202_wp, -2.62473530_wp, & - -3.22859995_wp, -2.36362362_wp, -1.08346241_wp, -0.91204188_wp, -0.24699289_wp, & - -6.22674760_wp, -1.49892103_wp, -1.71955875_wp, -0.41453333_wp, -2.45198214_wp, & - -2.49097868_wp, -2.25994690_wp, -1.14425445_wp, -1.27575631_wp, -5.32159355_wp, & - -3.79064287_wp, 0.31469847_wp, -2.14096821_wp, -1.87864558_wp, -1.21850253_wp, & - -0.89855694_wp, 0.83486857_wp, -1.26921775_wp, -2.06139867_wp, -2.35211852_wp, & - -2.54771219_wp, -2.00997722_wp, -2.10628460_wp, -1.60855536_wp, -3.22845209_wp, & - -1.25788796_wp, -1.73800411_wp, -0.82817737_wp, -6.80306720_wp, 0.28878658_wp, & - -2.24178809_wp, -0.35385730_wp, -2.27613506_wp, -2.87458317_wp, -2.06906558_wp, & - -1.64445804_wp, -2.15207055_wp, -2.17928002_wp, -2.00685271_wp, -1.61939605_wp, & - -1.37636403_wp, -2.04001572_wp, -3.27762061_wp, -1.01222929_wp, -0.02314733_wp, & - -0.40769168_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -0.32297707_wp, -2.27781319_wp, 0.86073858_wp, -1.77952156_wp, & - -1.32570994_wp, -1.06456002_wp, -0.84007379_wp, -1.23720944_wp, -0.91224267_wp, & - -1.00281909_wp, -0.79729718_wp, -0.92942177_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.93699367_wp, 0.38364047_wp, 0.96056410_wp, 1.00789644_wp, 0.80213645_wp, & - 0.83307834_wp, 1.02661619_wp, 0.96508008_wp, 0.49013084_wp, 0.30000000_wp, & - 1.20470949_wp, 0.30000000_wp, 0.61701017_wp, 0.80259048_wp, 0.57774746_wp, & - 0.95748589_wp, 0.78136558_wp, 0.30000000_wp, 0.75516989_wp, 0.78712705_wp, & - 0.91492983_wp, 1.02323139_wp, 1.03056314_wp, 1.31268233_wp, 0.74452937_wp, & - 1.32357113_wp, 0.81929032_wp, 0.74873442_wp, 1.06645349_wp, 1.00639390_wp, & - 0.92065852_wp, 0.77829892_wp, 1.08306687_wp, 1.07338400_wp, 0.30000000_wp, & - 1.27090652_wp, 0.30000000_wp, 0.30000000_wp, 1.17343866_wp, 0.81721997_wp, & - 1.06406349_wp, 0.44731611_wp, 1.28258212_wp, 1.34855350_wp, 0.96095193_wp, & - 1.17503498_wp, 1.07905886_wp, 1.01436978_wp, 0.76340079_wp, 0.64749372_wp, & - 0.30000000_wp, 0.37737014_wp, 0.30000000_wp, 0.58202362_wp, 0.68939189_wp, & - 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.86961760_wp, 0.94910939_wp, 0.30000000_wp, 0.93536933_wp, & - 1.30109906_wp, 1.03971894_wp, 1.17570267_wp, 1.09549856_wp, 0.30000000_wp, & - 0.79885417_wp, 0.99522474_wp, 1.10694939_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_dmf.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_dmf.fh deleted file mode 100644 index eba7943..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_dmf.fh +++ /dev/null @@ -1,66 +0,0 @@ -type(gbsa_parameter),parameter :: gfn2_dmf = gbsa_parameter ( & - 37.00000000_wp, & - 73.10000000_wp, & - 0.95000000_wp, & - 1.71813723_wp, & - 0.71573191_wp, & - 2.10659266_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.25099906_wp, -0.12398069_wp, -4.83052397_wp, -14.28358672_wp, -2.53931516_wp, & - -2.95148764_wp, -3.08952060_wp, -0.65902085_wp, -0.38367538_wp, -0.15606032_wp, & - -6.09319494_wp, -1.05471663_wp, -1.78706583_wp, -0.06307133_wp, -2.32673370_wp, & - -2.31428078_wp, -1.66299394_wp, -1.24764542_wp, -2.44511416_wp, -0.45254161_wp, & - -0.90358244_wp, 0.17121838_wp, -1.88402479_wp, -5.10034519_wp, -0.58060016_wp, & - 2.09445061_wp, 2.16590146_wp, -2.70143053_wp, -2.20718608_wp, -1.79355737_wp, & - -2.32637352_wp, -2.11160510_wp, -2.33863809_wp, -1.65128837_wp, -2.27602615_wp, & - -1.23224500_wp, -2.19850677_wp, -1.54776183_wp, -2.60917701_wp, 1.20412143_wp, & - 0.38642485_wp, 0.97188897_wp, -4.36081596_wp, -4.22980810_wp, -2.59528301_wp, & - -2.43285477_wp, -2.36501467_wp, -1.81715371_wp, -1.87232266_wp, -1.74919399_wp, & - -1.14096957_wp, -2.28229902_wp, -2.87721546_wp, -0.84519040_wp, 0.00522748_wp, & - 0.00265869_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -1.57681940_wp, 0.10205359_wp, 2.32289196_wp, -4.86649441_wp, & - -1.04399528_wp, -1.57960635_wp, -0.94570328_wp, -1.31784843_wp, -1.06672701_wp, & - -1.09283979_wp, -0.87327387_wp, -0.51299837_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.85356938_wp, 1.57206021_wp, 0.30000000_wp, 0.76256918_wp, 0.73399365_wp, & - 0.78587549_wp, 0.87675075_wp, 0.30000000_wp, 0.39750894_wp, 1.08036039_wp, & - 1.32177658_wp, 0.39036605_wp, 0.73865420_wp, 0.80272830_wp, 0.30000000_wp, & - 0.89580453_wp, 0.63613191_wp, 0.30000000_wp, 0.81287687_wp, 0.80963188_wp, & - 0.93365339_wp, 1.00604168_wp, 1.07968596_wp, 1.17965269_wp, 0.75043208_wp, & - 0.79574473_wp, 0.82919632_wp, 1.12176455_wp, 0.56826902_wp, 0.51000759_wp, & - 0.75758869_wp, 0.86743385_wp, 0.91425856_wp, 0.94887891_wp, 0.62809355_wp, & - 0.55163766_wp, 0.30000000_wp, 0.30000000_wp, 1.04803336_wp, 1.04685260_wp, & - 1.14333466_wp, 0.67965539_wp, 1.00600156_wp, 1.17637622_wp, 1.18367057_wp, & - 1.04952347_wp, 0.80763679_wp, 0.75331653_wp, 0.75412477_wp, 0.82618457_wp, & - 0.76336693_wp, 0.77019045_wp, 0.65792997_wp, 1.03849051_wp, 0.75966209_wp, & - 0.80912892_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.97891583_wp, 0.98083740_wp, 0.82821423_wp, 1.02647907_wp, & - 0.87735180_wp, 1.07805068_wp, 0.85101549_wp, 0.69012150_wp, 0.56444228_wp, & - 0.67016743_wp, 0.88212334_wp, 0.83446807_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 7.71201733_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_dmso.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_dmso.fh deleted file mode 100644 index 2be9d98..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_dmso.fh +++ /dev/null @@ -1,132 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_dmso = gbsa_parameter ( & - 47.20000000_wp, & - 78.13000000_wp, & - 1.10000000_wp, & - 1.47748206_wp, & - 0.68742935_wp, & - 2.64820749_wp, & - 0.08775281_wp, & - 0.00000000_wp, & - (/ -0.87712422_wp, 0.05854086_wp, -10.96034929_wp, -9.05632727_wp, -2.68691944_wp, & - -2.80630928_wp, -0.55783053_wp, 3.21467852_wp, 0.44043396_wp, -0.21263168_wp, & - -6.19880808_wp, -17.96274370_wp, -4.29427245_wp, -0.33536836_wp, -3.05011828_wp, & - -2.54644283_wp, -1.47759772_wp, -0.58036166_wp, -6.36214363_wp, -11.51304700_wp, & - -8.48214683_wp, -0.96377586_wp, -9.09160488_wp, -9.30415276_wp, -7.67714793_wp, & - -3.23870810_wp, -4.54522486_wp, -3.75345418_wp, -2.67747060_wp, -11.63964312_wp, & - -2.84557745_wp, -1.81022129_wp, -2.23036924_wp, -1.87520424_wp, -2.61823231_wp, & - -0.74884886_wp, -5.65659118_wp, -14.21180242_wp, -12.50073307_wp, 0.28439278_wp, & - -4.46553278_wp, -8.22344111_wp, 1.00000000_wp, -3.86401927_wp, -0.46353771_wp, & - -2.11061586_wp, -2.36522407_wp, -2.34938047_wp, -2.91312353_wp, -1.36067206_wp, & - -1.19642367_wp, -1.89574272_wp, -3.01899181_wp, -0.67042026_wp, -4.48041171_wp, & - -11.42298821_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, -2.82120676_wp, -3.58303568_wp, -2.88564787_wp, -7.67575403_wp, & - -2.07705636_wp, -1.93914190_wp, -2.84112970_wp, -2.37551268_wp, -1.05373370_wp, & - -3.01337371_wp, -0.66386840_wp, -0.50281089_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, & - 1.00000000_wp, 1.00000000_wp, 1.00000000_wp, 1.00000000_wp /), & - (/ 0.60515909_wp, 1.91196227_wp, 1.25655379_wp, 1.18575295_wp, 0.84370639_wp, & - 0.80838262_wp, 1.06660397_wp, 0.30000000_wp, 0.64855180_wp, 1.63595010_wp, & - 1.04490918_wp, 1.27088204_wp, 1.04262981_wp, 0.88432057_wp, 0.90112086_wp, & - 0.74658950_wp, 0.65699448_wp, 1.30915859_wp, 1.17193619_wp, 1.22772112_wp, & - 0.92834987_wp, 0.95381415_wp, 1.08974484_wp, 1.09832095_wp, 0.93926096_wp, & - 0.84342704_wp, 0.82932941_wp, 0.98431663_wp, 0.83273417_wp, 0.92841938_wp, & - 0.49296618_wp, 0.81718039_wp, 0.90669904_wp, 0.85462954_wp, 0.97132706_wp, & - 1.29800773_wp, 1.02625667_wp, 1.21642482_wp, 1.34596356_wp, 1.07828588_wp, & - 1.08403943_wp, 0.72629720_wp, 0.80000000_wp, 0.91014466_wp, 0.95888983_wp, & - 1.03724923_wp, 1.21081189_wp, 1.34333032_wp, 0.73358908_wp, 0.72962380_wp, & - 0.84041472_wp, 0.93791884_wp, 0.75947406_wp, 1.08689045_wp, 1.00889930_wp, & - 0.87968799_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.99347231_wp, 0.99499187_wp, 1.11573218_wp, 1.10241914_wp, & - 0.80988747_wp, 0.94943528_wp, 0.85477814_wp, 1.39477093_wp, 1.31876099_wp, & - 1.22263329_wp, 1.05252130_wp, 1.05662068_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 2.92281633_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_dmso = gbsa_parameter ( & - 46.68000000_wp, & - 78.13000000_wp, & - 1.10000000_wp, & - 1.63948621_wp, & - 0.94908764_wp, & - 3.23903959_wp, & - 0.01179665_wp, & - 0.00000000_wp, & - (/ -1.26828485_wp, -0.14001525_wp, -4.77030520_wp, -13.28637576_wp, -2.44000615_wp, & - -2.91152754_wp, -3.02878286_wp, -0.96654033_wp, -0.74901761_wp, -0.15013931_wp, & - -7.57301064_wp, -1.07620056_wp, -1.57531340_wp, 0.01651507_wp, -2.45927654_wp, & - -2.20697164_wp, -1.73096052_wp, -1.13429816_wp, -2.26148394_wp, -0.47926808_wp, & - -1.28950081_wp, 3.14234362_wp, -1.53870511_wp, -0.76166609_wp, -4.30543053_wp, & - 2.49021738_wp, 2.26022088_wp, -2.84279828_wp, -1.96514879_wp, -1.73697896_wp, & - -2.10194033_wp, -2.04260654_wp, -2.23267873_wp, -1.65027332_wp, -2.33227071_wp, & - -1.14099230_wp, -1.95826838_wp, -1.57028255_wp, -6.30069426_wp, 0.56700686_wp, & - -6.78956789_wp, 0.85873688_wp, -4.04990854_wp, -0.63990307_wp, -3.71915347_wp, & - -2.49749848_wp, -2.03192284_wp, -1.77890060_wp, -1.56403106_wp, -1.68912583_wp, & - -1.21756125_wp, -2.21746848_wp, -2.73254858_wp, -0.92096031_wp, -0.64593857_wp, & - -0.05012274_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -1.54581522_wp, 3.58837215_wp, 3.48337598_wp, -1.69232998_wp, & - -0.53159857_wp, -2.03705708_wp, -0.97508537_wp, -1.25369939_wp, -1.20279148_wp, & - -0.97062448_wp, -0.55101511_wp, -0.29612581_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.80920878_wp, 1.64040060_wp, 0.64544737_wp, 0.81217932_wp, 0.77010631_wp, & - 0.87139187_wp, 0.91659593_wp, 0.30000000_wp, 0.56663173_wp, 1.16944745_wp, & - 0.30000000_wp, 0.92848796_wp, 0.76859847_wp, 0.79454710_wp, 0.92526782_wp, & - 0.96383997_wp, 0.70567783_wp, 0.83450259_wp, 0.88106757_wp, 0.56972266_wp, & - 0.92918753_wp, 1.00233027_wp, 1.03572572_wp, 1.19341923_wp, 0.84279768_wp, & - 0.90583644_wp, 0.85423904_wp, 0.99001335_wp, 0.63575175_wp, 0.55693304_wp, & - 0.73421902_wp, 0.93730257_wp, 1.09097490_wp, 1.02912766_wp, 0.70301713_wp, & - 0.86705749_wp, 0.80000000_wp, 0.75459337_wp, 1.31919256_wp, 1.05395991_wp, & - 1.11383492_wp, 0.99560750_wp, 1.04901089_wp, 1.13912971_wp, 1.14490313_wp, & - 1.02304920_wp, 0.75090892_wp, 0.75022918_wp, 0.75962047_wp, 0.91420223_wp, & - 0.85464184_wp, 0.81225971_wp, 0.58562896_wp, 0.88758248_wp, 0.59352960_wp, & - 0.81612491_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.98893587_wp, 0.98988200_wp, 0.97995314_wp, 0.98228631_wp, & - 0.85187139_wp, 1.11075292_wp, 0.84975953_wp, 0.75821576_wp, 0.67349378_wp, & - 0.71903264_wp, 0.90944060_wp, 0.53427734_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 8.71371556_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_ether.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_ether.fh deleted file mode 100644 index 7792fe3..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_ether.fh +++ /dev/null @@ -1,132 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_ether = gbsa_parameter ( & - 7.30000000_wp, & - 74.12000000_wp, & - 0.71300000_wp, & - 1.59644701_wp, & - 0.71500286_wp, & - 2.17215279_wp, & - 0.12169871_wp, & - 0.00000000_wp, & - (/ -1.26731135_wp, -0.36185792_wp, -9.18222326_wp, -7.71374086_wp, -1.78074581_wp, & - -2.84632485_wp, 0.39172989_wp, 2.32366890_wp, -0.22856543_wp, -0.29348907_wp, & - -9.15621078_wp, -12.61612820_wp, -3.07155844_wp, -0.22133339_wp, -2.87368475_wp, & - -2.31546698_wp, -2.04007841_wp, -1.23592116_wp, -7.49327989_wp, -8.52481276_wp, & - -6.09973213_wp, -0.83300372_wp, -6.87486577_wp, -15.10887387_wp, -8.72176218_wp, & - -2.74028360_wp, -7.92805966_wp, -3.48394708_wp, -2.70058734_wp, -9.09103963_wp, & - -2.15529089_wp, -2.18496757_wp, -2.12521918_wp, -1.79339959_wp, -2.26791209_wp, & - -1.36128554_wp, -6.86821142_wp, -11.12271511_wp, -9.37277903_wp, 2.89949284_wp, & - -3.74038326_wp, -1.35709049_wp, 0.00000000_wp, -3.23230664_wp, -1.26865652_wp, & - -2.62344604_wp, -2.48514618_wp, -1.80935855_wp, -2.39814769_wp, -1.75052099_wp, & - -1.75395497_wp, -2.04167734_wp, -2.78299614_wp, -1.48860766_wp, -5.45656842_wp, & - -8.61238635_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -2.51520265_wp, -3.29467099_wp, -2.66322013_wp, -10.62813191_wp, & - -1.62437243_wp, -1.68911027_wp, -1.93480823_wp, -2.03511628_wp, -0.72450212_wp, & - -3.10958931_wp, -0.84469497_wp, -0.85906927_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.46183163_wp, 1.50191603_wp, 1.41643210_wp, 1.19091982_wp, 0.88492763_wp, & - 0.81365777_wp, 0.94900853_wp, 0.30000000_wp, 0.51902571_wp, 0.66061545_wp, & - 1.16197641_wp, 0.68324773_wp, 1.05595946_wp, 0.87666489_wp, 0.92672378_wp, & - 0.66416213_wp, 0.85878921_wp, 0.35720511_wp, 1.32613697_wp, 1.35949726_wp, & - 1.09613845_wp, 1.00454344_wp, 1.07808187_wp, 0.82329503_wp, 0.81638753_wp, & - 0.85975561_wp, 1.10919724_wp, 1.07233493_wp, 0.84576406_wp, 0.82824003_wp, & - 0.58773754_wp, 0.75320418_wp, 0.89705410_wp, 0.92285972_wp, 0.30000000_wp, & - 0.50283132_wp, 1.20545008_wp, 1.27064109_wp, 1.39362627_wp, 1.28077744_wp, & - 1.12098412_wp, 1.26453490_wp, 0.80000000_wp, 0.86705844_wp, 0.97773852_wp, & - 1.26479914_wp, 1.15017864_wp, 1.69531775_wp, 0.73897064_wp, 0.69523086_wp, & - 1.22395515_wp, 1.06094393_wp, 0.76862695_wp, 0.95649899_wp, 1.12732749_wp, & - 0.85916880_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.13291027_wp, 1.02628351_wp, 1.06177235_wp, 1.00061527_wp, & - 0.80678924_wp, 0.85216297_wp, 0.90358551_wp, 1.27049148_wp, 1.02402414_wp, & - 1.16999402_wp, 1.21048156_wp, 1.09783094_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 3.54352327_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_ether = gbsa_parameter ( & - 4.33000000_wp, & - 74.12000000_wp, & - 0.71300000_wp, & - 1.44617725_wp, & - 0.81002649_wp, & - 2.34354819_wp, & - 0.00725317_wp, & - 0.00000000_wp, & - (/ -1.23034649_wp, -0.29798915_wp, -1.65463315_wp, -5.37433769_wp, -2.71503336_wp, & - -2.84617853_wp, -2.26895486_wp, 0.73125943_wp, -0.14090205_wp, -0.32660678_wp, & - -9.58580652_wp, -1.26210927_wp, -2.49156432_wp, -0.16271654_wp, -2.88903923_wp, & - -1.92909489_wp, -1.71451653_wp, -1.44012567_wp, -0.80652573_wp, -0.48465843_wp, & - -2.67126345_wp, 1.40975273_wp, -4.48773191_wp, -4.04926725_wp, -3.87997599_wp, & - -3.54203497_wp, 1.94115980_wp, -2.70202792_wp, -1.98928965_wp, -1.80118031_wp, & - -2.48556495_wp, -2.28630434_wp, -2.30867291_wp, -1.56742491_wp, -2.12984787_wp, & - -1.44106077_wp, -1.33387167_wp, -1.08285382_wp, -4.72499045_wp, 2.06178963_wp, & - -4.35981460_wp, -4.57429557_wp, -6.80760269_wp, -3.45962353_wp, -3.42930676_wp, & - -2.12590953_wp, -2.31513667_wp, -2.00585881_wp, -1.99649494_wp, -1.94756315_wp, & - -1.32880456_wp, -2.21555493_wp, -2.63669739_wp, -1.18163332_wp, -0.79036591_wp, & - -2.01799699_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -0.10904302_wp, -2.61018529_wp, 3.05423994_wp, -6.32859311_wp, & - -1.30819768_wp, -2.36180417_wp, -1.17971685_wp, -1.41085464_wp, -1.39524610_wp, & - -2.75072120_wp, -1.14569773_wp, -0.72424570_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 1.50330138_wp, 1.40955696_wp, 0.99612102_wp, 0.87906697_wp, & - 0.70698387_wp, 1.23774333_wp, 0.30000000_wp, 0.53993257_wp, 0.59753720_wp, & - 1.54272897_wp, 0.85299242_wp, 1.03017936_wp, 0.86971362_wp, 0.89051247_wp, & - 0.87323045_wp, 0.73562362_wp, 0.30000000_wp, 1.33563884_wp, 1.35939824_wp, & - 1.07047668_wp, 1.09746596_wp, 1.17485422_wp, 0.81424302_wp, 0.87366856_wp, & - 0.98514962_wp, 0.95447760_wp, 1.08221174_wp, 0.90923673_wp, 0.56393653_wp, & - 0.84344596_wp, 0.83563498_wp, 0.88809627_wp, 0.96636563_wp, 0.39180649_wp, & - 0.40970397_wp, 1.25380364_wp, 1.23543471_wp, 1.36392257_wp, 1.28177431_wp, & - 1.26336392_wp, 1.21440850_wp, 1.12385641_wp, 1.04958841_wp, 1.08079675_wp, & - 1.25000376_wp, 0.96259791_wp, 1.67450642_wp, 0.76886870_wp, 0.84326410_wp, & - 0.63369735_wp, 0.58231467_wp, 0.30000000_wp, 0.52705252_wp, 1.14011198_wp, & - 0.74265502_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.11823788_wp, 1.05652792_wp, 0.93868037_wp, 1.06103372_wp, & - 0.89132474_wp, 0.77643819_wp, 1.08466768_wp, 1.26603805_wp, 0.34702444_wp, & - 1.17076050_wp, 1.19523847_wp, 1.14108225_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 6.85606255_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_h2o.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_h2o.fh deleted file mode 100644 index de0bf54..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_h2o.fh +++ /dev/null @@ -1,132 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_h2o = gbsa_parameter ( & - 78.50000000_wp, & - 18.00000000_wp, & - 0.99800000_wp, & - 1.58079374_wp, & - 0.97604129_wp, & - 1.30237749_wp, & - 0.07194512_wp, & - 0.00000000_wp, & - (/ 0.06629666_wp, 1.38494205_wp, -8.47658201_wp, -12.64746819_wp, -0.03791420_wp, & - -1.07723180_wp, 1.16603570_wp, 3.68076258_wp, 1.96594358_wp, 0.86495749_wp, & - -5.02728136_wp, -12.51137798_wp, -2.37322123_wp, 1.10592564_wp, -0.78733572_wp, & - -0.51028830_wp, -0.25606370_wp, 0.25473779_wp, -5.29112079_wp, -8.86191288_wp, & - -4.68022533_wp, 3.22705056_wp, -6.96392637_wp, -7.71221092_wp, -5.90776279_wp, & - -1.61423824_wp, -4.12751059_wp, -1.38964868_wp, -1.34903023_wp, -8.21594906_wp, & - -0.80992362_wp, 0.29999299_wp, -0.46598066_wp, 0.06179828_wp, -0.53490697_wp, & - -0.09650942_wp, -4.60193496_wp, -11.94238796_wp, -7.77905850_wp, 5.96142692_wp, & - -3.28897312_wp, -14.97661155_wp, 0.00000000_wp, -1.81386132_wp, 0.48179580_wp, & - -0.72357001_wp, -0.95233912_wp, -0.55540274_wp, -0.78380934_wp, 0.01419560_wp, & - 0.43324810_wp, -0.25068053_wp, -1.01025717_wp, -0.39794210_wp, -3.16374419_wp, & - -8.74995304_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 3.88752380_wp, -2.15595436_wp, 2.78465804_wp, -6.23200524_wp, & - -0.29223391_wp, -0.06497178_wp, -0.32545325_wp, -0.62327437_wp, 0.10903325_wp, & - -0.67805984_wp, 0.27104619_wp, 0.93373940_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.56096524_wp, 1.84317577_wp, 1.00708588_wp, 0.83890908_wp, 0.87090890_wp, & - 0.72864610_wp, 0.68108723_wp, 0.30000000_wp, 0.53832361_wp, 1.55166635_wp, & - 1.00697897_wp, 1.11611044_wp, 1.11917862_wp, 0.89467360_wp, 0.83587791_wp, & - 0.30000000_wp, 0.62349753_wp, 1.25272983_wp, 1.05129591_wp, 0.75610187_wp, & - 1.33484306_wp, 1.03424274_wp, 1.15482635_wp, 1.09006558_wp, 1.06181576_wp, & - 0.98358334_wp, 0.94187463_wp, 1.18521479_wp, 1.16316920_wp, 1.22143681_wp, & - 0.75375458_wp, 0.85326388_wp, 0.61759443_wp, 0.54226862_wp, 0.90076995_wp, & - 1.20819691_wp, 0.82428655_wp, 1.10579710_wp, 1.29865417_wp, 1.15529491_wp, & - 1.06691912_wp, 0.88599674_wp, 0.60000000_wp, 0.96681930_wp, 1.02893571_wp, & - 1.22251791_wp, 1.22808376_wp, 1.22017048_wp, 0.83228023_wp, 0.69213984_wp, & - 0.66161644_wp, 0.75729361_wp, 0.67694504_wp, 1.06569965_wp, 0.94256074_wp, & - 0.72733170_wp, 0.60000000_wp, 0.60000000_wp, 0.60000000_wp, 0.60000000_wp, & - 0.60000000_wp, 0.60000000_wp, 0.60000000_wp, 0.60000000_wp, 0.60000000_wp, & - 0.60000000_wp, 0.60000000_wp, 0.60000000_wp, 0.60000000_wp, 0.60000000_wp, & - 0.60000000_wp, 1.11168533_wp, 1.06485038_wp, 1.13488709_wp, 1.03567422_wp, & - 0.95538891_wp, 0.95737553_wp, 0.96828988_wp, 1.37493896_wp, 1.18804550_wp, & - 1.16371238_wp, 1.25645400_wp, 1.11614538_wp, 0.60000000_wp, 0.60000000_wp, & - 0.60000000_wp, 0.60000000_wp, 0.60000000_wp, 0.60000000_wp, 0.60000000_wp, & - 0.60000000_wp, 0.60000000_wp, 0.60000000_wp, 0.60000000_wp /), & - (/ 4.04907183_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 2.45551733_wp, 0.84625368_wp, 1.74582215_wp, 2.86254455_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 4.76451345_wp, & - 3.89607247_wp, 2.48848430_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 3.47225286_wp, 4.12983437_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 3.40344080_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_h2o = gbsa_parameter ( & - 80.20000000_wp, & - 18.00000000_wp, & - 1.00000000_wp, & - 1.55243817_wp, & - 0.97531379_wp, & - 1.16556316_wp, & - 0.13032636_wp, & - 0.00000000_wp, & - (/ -0.33498306_wp, 1.26871861_wp, -4.02682203_wp, -6.61323872_wp, -0.68114203_wp, & - -0.74769065_wp, -2.31291292_wp, 0.91797911_wp, 1.25543348_wp, 0.85760021_wp, & - -6.74101323_wp, -1.19096758_wp, -0.09427821_wp, 1.53981552_wp, -0.28566074_wp, & - -0.48555420_wp, -0.10208045_wp, 0.27015708_wp, -1.34530799_wp, -1.82638776_wp, & - -2.33181969_wp, 1.94895791_wp, -4.03488678_wp, -3.69916894_wp, -1.76072219_wp, & - 6.56392322_wp, 2.00051154_wp, -0.51490455_wp, 0.01915301_wp, -0.47581759_wp, & - -0.68235927_wp, 0.47915022_wp, -0.53992351_wp, 0.68840219_wp, -0.28044414_wp, & - 0.17421825_wp, -1.20561618_wp, -0.83130281_wp, -4.57650868_wp, 0.56423064_wp, & - -4.64819627_wp, -4.63737691_wp, -0.84355651_wp, -2.92994729_wp, -1.08086259_wp, & - -0.58039850_wp, -0.33243759_wp, -0.03930933_wp, -0.40836368_wp, 0.19337851_wp, & - 0.09829368_wp, -0.32995482_wp, -0.83107400_wp, -0.29130139_wp, -1.25860685_wp, & - -0.45587905_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.58524764_wp, -0.54932016_wp, 4.54316358_wp, -2.41569825_wp, & - 0.37534414_wp, -0.20293106_wp, 0.79627337_wp, 0.49884735_wp, 0.27154747_wp, & - 0.59002423_wp, 0.60254474_wp, 1.17063879_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.71893869_wp, 2.06028647_wp, 0.40608033_wp, 0.92184652_wp, 0.77279023_wp, & - 0.74298311_wp, 0.90261230_wp, 0.75369019_wp, 0.61625017_wp, 1.84783975_wp, & - 1.20080317_wp, 0.65802384_wp, 0.72103171_wp, 0.83603641_wp, 0.66440982_wp, & - 0.89558269_wp, 0.62985587_wp, 1.27858461_wp, 0.65299061_wp, 0.62472181_wp, & - 0.98563134_wp, 0.98178333_wp, 1.09523331_wp, 0.91537500_wp, 0.84181077_wp, & - 0.78712610_wp, 0.82166926_wp, 0.77862239_wp, 0.75925377_wp, 1.06720895_wp, & - 0.78280891_wp, 0.76954265_wp, 0.64491049_wp, 0.79964594_wp, 0.63761709_wp, & - 0.54781361_wp, 0.30000000_wp, 0.53156870_wp, 1.26880121_wp, 1.12551818_wp, & - 1.25661787_wp, 0.58174619_wp, 1.21090637_wp, 1.13642998_wp, 1.17199113_wp, & - 1.09945430_wp, 0.76967747_wp, 0.48847954_wp, 0.73965346_wp, 0.71276027_wp, & - 0.67600887_wp, 0.71055175_wp, 0.41233944_wp, 0.92879335_wp, 0.62896377_wp, & - 0.68883366_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.13198750_wp, 0.80446560_wp, 0.59316114_wp, 0.88315904_wp, & - 0.98359339_wp, 0.88309289_wp, 1.08473432_wp, 1.09367781_wp, 0.64535600_wp, & - 0.76250916_wp, 0.41983434_wp, 1.02977992_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 6.70894947_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 1.26459036_wp, 3.52206160_wp, 2.30440543_wp, 1.98829409_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.68116653_wp, & - 0.38262428_wp, 1.02948365_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.37162766_wp, 2.02275702_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 2.61716906_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_methanol.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_methanol.fh deleted file mode 100644 index 96e7f67..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_methanol.fh +++ /dev/null @@ -1,132 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_methanol = gbsa_parameter ( & - 33.60000000_wp, & - 32.04000000_wp, & - 0.79200000_wp, & - 1.65093397_wp, & - 0.82529809_wp, & - 1.49235984_wp, & - 0.41277592_wp, & - 0.00000000_wp, & - (/ -0.70072201_wp, 0.18917579_wp, -9.63826287_wp, -6.27815618_wp, -1.56978470_wp, & - -2.51460740_wp, 0.70006551_wp, 2.80270399_wp, 0.71105995_wp, -0.06209569_wp, & - -6.71161198_wp, -13.30401816_wp, -3.27379587_wp, 0.11023515_wp, -1.89776664_wp, & - -1.51548628_wp, -0.98998841_wp, -0.64385021_wp, -7.19758742_wp, -9.67170479_wp, & - -6.30574753_wp, 0.34855994_wp, -7.56147920_wp, -9.98333530_wp, -7.81454205_wp, & - -2.49535886_wp, -7.17627284_wp, -2.86973017_wp, -2.37394520_wp, -9.57292772_wp, & - -2.10180050_wp, -1.76316542_wp, -1.69461901_wp, -1.36915557_wp, -1.83669687_wp, & - -0.83513095_wp, -6.57132326_wp, -13.43489078_wp, -10.13436669_wp, 4.50069565_wp, & - -2.00155928_wp, -14.49327969_wp, 0.00000000_wp, -2.73726395_wp, -0.53694699_wp, & - -1.76798964_wp, -2.01481011_wp, -1.81041019_wp, -2.34805793_wp, -1.58460812_wp, & - -0.75097925_wp, -1.67655208_wp, -2.37510843_wp, -0.83097821_wp, -4.77565793_wp, & - -10.40861115_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -0.82788650_wp, -1.96778757_wp, 1.14216510_wp, -9.20894395_wp, & - -1.83824213_wp, -1.24229916_wp, -1.90899349_wp, -1.76688618_wp, -1.66376528_wp, & - -2.33435571_wp, -0.42570890_wp, -0.35291693_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.53917392_wp, 1.87016856_wp, 0.92501515_wp, 0.90305133_wp, 0.91378331_wp, & - 0.76268026_wp, 0.88977017_wp, 0.30000000_wp, 0.46913375_wp, 1.38940400_wp, & - 0.99931942_wp, 1.07080716_wp, 1.11235721_wp, 0.89647803_wp, 0.86906072_wp, & - 0.69343090_wp, 0.26304312_wp, 1.13899999_wp, 0.92549220_wp, 1.54103616_wp, & - 1.06351336_wp, 0.99647439_wp, 1.13445692_wp, 1.10880230_wp, 0.94140155_wp, & - 1.02960605_wp, 1.05579302_wp, 1.09293887_wp, 1.05013346_wp, 1.06763892_wp, & - 0.72638607_wp, 0.82320493_wp, 0.72119562_wp, 0.63076234_wp, 0.69419905_wp, & - 1.15929304_wp, 0.66120196_wp, 1.09416608_wp, 1.45453039_wp, 1.21149890_wp, & - 1.06335698_wp, 0.87736455_wp, 0.80000000_wp, 1.03354124_wp, 1.06900558_wp, & - 1.17016129_wp, 1.24055560_wp, 1.30400156_wp, 0.81936783_wp, 0.66910788_wp, & - 0.54907185_wp, 0.84555550_wp, 0.56693010_wp, 0.99595914_wp, 0.75192219_wp, & - 0.78499882_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.05863377_wp, 0.98766734_wp, 1.09154534_wp, 1.03527263_wp, & - 1.01459368_wp, 0.99428287_wp, 0.97911590_wp, 1.40519837_wp, 1.28241072_wp, & - 1.26394541_wp, 1.29894716_wp, 1.14879392_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 3.98164403_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 1.39486803_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 4.98738901_wp, & - 4.10562549_wp, 2.58275339_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.75274938_wp, 3.19971186_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 2.84756868_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_methanol = gbsa_parameter ( & - 32.70000000_wp, & - 32.04000000_wp, & - 0.79200000_wp, & - 1.60873753_wp, & - 0.73431364_wp, & - 2.10650508_wp, & - 0.00299248_wp, & - 0.00000000_wp, & - (/ -1.18099075_wp, -0.09318329_wp, -0.86743826_wp, -1.81320472_wp, -2.30038987_wp, & - -2.07359192_wp, -3.08684867_wp, -0.40747595_wp, 0.07800625_wp, -0.10961343_wp, & - -7.72113272_wp, -1.03737823_wp, -1.55285719_wp, -0.23742700_wp, -2.24277461_wp, & - -1.75890935_wp, -1.22811673_wp, -0.65422551_wp, -1.58921466_wp, -2.66211091_wp, & - -4.84076119_wp, 2.19588151_wp, -3.67821549_wp, -6.75207817_wp, -3.07982195_wp, & - 6.56694216_wp, 1.38012715_wp, -2.44546703_wp, -1.74937028_wp, -0.33760131_wp, & - -2.08358026_wp, -1.69548704_wp, -2.09216741_wp, -1.06927637_wp, -1.95327569_wp, & - -0.79626674_wp, -4.62202053_wp, -2.47115779_wp, -5.41500463_wp, -1.74419799_wp, & - -5.69415922_wp, 2.15657814_wp, -2.46993166_wp, -4.00231642_wp, -3.05989072_wp, & - -2.09238183_wp, -1.97467146_wp, -1.70945547_wp, -1.60872700_wp, -1.54608577_wp, & - -1.16267422_wp, -1.99061798_wp, -2.43417155_wp, -0.82723165_wp, -1.99502357_wp, & - 0.08405287_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -1.17846008_wp, -0.01289506_wp, 6.12823942_wp, 1.26355592_wp, & - -0.86335740_wp, -1.49814370_wp, -0.85643294_wp, -0.97907648_wp, -1.02092967_wp, & - -0.74947739_wp, -0.54235865_wp, -0.20723425_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 1.83363889_wp, 0.30000000_wp, 0.90928175_wp, 0.74292569_wp, & - 0.72370227_wp, 1.11892348_wp, 0.30000000_wp, 0.55424466_wp, 1.23056112_wp, & - 0.55936574_wp, 0.30000000_wp, 0.66383758_wp, 0.84933807_wp, 0.78218516_wp, & - 0.95197553_wp, 0.63951651_wp, 0.85363375_wp, 0.30000000_wp, 0.59111942_wp, & - 1.01827186_wp, 1.03957208_wp, 1.03767552_wp, 1.26285372_wp, 0.72328990_wp, & - 0.74184671_wp, 0.81758849_wp, 0.76291254_wp, 0.61980616_wp, 0.99722952_wp, & - 0.79104944_wp, 0.81414233_wp, 0.76047834_wp, 1.07324865_wp, 0.32387901_wp, & - 0.89223387_wp, 0.30000000_wp, 0.35903568_wp, 1.09079116_wp, 1.01174589_wp, & - 1.24763532_wp, 0.62964433_wp, 1.10637368_wp, 1.25155160_wp, 1.26048657_wp, & - 1.11751488_wp, 0.84005151_wp, 0.30000000_wp, 0.70876436_wp, 0.76589544_wp, & - 0.30000000_wp, 0.74644297_wp, 0.56310810_wp, 0.92409578_wp, 0.30000000_wp, & - 0.63751033_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.12731090_wp, 0.76779127_wp, 0.72174080_wp, 0.76979737_wp, & - 1.08313762_wp, 1.08520454_wp, 1.01886752_wp, 0.95751067_wp, 0.66101842_wp, & - 0.73617560_wp, 0.62078604_wp, 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 6.35096975_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00797465_wp, 2.98775273_wp, 1.51391089_wp, 0.51134039_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.79185940_wp, & - 0.09199181_wp, 1.93913555_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 2.10235367_wp, 2.03381074_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 2.40567409_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_nhexan.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_nhexan.fh deleted file mode 100644 index e218e99..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_nhexan.fh +++ /dev/null @@ -1,66 +0,0 @@ -type(gbsa_parameter),parameter :: gfn2_nhexan = gbsa_parameter ( & - 1.88000000_wp, & - 86.18000000_wp, & - 0.66000000_wp, & - 1.35049002_wp, & - 0.83741834_wp, & - 2.94382796_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.54572947_wp, -0.36466555_wp, -4.55823699_wp, -7.18726150_wp, -2.64345890_wp, & - -2.45473850_wp, -1.70190779_wp, -0.83356216_wp, -0.38305976_wp, -0.38865404_wp, & - -4.52037210_wp, -1.49964732_wp, -1.92721636_wp, -0.46200657_wp, -2.46205054_wp, & - -2.15466994_wp, -1.71446320_wp, -1.31547335_wp, -1.75785222_wp, -0.79119000_wp, & - -2.73428054_wp, -0.54299058_wp, -2.75509693_wp, -2.43624282_wp, -1.32917520_wp, & - -0.53838021_wp, -4.94976578_wp, -1.52020125_wp, -2.14083822_wp, -2.05823991_wp, & - -2.34284248_wp, -2.21060973_wp, -2.22282115_wp, -1.68647730_wp, -1.92922352_wp, & - -1.36071422_wp, -1.95489820_wp, -0.51297138_wp, -6.07777575_wp, 0.38416530_wp, & - -2.15057115_wp, -1.00207122_wp, -3.64748992_wp, -2.52057216_wp, -2.19295977_wp, & - -2.00604310_wp, -2.25442056_wp, -2.16903628_wp, -2.18722630_wp, -1.88309849_wp, & - -1.50048877_wp, -2.17632705_wp, -2.39889034_wp, -1.11699021_wp, -0.71736027_wp, & - -0.10566830_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -1.09835846_wp, -2.29969471_wp, 1.86890919_wp, -2.25863760_wp, & - -1.18098909_wp, -1.72707555_wp, -1.19826820_wp, -1.35629310_wp, -1.46022116_wp, & - -1.28331966_wp, -1.07520436_wp, -1.04285283_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.86492307_wp, 0.30000000_wp, 1.02085775_wp, 1.03333496_wp, 0.79334429_wp, & - 0.77927814_wp, 0.88179187_wp, 0.87202843_wp, 0.56548626_wp, 0.30000000_wp, & - 0.71084540_wp, 0.30000000_wp, 0.63323016_wp, 0.96597273_wp, 0.62525515_wp, & - 1.03955764_wp, 0.79435346_wp, 1.53628596_wp, 0.31332033_wp, 0.30000000_wp, & - 0.97622525_wp, 1.04846793_wp, 1.10354269_wp, 0.99524912_wp, 0.71566893_wp, & - 1.53223004_wp, 0.98461382_wp, 0.88177001_wp, 1.07781728_wp, 0.87088973_wp, & - 0.78581903_wp, 0.76065502_wp, 0.84146934_wp, 0.99623138_wp, 0.40057871_wp, & - 0.95258800_wp, 0.30000000_wp, 0.30000000_wp, 1.26743547_wp, 0.71548653_wp, & - 1.04290219_wp, 0.30000000_wp, 1.36166124_wp, 1.29925049_wp, 1.02071830_wp, & - 1.16543672_wp, 1.10302503_wp, 0.90747278_wp, 0.75658327_wp, 0.67425979_wp, & - 0.30000000_wp, 0.30000000_wp, 0.30000000_wp, 0.36231638_wp, 0.72521971_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.98651877_wp, 0.94966762_wp, 0.30000000_wp, 0.77934854_wp, & - 1.21246185_wp, 1.09855968_wp, 1.14128644_wp, 1.21039755_wp, 0.30000000_wp, & - 0.80209242_wp, 1.00476716_wp, 0.66409135_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_thf.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_thf.fh deleted file mode 100644 index f121012..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_thf.fh +++ /dev/null @@ -1,132 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_thf = gbsa_parameter ( & - 10.00000000_wp, & - 72.10610000_wp, & - 0.88300000_wp, & - 1.61578225_wp, & - 0.72623504_wp, & - 1.78759183_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.15899593_wp, -0.22897633_wp, -10.20018355_wp, -8.90533476_wp, -1.63506047_wp, & - -2.86286191_wp, 0.46171007_wp, 2.14937805_wp, -0.06082099_wp, -0.25932993_wp, & - -9.47878937_wp, -14.95032527_wp, -3.23573966_wp, -0.06907023_wp, -2.75754518_wp, & - -2.28831923_wp, -1.99165110_wp, -1.13977716_wp, -8.24707731_wp, -9.99220720_wp, & - -6.80119760_wp, -0.41568419_wp, -8.01690709_wp, -15.69009736_wp, -7.69334576_wp, & - -3.00240654_wp, -6.65754379_wp, -3.45080929_wp, -3.08931028_wp, -11.21536623_wp, & - -2.20843794_wp, -2.05547961_wp, -2.02460293_wp, -1.78542898_wp, -2.19697331_wp, & - -1.26171088_wp, -7.18263995_wp, -12.80324662_wp, -11.06903907_wp, 2.19513946_wp, & - -4.29419005_wp, -2.25530425_wp, 0.00000000_wp, -3.26755573_wp, -1.19206068_wp, & - -2.88399585_wp, -2.68877453_wp, -1.92720768_wp, -2.51353652_wp, -1.70895093_wp, & - -1.65043248_wp, -2.01187446_wp, -2.75175259_wp, -1.40323670_wp, -5.71061802_wp, & - -10.10115350_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -2.60583123_wp, -3.71445800_wp, -3.20676512_wp, -8.03865834_wp, & - -1.46476622_wp, -1.51676204_wp, -2.13704277_wp, -2.25021190_wp, -0.79561163_wp, & - -3.33417199_wp, -0.91111726_wp, -1.62874165_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.49231003_wp, 1.45971843_wp, 1.39189497_wp, 1.24359376_wp, 0.88541638_wp, & - 0.79070745_wp, 0.87883402_wp, 0.30000000_wp, 0.45535587_wp, 0.41982134_wp, & - 0.97221394_wp, 0.73990650_wp, 1.06256570_wp, 0.85877728_wp, 0.91344342_wp, & - 0.65236132_wp, 0.83638757_wp, 0.30000000_wp, 1.30378640_wp, 1.34530916_wp, & - 1.12872253_wp, 0.99362765_wp, 1.07899272_wp, 0.88126627_wp, 0.85690149_wp, & - 0.92867521_wp, 1.11979197_wp, 1.09382957_wp, 0.91256623_wp, 0.93952546_wp, & - 0.61192694_wp, 0.74048290_wp, 0.87521992_wp, 0.93347101_wp, 0.30000000_wp, & - 0.44599922_wp, 1.17309705_wp, 1.25107490_wp, 1.38513109_wp, 1.24264350_wp, & - 1.08432863_wp, 1.29527245_wp, 0.80000000_wp, 0.94151897_wp, 0.96993714_wp, & - 1.26214978_wp, 1.13253269_wp, 1.10477395_wp, 0.74390268_wp, 0.66798942_wp, & - 1.19827959_wp, 1.04868519_wp, 0.80948753_wp, 1.01531599_wp, 1.10909862_wp, & - 0.90658404_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.11423304_wp, 1.01607058_wp, 1.10392492_wp, 1.06738182_wp, & - 0.83847457_wp, 0.84929248_wp, 0.89202977_wp, 1.28191768_wp, 1.04816778_wp, & - 1.18783903_wp, 1.12577613_wp, 1.07089096_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 4.07059173_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_thf = gbsa_parameter ( & - 7.60000000_wp, & - 72.10610000_wp, & - 0.88300000_wp, & - 1.51283258_wp, & - 0.97384049_wp, & - 2.13313378_wp, & - 0.00321234_wp, & - 0.00000000_wp, & - (/ -1.26534834_wp, -0.38257490_wp, -4.09584715_wp, -11.49248428_wp, -2.28495531_wp, & - -2.77665627_wp, -1.85054315_wp, 0.44495052_wp, -0.14888673_wp, -0.33432044_wp, & - -7.30686717_wp, -1.02690661_wp, -1.27926240_wp, 0.08021440_wp, -2.84402288_wp, & - -1.73169407_wp, -1.33772159_wp, -1.26619795_wp, -1.91411354_wp, -0.71222136_wp, & - 1.26567154_wp, 2.16892724_wp, -3.22730322_wp, -4.12740424_wp, -3.89760966_wp, & - 4.09223758_wp, -5.03304885_wp, -2.45180651_wp, -1.85476216_wp, -1.56195343_wp, & - -1.94488419_wp, -1.88602258_wp, -2.18577613_wp, -1.00941323_wp, -1.66179813_wp, & - -1.33891719_wp, -2.07798380_wp, -0.36797833_wp, -4.47420253_wp, -0.59236245_wp, & - -4.67142635_wp, -4.53271293_wp, -5.99871657_wp, -3.89947405_wp, -2.35405953_wp, & - -1.94772715_wp, -2.10333242_wp, -1.79190144_wp, -1.49670517_wp, -1.73509399_wp, & - -1.10254844_wp, -2.18102162_wp, -2.21044812_wp, -1.11592973_wp, -0.64292920_wp, & - -0.37311158_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -0.50501321_wp, 0.26520566_wp, 6.20310562_wp, -7.15307863_wp, & - -1.09923169_wp, -1.84428726_wp, -1.01114965_wp, -1.22676037_wp, -1.30980168_wp, & - -0.98239986_wp, -0.82338883_wp, -0.32795559_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 1.12338649_wp, 1.61463977_wp, 0.30000000_wp, 0.30000000_wp, 0.64419364_wp, & - 0.75304099_wp, 0.83443070_wp, 0.30000000_wp, 0.47102353_wp, 1.12975291_wp, & - 0.76485787_wp, 0.41950731_wp, 0.68225131_wp, 0.62654769_wp, 0.83341801_wp, & - 0.86414444_wp, 0.30000000_wp, 0.30000000_wp, 0.74846552_wp, 0.30000000_wp, & - 0.81565115_wp, 0.80738342_wp, 0.84487289_wp, 0.91183172_wp, 0.30000000_wp, & - 0.62345522_wp, 0.84526694_wp, 0.30000000_wp, 0.99850340_wp, 0.44962672_wp, & - 0.75909759_wp, 0.76843242_wp, 0.88123707_wp, 1.00504191_wp, 0.61925510_wp, & - 0.32183898_wp, 0.65107523_wp, 0.49730207_wp, 1.34379531_wp, 0.70219083_wp, & - 0.81888637_wp, 0.82055754_wp, 1.03215502_wp, 1.00057014_wp, 1.08714453_wp, & - 1.08373653_wp, 0.87931941_wp, 0.30000000_wp, 0.71661151_wp, 0.78178578_wp, & - 0.78020090_wp, 0.76162353_wp, 0.57462767_wp, 0.90805482_wp, 0.66185709_wp, & - 0.36731111_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.82223818_wp, 0.57529519_wp, 0.30000000_wp, 0.99075671_wp, & - 0.63423577_wp, 0.87690771_wp, 1.06494277_wp, 0.92014192_wp, 0.80463279_wp, & - 0.75064275_wp, 0.91286519_wp, 0.50938147_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 7.91609899_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_toluene.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_toluene.fh deleted file mode 100644 index 4ada22a..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_gbsa_toluene.fh +++ /dev/null @@ -1,132 +0,0 @@ -type(gbsa_parameter),parameter :: gfn1_toluene = gbsa_parameter ( & - 7.00000000_wp, & - 92.14000000_wp, & - 0.86700000_wp, & - 1.59772343_wp, & - 0.64164499_wp, & - 2.65359512_wp, & - 0.28199945_wp, & - 0.00000000_wp, & - (/ -1.52312760_wp, -0.47678463_wp, -7.62380554_wp, -6.90812975_wp, -2.83158018_wp, & - -2.92375089_wp, -0.80591624_wp, 0.79482640_wp, -0.63332208_wp, -0.27278544_wp, & - -7.63345991_wp, -10.62235584_wp, -3.00565892_wp, -0.45505795_wp, -3.13584269_wp, & - -2.57652857_wp, -2.09566380_wp, -1.33010780_wp, -6.25286814_wp, -7.64027873_wp, & - -5.85238752_wp, -2.42931989_wp, -5.86570370_wp, -11.73973648_wp, -5.98736548_wp, & - -3.30804991_wp, -3.53465626_wp, -3.02206125_wp, -2.58097950_wp, -6.79254306_wp, & - -2.65124749_wp, -2.33551214_wp, -2.41220535_wp, -1.81406443_wp, -2.50620689_wp, & - -1.42840445_wp, -6.52812645_wp, -9.53201953_wp, -8.05597510_wp, 2.39232808_wp, & - -3.18814624_wp, 0.36154727_wp, 0.00000000_wp, -3.92310422_wp, -1.06032777_wp, & - -2.07890670_wp, -3.09915062_wp, -2.19810693_wp, -2.67057919_wp, -1.71200090_wp, & - -1.93164354_wp, -2.12255908_wp, -3.05822619_wp, -1.51437103_wp, -2.69459743_wp, & - -7.02947565_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -3.43977123_wp, -2.91379030_wp, -1.83568969_wp, -9.36954475_wp, & - -1.59529996_wp, -1.87150137_wp, -1.77935600_wp, -2.23002166_wp, -1.17716732_wp, & - -2.83594104_wp, -0.89073737_wp, -0.72715773_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.59677857_wp, 1.76929017_wp, 1.23211723_wp, 0.96953016_wp, 0.85327734_wp, & - 0.87412731_wp, 1.04113131_wp, 0.94134128_wp, 0.60103713_wp, 1.43204334_wp, & - 1.25452792_wp, 1.22631016_wp, 0.93369080_wp, 0.91665550_wp, 0.88636585_wp, & - 0.80104483_wp, 0.85591347_wp, 1.12386362_wp, 1.16665338_wp, 1.36878004_wp, & - 0.99178698_wp, 0.98978835_wp, 1.06853285_wp, 0.94022134_wp, 0.75038502_wp, & - 0.92518355_wp, 0.89334771_wp, 1.04110771_wp, 0.57953935_wp, 0.57989441_wp, & - 1.01601655_wp, 0.80917147_wp, 0.99263049_wp, 0.92749899_wp, 0.41146042_wp, & - 1.08464627_wp, 1.07152274_wp, 1.28906739_wp, 1.29996342_wp, 1.31999377_wp, & - 1.10573275_wp, 0.87109897_wp, 0.80000000_wp, 1.11439105_wp, 1.01989383_wp, & - 1.12955327_wp, 1.31221601_wp, 1.65514191_wp, 0.74871587_wp, 0.76769207_wp, & - 1.20800631_wp, 1.07316024_wp, 0.79441455_wp, 0.91117165_wp, 1.01986808_wp, & - 0.67396733_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 1.17472851_wp, 1.02353501_wp, 0.92359467_wp, 0.99264541_wp, & - 0.84587036_wp, 1.02358725_wp, 1.03471038_wp, 1.50286433_wp, 1.51200187_wp, & - 1.16407973_wp, 1.20948300_wp, 1.07081432_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) -type(gbsa_parameter),parameter :: gfn2_toluene = gbsa_parameter ( & - 7.00000000_wp, & - 92.14000000_wp, & - 0.86700000_wp, & - 1.56864732_wp, & - 0.74685442_wp, & - 2.83877748_wp, & - 0.00000000_wp, & - 0.00000000_wp, & - (/ -1.50694301_wp, -0.52051145_wp, -5.30073377_wp, -11.52852601_wp, -2.92421984_wp, & - -2.65057861_wp, -2.87903272_wp, -1.37047180_wp, -0.48751187_wp, -0.30335830_wp, & - -5.94144474_wp, -1.48761509_wp, -2.06008258_wp, -0.86298441_wp, -2.84657014_wp, & - -2.43262928_wp, -1.85698137_wp, -1.25700282_wp, -2.16031353_wp, -0.65822232_wp, & - -5.77869522_wp, 0.19701829_wp, -4.70251132_wp, -2.05253608_wp, -2.51893952_wp, & - -0.49254574_wp, 10.20719293_wp, -1.50073871_wp, -2.39361059_wp, -2.35183965_wp, & - -2.44012978_wp, -2.20936107_wp, -2.35747455_wp, -1.74209746_wp, -2.29085994_wp, & - -1.41351533_wp, -2.21343671_wp, -1.56167296_wp, -5.99538644_wp, -0.56598164_wp, & - -4.47132656_wp, -2.43646746_wp, -3.71304534_wp, -2.72229012_wp, -1.77275188_wp, & - -2.22658489_wp, -2.55569323_wp, -2.52509589_wp, -2.52561356_wp, -1.90592090_wp, & - -2.01762201_wp, -2.39747582_wp, -2.87046623_wp, -1.00461466_wp, -0.24711217_wp, & - -0.30616722_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, -0.74328559_wp, -3.65652173_wp, 2.99783090_wp, -0.43508472_wp, & - -0.36780192_wp, -2.26238181_wp, -1.30799380_wp, -1.49987551_wp, -1.63838071_wp, & - -1.30994279_wp, -0.95435762_wp, -0.99905842_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /), & - (/ 0.30000000_wp, 1.53998804_wp, 0.67578863_wp, 0.97377845_wp, 0.81140818_wp, & - 0.70398030_wp, 1.32614006_wp, 0.85560034_wp, 0.62220267_wp, 1.32703368_wp, & - 0.74891818_wp, 0.30000000_wp, 0.68528486_wp, 0.90746438_wp, 0.90580718_wp, & - 0.94868883_wp, 0.77839591_wp, 0.72209903_wp, 0.69511400_wp, 0.30000000_wp, & - 1.05559918_wp, 1.05826730_wp, 1.04042554_wp, 0.80035125_wp, 0.89695582_wp, & - 0.98962185_wp, 0.63768205_wp, 1.02347946_wp, 0.72529321_wp, 0.46166339_wp, & - 0.70264395_wp, 0.79017965_wp, 0.69270983_wp, 0.94010259_wp, 0.30000000_wp, & - 0.65877050_wp, 0.30000000_wp, 0.65424275_wp, 1.07262150_wp, 0.73384526_wp, & - 1.04760606_wp, 0.76043320_wp, 1.19945969_wp, 0.88344350_wp, 0.80070141_wp, & - 1.17400917_wp, 0.94331092_wp, 0.72523165_wp, 0.76250523_wp, 0.73447181_wp, & - 0.55871535_wp, 0.66384378_wp, 0.59834033_wp, 0.79993610_wp, 0.59824016_wp, & - 0.49615254_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.77923135_wp, 0.92170732_wp, 0.70388295_wp, 0.89972537_wp, & - 0.97299413_wp, 0.85244821_wp, 1.09001850_wp, 0.95252827_wp, 0.60967486_wp, & - 0.78738062_wp, 0.90805503_wp, 0.30000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, & - 0.80000000_wp, 0.80000000_wp, 0.80000000_wp, 0.80000000_wp /), & - (/ 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, & - 0.00000000_wp, 0.00000000_wp, 0.00000000_wp, 0.00000000_wp /) ) diff --git a/qupkake/xtb-641/xtb-6.4.1/include/param_ref.fh b/qupkake/xtb-641/xtb-6.4.1/include/param_ref.fh deleted file mode 100644 index aa379e6..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/param_ref.fh +++ /dev/null @@ -1,6372 +0,0 @@ -! This file is computer generated, please do not modify it here, but -! generate it anew with the appropiate tool! (1906) -! SEC null - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1710 - data secq (2) / 1.0000000_wp /; data sscale(2)/ 0.0000000_wp/ - data seccnD3(2) / 0.9117922_wp /; data seccn (2)/ 0.8943405_wp/ - data secaiw (:,2) / & - & 5.4415160_wp, 5.3912720_wp, 5.2466780_wp, 4.7462570_wp, & - & 4.1122050_wp, 3.4827990_wp, 2.9256260_wp, 2.4586020_wp, & - & 2.0763900_wp, 1.7660350_wp, 1.5138980_wp, 1.3080740_wp, & - & 0.9987770_wp, 0.7833600_wp, 0.6286810_wp, 0.5145050_wp, & - & 0.4281480_wp, 0.2867670_wp, 0.2047270_wp, 0.1187560_wp, & - & 0.0772270_wp, 0.0349350_wp, 0.0197880_wp / -! SEC H2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1802 - data secq (1) / 0.0000000_wp /; data sscale(1)/ 0.5000000_wp/ - data seccnD3(1) / 0.9117922_wp /; data seccn (1)/ 0.8943405_wp/ - data secaiw (:,1) / & - & 5.4415160_wp, 5.3912720_wp, 5.2466780_wp, 4.7462570_wp, & - & 4.1122050_wp, 3.4827990_wp, 2.9256260_wp, 2.4586020_wp, & - & 2.0763900_wp, 1.7660350_wp, 1.5138980_wp, 1.3080740_wp, & - & 0.9987770_wp, 0.7833600_wp, 0.6286810_wp, 0.5145050_wp, & - & 0.4281480_wp, 0.2867670_wp, 0.2047270_wp, 0.1187560_wp, & - & 0.0772270_wp, 0.0349350_wp, 0.0197880_wp / -! SEC C6H6 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1802 - data secq (6) / -0.0187784_wp /; data sscale(6)/ 0.1666667_wp/ - data seccnD3(6) / 3.1417714_wp /; data seccn (6)/ 3.0308560_wp/ - data secaiw (:,6) / & - & 68.5832590_wp, 67.5115260_wp, 64.6123080_wp, 56.1286650_wp, & - & 47.4318310_wp, 39.9459190_wp, 33.7814890_wp, 28.7553020_wp, & - & 24.6561470_wp, 21.2992860_wp, 18.5340330_wp, 16.2406480_wp, & - & 12.7133690_wp, 10.1832050_wp, 8.3194640_wp, 6.9133790_wp, & - & 5.8298100_wp, 4.0106600_wp, 2.9230920_wp, 1.7494800_wp, & - & 1.1654830_wp, 0.5523060_wp, 0.3242020_wp / -! SEC NH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1802 - data secq (7) / -0.1877074_wp /; data sscale(7)/ 1.0000000_wp/ - data seccnD3(7) / 2.9902643_wp /; data seccn (7)/ 2.5786984_wp/ - data secaiw (:,7) / & - & 13.8928580_wp, 13.7335660_wp, 13.2948950_wp, 11.9342710_wp, & - & 10.4022050_wp, 8.9706190_wp, 7.7218140_wp, 6.6635680_wp, & - & 5.7772340_wp, 5.0371340_wp, 4.4181730_wp, 3.8984410_wp, & - & 3.0872240_wp, 2.4956330_wp, 2.0539790_wp, 1.7170460_wp, & - & 1.4549570_wp, 1.0095450_wp, 0.7395630_wp, 0.4445600_wp, & - & 0.2961500_wp, 0.1392520_wp, 0.0809340_wp / -! SEC CO - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1802 - data secq (8) / -0.0669918_wp /; data sscale(8)/ 1.0000000_wp/ - data seccnD3(8) / 0.9999501_wp /; data seccn (8)/ 0.8555886_wp/ - data secaiw (:,8) / & - & 12.9390420_wp, 12.8215110_wp, 12.4887870_wp, 11.3861750_wp, & - & 10.0547130_wp, 8.7593060_wp, 7.6055220_wp, 6.6166590_wp, & - & 5.7823860_wp, 5.0816990_wp, 4.4924840_wp, 3.9949630_wp, & - & 3.2117190_wp, 2.6333830_wp, 2.1960400_wp, 1.8580780_wp, & - & 1.5918740_wp, 1.1306230_wp, 0.8437390_wp, 0.5212300_wp, & - & 0.3539970_wp, 0.1716310_wp, 0.1015580_wp / -! SEC O2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data secq (9) / 0.0000000_wp /; data sscale(9)/ 0.5000000_wp/ - data seccnD3(9) / 0.9990000_wp /; data seccn (9)/ 0.9800000_wp/ - data secaiw (:,9) / & - & 10.3975870_wp, 10.3144230_wp, 10.0802310_wp, 9.3150480_wp, & - & 8.4027020_wp, 7.5095120_wp, 6.6939110_wp, 5.9700690_wp, & - & 5.3361820_wp, 4.7845300_wp, 4.3054570_wp, 3.8891980_wp, & - & 3.2100590_wp, 2.6878840_wp, 2.2798670_wp, 1.9559530_wp, & - & 1.6950280_wp, 1.2295900_wp, 0.9306730_wp, 0.5848620_wp, & - & 0.4008950_wp, 0.1959850_wp, 0.1160240_wp / -! REF N2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data secq (10) / 0.0000000_wp /; data sscale(10)/ 0.5000000_wp/ - data seccnD3(10) / 1.0000000_wp /; data seccn (10)/ 0.9810000_wp/ - data secaiw (:,10) / & - & 11.6125430_wp, 11.5410500_wp, 11.3332410_wp, 10.5895270_wp, & - & 9.5886300_wp, 8.5228410_wp, 7.5106350_wp, 6.6043140_wp, & - & 5.8164280_wp, 5.1406550_wp, 4.5636850_wp, 4.0709240_wp, & - & 3.2858130_wp, 2.6994530_wp, 2.2527560_wp, 1.9059510_wp, & - & 1.6320270_wp, 1.1565830_wp, 0.8609730_wp, 0.5294970_wp, & - & 0.3582750_wp, 0.1725840_wp, 0.1018070_wp / -! REF F2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data secq (11) / 0.0000000_wp /; data sscale(11)/ 0.5000000_wp/ - data seccnD3(11) / 0.9790000_wp /; data seccn (11)/ 0.9610000_wp/ - data secaiw (:,11) / & - & 8.1455493_wp, 8.1058081_wp, 7.9903083_wp, 7.5756433_wp, & - & 7.0109396_wp, 6.3972855_wp, 5.7985381_wp, 5.2452249_wp, & - & 4.7476246_wp, 4.3059510_wp, 3.9161167_wp, 3.5725710_wp, & - & 3.0018411_wp, 2.5535671_wp, 2.1967930_wp, 1.9088609_wp, & - & 1.6733812_wp, 1.2435728_wp, 0.9590400_wp, 0.6186562_wp, & - & 0.4313276_wp, 0.2159017_wp, 0.1291912_wp / -! SEC Cl2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data secq (17) / 0.0000000_wp /; data sscale(17)/ 0.5000000_wp/ - data seccnD3(17) / 0.9950000_wp /; data seccn (17)/ 0.9770000_wp/ - data secaiw (:,17) / & - & 30.5968154_wp, 30.2907908_wp, 29.4281025_wp, 26.5588368_wp, & - & 23.0571447_wp, 19.6470649_wp, 16.6420247_wp, 14.1130996_wp, & - & 12.0267253_wp, 10.3165485_wp, 8.9140109_wp, 7.7590140_wp, & - & 6.0042243_wp, 4.7671234_wp, 3.8705622_wp, 3.2039005_wp, & - & 2.6965878_wp, 1.8588040_wp, 1.3665825_wp, 0.8411737_wp, & - & 0.5795824_wp, 0.2981883_wp, 0.1870572_wp / -! REF H - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 1) / 0.00000000000000_wp / - data refh (1, 1) / 0.00000000000000_wp / - data gffq (1, 1) / 0.00000000000000_wp / - data gffh (1, 1) / 0.00000000000000_wp / - data dftq (1, 1) / 0.00000000000000_wp / - data dfth (1, 1) / 0.00000000000000_wp / - data pbcq (1, 1) / 0.00000000000000_wp / - data pbch (1, 1) / 0.00000000000000_wp / - data clsq (1, 1) / 0.00000000000000_wp / - data clsh (1, 1) / 0.00000000000000_wp / - data hcount (1, 1) / 0.00000000000000_wp / - data ascale (1, 1) / 1.00000000000000_wp / - data refcovcn(1, 1) / 0.00000000000000_wp / - data refcn (1, 1) / 0.00000000000000_wp / - data refsys (1, 1) / 1 / - data alphaiw(:,1, 1) / & - & 5.0540160_wp, 4.9668210_wp, 4.7244390_wp, 3.9707860_wp, & - & 3.1655030_wp, 2.4886460_wp, 1.9670460_wp, 1.5750840_wp, & - & 1.2804290_wp, 1.0565330_wp, 0.8839250_wp, 0.7488080_wp, & - & 0.5550060_wp, 0.4262920_wp, 0.3369390_wp, 0.2726050_wp, & - & 0.2248580_wp, 0.1483870_wp, 0.1049920_wp, 0.0603100_wp, & - & 0.0390250_wp, 0.0175590_wp, 0.0099250_wp / -! REF H2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 1) / 0.00000000000000_wp / - data refh (2, 1) / 0.00000000000000_wp / - data gffq (2, 1) / 0.00000000000000_wp / - data gffh (2, 1) / 0.00000000000000_wp / - data dftq (2, 1) / 0.00000000000000_wp / - data dfth (2, 1) / 0.00000000000000_wp / - data pbcq (2, 1) / 0.00000000000000_wp / - data pbch (2, 1) / 0.00000000000000_wp / - data clsq (2, 1) / 0.00000000000000_wp / - data clsh (2, 1) / 0.00000000000000_wp / - data hcount (2, 1) / 0.00000000000000_wp / - data ascale (2, 1) / 0.50000000000000_wp / - data refcovcn(2, 1) / 0.89422436546040_wp / - data refcn (2, 1) / 0.91179218222140_wp / - data refsys (2, 1) / 1 / - data alphaiw(:,2, 1) / & - & 5.4415160_wp, 5.3912720_wp, 5.2466780_wp, 4.7462570_wp, & - & 4.1122050_wp, 3.4827990_wp, 2.9256260_wp, 2.4586020_wp, & - & 2.0763900_wp, 1.7660350_wp, 1.5138980_wp, 1.3080740_wp, & - & 0.9987770_wp, 0.7833600_wp, 0.6286810_wp, 0.5145050_wp, & - & 0.4281480_wp, 0.2867670_wp, 0.2047270_wp, 0.1187560_wp, & - & 0.0772270_wp, 0.0349350_wp, 0.0197880_wp / - data refn(1) / 2 / -! REF He - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 2) / 0.0_wp / - data refh (1, 2) / 0.00000000000000_wp / - data gffq (1, 2) / 0.00000000000000_wp / - data gffh (1, 2) / 0.00000000000000_wp / - data dftq (1, 2) / 0.0_wp / - data dfth (1, 2) / 0.00000000000000_wp / - data pbcq (1, 2) / 0.0_wp / - data pbch (1, 2) / 0.00000000000000_wp / - data clsq (1, 2) / 0.00000000000000_wp / - data clsh (1, 2) / 0.00000000000000_wp / - data hcount (1, 2) / 0.00000000000000_wp / - data ascale (1, 2) / 1.00000000000000_wp / - data refcovcn(1, 2) / 0.00000000000000_wp / - data refcn (1, 2) / 0.00000000000000_wp / - data refsys (1, 2) / 1 / - data alphaiw(:,1, 2) / & - & 1.4546360_wp, 1.4502130_wp, 1.4371400_wp, 1.3875900_wp, & - & 1.3135450_wp, 1.2243600_wp, 1.1286130_wp, 1.0327800_wp, & - & 0.9410580_wp, 0.8557720_wp, 0.7779290_wp, 0.7077040_wp, & - & 0.5886400_wp, 0.4940120_wp, 0.4187090_wp, 0.3583530_wp, & - & 0.3095160_wp, 0.2223000_wp, 0.1665090_wp, 0.1026240_wp, & - & 0.0691900_wp, 0.0327930_wp, 0.0189800_wp / - data refn(2) / 1 / -! REF Li - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 3) / -0.00000000000000_wp / - data refh (1, 3) / 0.00000000000000_wp / - data gffq (1, 3) / 0.00000000000000_wp / - data gffh (1, 3) / 0.00000000000000_wp / - data dftq (1, 3) / -0.00000000000000_wp / - data dfth (1, 3) / 0.00000000000000_wp / - data pbcq (1, 3) / -0.00000000000000_wp / - data pbch (1, 3) / 0.00000000000000_wp / - data clsq (1, 3) / 0.00000000000000_wp / - data clsh (1, 3) / 0.00000000000000_wp / - data hcount (1, 3) / 0.00000000000000_wp / - data ascale (1, 3) / 1.00000000000000_wp / - data refcovcn(1, 3) / 0.00000000000000_wp / - data refcn (1, 3) / 0.00000000000000_wp / - data refsys (1, 3) / 1 / - data alphaiw(:,1, 3) / & - & 149.6846930_wp, 101.0937750_wp, 51.6672830_wp, 18.0181080_wp, & - & 8.9093460_wp, 5.3309030_wp, 3.5697190_wp, 2.5730730_wp, & - & 1.9537540_wp, 1.5421740_wp, 1.2543870_wp, 1.0449370_wp, & - & 0.7658330_wp, 0.5922860_wp, 0.4760820_wp, 0.3938140_wp, & - & 0.3330090_wp, 0.2345470_wp, 0.1766850_wp, 0.1133040_wp, & - & 0.0802740_wp, 0.0424220_wp, 0.0264160_wp / -! REF LiH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 3) / 0.35924680736483_wp / - data refh (2, 3) / -0.35924680736483_wp / - data gffq (2, 3) / 0.37061732228445_wp / - data gffh (2, 3) / -0.37061732228445_wp / - data dftq (2, 3) / 0.39342500000000_wp / - data dfth (2, 3) / -0.39345400000000_wp / - data pbcq (2, 3) / 0.35924680736483_wp / - data pbch (2, 3) / -0.35924680736483_wp / - data clsq (2, 3) / 0.37061732228445_wp / - data clsh (2, 3) / -0.37061732228445_wp / - data hcount (2, 3) / 1.00000000000000_wp / - data ascale (2, 3) / 1.00000000000000_wp / - data refcovcn(2, 3) / 0.80196797025252_wp / - data refcn (2, 3) / 0.98647651737145_wp / - data refsys (2, 3) / 1 / - data alphaiw(:,2, 3) / & - & 27.7934790_wp, 25.9220070_wp, 21.8214140_wp, 14.1717810_wp, & - & 9.4824880_wp, 6.7129090_wp, 4.9857250_wp, 3.8465020_wp, & - & 3.0589760_wp, 2.4932250_wp, 2.0736610_wp, 1.7541010_wp, & - & 1.3073430_wp, 1.0165020_wp, 0.8161580_wp, 0.6719100_wp, & - & 0.5643080_wp, 0.3893270_wp, 0.2870170_wp, 0.1768550_wp, & - & 0.1211260_wp, 0.0602840_wp, 0.0362580_wp / -! REF Cl4Li4 - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 3) / 0.60553105026862_wp / - data refh (3, 3) / -0.60553105026862_wp / - data gffq (3, 3) / 0.44400000000000_wp / - data gffh (3, 3) / -0.44400000000000_wp / - data dftq (3, 3) / 0.60553105026862_wp / - data dfth (3, 3) / -0.60553105026862_wp / - data pbcq (3, 3) / 0.25700000000000_wp / - data pbch (3, 3) / -0.25700000000000_wp / - data clsq (3, 3) / 0.50233549783851_wp / - data clsh (3, 3) / -0.50233549783851_wp / - data hcount (3, 3) / 4.00000000000000_wp / - data ascale (3, 3) / 0.25000000000000_wp / - data refcovcn(3, 3) / 4.55700000000000_wp / - data refcn (3, 3) / 6.93900000000000_wp / - data refsys (3, 3) / 17 / - data alphaiw(:,3, 3) / & - & 84.6459010_wp, 83.6841238_wp, 80.9655079_wp, 72.0284169_wp, & - & 61.4818132_wp, 51.5922762_wp, 43.1612588_wp, 36.2527416_wp, & - & 30.6710866_wp, 26.1700904_wp, 22.5260442_wp, 19.5557200_wp, & - & 15.0928030_wp, 11.9795535_wp, 9.7376006_wp, 8.0762262_wp, & - & 6.8136584_wp, 4.7267579_wp, 3.4948520_wp, 2.1681444_wp, & - & 1.4997611_wp, 0.7718181_wp, 0.4815951_wp / - data refn(3) / 3 / -! REF Be - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 4) / -0.00000000000000_wp / - data refh (1, 4) / 0.00000000000000_wp / - data gffq (1, 4) / 0.00000000000000_wp / - data gffh (1, 4) / 0.00000000000000_wp / - data dftq (1, 4) / -0.00000000000000_wp / - data dfth (1, 4) / 0.00000000000000_wp / - data pbcq (1, 4) / -0.00000000000000_wp / - data pbch (1, 4) / 0.00000000000000_wp / - data clsq (1, 4) / 0.00000000000000_wp / - data clsh (1, 4) / 0.00000000000000_wp / - data hcount (1, 4) / 0.00000000000000_wp / - data ascale (1, 4) / 1.00000000000000_wp / - data refcovcn(1, 4) / 0.00000000000000_wp / - data refcn (1, 4) / 0.00000000000000_wp / - data refsys (1, 4) / 1 / - data alphaiw(:,1, 4) / & - & 42.8790460_wp, 39.9295910_wp, 33.1319060_wp, 19.8584460_wp, & - & 12.0562070_wp, 7.8731240_wp, 5.5003700_wp, 4.0522140_wp, & - & 3.1097180_wp, 2.4633930_wp, 2.0011630_wp, 1.6591860_wp, & - & 1.1965720_wp, 0.9061710_wp, 0.7119670_wp, 0.5756820_wp, & - & 0.4763260_wp, 0.3199380_wp, 0.2321350_wp, 0.1411470_wp, & - & 0.0965570_wp, 0.0488560_wp, 0.0302000_wp / -! REF BeH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 4) / 0.35318171705506_wp / - data refh (2, 4) / -0.35318171705506_wp / - data gffq (2, 4) / 0.17355187691088_wp / - data gffh (2, 4) / -0.17355187691088_wp / - data dftq (2, 4) / 0.16760600000000_wp / - data dfth (2, 4) / -0.16760000000000_wp / - data pbcq (2, 4) / 0.35318171705506_wp / - data pbch (2, 4) / -0.35318171705506_wp / - data clsq (2, 4) / 0.17355187691088_wp / - data clsh (2, 4) / -0.17355187691088_wp / - data hcount (2, 4) / 1.00000000000000_wp / - data ascale (2, 4) / 1.00000000000000_wp / - data refcovcn(2, 4) / 0.87483634146801_wp / - data refcn (2, 4) / 0.98079323297698_wp / - data refsys (2, 4) / 1 / - data alphaiw(:,2, 4) / & - & 33.9191750_wp, 30.6229690_wp, 25.1809150_wp, 17.1197860_wp, & - & 12.0494810_wp, 8.7823960_wp, 6.6233290_wp, 5.1483500_wp, & - & 4.1059930_wp, 3.3462160_wp, 2.7771820_wp, 2.3408840_wp, & - & 1.7276510_wp, 1.3276250_wp, 1.0528460_wp, 0.8562260_wp, & - & 0.7107890_wp, 0.4781520_wp, 0.3456310_wp, 0.2073370_wp, & - & 0.1396630_wp, 0.0681800_wp, 0.0409330_wp / -! REF BeH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 4) / 0.47868871444650_wp / - data refh (3, 4) / -0.23934435722325_wp / - data gffq (3, 4) / 0.31121011558254_wp / - data gffh (3, 4) / -0.15560505779127_wp / - data dftq (3, 4) / 0.33482500000000_wp / - data dfth (3, 4) / -0.16740900000000_wp / - data pbcq (3, 4) / 0.47868871444650_wp / - data pbch (3, 4) / -0.23934435722325_wp / - data clsq (3, 4) / 0.31121011558254_wp / - data clsh (3, 4) / -0.15560505779127_wp / - data hcount (3, 4) / 2.00000000000000_wp / - data ascale (3, 4) / 1.00000000000000_wp / - data refcovcn(3, 4) / 1.75692293756846_wp / - data refcn (3, 4) / 1.96965813264154_wp / - data refsys (3, 4) / 1 / - data alphaiw(:,3, 4) / & - & 20.3763510_wp, 19.9881660_wp, 18.9207290_wp, 15.6997430_wp, & - & 12.3941440_wp, 9.6994520_wp, 7.6613340_wp, 6.1448630_wp, & - & 5.0098820_wp, 4.1485350_wp, 3.4841730_wp, 2.9633890_wp, & - & 2.2143260_wp, 1.7146750_wp, 1.3662970_wp, 1.1143890_wp, & - & 0.9266450_wp, 0.6239030_wp, 0.4502460_wp, 0.2684610_wp, & - & 0.1795900_wp, 0.0862930_wp, 0.0511440_wp / -! REF Be4O4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 4) / -0.65605016262773_wp / - data refh (4, 4) / 0.00000000000000_wp / - data gffq (4, 4) / 0.68500000000000_wp / - data gffh (4, 4) / -0.68500000000000_wp / - data dftq (4, 4) / -0.65605016262773_wp / - data dfth (4, 4) / 0.00000000000000_wp / - data pbcq (4, 4) / 0.34700000000000_wp / - data pbch (4, 4) / -0.34700000000000_wp / - data clsq (4, 4) / 0.34700000000000_wp / - data clsh (4, 4) / -0.34700000000000_wp / - data hcount (4, 4) / 4.00000000000000_wp / - data ascale (4, 4) / 0.25000000000000_wp / - data refcovcn(4, 4) / 8.44900000000000_wp / - data refcn (4, 4) / 10.26200000000000_wp / - data refsys (4, 4) / 9 / - data alphaiw(:,4, 4) / & - & 50.8062040_wp, 50.0592716_wp, 48.0905154_wp, 42.5028663_wp, & - & 36.7056665_wp, 31.5232793_wp, 27.1066190_wp, 23.4118521_wp, & - & 20.3403941_wp, 17.7870106_wp, 15.6568911_wp, 13.8703586_wp, & - & 11.0817107_wp, 9.0435022_wp, 7.5156407_wp, 6.3438199_wp, & - & 5.4266858_wp, 3.8505033_wp, 2.8781608_wp, 1.9058183_wp, & - & 1.2248615_wp, 0.6029055_wp, 0.3602096_wp / - data refn(4) / 4 / -! REF B - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 5) / -0.00000000000001_wp / - data refh (1, 5) / 0.00000000000000_wp / - data gffq (1, 5) / 0.00000000000000_wp / - data gffh (1, 5) / 0.00000000000000_wp / - data dftq (1, 5) / -0.00000000000001_wp / - data dfth (1, 5) / 0.00000000000000_wp / - data pbcq (1, 5) / -0.00000000000001_wp / - data pbch (1, 5) / 0.00000000000000_wp / - data clsq (1, 5) / 0.00000000000000_wp / - data clsh (1, 5) / 0.00000000000000_wp / - data hcount (1, 5) / 0.00000000000000_wp / - data ascale (1, 5) / 1.00000000000000_wp / - data refcovcn(1, 5) / 0.00000000000000_wp / - data refcn (1, 5) / 0.00000000000000_wp / - data refsys (1, 5) / 1 / - data alphaiw(:,1, 5) / & - & 22.1068880_wp, 21.3442260_wp, 19.4317910_wp, 14.6694210_wp, & - & 10.6975470_wp, 7.9023200_wp, 5.9922100_wp, 4.6684490_wp, & - & 3.7269880_wp, 3.0389440_wp, 2.5231990_wp, 2.1277390_wp, & - & 1.5720620_wp, 1.2095680_wp, 0.9603270_wp, 0.7816570_wp, & - & 0.6491900_wp, 0.4364560_wp, 0.3146920_wp, 0.1873730_wp, & - & 0.1252700_wp, 0.0602010_wp, 0.0356010_wp / -! REF BH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 5) / 0.15557155274674_wp / - data refh (2, 5) / -0.15557155274761_wp / - data gffq (2, 5) / -0.10464538187607_wp / - data gffh (2, 5) / 0.10464538187607_wp / - data dftq (2, 5) / 0.06722800000000_wp / - data dfth (2, 5) / -0.06723200000000_wp / - data pbcq (2, 5) / 0.15557155274674_wp / - data pbch (2, 5) / -0.15557155274761_wp / - data clsq (2, 5) / -0.10464538187607_wp / - data clsh (2, 5) / 0.10464538187607_wp / - data hcount (2, 5) / 1.00000000000000_wp / - data ascale (2, 5) / 1.00000000000000_wp / - data refcovcn(2, 5) / 0.93017535174568_wp / - data refcn (2, 5) / 0.97061615724771_wp / - data refsys (2, 5) / 1 / - data alphaiw(:,2, 5) / & - & 20.5521070_wp, 19.9101690_wp, 18.3552210_wp, 14.5802680_wp, & - & 11.3056180_wp, 8.8165140_wp, 6.9794390_wp, 5.6206180_wp, & - & 4.6022690_wp, 3.8263850_wp, 3.2251530_wp, 2.7516720_wp, & - & 2.0664510_wp, 1.6059710_wp, 1.2828710_wp, 1.0479810_wp, & - & 0.8721210_wp, 0.5869300_wp, 0.4224710_wp, 0.2500750_wp, & - & 0.1661340_wp, 0.0788140_wp, 0.0462310_wp / -! REF BH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 5) / 0.19433603553394_wp / - data refh (3, 5) / -0.09716801776697_wp / - data gffq (3, 5) / -0.20153708141000_wp / - data gffh (3, 5) / 0.10076854070500_wp / - data dftq (3, 5) / 0.10046100000000_wp / - data dfth (3, 5) / -0.05023400000000_wp / - data pbcq (3, 5) / 0.19433603553394_wp / - data pbch (3, 5) / -0.09716801776697_wp / - data clsq (3, 5) / -0.20153708141000_wp / - data clsh (3, 5) / 0.10076854070500_wp / - data hcount (3, 5) / 2.00000000000000_wp / - data ascale (3, 5) / 1.00000000000000_wp / - data refcovcn(3, 5) / 1.86318070483743_wp / - data refcn (3, 5) / 1.94412533738189_wp / - data refsys (3, 5) / 1 / - data alphaiw(:,3, 5) / & - & 20.2806350_wp, 19.1635070_wp, 17.8009360_wp, 14.8840980_wp, & - & 12.0983160_wp, 9.7836060_wp, 7.9569310_wp, 6.5370310_wp, & - & 5.4328530_wp, 4.5678260_wp, 3.8830910_wp, 3.3348630_wp, & - & 2.5273350_wp, 1.9752950_wp, 1.5835380_wp, 1.2965230_wp, & - & 1.0804740_wp, 0.7281530_wp, 0.5240250_wp, 0.3095240_wp, & - & 0.2050450_wp, 0.0966460_wp, 0.0564440_wp / -! REF BH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 5) / 0.24475443834742_wp / - data refh (4, 5) / -0.08158481278247_wp / - data gffq (4, 5) / -0.28222637549158_wp / - data gffh (4, 5) / 0.09407545849719_wp / - data dftq (4, 5) / 0.16753000000000_wp / - data dfth (4, 5) / -0.05584833333333_wp / - data pbcq (4, 5) / 0.24475443834742_wp / - data pbch (4, 5) / -0.08158481278247_wp / - data clsq (4, 5) / -0.28222637549158_wp / - data clsh (4, 5) / 0.09407545849719_wp / - data hcount (4, 5) / 3.00000000000000_wp / - data ascale (4, 5) / 1.00000000000000_wp / - data refcovcn(4, 5) / 2.79150308430417_wp / - data refcn (4, 5) / 2.91284702438220_wp / - data refsys (4, 5) / 1 / - data alphaiw(:,4, 5) / & - & 17.3839000_wp, 17.1992340_wp, 16.6725580_wp, 14.8986510_wp, & - & 12.7407520_wp, 10.6754850_wp, 8.8969080_wp, 7.4349140_wp, & - & 6.2546920_wp, 5.3056760_wp, 4.5401840_wp, 3.9186610_wp, & - & 2.9899200_wp, 2.3464510_wp, 1.8858730_wp, 1.5464990_wp, & - & 1.2900300_wp, 0.8701190_wp, 0.6260260_wp, 0.3691130_wp, & - & 0.2439620_wp, 0.1143850_wp, 0.0665550_wp / -! REF B2H6 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (5, 5) / 0.14920702115395_wp / - data refh (5, 5) / -0.04973567371798_wp / - data gffq (5, 5) / -0.34038820700608_wp / - data gffh (5, 5) / 0.11346273566869_wp / - data dftq (5, 5) / 0.04833100000000_wp / - data dfth (5, 5) / -0.01613466666667_wp / - data pbcq (5, 5) / 0.14920702115395_wp / - data pbch (5, 5) / -0.04973567371798_wp / - data clsq (5, 5) / -0.34038820700608_wp / - data clsh (5, 5) / 0.11346273566869_wp / - data hcount (5, 5) / 6.00000000000000_wp / - data ascale (5, 5) / 0.50000000000000_wp / - data refcovcn(5, 5) / 4.41327468359181_wp / - data refcn (5, 5) / 4.58564454717390_wp / - data refsys (5, 5) / 1 / - data alphaiw(:,5, 5) / & - & 33.3389310_wp, 33.0011270_wp, 32.0357710_wp, 28.7639060_wp, & - & 24.7422160_wp, 20.8503600_wp, 17.4641170_wp, 14.6555110_wp, & - & 12.3709610_wp, 10.5223950_wp, 9.0236300_wp, 7.8016400_wp, & - & 5.9670990_wp, 4.6901690_wp, 3.7733460_wp, 3.0963780_wp, & - & 2.5840490_wp, 1.7440470_wp, 1.2552220_wp, 0.7404570_wp, & - & 0.4896440_wp, 0.2299100_wp, 0.1339700_wp / - data refn(5) / 5 / -! REF C - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 6) / -0.00000000000001_wp / - data refh (1, 6) / 0.00000000000000_wp / - data gffq (1, 6) / 0.00000000000000_wp / - data gffh (1, 6) / 0.00000000000000_wp / - data dftq (1, 6) / -0.00000000000001_wp / - data dfth (1, 6) / 0.00000000000000_wp / - data pbcq (1, 6) / -0.00000000000001_wp / - data pbch (1, 6) / 0.00000000000000_wp / - data clsq (1, 6) / 0.00000000000000_wp / - data clsh (1, 6) / 0.00000000000000_wp / - data hcount (1, 6) / 0.00000000000000_wp / - data ascale (1, 6) / 1.00000000000000_wp / - data refcovcn(1, 6) / 0.00000000000000_wp / - data refcn (1, 6) / 0.00000000000000_wp / - data refsys (1, 6) / 1 / - data alphaiw(:,1, 6) / & - & 12.3555340_wp, 12.1386640_wp, 11.5492610_wp, 9.7999490_wp, & - & 7.9916820_wp, 6.4691120_wp, 5.2715550_wp, 4.3463700_wp, & - & 3.6298580_wp, 3.0691570_wp, 2.6246820_wp, 2.2676780_wp, & - & 1.7384300_wp, 1.3729830_wp, 1.1110210_wp, 0.9172590_wp, & - & 0.7701000_wp, 0.5269110_wp, 0.3835030_wp, 0.2298730_wp, & - & 0.1535810_wp, 0.0732580_wp, 0.0431920_wp / -! REF CH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 6) / -0.12994792301999_wp / - data refh (2, 6) / 0.12994792301999_wp / - data gffq (2, 6) / -0.17123705791311_wp / - data gffh (2, 6) / 0.17123705791311_wp / - data dftq (2, 6) / -0.01475500000000_wp / - data dfth (2, 6) / 0.01475400000000_wp / - data pbcq (2, 6) / -0.12994792301999_wp / - data pbch (2, 6) / 0.12994792301999_wp / - data clsq (2, 6) / -0.17123705791311_wp / - data clsh (2, 6) / 0.17123705791311_wp / - data hcount (2, 6) / 1.00000000000000_wp / - data ascale (2, 6) / 1.00000000000000_wp / - data refcovcn(2, 6) / 0.91894761153698_wp / - data refcn (2, 6) / 0.98678926403687_wp / - data refsys (2, 6) / 1 / - data alphaiw(:,2, 6) / & - & 14.5482810_wp, 14.2754640_wp, 13.3786710_wp, 11.3492310_wp, & - & 9.4185310_wp, 7.7719120_wp, 6.4361850_wp, 5.3728750_wp, & - & 4.5287720_wp, 3.8553340_wp, 3.3134960_wp, 2.8732790_wp, & - & 2.2127670_wp, 1.7514880_wp, 1.4184590_wp, 1.1710210_wp, & - & 0.9825780_wp, 0.6705550_wp, 0.4865370_wp, 0.2899040_wp, & - & 0.1927160_wp, 0.0910580_wp, 0.0533330_wp / -! REF C2H2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 6) / -0.07885200894330_wp / - data refh (3, 6) / 0.07885200894330_wp / - data gffq (3, 6) / -0.14210003554128_wp / - data gffh (3, 6) / 0.14210003554128_wp / - data dftq (3, 6) / -0.09381500000000_wp / - data dfth (3, 6) / 0.09381750000000_wp / - data pbcq (3, 6) / -0.07885200894330_wp / - data pbch (3, 6) / 0.07885200894330_wp / - data clsq (3, 6) / -0.14210003554128_wp / - data clsh (3, 6) / 0.14210003554128_wp / - data hcount (3, 6) / 2.00000000000000_wp / - data ascale (3, 6) / 0.50000000000000_wp / - data refcovcn(3, 6) / 1.90786062124811_wp / - data refcn (3, 6) / 1.99847658843687_wp / - data refsys (3, 6) / 1 / - data alphaiw(:,3, 6) / & - & 23.0116230_wp, 22.7312670_wp, 21.9447640_wp, 19.4160980_wp, & - & 16.5257670_wp, 13.8835800_wp, 11.6644030_wp, 9.8566400_wp, & - & 8.3954220_wp, 7.2118160_wp, 6.2469570_wp, 5.4540580_wp, & - & 4.2475560_wp, 3.3914730_wp, 2.7655050_wp, 2.2955930_wp, & - & 1.9346700_wp, 1.3305920_wp, 0.9701360_wp, 0.5811850_wp, & - & 0.3874320_wp, 0.1836940_wp, 0.1078100_wp / -! REF C2H4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 6) / -0.07676292658733_wp / - data refh (4, 6) / 0.03838146329367_wp / - data gffq (4, 6) / -0.22250854670718_wp / - data gffh (4, 6) / 0.11125427335359_wp / - data dftq (4, 6) / -0.07569600000000_wp / - data dfth (4, 6) / 0.03783500000000_wp / - data pbcq (4, 6) / -0.07676292658733_wp / - data pbch (4, 6) / 0.03838146329367_wp / - data clsq (4, 6) / -0.22250854670718_wp / - data clsh (4, 6) / 0.11125427335359_wp / - data hcount (4, 6) / 4.00000000000000_wp / - data ascale (4, 6) / 0.50000000000000_wp / - data refcovcn(4, 6) / 2.83122393221341_wp / - data refcn (4, 6) / 2.99872598643336_wp / - data refsys (4, 6) / 1 / - data alphaiw(:,4, 6) / & - & 27.4537640_wp, 27.0921900_wp, 26.0934140_wp, 23.0050050_wp, & - & 19.6170750_wp, 16.5717410_wp, 14.0107840_wp, 11.9057630_wp, & - & 10.1859920_wp, 8.7791490_wp, 7.6227700_wp, 6.6661200_wp, & - & 5.2000230_wp, 4.1529630_wp, 3.3845150_wp, 2.8065480_wp, & - & 2.3623130_wp, 1.6190990_wp, 1.1765830_wp, 0.7009620_wp, & - & 0.4652560_wp, 0.2188710_wp, 0.1277540_wp / -! REF C2H6 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (5, 6) / -0.09463126916388_wp / - data refh (5, 6) / 0.03154375638796_wp / - data gffq (5, 6) / -0.25653918216622_wp / - data gffh (5, 6) / 0.08551306072207_wp / - data dftq (5, 6) / -0.07884500000000_wp / - data dfth (5, 6) / 0.02627566666667_wp / - data pbcq (5, 6) / -0.09463126916388_wp / - data pbch (5, 6) / 0.03154375638796_wp / - data clsq (5, 6) / -0.25653918216622_wp / - data clsh (5, 6) / 0.08551306072207_wp / - data hcount (5, 6) / 6.00000000000000_wp / - data ascale (5, 6) / 0.50000000000000_wp / - data refcovcn(5, 6) / 3.74870030209262_wp / - data refcn (5, 6) / 3.98439894415100_wp / - data refsys (5, 6) / 1 / - data alphaiw(:,5, 6) / & - & 28.3352760_wp, 28.0932470_wp, 27.3990360_wp, 25.0151020_wp, & - & 22.0076950_wp, 18.9989890_wp, 16.2867160_wp, 13.9588710_wp, & - & 12.0051730_wp, 10.3795410_wp, 9.0286370_wp, 7.9030880_wp, & - & 6.1676970_wp, 4.9231280_wp, 4.0083160_wp, 3.3200870_wp, & - & 2.7913060_wp, 1.9077980_wp, 1.3830030_wp, 0.8207370_wp, & - & 0.5431290_wp, 0.2541200_wp, 0.1477570_wp / -! REF C6H6 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (6, 6) / -0.02858894127595_wp / - data refh (6, 6) / 0.02858894127595_wp / - data gffq (6, 6) / -0.10441353918078_wp / - data gffh (6, 6) / 0.10441353918078_wp / - data dftq (6, 6) / -0.03982383333333_wp / - data dfth (6, 6) / 0.03982566666667_wp / - data pbcq (6, 6) / -0.02858894127595_wp / - data pbch (6, 6) / 0.02858894127595_wp / - data clsq (6, 6) / -0.10441353918078_wp / - data clsh (6, 6) / 0.10441353918078_wp / - data hcount (6, 6) / 6.00000000000000_wp / - data ascale (6, 6) / 0.16666666666667_wp / - data refcovcn(6, 6) / 2.91832701804388_wp / - data refcn (6, 6) / 3.14177128194115_wp / - data refsys (6, 6) / 1 / - data alphaiw(:,6, 6) / & - & 68.5832590_wp, 67.5115260_wp, 64.6123080_wp, 56.1286650_wp, & - & 47.4318310_wp, 39.9459190_wp, 33.7814890_wp, 28.7553020_wp, & - & 24.6561470_wp, 21.2992860_wp, 18.5340330_wp, 16.2406480_wp, & - & 12.7133690_wp, 10.1832050_wp, 8.3194640_wp, 6.9133790_wp, & - & 5.8298100_wp, 4.0106600_wp, 2.9230920_wp, 1.7494800_wp, & - & 1.1654830_wp, 0.5523060_wp, 0.3242020_wp / -! REF OC - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (7, 6) / 0.05061953301341_wp / - data refh (7, 6) / -0.05061953301341_wp / - data gffq (7, 6) / 0.21030312699251_wp / - data gffh (7, 6) / -0.21030312699251_wp / - data dftq (7, 6) / 0.09609600000000_wp / - data dfth (7, 6) / -0.09609000000000_wp / - data pbcq (7, 6) / 0.05061953301341_wp / - data pbch (7, 6) / -0.05061953301341_wp / - data clsq (7, 6) / 0.21030312699251_wp / - data clsh (7, 6) / -0.21030312699251_wp / - data hcount (7, 6) / 1.00000000000000_wp / - data ascale (7, 6) / 1.00000000000000_wp / - data refcovcn(7, 6) / 0.85560990866661_wp / - data refcn (7, 6) / 0.99995005170393_wp / - data refsys (7, 6) / 2 / - data alphaiw(:,7, 6) / & - & 7.7402500_wp, 7.6643000_wp, 7.4486700_wp, 6.7286500_wp, & - & 5.8533600_wp, 5.0045500_wp, 4.2585700_wp, 3.6316200_wp, & - & 3.1142900_wp, 2.6894300_wp, 2.3397600_wp, 2.0503600_wp, & - & 1.6066900_wp, 1.2894400_wp, 1.0561100_wp, 0.8801010_wp, & - & 0.7443600_wp, 0.5158280_wp, 0.3784030_wp, 0.2287990_wp, & - & 0.1535500_wp, 0.0736385_wp, 0.0435460_wp / - data refn(6) / 7 / -! REF N - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 7) / -0.00000000000000_wp / - data refh (1, 7) / 0.00000000000000_wp / - data gffq (1, 7) / 0.00000000000000_wp / - data gffh (1, 7) / 0.00000000000000_wp / - data dftq (1, 7) / -0.00000000000000_wp / - data dfth (1, 7) / 0.00000000000000_wp / - data pbcq (1, 7) / -0.00000000000000_wp / - data pbch (1, 7) / 0.00000000000000_wp / - data clsq (1, 7) / 0.00000000000000_wp / - data clsh (1, 7) / 0.00000000000000_wp / - data hcount (1, 7) / 0.00000000000000_wp / - data ascale (1, 7) / 1.00000000000000_wp / - data refcovcn(1, 7) / 0.00000000000000_wp / - data refcn (1, 7) / 0.00000000000000_wp / - data refsys (1, 7) / 1 / - data alphaiw(:,1, 7) / & - & 7.5385090_wp, 7.4657840_wp, 7.2592230_wp, 6.5708420_wp, & - & 5.7412090_wp, 4.9445040_wp, 4.2474110_wp, 3.6605820_wp, & - & 3.1734720_wp, 2.7700380_wp, 2.4347170_wp, 2.1542670_wp, & - & 1.7174610_wp, 1.3984350_wp, 1.1591760_wp, 0.9755810_wp, & - & 0.8318860_wp, 0.5852590_wp, 0.4337270_wp, 0.2654650_wp, & - & 0.1792040_wp, 0.0860960_wp, 0.0507150_wp / -! REF NH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 7) / -0.17975369721743_wp / - data refh (2, 7) / 0.17975369722031_wp / - data gffq (2, 7) / -0.35298592555229_wp / - data gffh (2, 7) / 0.35298592555229_wp / - data dftq (2, 7) / -0.09635100000000_wp / - data dfth (2, 7) / 0.09635100000000_wp / - data pbcq (2, 7) / -0.17975369721743_wp / - data pbch (2, 7) / 0.17975369722031_wp / - data clsq (2, 7) / -0.35298592555229_wp / - data clsh (2, 7) / 0.35298592555229_wp / - data hcount (2, 7) / 1.00000000000000_wp / - data ascale (2, 7) / 1.00000000000000_wp / - data refcovcn(2, 7) / 0.85827791612782_wp / - data refcn (2, 7) / 0.99440725902444_wp / - data refsys (2, 7) / 1 / - data alphaiw(:,2, 7) / & - & 9.8340890_wp, 9.6980440_wp, 9.3521500_wp, 8.3811310_wp, & - & 7.3184230_wp, 6.3183850_wp, 5.4407240_wp, 4.6956550_wp, & - & 4.0720980_wp, 3.5523310_wp, 3.1184230_wp, 2.7545880_wp, & - & 2.1872670_wp, 1.7734490_wp, 1.4640490_wp, 1.2275070_wp, & - & 1.0430710_wp, 0.7283800_wp, 0.5365400_wp, 0.3254160_wp, & - & 0.2182610_wp, 0.1038080_wp, 0.0607780_wp / -! REF N2H2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 7) / -0.15258555866677_wp / - data refh (3, 7) / 0.15258555866677_wp / - data gffq (3, 7) / -0.30125788296606_wp / - data gffh (3, 7) / 0.30125788296606_wp / - data dftq (3, 7) / -0.11128400000000_wp / - data dfth (3, 7) / 0.11128900000000_wp / - data pbcq (3, 7) / -0.15258555866677_wp / - data pbch (3, 7) / 0.15258555866677_wp / - data clsq (3, 7) / -0.30125788296606_wp / - data clsh (3, 7) / 0.30125788296606_wp / - data hcount (3, 7) / 2.00000000000000_wp / - data ascale (3, 7) / 0.50000000000000_wp / - data refcovcn(3, 7) / 1.83985112339643_wp / - data refcn (3, 7) / 2.01427212990570_wp / - data refsys (3, 7) / 1 / - data alphaiw(:,3, 7) / & - & 18.5281530_wp, 18.3270930_wp, 17.7675350_wp, 15.9940890_wp, & - & 13.9674690_wp, 12.0720960_wp, 10.4237930_wp, 9.0298300_wp, & - & 7.8623050_wp, 6.8857300_wp, 6.0666250_wp, 5.3763210_wp, & - & 4.2923510_wp, 3.4950320_wp, 2.8948440_wp, 2.4334700_wp, & - & 2.0721210_wp, 1.4520950_wp, 1.0718490_wp, 0.6513790_wp, & - & 0.4372510_wp, 0.2081480_wp, 0.1219450_wp / -! REF NH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 7) / -0.42898107659879_wp / - data refh (4, 7) / 0.14299369219960_wp / - data gffq (4, 7) / -0.82429723124422_wp / - data gffh (4, 7) / 0.27476574374807_wp / - data dftq (4, 7) / -0.29233400000000_wp / - data dfth (4, 7) / 0.09745100000000_wp / - data pbcq (4, 7) / -0.42898107659879_wp / - data pbch (4, 7) / 0.14299369219960_wp / - data clsq (4, 7) / -0.82429723124422_wp / - data clsh (4, 7) / 0.27476574374807_wp / - data hcount (4, 7) / 3.00000000000000_wp / - data ascale (4, 7) / 1.00000000000000_wp / - data refcovcn(4, 7) / 2.58039902538908_wp / - data refcn (4, 7) / 2.99026427338514_wp / - data refsys (4, 7) / 1 / - data alphaiw(:,4, 7) / & - & 13.8928580_wp, 13.7335660_wp, 13.2948950_wp, 11.9342710_wp, & - & 10.4022050_wp, 8.9706190_wp, 7.7218140_wp, 6.6635680_wp, & - & 5.7772340_wp, 5.0371340_wp, 4.4181730_wp, 3.8984410_wp, & - & 3.0872240_wp, 2.4956330_wp, 2.0539790_wp, 1.7170460_wp, & - & 1.4549570_wp, 1.0095450_wp, 0.7395630_wp, 0.4445600_wp, & - & 0.2961500_wp, 0.1392520_wp, 0.0809340_wp / -! REF N2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (5, 7) / -0.00000000000000_wp / - data refh (5, 7) / 0.00000000000000_wp / - data gffq (5, 7) / 0.00000000000000_wp / - data gffh (5, 7) / 0.00000000000000_wp / - data dftq (5, 7) / 0.00000100000000_wp / - data dfth (5, 7) / 0.00000000000000_wp / - data pbcq (5, 7) / -0.00000000000000_wp / - data pbch (5, 7) / 0.00000000000000_wp / - data clsq (5, 7) / 0.00000000000000_wp / - data clsh (5, 7) / 0.00000000000000_wp / - data hcount (5, 7) / 0.00000000000000_wp / - data ascale (5, 7) / 0.50000000000000_wp / - data refcovcn(5, 7) / 0.98085535554904_wp / - data refcn (5, 7) / 0.99998952959314_wp / - data refsys (5, 7) / 1 / - data alphaiw(:,5, 7) / & - & 11.6125430_wp, 11.5410500_wp, 11.3332410_wp, 10.5895270_wp, & - & 9.5886300_wp, 8.5228410_wp, 7.5106350_wp, 6.6043140_wp, & - & 5.8164280_wp, 5.1406550_wp, 4.5636850_wp, 4.0709240_wp, & - & 3.2858130_wp, 2.6994530_wp, 2.2527560_wp, 1.9059510_wp, & - & 1.6320270_wp, 1.1565830_wp, 0.8609730_wp, 0.5294970_wp, & - & 0.3582750_wp, 0.1725840_wp, 0.1018070_wp / - data refn(7) / 5 / -! REF O - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 8) / 0.00000000000001_wp / - data refh (1, 8) / 0.00000000000000_wp / - data gffq (1, 8) / 0.00000000000000_wp / - data gffh (1, 8) / 0.00000000000000_wp / - data dftq (1, 8) / 0.00000000000001_wp / - data dfth (1, 8) / 0.00000000000000_wp / - data pbcq (1, 8) / 0.00000000000001_wp / - data pbch (1, 8) / 0.00000000000000_wp / - data clsq (1, 8) / 0.00000000000000_wp / - data clsh (1, 8) / 0.00000000000000_wp / - data hcount (1, 8) / 0.00000000000000_wp / - data ascale (1, 8) / 1.00000000000000_wp / - data refcovcn(1, 8) / 0.00000000000000_wp / - data refcn (1, 8) / 0.00000000000000_wp / - data refsys (1, 8) / 1 / - data alphaiw(:,1, 8) / & - & 5.1967090_wp, 5.1644300_wp, 5.0715690_wp, 4.7484500_wp, & - & 4.3273530_wp, 3.8854260_wp, 3.4648010_wp, 3.0838640_wp, & - & 2.7478290_wp, 2.4553310_wp, 2.2021600_wp, 1.9832410_wp, & - & 1.6287590_wp, 1.3587170_wp, 1.1492470_wp, 0.9838790_wp, & - & 0.8512370_wp, 0.6158310_wp, 0.4654260_wp, 0.2921270_wp, & - & 0.2001820_wp, 0.0978590_wp, 0.0579230_wp / -! REF OH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 8) / -0.33069420009468_wp / - data refh (2, 8) / 0.33069420009468_wp / - data gffq (2, 8) / -0.35471470167212_wp / - data gffh (2, 8) / 0.35471470167212_wp / - data dftq (2, 8) / -0.16394400000000_wp / - data dfth (2, 8) / 0.16394400000000_wp / - data pbcq (2, 8) / -0.33069420009468_wp / - data pbch (2, 8) / 0.33069420009468_wp / - data clsq (2, 8) / -0.35471470167212_wp / - data clsh (2, 8) / 0.35471470167212_wp / - data hcount (2, 8) / 1.00000000000000_wp / - data ascale (2, 8) / 1.00000000000000_wp / - data refcovcn(2, 8) / 0.80416789582615_wp / - data refcn (2, 8) / 0.99245941779060_wp / - data refsys (2, 8) / 1 / - data alphaiw(:,2, 8) / & - & 7.2941570_wp, 7.2356790_wp, 7.0728280_wp, 6.5406890_wp, & - & 5.8872890_wp, 5.2288430_wp, 4.6198180_wp, 4.0794700_wp, & - & 3.6098730_wp, 3.2056430_wp, 2.8587920_wp, 2.5610180_wp, & - & 2.0831650_wp, 1.7231230_wp, 1.4466600_wp, 1.2304460_wp, & - & 1.0585030_wp, 0.7570550_wp, 0.5672680_wp, 0.3517810_wp, & - & 0.2391180_wp, 0.1155270_wp, 0.0679560_wp / -! REF OH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 8) / -0.56376716743110_wp / - data refh (3, 8) / 0.28188358371555_wp / - data gffq (3, 8) / -0.59881526060460_wp / - data gffh (3, 8) / 0.29940763030230_wp / - data dftq (3, 8) / -0.31412100000000_wp / - data dfth (3, 8) / 0.15706300000000_wp / - data pbcq (3, 8) / -0.56376716743110_wp / - data pbch (3, 8) / 0.28188358371555_wp / - data clsq (3, 8) / -0.59881526060460_wp / - data clsh (3, 8) / 0.29940763030230_wp / - data hcount (3, 8) / 2.00000000000000_wp / - data ascale (3, 8) / 1.00000000000000_wp / - data refcovcn(3, 8) / 1.61123940672270_wp / - data refcn (3, 8) / 1.98869274482158_wp / - data refsys (3, 8) / 1 / - data alphaiw(:,3, 8) / & - & 9.3715840_wp, 9.2917670_wp, 9.0663960_wp, 8.3227770_wp, & - & 7.4235050_wp, 6.5392070_wp, 5.7386200_wp, 5.0398020_wp, & - & 4.4396540_wp, 3.9274640_wp, 3.4907530_wp, 3.1176580_wp, & - & 2.5222470_wp, 2.0764190_wp, 1.7359450_wp, 1.4709930_wp, & - & 1.2612520_wp, 0.8959550_wp, 0.6678320_wp, 0.4109820_wp, & - & 0.2778660_wp, 0.1331600_wp, 0.0779780_wp / -! REF O2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 8) / -0.00000000000002_wp / - data refh (4, 8) / 0.00000000000000_wp / - data gffq (4, 8) / 0.00000000000000_wp / - data gffh (4, 8) / 0.00000000000000_wp / - data dftq (4, 8) / -0.00000200000000_wp / - data dfth (4, 8) / 0.00000000000000_wp / - data pbcq (4, 8) / -0.00000000000002_wp / - data pbch (4, 8) / 0.00000000000000_wp / - data clsq (4, 8) / 0.00000000000000_wp / - data clsh (4, 8) / 0.00000000000000_wp / - data hcount (4, 8) / 0.00000000000000_wp / - data ascale (4, 8) / 0.50000000000000_wp / - data refcovcn(4, 8) / 0.97984400975835_wp / - data refcn (4, 8) / 0.99856725131399_wp / - data refsys (4, 8) / 1 / - data alphaiw(:,4, 8) / & - & 10.3975870_wp, 10.3144230_wp, 10.0802310_wp, 9.3150480_wp, & - & 8.4027020_wp, 7.5095120_wp, 6.6939110_wp, 5.9700690_wp, & - & 5.3361820_wp, 4.7845300_wp, 4.3054570_wp, 3.8891980_wp, & - & 3.2100590_wp, 2.6878840_wp, 2.2798670_wp, 1.9559530_wp, & - & 1.6950280_wp, 1.2295900_wp, 0.9306730_wp, 0.5848620_wp, & - & 0.4008950_wp, 0.1959850_wp, 0.1160240_wp / - data refn(8) / 4 / -! REF F - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 9) / 0.00000000000001_wp / - data refh (1, 9) / 0.00000000000000_wp / - data gffq (1, 9) / 0.00000000000000_wp / - data gffh (1, 9) / 0.00000000000000_wp / - data dftq (1, 9) / 0.00000000000001_wp / - data dfth (1, 9) / 0.00000000000000_wp / - data pbcq (1, 9) / 0.00000000000001_wp / - data pbch (1, 9) / 0.00000000000000_wp / - data clsq (1, 9) / 0.00000000000000_wp / - data clsh (1, 9) / 0.00000000000000_wp / - data hcount (1, 9) / 0.00000000000000_wp / - data ascale (1, 9) / 1.00000000000000_wp / - data refcovcn(1, 9) / 0.00000000000000_wp / - data refcn (1, 9) / 0.00000000000000_wp / - data refsys (1, 9) / 1 / - data alphaiw(:,1, 9) / & - & 3.6338390_wp, 3.6196960_wp, 3.5783940_wp, 3.4279380_wp, & - & 3.2173720_wp, 2.9799290_wp, 2.7383490_wp, 2.5057910_wp, & - & 2.2889990_wp, 2.0908140_wp, 1.9117910_wp, 1.7512000_wp, & - & 1.4795260_wp, 1.2627740_wp, 1.0886880_wp, 0.9474060_wp, & - & 0.8314380_wp, 0.6189740_wp, 0.4778550_wp, 0.3086410_wp, & - & 0.2153540_wp, 0.1079130_wp, 0.0645990_wp / -! REF FH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 9) / -0.39039862127573_wp / - data refh (2, 9) / 0.39039862127574_wp / - data gffq (2, 9) / -0.24773915491465_wp / - data gffh (2, 9) / 0.24773915491465_wp / - data dftq (2, 9) / -0.22072200000000_wp / - data dfth (2, 9) / 0.22072100000000_wp / - data pbcq (2, 9) / -0.39039862127573_wp / - data pbch (2, 9) / 0.39039862127574_wp / - data clsq (2, 9) / -0.24773915491465_wp / - data clsh (2, 9) / 0.24773915491465_wp / - data hcount (2, 9) / 1.00000000000000_wp / - data ascale (2, 9) / 1.00000000000000_wp / - data refcovcn(2, 9) / 0.74076991274917_wp / - data refcn (2, 9) / 0.99820363068818_wp / - data refsys (2, 9) / 1 / - data alphaiw(:,2, 9) / & - & 5.4170520_wp, 5.3885820_wp, 5.3062630_wp, 5.0155720_wp, & - & 4.6285580_wp, 4.2137360_wp, 3.8104020_wp, 3.4368990_wp, & - & 3.0998560_wp, 2.7999440_wp, 2.5350070_wp, 2.3017150_wp, & - & 1.9155660_wp, 1.6145960_wp, 1.3772910_wp, 1.1876550_wp, & - & 1.0340620_wp, 0.7578460_wp, 0.5783980_wp, 0.3678490_wp, & - & 0.2541230_wp, 0.1255490_wp, 0.0746120_wp / - data refn(9) / 2 / -! REF Ne - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 10) / 0.00000000000000_wp / - data refh (1, 10) / 0.00000000000000_wp / - data gffq (1, 10) / 0.00000000000000_wp / - data gffh (1, 10) / 0.00000000000000_wp / - data dftq (1, 10) / 0.00000000000000_wp / - data dfth (1, 10) / 0.00000000000000_wp / - data pbcq (1, 10) / 0.00000000000000_wp / - data pbch (1, 10) / 0.00000000000000_wp / - data clsq (1, 10) / 0.00000000000000_wp / - data clsh (1, 10) / 0.00000000000000_wp / - data hcount (1, 10) / 0.00000000000000_wp / - data ascale (1, 10) / 1.00000000000000_wp / - data refcovcn(1, 10) / 0.00000000000000_wp / - data refcn (1, 10) / 0.00000000000000_wp / - data refsys (1, 10) / 1 / - data alphaiw(:,1, 10) / & - & 2.6227940_wp, 2.6160810_wp, 2.5963010_wp, 2.5221150_wp, & - & 2.4130070_wp, 2.2831850_wp, 2.1442240_wp, 2.0040890_wp, & - & 1.8677460_wp, 1.7380750_wp, 1.6165850_wp, 1.5039070_wp, & - & 1.3049180_wp, 1.1383170_wp, 0.9993630_wp, 0.8832020_wp, & - & 0.7855560_wp, 0.6010260_wp, 0.4739350_wp, 0.3155110_wp, & - & 0.2245720_wp, 0.1157090_wp, 0.0702160_wp / - data refn(10) / 1 / -! REF Na - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 11) / -0.00000000000000_wp / - data refh (1, 11) / 0.00000000000000_wp / - data gffq (1, 11) / 0.00000000000000_wp / - data gffh (1, 11) / 0.00000000000000_wp / - data dftq (1, 11) / -0.00000000000000_wp / - data dfth (1, 11) / 0.00000000000000_wp / - data pbcq (1, 11) / -0.00000000000000_wp / - data pbch (1, 11) / 0.00000000000000_wp / - data clsq (1, 11) / 0.00000000000000_wp / - data clsh (1, 11) / 0.00000000000000_wp / - data hcount (1, 11) / 0.00000000000000_wp / - data ascale (1, 11) / 1.00000000000000_wp / - data refcovcn(1, 11) / 0.00000000000000_wp / - data refcn (1, 11) / 0.00000000000000_wp / - data refsys (1, 11) / 1 / - data alphaiw(:,1, 11) / & - & 170.9285310_wp, 119.1946230_wp, 62.8166710_wp, 22.2250350_wp, & - & 11.0609650_wp, 6.7225680_wp, 4.6167630_wp, 3.4360280_wp, & - & 2.7038020_wp, 2.2145400_wp, 1.8682650_wp, 1.6117710_wp, & - & 1.2586520_wp, 1.0272610_wp, 0.8636930_wp, 0.7418060_wp, & - & 0.6474800_wp, 0.4849210_wp, 0.3823130_wp, 0.2620130_wp, & - & 0.1947130_wp, 0.1108050_wp, 0.0717200_wp / -! REF NaH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 11) / 0.44612149004129_wp / - data refh (2, 11) / -0.44612149004129_wp / - data gffq (2, 11) / 0.37895090683878_wp / - data gffh (2, 11) / -0.37895090683878_wp / - data dftq (2, 11) / 0.36819000000000_wp / - data dfth (2, 11) / -0.36819400000000_wp / - data pbcq (2, 11) / 0.44612149004129_wp / - data pbch (2, 11) / -0.44612149004129_wp / - data clsq (2, 11) / 0.37895090683878_wp / - data clsh (2, 11) / -0.37895090683878_wp / - data hcount (2, 11) / 1.00000000000000_wp / - data ascale (2, 11) / 1.00000000000000_wp / - data refcovcn(2, 11) / 0.78077255822701_wp / - data refcn (2, 11) / 0.96835675605614_wp / - data refsys (2, 11) / 1 / - data alphaiw(:,2, 11) / & - & 40.8166710_wp, 37.3885700_wp, 30.2959980_wp, 18.3845350_wp, & - & 11.8437670_wp, 8.2528940_wp, 6.1199710_wp, 4.7572100_wp, & - & 3.8333160_wp, 3.1762600_wp, 2.6903860_wp, 2.3193520_wp, & - & 1.7948680_wp, 1.4454310_wp, 1.1979870_wp, 1.0146980_wp, & - & 0.8742120_wp, 0.6365370_wp, 0.4905090_wp, 0.3247020_wp, & - & 0.2353690_wp, 0.1290210_wp, 0.0819540_wp / -! REF Cl4Na4 - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 11) / 0.69570459023927_wp / - data refh (3, 11) / -0.69570459023927_wp / - data gffq (3, 11) / 0.48200000000000_wp / - data gffh (3, 11) / -0.48200000000000_wp / - data dftq (3, 11) / 0.69570459023927_wp / - data dfth (3, 11) / -0.69570459023927_wp / - data pbcq (3, 11) / 0.69570459023927_wp / - data pbch (3, 11) / -0.69570459023927_wp / - data clsq (3, 11) / 0.54307355286424_wp / - data clsh (3, 11) / -0.54307355286424_wp / - data hcount (3, 11) / 4.00000000000000_wp / - data ascale (3, 11) / 0.25000000000000_wp / - data refcovcn(3, 11) / 6.00100000000000_wp / - data refcn (3, 11) / 8.18700000000000_wp / - data refsys (3, 11) / 17 / - data alphaiw(:,3, 11) / & - & 92.6411774_wp, 91.4243783_wp, 88.0445743_wp, 77.4364073_wp, & - & 65.6163384_wp, 54.9685877_wp, 46.0979628_wp, 38.9126798_wp, & - & 33.1338025_wp, 28.4756146_wp, 24.6963717_wp, 21.6046368_wp, & - & 16.9269705_wp, 13.6278912_wp, 11.2244983_wp, 9.4230737_wp, & - & 8.0391231_wp, 5.7141662_wp, 4.3121698_wp, 2.9652901_wp, & - & 1.9616546_wp, 1.0496861_wp, 0.6661557_wp / - data refn(11) / 3 / -! REF Mg - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 12) / 0.0_wp / - data refh (1, 12) / 0.00000000000000_wp / - data gffq (1, 12) / 0.00000000000000_wp / - data gffh (1, 12) / 0.00000000000000_wp / - data dftq (1, 12) / 0.0_wp / - data dfth (1, 12) / 0.00000000000000_wp / - data pbcq (1, 12) / 0.0_wp / - data pbch (1, 12) / 0.00000000000000_wp / - data clsq (1, 12) / 0.00000000000000_wp / - data clsh (1, 12) / 0.00000000000000_wp / - data hcount (1, 12) / 0.00000000000000_wp / - data ascale (1, 12) / 1.00000000000000_wp / - data refcovcn(1, 12) / 0.00000000000000_wp / - data refcn (1, 12) / 0.00000000000000_wp / - data refsys (1, 12) / 1 / - data alphaiw(:,1, 12) / & - & 75.6666810_wp, 68.6955210_wp, 53.9153050_wp, 29.2692840_wp, & - & 16.8382330_wp, 10.6997010_wp, 7.3793160_wp, 5.4168470_wp, & - & 4.1702110_wp, 3.3314920_wp, 2.7405460_wp, 2.3081520_wp, & - & 1.7285400_wp, 1.3653680_wp, 1.1201210_wp, 0.9447260_wp, & - & 0.8135180_wp, 0.5959160_wp, 0.4626290_wp, 0.3079420_wp, & - & 0.2219990_wp, 0.1188580_wp, 0.0745220_wp / -! REF MgH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 12) / 0.31858696714581_wp / - data refh (2, 12) / -0.31858696714581_wp / - data gffq (2, 12) / 0.32933884303798_wp / - data gffh (2, 12) / -0.32933884303798_wp / - data dftq (2, 12) / 0.23345000000000_wp / - data dfth (2, 12) / -0.23345000000000_wp / - data pbcq (2, 12) / 0.31858696714581_wp / - data pbch (2, 12) / -0.31858696714581_wp / - data clsq (2, 12) / 0.32933884303798_wp / - data clsh (2, 12) / -0.32933884303798_wp / - data hcount (2, 12) / 1.00000000000000_wp / - data ascale (2, 12) / 1.00000000000000_wp / - data refcovcn(2, 12) / 0.82437946770105_wp / - data refcn (2, 12) / 0.96281367993504_wp / - data refsys (2, 12) / 1 / - data alphaiw(:,2, 12) / & - & 65.0041490_wp, 57.3670330_wp, 44.6926220_wp, 26.8427890_wp, & - & 17.2249920_wp, 11.8363720_wp, 8.6109420_wp, 6.5554130_wp, & - & 5.1738650_wp, 4.2034870_wp, 3.4965440_wp, 2.9655110_wp, & - & 2.2334680_wp, 1.7623610_wp, 1.4391360_wp, 1.2060360_wp, & - & 1.0311360_wp, 0.7419490_wp, 0.5670970_wp, 0.3688080_wp, & - & 0.2617440_wp, 0.1369550_wp, 0.0847940_wp / -! REF MgH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 12) / 0.41366273285585_wp / - data refh (3, 12) / -0.20683136642793_wp / - data gffq (3, 12) / 0.51074920852765_wp / - data gffh (3, 12) / -0.25537460426383_wp / - data dftq (3, 12) / 0.48884700000000_wp / - data dfth (3, 12) / -0.24442000000000_wp / - data pbcq (3, 12) / 0.41366273285585_wp / - data pbch (3, 12) / -0.20683136642793_wp / - data clsq (3, 12) / 0.51074920852765_wp / - data clsh (3, 12) / -0.25537460426383_wp / - data hcount (3, 12) / 2.00000000000000_wp / - data ascale (3, 12) / 1.00000000000000_wp / - data refcovcn(3, 12) / 1.66972660811953_wp / - data refcn (3, 12) / 1.94960242607378_wp / - data refsys (3, 12) / 1 / - data alphaiw(:,3, 12) / & - & 34.5442750_wp, 33.5344340_wp, 30.8656630_wp, 23.6561780_wp, & - & 17.3397030_wp, 12.8432530_wp, 9.7723270_wp, 7.6521380_wp, & - & 6.1504810_wp, 5.0567630_wp, 4.2388110_wp, 3.6123090_wp, & - & 2.7314370_wp, 2.1542960_wp, 1.7542370_wp, 1.4641950_wp, & - & 1.2461470_wp, 0.8862330_wp, 0.6703080_wp, 0.4289380_wp, & - & 0.3010120_wp, 0.1548430_wp, 0.0949500_wp / -! REF Mg4O4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 12) / 0.50571212038828_wp / - data refh (4, 12) / 0.00000000000000_wp / - data gffq (4, 12) / 0.72100000000000_wp / - data gffh (4, 12) / -0.72100000000000_wp / - data dftq (4, 12) / 0.50571212038828_wp / - data dfth (4, 12) / 0.00000000000000_wp / - data pbcq (4, 12) / 0.34300000000000_wp / - data pbch (4, 12) / -0.34300000000000_wp / - data clsq (4, 12) / 0.34300000000000_wp / - data clsh (4, 12) / -0.34300000000000_wp / - data hcount (4, 12) / 4.00000000000000_wp / - data ascale (4, 12) / 0.25000000000000_wp / - data refcovcn(4, 12) / 13.95600000000000_wp / - data refcn (4, 12) / 16.20300000000000_wp / - data refsys (4, 12) / 9 / - data alphaiw(:,4, 12) / & - & 74.6298821_wp, 72.6677188_wp, 67.9314704_wp, 56.5001225_wp, & - & 46.4504007_wp, 38.4956042_wp, 32.3037179_wp, 27.4626661_wp, & - & 23.6358080_wp, 20.5710128_wp, 18.0838250_wp, 16.0395958_wp, & - & 12.9096858_wp, 10.6544671_wp, 8.9710814_wp, 7.6771288_wp, & - & 6.6579370_wp, 4.8778230_wp, 3.8586312_wp, 2.8394394_wp, & - & 1.7107782_wp, 0.8784693_wp, 0.5365232_wp / - data refn(12) / 4 / -! REF Al - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 13) / -0.00000000000001_wp / - data refh (1, 13) / 0.00000000000000_wp / - data gffq (1, 13) / 0.00000000000000_wp / - data gffh (1, 13) / 0.00000000000000_wp / - data dftq (1, 13) / -0.00000000000001_wp / - data dfth (1, 13) / 0.00000000000000_wp / - data pbcq (1, 13) / -0.00000000000001_wp / - data pbch (1, 13) / 0.00000000000000_wp / - data clsq (1, 13) / 0.00000000000000_wp / - data clsh (1, 13) / 0.00000000000000_wp / - data hcount (1, 13) / 0.00000000000000_wp / - data ascale (1, 13) / 1.00000000000000_wp / - data refcovcn(1, 13) / 0.00000000000000_wp / - data refcn (1, 13) / 0.00000000000000_wp / - data refsys (1, 13) / 1 / - data alphaiw(:,1, 13) / & - & 60.8923430_wp, 56.3100140_wp, 46.7886820_wp, 29.5825800_wp, & - & 18.9999900_wp, 12.8554770_wp, 9.1653720_wp, 6.8351170_wp, & - & 5.2901970_wp, 4.2211880_wp, 3.4539770_wp, 2.8860210_wp, & - & 2.1186190_wp, 1.6376640_wp, 1.3157820_wp, 1.0890010_wp, & - & 0.9224950_wp, 0.6556710_wp, 0.5002950_wp, 0.3292210_wp, & - & 0.2377920_wp, 0.1286420_wp, 0.0807650_wp / -! REF AlH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 13) / 0.24477359917277_wp / - data refh (2, 13) / -0.24477359917277_wp / - data gffq (2, 13) / 0.03709152257935_wp / - data gffh (2, 13) / -0.03709152257935_wp / - data dftq (2, 13) / 0.09741300000000_wp / - data dfth (2, 13) / -0.09741400000000_wp / - data pbcq (2, 13) / 0.24477359917277_wp / - data pbch (2, 13) / -0.24477359917277_wp / - data clsq (2, 13) / 0.03709152257935_wp / - data clsh (2, 13) / -0.03709152257935_wp / - data hcount (2, 13) / 1.00000000000000_wp / - data ascale (2, 13) / 1.00000000000000_wp / - data refcovcn(2, 13) / 0.86567622356503_wp / - data refcn (2, 13) / 0.96483397822083_wp / - data refsys (2, 13) / 1 / - data alphaiw(:,2, 13) / & - & 56.2109890_wp, 52.4017100_wp, 44.3132520_wp, 29.4084250_wp, & - & 19.9025080_wp, 14.0717810_wp, 10.3773750_wp, 7.9372390_wp, & - & 6.2599590_wp, 5.0653090_wp, 4.1877030_wp, 3.5255730_wp, & - & 2.6117110_wp, 2.0262590_wp, 1.6284670_wp, 1.3453070_wp, & - & 1.1360060_wp, 0.7989100_wp, 0.6026620_wp, 0.3886840_wp, & - & 0.2764850_wp, 0.1461420_wp, 0.0906750_wp / -! REF AlH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 13) / 0.36087089581165_wp / - data refh (3, 13) / -0.18043544790582_wp / - data gffq (3, 13) / 0.05079767549293_wp / - data gffh (3, 13) / -0.02539883774646_wp / - data dftq (3, 13) / 0.29823500000000_wp / - data dfth (3, 13) / -0.14912100000000_wp / - data pbcq (3, 13) / 0.36087089581165_wp / - data pbch (3, 13) / -0.18043544790582_wp / - data clsq (3, 13) / 0.05079767549293_wp / - data clsh (3, 13) / -0.02539883774646_wp / - data hcount (3, 13) / 2.00000000000000_wp / - data ascale (3, 13) / 1.00000000000000_wp / - data refcovcn(3, 13) / 1.73262223552501_wp / - data refcn (3, 13) / 1.93105228668158_wp / - data refsys (3, 13) / 1 / - data alphaiw(:,3, 13) / & - & 43.0078740_wp, 40.3049500_wp, 35.7272810_wp, 26.8099970_wp, & - & 19.8081180_wp, 14.8306090_wp, 11.3606550_wp, 8.9171350_wp, & - & 7.1607780_wp, 5.8687510_wp, 4.8965000_wp, 4.1493490_wp, & - & 3.0979680_wp, 2.4116390_wp, 1.9395410_wp, 1.6007580_wp, & - & 1.3490360_wp, 0.9419730_wp, 0.7048990_wp, 0.4480100_wp, & - & 0.3150480_wp, 0.1635630_wp, 0.1005420_wp / -! REF AlH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 13) / 0.43660315534647_wp / - data refh (4, 13) / -0.14553438511549_wp / - data gffq (4, 13) / 0.05291396113772_wp / - data gffh (4, 13) / -0.01763798704591_wp / - data dftq (4, 13) / 0.45393300000000_wp / - data dfth (4, 13) / -0.15131333333333_wp / - data pbcq (4, 13) / 0.43660315534647_wp / - data pbch (4, 13) / -0.14553438511549_wp / - data clsq (4, 13) / 0.05291396113772_wp / - data clsh (4, 13) / -0.01763798704591_wp / - data hcount (4, 13) / 3.00000000000000_wp / - data ascale (4, 13) / 1.00000000000000_wp / - data refcovcn(4, 13) / 2.61541321571983_wp / - data refcn (4, 13) / 2.91455515763177_wp / - data refsys (4, 13) / 1 / - data alphaiw(:,4, 13) / & - & 32.2831180_wp, 31.7115930_wp, 30.1255060_wp, 25.2170820_wp, & - & 20.0120360_wp, 15.6749350_wp, 12.3626340_wp, 9.8945680_wp, & - & 8.0530620_wp, 6.6626970_wp, 5.5965060_wp, 4.7654850_wp, & - & 3.5787890_wp, 2.7932030_wp, 2.2479080_wp, 1.8542580_wp, & - & 1.5606340_wp, 1.0843300_wp, 0.8067590_wp, 0.5072070_wp, & - & 0.3535600_wp, 0.1809750_wp, 0.1104040_wp / - data refn(13) / 4 / -! REF Si - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 14) / -0.00000000000000_wp / - data refh (1, 14) / 0.00000000000000_wp / - data gffq (1, 14) / 0.00000000000000_wp / - data gffh (1, 14) / 0.00000000000000_wp / - data dftq (1, 14) / -0.00000000000000_wp / - data dfth (1, 14) / 0.00000000000000_wp / - data pbcq (1, 14) / -0.00000000000000_wp / - data pbch (1, 14) / 0.00000000000000_wp / - data clsq (1, 14) / 0.00000000000000_wp / - data clsh (1, 14) / 0.00000000000000_wp / - data hcount (1, 14) / 0.00000000000000_wp / - data ascale (1, 14) / 1.00000000000000_wp / - data refcovcn(1, 14) / 0.00000000000000_wp / - data refcn (1, 14) / 0.00000000000000_wp / - data refsys (1, 14) / 1 / - data alphaiw(:,1, 14) / & - & 38.9490650_wp, 37.5127500_wp, 33.9244170_wp, 25.1761170_wp, & - & 18.0845250_wp, 13.1765080_wp, 9.8616700_wp, 7.5917060_wp, & - & 5.9982420_wp, 4.8493400_wp, 3.9995310_wp, 3.3561160_wp, & - & 2.4668840_wp, 1.8982190_wp, 1.5134620_wp, 1.2411020_wp, & - & 1.0410670_wp, 0.7226000_wp, 0.5405560_wp, 0.3465530_wp, & - & 0.2471760_wp, 0.1332610_wp, 0.0845050_wp / -! REF SiH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 14) / 0.16996090538399_wp / - data refh (2, 14) / -0.16996090538399_wp / - data gffq (2, 14) / 0.01649127941162_wp / - data gffh (2, 14) / -0.01649127941162_wp / - data dftq (2, 14) / 0.10844400000000_wp / - data dfth (2, 14) / -0.10844300000000_wp / - data pbcq (2, 14) / 0.16996090538399_wp / - data pbch (2, 14) / -0.16996090538399_wp / - data clsq (2, 14) / 0.01649127941162_wp / - data clsh (2, 14) / -0.01649127941162_wp / - data hcount (2, 14) / 1.00000000000000_wp / - data ascale (2, 14) / 1.00000000000000_wp / - data refcovcn(2, 14) / 0.89153537011814_wp / - data refcn (2, 14) / 0.95070518838146_wp / - data refsys (2, 14) / 1 / - data alphaiw(:,2, 14) / & - & 38.0097750_wp, 36.6441270_wp, 33.3701090_wp, 25.5897470_wp, & - & 19.0941400_wp, 14.3691430_wp, 11.0297080_wp, 8.6569570_wp, & - & 6.9417830_wp, 5.6758970_wp, 4.7217950_wp, 3.9882980_wp, & - & 2.9570580_wp, 2.2858030_wp, 1.8259530_wp, 1.4975500_wp, & - & 1.2548440_wp, 0.8660940_wp, 0.6430810_wp, 0.4060490_wp, & - & 0.2858610_wp, 0.1507420_wp, 0.0943940_wp / -! REF SiH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 14) / 0.24464651050076_wp / - data refh (3, 14) / -0.12232325525038_wp / - data gffq (3, 14) / -0.00640083798505_wp / - data gffh (3, 14) / 0.00320041899253_wp / - data dftq (3, 14) / 0.09099000000000_wp / - data dfth (3, 14) / -0.04549600000000_wp / - data pbcq (3, 14) / 0.24464651050076_wp / - data pbch (3, 14) / -0.12232325525038_wp / - data clsq (3, 14) / -0.00640083798505_wp / - data clsh (3, 14) / 0.00320041899253_wp / - data hcount (3, 14) / 2.00000000000000_wp / - data ascale (3, 14) / 1.00000000000000_wp / - data refcovcn(3, 14) / 1.82343155163634_wp / - data refcn (3, 14) / 1.94352476341216_wp / - data refsys (3, 14) / 1 / - data alphaiw(:,3, 14) / & - & 37.2763200_wp, 36.2054630_wp, 33.4711240_wp, 26.4376500_wp, & - & 20.2438260_wp, 15.5716430_wp, 12.1648030_wp, 9.6798740_wp, & - & 7.8448670_wp, 6.4670510_wp, 5.4140820_wp, 4.5954000_wp, & - & 3.4297600_wp, 2.6610590_wp, 2.1295730_wp, 1.7474840_wp, & - & 1.4637430_wp, 1.0070410_wp, 0.7441640_wp, 0.4650030_wp, & - & 0.3243180_wp, 0.1681920_wp, 0.1042810_wp / -! REF Si2H4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 14) / 0.20893161783021_wp / - data refh (4, 14) / -0.10446580891510_wp / - data gffq (4, 14) / -0.03084420203156_wp / - data gffh (4, 14) / 0.01542210101578_wp / - data dftq (4, 14) / 0.08951100000000_wp / - data dfth (4, 14) / -0.04475900000000_wp / - data pbcq (4, 14) / 0.20893161783021_wp / - data pbch (4, 14) / -0.10446580891510_wp / - data clsq (4, 14) / -0.03084420203156_wp / - data clsh (4, 14) / 0.01542210101578_wp / - data hcount (4, 14) / 4.00000000000000_wp / - data ascale (4, 14) / 0.50000000000000_wp / - data refcovcn(4, 14) / 2.80029114356397_wp / - data refcn (4, 14) / 2.94071103313097_wp / - data refsys (4, 14) / 1 / - data alphaiw(:,4, 14) / & - & 75.2662880_wp, 72.3612970_wp, 65.6345910_wp, 50.8100850_wp, & - & 38.9033790_wp, 30.0787730_wp, 23.6268450_wp, 18.8896320_wp, & - & 15.3681050_wp, 12.7085630_wp, 10.6661350_wp, 9.0717390_wp, & - & 6.7912830_wp, 5.2803260_wp, 4.2321590_wp, 3.4767820_wp, & - & 2.9147970_wp, 2.0082810_wp, 1.4853250_wp, 0.9289700_wp, & - & 0.6481770_wp, 0.3362410_wp, 0.2084750_wp / -! REF Si2H6 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (5, 14) / 0.36245469258615_wp / - data refh (5, 14) / -0.12081823086205_wp / - data gffq (5, 14) / -0.06585975737745_wp / - data gffh (5, 14) / 0.02195325245915_wp / - data dftq (5, 14) / 0.18170400000000_wp / - data dfth (5, 14) / -0.06057216666667_wp / - data pbcq (5, 14) / 0.36245469258615_wp / - data pbch (5, 14) / -0.12081823086205_wp / - data clsq (5, 14) / -0.06585975737745_wp / - data clsh (5, 14) / 0.02195325245915_wp / - data hcount (5, 14) / 6.00000000000000_wp / - data ascale (5, 14) / 0.50000000000000_wp / - data refcovcn(5, 14) / 3.66675219599495_wp / - data refcn (5, 14) / 3.86773979105472_wp / - data refsys (5, 14) / 1 / - data alphaiw(:,5, 14) / & - & 61.7861480_wp, 60.8116450_wp, 58.0975290_wp, 49.5798710_wp, & - & 40.2758690_wp, 32.2331470_wp, 25.8672360_wp, 20.9751250_wp, & - & 17.2319240_wp, 14.3488200_wp, 12.1032080_wp, 10.3316220_wp, & - & 7.7698820_wp, 6.0547620_wp, 4.8568220_wp, 3.9895410_wp, & - & 3.3422950_wp, 2.2952740_wp, 1.6903860_wp, 1.0479590_wp, & - & 0.7255320_wp, 0.3711770_wp, 0.2282300_wp / - data refn(14) / 5 / -! REF P - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 15) / -0.00000000000002_wp / - data refh (1, 15) / 0.00000000000000_wp / - data gffq (1, 15) / 0.00000000000000_wp / - data gffh (1, 15) / 0.00000000000000_wp / - data dftq (1, 15) / -0.00000000000002_wp / - data dfth (1, 15) / 0.00000000000000_wp / - data pbcq (1, 15) / -0.00000000000002_wp / - data pbch (1, 15) / 0.00000000000000_wp / - data clsq (1, 15) / 0.00000000000000_wp / - data clsh (1, 15) / 0.00000000000000_wp / - data hcount (1, 15) / 0.00000000000000_wp / - data ascale (1, 15) / 1.00000000000000_wp / - data refcovcn(1, 15) / 0.00000000000000_wp / - data refcn (1, 15) / 0.00000000000000_wp / - data refsys (1, 15) / 1 / - data alphaiw(:,1, 15) / & - & 25.9470070_wp, 25.4290340_wp, 24.0216260_wp, 19.8723550_wp, & - & 15.6749860_wp, 12.2514680_wp, 9.6516650_wp, 7.7129690_wp, & - & 6.2628530_wp, 5.1656700_wp, 4.3233980_wp, 3.6669330_wp, & - & 2.7311570_wp, 2.1144260_wp, 1.6888290_wp, 1.3835900_wp, & - & 1.1574800_wp, 0.7949870_wp, 0.5875340_wp, 0.3687610_wp, & - & 0.2592740_wp, 0.1378720_wp, 0.0875080_wp / -! REF PH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 15) / -0.08781933942405_wp / - data refh (2, 15) / 0.08781933942403_wp / - data gffq (2, 15) / -0.17987135979307_wp / - data gffh (2, 15) / 0.17987135979307_wp / - data dftq (2, 15) / 0.02053400000000_wp / - data dfth (2, 15) / -0.02053400000000_wp / - data pbcq (2, 15) / -0.08781933942405_wp / - data pbch (2, 15) / 0.08781933942403_wp / - data clsq (2, 15) / -0.17987135979307_wp / - data clsh (2, 15) / 0.17987135979307_wp / - data hcount (2, 15) / 1.00000000000000_wp / - data ascale (2, 15) / 1.00000000000000_wp / - data refcovcn(2, 15) / 0.97498969761258_wp / - data refcn (2, 15) / 0.99467058048882_wp / - data refsys (2, 15) / 1 / - data alphaiw(:,2, 15) / & - & 27.8753970_wp, 27.3122270_wp, 25.8232190_wp, 21.5634300_wp, & - & 17.2591270_wp, 13.6872210_wp, 10.9190600_wp, 8.8162050_wp, & - & 7.2183460_wp, 5.9933920_wp, 5.0426620_wp, 4.2948080_wp, & - & 3.2172770_wp, 2.4989620_wp, 1.9991280_wp, 1.6384630_wp, & - & 1.3701110_wp, 0.9379270_wp, 0.6897680_wp, 0.4281650_wp, & - & 0.2979330_wp, 0.1553700_wp, 0.0974170_wp / -! REF P2H2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 15) / -0.03728416546523_wp / - data refh (3, 15) / 0.03728416546523_wp / - data gffq (3, 15) / -0.12671124139840_wp / - data gffh (3, 15) / 0.12671124139840_wp / - data dftq (3, 15) / 0.00896800000000_wp / - data dfth (3, 15) / -0.00896100000000_wp / - data pbcq (3, 15) / -0.03728416546523_wp / - data pbch (3, 15) / 0.03728416546523_wp / - data clsq (3, 15) / -0.12671124139840_wp / - data clsh (3, 15) / 0.12671124139840_wp / - data hcount (3, 15) / 2.00000000000000_wp / - data ascale (3, 15) / 0.50000000000000_wp / - data refcovcn(3, 15) / 1.95559430261502_wp / - data refcn (3, 15) / 2.01017301871106_wp / - data refsys (3, 15) / 1 / - data alphaiw(:,3, 15) / & - & 55.7853670_wp, 54.5314410_wp, 51.2683850_wp, 42.3425800_wp, & - & 33.7346300_wp, 26.7484370_wp, 21.3755400_wp, 17.2987970_wp, & - & 14.1966540_wp, 11.8128320_wp, 9.9578290_wp, 8.4949500_wp, & - & 6.3802250_wp, 4.9651180_wp, 3.9775280_wp, 3.2633040_wp, & - & 2.7309600_wp, 1.8718860_wp, 1.3776140_wp, 0.8557670_wp, & - & 0.5956760_wp, 0.3107310_wp, 0.1948320_wp / -! REF PH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 15) / -0.11027568692625_wp / - data refh (4, 15) / 0.03675856230875_wp / - data gffq (4, 15) / -0.17467927422329_wp / - data gffh (4, 15) / 0.05822642474110_wp / - data dftq (4, 15) / 0.01948500000000_wp / - data dfth (4, 15) / -0.00648966666667_wp / - data pbcq (4, 15) / -0.11027568692625_wp / - data pbch (4, 15) / 0.03675856230875_wp / - data clsq (4, 15) / -0.17467927422329_wp / - data clsh (4, 15) / 0.05822642474110_wp / - data hcount (4, 15) / 3.00000000000000_wp / - data ascale (4, 15) / 1.00000000000000_wp / - data refcovcn(4, 15) / 2.92666412421238_wp / - data refcn (4, 15) / 2.98587564194422_wp / - data refsys (4, 15) / 1 / - data alphaiw(:,4, 15) / & - & 30.4586930_wp, 29.9832590_wp, 28.6718190_wp, 24.6351360_wp, & - & 20.2683100_wp, 16.4561420_wp, 13.3810200_wp, 10.9693570_wp, & - & 9.0896850_wp, 7.6189190_wp, 6.4582620_wp, 5.5327160_wp, & - & 4.1782340_wp, 3.2605350_wp, 2.6145330_wp, 2.1444890_wp, & - & 1.7926280_wp, 1.2223890_wp, 0.8934200_wp, 0.5466340_wp, & - & 0.3750780_wp, 0.1903100_wp, 0.1172040_wp / - data refn(15) / 4 / -! REF S - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 16) / 0.00000000000000_wp / - data refh (1, 16) / 0.00000000000000_wp / - data gffq (1, 16) / 0.00000000000000_wp / - data gffh (1, 16) / 0.00000000000000_wp / - data dftq (1, 16) / 0.00000000000000_wp / - data dfth (1, 16) / 0.00000000000000_wp / - data pbcq (1, 16) / 0.00000000000000_wp / - data pbch (1, 16) / 0.00000000000000_wp / - data clsq (1, 16) / 0.00000000000000_wp / - data clsh (1, 16) / 0.00000000000000_wp / - data hcount (1, 16) / 0.00000000000000_wp / - data ascale (1, 16) / 1.00000000000000_wp / - data refcovcn(1, 16) / 0.00000000000000_wp / - data refcn (1, 16) / 0.00000000000000_wp / - data refsys (1, 16) / 1 / - data alphaiw(:,1, 16) / & - & 19.6135110_wp, 19.3396950_wp, 18.5777950_wp, 16.1740460_wp, & - & 13.4828010_wp, 11.0662650_wp, 9.0764420_wp, 7.4918500_wp, & - & 6.2419920_wp, 5.2546810_wp, 4.4695850_wp, 3.8397190_wp, & - & 2.9119750_wp, 2.2796060_wp, 1.8328050_wp, 1.5069310_wp, & - & 1.2625940_wp, 0.8658660_wp, 0.6364800_wp, 0.3940160_wp, & - & 0.2736140_wp, 0.1429400_wp, 0.0902880_wp / -! REF SH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 16) / -0.17222533230765_wp / - data refh (2, 16) / 0.17222533230765_wp / - data gffq (2, 16) / -0.16267234588041_wp / - data gffh (2, 16) / 0.16267234588041_wp / - data dftq (2, 16) / -0.06020800000000_wp / - data dfth (2, 16) / 0.06020800000000_wp / - data pbcq (2, 16) / -0.17222533230765_wp / - data pbch (2, 16) / 0.17222533230765_wp / - data clsq (2, 16) / -0.16267234588041_wp / - data clsh (2, 16) / 0.16267234588041_wp / - data hcount (2, 16) / 1.00000000000000_wp / - data ascale (2, 16) / 1.00000000000000_wp / - data refcovcn(2, 16) / 0.92198495968462_wp / - data refcn (2, 16) / 0.99484136522295_wp / - data refsys (2, 16) / 1 / - data alphaiw(:,2, 16) / & - & 22.2041430_wp, 21.8891090_wp, 21.0218000_wp, 18.3279640_wp, & - & 15.3337320_wp, 12.6407210_wp, 10.4119420_wp, 8.6265960_wp, & - & 7.2105080_wp, 6.0862970_wp, 5.1884110_wp, 4.4652670_wp, & - & 3.3950220_wp, 2.6615450_wp, 2.1411100_wp, 1.7603030_wp, & - & 1.4740840_wp, 1.0081850_wp, 0.7383390_wp, 0.4532570_wp, & - & 0.3121980_wp, 0.1604390_wp, 0.1002160_wp / -! REF SH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 16) / -0.34208440200689_wp / - data refh (3, 16) / 0.17104220100345_wp / - data gffq (3, 16) / -0.23775171448878_wp / - data gffh (3, 16) / 0.11887585724439_wp / - data dftq (3, 16) / -0.12414700000000_wp / - data dfth (3, 16) / 0.06208000000000_wp / - data pbcq (3, 16) / -0.34208440200689_wp / - data pbch (3, 16) / 0.17104220100345_wp / - data clsq (3, 16) / -0.23775171448878_wp / - data clsh (3, 16) / 0.11887585724439_wp / - data hcount (3, 16) / 2.00000000000000_wp / - data ascale (3, 16) / 1.00000000000000_wp / - data refcovcn(3, 16) / 1.84453813661707_wp / - data refcn (3, 16) / 1.99034385492992_wp / - data refsys (3, 16) / 1 / - data alphaiw(:,3, 16) / & - & 24.5118610_wp, 24.1774360_wp, 23.2503900_wp, 20.3440110_wp, & - & 17.0929990_wp, 14.1530500_wp, 11.7050130_wp, 9.7320240_wp, & - & 8.1583820_wp, 6.9030290_wp, 5.8962250_wp, 5.0824590_wp, & - & 3.8729230_wp, 3.0400830_wp, 2.4470470_wp, 2.0119580_wp, & - & 1.6842890_wp, 1.1498080_wp, 0.8397730_wp, 0.5122980_wp, & - & 0.3506710_wp, 0.1779010_wp, 0.1101270_wp / - data refn(16) / 3 / -! REF Cl - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 17) / 0.00000000000000_wp / - data refh (1, 17) / 0.00000000000000_wp / - data gffq (1, 17) / 0.00000000000000_wp / - data gffh (1, 17) / 0.00000000000000_wp / - data dftq (1, 17) / 0.00000000000000_wp / - data dfth (1, 17) / 0.00000000000000_wp / - data pbcq (1, 17) / 0.00000000000000_wp / - data pbch (1, 17) / 0.00000000000000_wp / - data clsq (1, 17) / 0.00000000000000_wp / - data clsh (1, 17) / 0.00000000000000_wp / - data hcount (1, 17) / 0.00000000000000_wp / - data ascale (1, 17) / 1.00000000000000_wp / - data refcovcn(1, 17) / 0.00000000000000_wp / - data refcn (1, 17) / 0.00000000000000_wp / - data refsys (1, 17) / 1 / - data alphaiw(:,1, 17) / & - & 14.6510610_wp, 14.5166850_wp, 14.1329320_wp, 12.8305660_wp, & - & 11.2118050_wp, 9.6110460_wp, 8.1817260_wp, 6.9658720_wp, & - & 5.9541940_wp, 5.1193500_wp, 4.4310730_wp, 3.8619390_wp, & - & 2.9935150_wp, 2.3788950_wp, 1.9324470_wp, 1.6000440_wp, & - & 1.3469040_wp, 0.9286160_wp, 0.6827690_wp, 0.4202900_wp, & - & 0.2895830_wp, 0.1489740_wp, 0.0934510_wp / -! REF ClH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 17) / -0.33096614692963_wp / - data refh (2, 17) / 0.33096614692963_wp / - data gffq (2, 17) / -0.15045057451823_wp / - data gffh (2, 17) / 0.15045057451823_wp / - data dftq (2, 17) / -0.13139700000000_wp / - data dfth (2, 17) / 0.13139800000000_wp / - data pbcq (2, 17) / -0.33096614692963_wp / - data pbch (2, 17) / 0.33096614692963_wp / - data clsq (2, 17) / -0.15045057451823_wp / - data clsh (2, 17) / 0.15045057451823_wp / - data hcount (2, 17) / 1.00000000000000_wp / - data ascale (2, 17) / 1.00000000000000_wp / - data refcovcn(2, 17) / 0.84439969796621_wp / - data refcn (2, 17) / 0.99718907461633_wp / - data refsys (2, 17) / 1 / - data alphaiw(:,2, 17) / & - & 17.2630540_wp, 17.0983080_wp, 16.6294740_wp, 15.0531340_wp, & - & 13.1168290_wp, 11.2193720_wp, 9.5356020_wp, 8.1091300_wp, & - & 6.9254200_wp, 5.9504380_wp, 5.1476860_wp, 4.4845120_wp, & - & 3.4734290_wp, 2.7582120_wp, 2.2387270_wp, 1.8518950_wp, & - & 1.5572580_wp, 1.0703600_wp, 0.7842990_wp, 0.4793850_wp, & - & 0.3280880_wp, 0.1664540_wp, 0.1033810_wp / - data refn(17) / 2 / -! REF Ar - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 18) / -0.00000000000000_wp / - data refh (1, 18) / 0.00000000000000_wp / - data gffq (1, 18) / 0.00000000000000_wp / - data gffh (1, 18) / 0.00000000000000_wp / - data dftq (1, 18) / -0.00000000000000_wp / - data dfth (1, 18) / 0.00000000000000_wp / - data pbcq (1, 18) / -0.00000000000000_wp / - data pbch (1, 18) / 0.00000000000000_wp / - data clsq (1, 18) / 0.00000000000000_wp / - data clsh (1, 18) / 0.00000000000000_wp / - data hcount (1, 18) / 0.00000000000000_wp / - data ascale (1, 18) / 1.00000000000000_wp / - data refcovcn(1, 18) / 0.00000000000000_wp / - data refcn (1, 18) / 0.00000000000000_wp / - data refsys (1, 18) / 1 / - data alphaiw(:,1, 18) / & - & 11.1080370_wp, 11.0394140_wp, 10.8402330_wp, 10.1295640_wp, & - & 9.1733700_wp, 8.1487470_wp, 7.1654820_wp, 6.2757630_wp, & - & 5.4960060_wp, 4.8240080_wp, 4.2494460_wp, 3.7594860_wp, & - & 2.9839560_wp, 2.4128240_wp, 1.9852170_wp, 1.6593100_wp, & - & 1.4065440_wp, 0.9797740_wp, 0.7235180_wp, 0.4456840_wp, & - & 0.3060220_wp, 0.1557480_wp, 0.0970350_wp / - data refn(18) / 1 / -! REF K - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 19) / -0.00000000000000_wp / - data refh (1, 19) / 0.00000000000000_wp / - data gffq (1, 19) / 0.00000000000000_wp / - data gffh (1, 19) / 0.00000000000000_wp / - data dftq (1, 19) / -0.00000000000000_wp / - data dfth (1, 19) / 0.00000000000000_wp / - data pbcq (1, 19) / -0.00000000000000_wp / - data pbch (1, 19) / 0.00000000000000_wp / - data clsq (1, 19) / 0.00000000000000_wp / - data clsh (1, 19) / 0.00000000000000_wp / - data hcount (1, 19) / 0.00000000000000_wp / - data ascale (1, 19) / 1.00000000000000_wp / - data refcovcn(1, 19) / 0.00000000000000_wp / - data refcn (1, 19) / 0.00000000000000_wp / - data refsys (1, 19) / 1 / - data alphaiw(:,1, 19) / & - & 366.6173270_wp, 195.2407260_wp, 83.8654450_wp, 28.8051330_wp, & - & 15.9216120_wp, 10.9496410_wp, 8.4035800_wp, 6.8431600_wp, & - & 5.7666680_wp, 4.9640380_wp, 4.3344440_wp, 3.8237620_wp, & - & 3.0427910_wp, 2.4756550_wp, 2.0494570_wp, 1.7214130_wp, & - & 1.4641050_wp, 1.0222030_wp, 0.7516860_wp, 0.4544310_wp, & - & 0.3045490_wp, 0.1458010_wp, 0.0862690_wp / -! REF KH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 19) / 0.44919564669363_wp / - data refh (2, 19) / -0.44919564669363_wp / - data gffq (2, 19) / 0.44376242787490_wp / - data gffh (2, 19) / -0.44376242787490_wp / - data dftq (2, 19) / 0.43084800000000_wp / - data dfth (2, 19) / -0.43085400000000_wp / - data pbcq (2, 19) / 0.44919564669363_wp / - data pbch (2, 19) / -0.44919564669363_wp / - data clsq (2, 19) / 0.44376242787490_wp / - data clsh (2, 19) / -0.44376242787490_wp / - data hcount (2, 19) / 1.00000000000000_wp / - data ascale (2, 19) / 1.00000000000000_wp / - data refcovcn(2, 19) / 0.77389074718844_wp / - data refcn (2, 19) / 0.97673829344237_wp / - data refsys (2, 19) / 1 / - data alphaiw(:,2, 19) / & - & 53.4389170_wp, 47.8463210_wp, 37.7399140_wp, 23.4699070_wp, & - & 16.3225240_wp, 12.3576000_wp, 9.8698810_wp, 8.1579680_wp, & - & 6.9001080_wp, 5.9321790_wp, 5.1625350_wp, 4.5358880_wp, & - & 3.5804740_wp, 2.8930340_wp, 2.3815560_wp, 1.9913210_wp, & - & 1.6874660_wp, 1.1703840_wp, 0.8568800_wp, 0.5151140_wp, & - & 0.3439260_wp, 0.1635940_wp, 0.0963540_wp / -! REF K4Cl4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 19) / 0.70700012466991_wp / - data refh (3, 19) / -0.70700012466991_wp / - data gffq (3, 19) / 0.62148041473613_wp / - data gffh (3, 19) / -0.62148041473613_wp / - data dftq (3, 19) / 0.70700012466991_wp / - data dfth (3, 19) / -0.70700012466991_wp / - data pbcq (3, 19) / 0.30400000000000_wp/ - data pbch (3, 19) / -0.30400000000000_wp/ - data clsq (3, 19) / 0.30400000000000_wp / - data clsh (3, 19) / -0.30400000000000_wp / - data hcount (3, 19) / 4.00000000000000_wp / - data ascale (3, 19) / 0.25000000000000_wp / - data refcovcn(3, 19) / 11.45000000000000_wp / - data refcn (3, 19) / 13.53400000000000_wp / - data refsys (3, 19) / 17 / - data alphaiw(:,3, 19) / & - & 112.8769963_wp, 111.5382559_wp, 107.8201226_wp, 96.1458563_wp, & - & 83.0747922_wp, 71.1307898_wp, 60.9421945_wp, 52.4432551_wp, & - & 45.3906629_wp, 39.5298970_wp, 34.6393638_wp, 30.5368708_wp, & - & 24.1382573_wp, 19.4781015_wp, 16.0067586_wp, 13.3663894_wp, & - & 11.3195232_wp, 7.8610363_wp, 5.7811058_wp, 3.5249696_wp, & - & 2.3940353_wp, 1.1879380_wp, 0.7245068_wp / - data refn(19) / 3 / -! REF Ca - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 20) / -0.00000000000000_wp / - data refh (1, 20) / 0.00000000000000_wp / - data gffq (1, 20) / 0.00000000000000_wp / - data gffh (1, 20) / 0.00000000000000_wp / - data dftq (1, 20) / -0.00000000000000_wp / - data dfth (1, 20) / 0.00000000000000_wp / - data pbcq (1, 20) / -0.00000000000000_wp / - data pbch (1, 20) / 0.00000000000000_wp / - data clsq (1, 20) / 0.00000000000000_wp / - data clsh (1, 20) / 0.00000000000000_wp / - data hcount (1, 20) / 0.00000000000000_wp / - data ascale (1, 20) / 1.00000000000000_wp / - data refcovcn(1, 20) / 0.00000000000000_wp / - data refcn (1, 20) / 0.00000000000000_wp / - data refsys (1, 20) / 1 / - data alphaiw(:,1, 20) / & - & 167.3331200_wp, 138.7350820_wp, 92.3660100_wp, 41.0298690_wp, & - & 22.5025050_wp, 14.5451620_wp, 10.4632190_wp, 8.0723760_wp, & - & 6.5267080_wp, 5.4500180_wp, 4.6561940_wp, 4.0450480_wp, & - & 3.1618950_wp, 2.5524970_wp, 2.1073550_wp, 1.7698140_wp, & - & 1.5069710_wp, 1.0569390_wp, 0.7807210_wp, 0.4750180_wp, & - & 0.3195680_wp, 0.1538130_wp, 0.0914010_wp / -! REF CaH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 20) / 0.42382301144653_wp / - data refh (2, 20) / -0.42382301144653_wp / - data gffq (2, 20) / 0.31814452979636_wp / - data gffh (2, 20) / -0.31814452979636_wp / - data dftq (2, 20) / 0.31763200000000_wp / - data dfth (2, 20) / -0.31762900000000_wp / - data pbcq (2, 20) / 0.42382301144653_wp / - data pbch (2, 20) / -0.42382301144653_wp / - data clsq (2, 20) / 0.31814452979636_wp / - data clsh (2, 20) / -0.31814452979636_wp / - data hcount (2, 20) / 1.00000000000000_wp / - data ascale (2, 20) / 1.00000000000000_wp / - data refcovcn(2, 20) / 0.80173786145238_wp / - data refcn (2, 20) / 0.98305940539640_wp / - data refsys (2, 20) / 1 / - data alphaiw(:,2, 20) / & - & 158.1508830_wp, 111.6461600_wp, 67.9213530_wp, 33.9702430_wp, & - & 21.3038760_wp, 15.0163380_wp, 11.3779670_wp, 9.0482850_wp, & - & 7.4431400_wp, 6.2742820_wp, 5.3861210_wp, 4.6885960_wp, & - & 3.6641970_wp, 2.9506000_wp, 2.4285760_wp, 2.0334750_wp, & - & 1.7267590_wp, 1.2044810_wp, 0.8862100_wp, 0.5363960_wp, & - & 0.3596090_wp, 0.1720510_wp, 0.1017830_wp / -! REF CaH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 20) / 0.53704626474621_wp / - data refh (3, 20) / -0.26852313237311_wp / - data gffq (3, 20) / 0.50078886624431_wp / - data gffh (3, 20) / -0.25039443312215_wp / - data dftq (3, 20) / 0.67361800000000_wp / - data dfth (3, 20) / -0.33680900000000_wp / - data pbcq (3, 20) / 0.53704626474621_wp / - data pbch (3, 20) / -0.26852313237311_wp / - data clsq (3, 20) / 0.50078886624431_wp / - data clsh (3, 20) / -0.25039443312215_wp / - data hcount (3, 20) / 2.00000000000000_wp / - data ascale (3, 20) / 1.00000000000000_wp / - data refcovcn(3, 20) / 1.57758711825521_wp / - data refcn (3, 20) / 1.93490105201102_wp / - data refsys (3, 20) / 1 / - data alphaiw(:,3, 20) / & - & 47.8971840_wp, 45.8022250_wp, 40.7933190_wp, 29.6764790_wp, & - & 21.5460190_wp, 16.2269040_wp, 12.6953380_wp, 10.2550730_wp, & - & 8.4973390_wp, 7.1832110_wp, 6.1691650_wp, 5.3658830_wp, & - & 4.1801140_wp, 3.3536760_wp, 2.7508620_wp, 2.2964010_wp, & - & 1.9450020_wp, 1.3500690_wp, 0.9899710_wp, 0.5965960_wp, & - & 0.3988370_wp, 0.1899030_wp, 0.1119470_wp / -! REF Ca4O4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 20) / 0.63912284405165_wp / - data refh (4, 20) / -0.63912284405165_wp / - data gffq (4, 20) / 0.70800000000000_wp / - data gffh (4, 20) / -0.70800000000000_wp / - data dftq (4, 20) / 0.63912284405165_wp / - data dfth (4, 20) / 0.00000000000000_wp / - data pbcq (4, 20) / 0.24400000000000_wp / - data pbch (4, 20) / -0.24400000000000_wp / - data clsq (4, 20) / 0.24400000000000_wp / - data clsh (4, 20) / -0.24400000000000_wp / - data hcount (4, 20) / 4.00000000000000_wp / - data ascale (4, 20) / 0.25000000000000_wp / - data refcovcn(4, 20) / 15.14000000000000_wp / - data refcn (4, 20) / 18.07900000000000_wp / - data refsys (4, 20) / 9 / - data alphaiw(:,4, 20) / & - & 92.8563023_wp, 91.1707612_wp, 86.7243129_wp, 74.2666422_wp, & - & 62.0928688_wp, 52.1273713_wp, 44.3017181_wp, 38.1421847_wp, & - & 33.2177260_wp, 29.2098267_wp, 25.8942119_wp, 23.1129142_wp, & - & 18.7302605_wp, 15.4634027_wp, 12.9627169_wp, 11.0083621_wp, & - & 9.4545882_wp, 6.7335695_wp, 5.0260366_wp, 3.0995061_wp, & - & 2.1015110_wp, 1.0184280_wp, 0.6045719_wp / - data refn(20) / 4 / -! REF Sc - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 21) / -0.00000000016423_wp / - data refh (1, 21) / 0.00000000000000_wp / - data gffq (1, 21) / 0.00000000000000_wp / - data gffh (1, 21) / 0.00000000000000_wp / - data dftq (1, 21) / -0.00000000016423_wp / - data dfth (1, 21) / 0.00000000000000_wp / - data pbcq (1, 21) / -0.00000000016423_wp / - data pbch (1, 21) / 0.00000000000000_wp / - data clsq (1, 21) / 0.00000000000000_wp / - data clsh (1, 21) / 0.00000000000000_wp / - data hcount (1, 21) / 0.00000000000000_wp / - data ascale (1, 21) / 1.00000000000000_wp / - data refcovcn(1, 21) / 0.00000000000000_wp / - data refcn (1, 21) / 0.00000000000000_wp / - data refsys (1, 21) / 1 / - data alphaiw(:,1, 21) / & - & 125.6799050_wp, 108.3144390_wp, 77.2929700_wp, 37.1320260_wp, & - & 20.7670580_wp, 13.4119080_wp, 9.5811350_wp, 7.3353090_wp, & - & 5.8931080_wp, 4.8989950_wp, 4.1745440_wp, 3.6229180_wp, & - & 2.8357880_wp, 2.2984530_wp, 1.9074130_wp, 1.6106400_wp, & - & 1.3787470_wp, 0.9784770_wp, 0.7296280_wp, 0.4499330_wp, & - & 0.3052790_wp, 0.1484840_wp, 0.0886520_wp / -! REF ScH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 21) / 0.19081329495662_wp / - data refh (2, 21) / -0.09540664747831_wp / - data gffq (2, 21) / 0.50144727255861_wp / - data gffh (2, 21) / -0.25072363627930_wp / - data dftq (2, 21) / 0.52024200000000_wp / - data dfth (2, 21) / -0.26011800000000_wp / - data pbcq (2, 21) / 0.19081329495662_wp / - data pbch (2, 21) / -0.09540664747831_wp / - data clsq (2, 21) / 0.50144727255861_wp / - data clsh (2, 21) / -0.25072363627930_wp / - data hcount (2, 21) / 2.00000000000000_wp / - data ascale (2, 21) / 1.00000000000000_wp / - data refcovcn(2, 21) / 1.60644512750973_wp / - data refcn (2, 21) / 1.86271675054418_wp / - data refsys (2, 21) / 1 / - data alphaiw(:,2, 21) / & - & 43.3830910_wp, 45.0959100_wp, 39.5276970_wp, 28.9987430_wp, & - & 21.3879050_wp, 16.2717510_wp, 12.7943430_wp, 10.3540150_wp, & - & 8.5813500_wp, 7.2517530_wp, 6.2258690_wp, 5.4147740_wp, & - & 4.2221260_wp, 3.3947970_wp, 2.7929060_wp, 2.3393880_wp, & - & 1.9883760_wp, 1.3919190_wp, 1.0282690_wp, 0.6267560_wp, & - & 0.4221330_wp, 0.2026710_wp, 0.1197200_wp / -! REF ScH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 21) / 0.57390951001388_wp / - data refh (3, 21) / -0.19130317000463_wp / - data gffq (3, 21) / 0.62485373296540_wp / - data gffh (3, 21) / -0.20828457765513_wp / - data dftq (3, 21) / 0.76227500000000_wp / - data dfth (3, 21) / -0.25408833333333_wp / - data pbcq (3, 21) / 0.57390951001388_wp / - data pbch (3, 21) / -0.19130317000463_wp / - data clsq (3, 21) / 0.62485373296540_wp / - data clsh (3, 21) / -0.20828457765513_wp / - data hcount (3, 21) / 3.00000000000000_wp / - data ascale (3, 21) / 1.00000000000000_wp / - data refcovcn(3, 21) / 2.50274820582596_wp / - data refcn (3, 21) / 2.89994293581383_wp / - data refsys (3, 21) / 1 / - data alphaiw(:,3, 21) / & - & 45.7861990_wp, 44.3266490_wp, 40.7084650_wp, 31.7823730_wp, & - & 24.2343690_wp, 18.7383620_wp, 14.8308240_wp, 12.0175160_wp, & - & 9.9446720_wp, 8.3787230_wp, 7.1672090_wp, 6.2095210_wp, & - & 4.8060710_wp, 3.8394390_wp, 3.1416970_wp, 2.6197890_wp, & - & 2.2184260_wp, 1.5421450_wp, 1.1337000_wp, 0.6865730_wp, & - & 0.4605190_wp, 0.2197990_wp, 0.1294090_wp / -! REF ScF3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 21) / 1.02910987985129 / - data refh (4, 21) / -0.34303662000000 / - data gffq (4, 21) / 1.19800000000000 / - data gffh (4, 21) / -0.39900000000000 / - data dftq (4, 21) / 1.19800000000000 / - data dfth (4, 21) / -0.39900000000000 / - data pbcq (4, 21) / 0.78700000000000 / - data pbch (4, 21) / -0.26200000000000 / - data clsq (4, 21) / 0.78700000000000 / - data clsh (4, 21) / -0.26200000000000 / - data hcount (4, 21) / 1.50000000000000 / - data ascale (4, 21) / 1.00000000000000 / - data refcovcn(4, 21) / 3.83500000000000 / - data refcn (4, 21) / 6.69400000000000 / - data refsys (4, 21) / 11 / - data alphaiw(:,4, 21) / & - & 25.7885393, 25.5284322, 24.8018061, 22.4847968, & - & 19.8432092, 17.4046425, 15.3140809, 13.5610822, & - & 12.0932363, 10.8561131, 9.8039073, 8.9004931, & - & 7.4345994, 6.3020196, 5.4061411, 4.6844025, & - & 4.0943751, 3.0185882, 2.3095039, 1.4697240, & - & 1.0145692, 0.5013176, 0.2990179 / - data refn(21) / 4 / -! REF Ti - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 22) / -0.00000000032847_wp / - data refh (1, 22) / 0.00000000000000_wp / - data gffq (1, 22) / 0.00000000000000_wp / - data gffh (1, 22) / 0.00000000000000_wp / - data dftq (1, 22) / -0.00000000032847_wp / - data dfth (1, 22) / 0.00000000000000_wp / - data pbcq (1, 22) / -0.00000000032847_wp / - data pbch (1, 22) / 0.00000000000000_wp / - data clsq (1, 22) / 0.00000000000000_wp / - data clsh (1, 22) / 0.00000000000000_wp / - data hcount (1, 22) / 0.00000000000000_wp / - data ascale (1, 22) / 1.00000000000000_wp / - data refcovcn(1, 22) / 0.00000000000000_wp / - data refcn (1, 22) / 0.00000000000000_wp / - data refsys (1, 22) / 1 / - data alphaiw(:,1, 22) / & - & 114.7243640_wp, 99.7786920_wp, 73.3046090_wp, 37.5872700_wp, & - & 22.0065650_wp, 14.6330060_wp, 10.6399730_wp, 8.2278720_wp, & - & 6.6441090_wp, 5.5356020_wp, 4.7202080_wp, 4.0964710_wp, & - & 3.2058500_wp, 2.6004600_wp, 2.1623770_wp, 1.8313070_wp, & - & 1.5731530_wp, 1.1271400_wp, 0.8480460_wp, 0.5303920_wp, & - & 0.3633330_wp, 0.1787040_wp, 0.1068890_wp / -! REF TiH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 22) / 0.38774830140171_wp / - data refh (2, 22) / -0.19387415070086_wp / - data gffq (2, 22) / 0.32259167829296_wp / - data gffh (2, 22) / -0.16129583914648_wp / - data dftq (2, 22) / 0.45792800000000_wp / - data dfth (2, 22) / -0.22896250000000_wp / - data pbcq (2, 22) / 0.38774830140171_wp / - data pbch (2, 22) / -0.19387415070086_wp / - data clsq (2, 22) / 0.32259167829296_wp / - data clsh (2, 22) / -0.16129583914648_wp / - data hcount (2, 22) / 2.00000000000000_wp / - data ascale (2, 22) / 1.00000000000000_wp / - data refcovcn(2, 22) / 1.62278979228613_wp / - data refcn (2, 22) / 1.82992898343369_wp / - data refsys (2, 22) / 1 / - data alphaiw(:,2, 22) / & - & 46.0919720_wp, 42.4892580_wp, 37.6213730_wp, 28.0117340_wp, & - & 20.8457830_wp, 15.9626110_wp, 12.6095600_wp, 10.2373540_wp, & - & 8.5034920_wp, 7.1973670_wp, 6.1869270_wp, 5.3870300_wp, & - & 4.2107080_wp, 3.3956060_wp, 2.8031890_wp, 2.3567820_wp, & - & 2.0108410_wp, 1.4205320_wp, 1.0576160_wp, 0.6522060_wp, & - & 0.4427770_wp, 0.2149140_wp, 0.1275310_wp / -! REF TiH4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 22) / 0.97207545160459_wp / - data refh (3, 22) / -0.24301886290115_wp / - data gffq (3, 22) / 0.53505953733387_wp / - data gffh (3, 22) / -0.13376488433347_wp / - data dftq (3, 22) / 0.65603200000000_wp / - data dfth (3, 22) / -0.16400650000000_wp / - data pbcq (3, 22) / 0.97207545160459_wp / - data pbch (3, 22) / -0.24301886290115_wp / - data clsq (3, 22) / 0.53505953733387_wp / - data clsh (3, 22) / -0.13376488433347_wp / - data hcount (3, 22) / 4.00000000000000_wp / - data ascale (3, 22) / 1.00000000000000_wp / - data refcovcn(3, 22) / 3.43281247525220_wp / - data refcn (3, 22) / 3.86754432133472_wp / - data refsys (3, 22) / 1 / - data alphaiw(:,3, 22) / & - & 48.7114030_wp, 47.2968810_wp, 43.6774280_wp, 34.4392690_wp, & - & 26.5310300_wp, 20.7154850_wp, 16.5179260_wp, 13.4481710_wp, & - & 11.1565010_wp, 9.4084180_wp, 8.0473770_wp, 6.9676210_wp, & - & 5.3829550_wp, 4.2933920_wp, 3.5097360_wp, 2.9257120_wp, & - & 2.4779210_wp, 1.7256070_wp, 1.2717960_wp, 0.7740440_wp, & - & 0.5212220_wp, 0.2500910_wp, 0.1474550_wp / -! REF TiF4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 22) / 1.45284490238150_wp / - data refh (4, 22) / -0.36600000000000_wp / - data gffq (4, 22) / 1.45284490238150_wp / - data gffh (4, 22) / -0.36600000000000_wp / - data dftq (4, 22) / 1.45284490238150_wp / - data dfth (4, 22) / -0.36600000000000_wp / - data pbcq (4, 22) / 0.90400000000000_wp / - data pbch (4, 22) / -0.22575000000000_wp / - data clsq (4, 22) / 0.90400000000000_wp / - data clsh (4, 22) / -0.22575000000000_wp / - data hcount (4, 22) / 4.00000000000000_wp / - data ascale (4, 22) / 1.00000000000000_wp / - data refcovcn(4, 22) / 4.43849000000000_wp / - data refcn (4, 22) / 6.63750000000000_wp / - data refsys (4, 22) / 11 / - data alphaiw(:,4, 22) / & - & 31.8693190_wp, 31.5954595_wp, 30.8154120_wp, 28.1936583_wp, & - & 24.9990546_wp, 21.9123454_wp, 19.2042984_wp, 16.9162029_wp, & - & 15.0030479_wp, 13.4005228_wp, 12.0488331_wp, 10.8986824_wp, & - & 9.0558940_wp, 7.6529726_wp, 6.5554549_wp, 5.6780283_wp, & - & 4.9642843_wp, 3.6680250_wp, 2.8144887_wp, 1.8007388_wp, & - & 1.2482416_wp, 0.6204756_wp, 0.3709690_wp / - data refn(22) / 4 / -! REF V - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 23) / -0.00000000016528_wp / - data refh (1, 23) / 0.00000000000000_wp / - data gffq (1, 23) / 0.00000000000000_wp / - data gffh (1, 23) / 0.00000000000000_wp / - data dftq (1, 23) / -0.00000000016528_wp / - data dfth (1, 23) / 0.00000000000000_wp / - data pbcq (1, 23) / -0.00000000016528_wp / - data pbch (1, 23) / 0.00000000000000_wp / - data clsq (1, 23) / 0.00000000000000_wp / - data clsh (1, 23) / 0.00000000000000_wp / - data hcount (1, 23) / 0.00000000000000_wp / - data ascale (1, 23) / 1.00000000000000_wp / - data refcovcn(1, 23) / 0.00000000000000_wp / - data refcn (1, 23) / 0.00000000000000_wp / - data refsys (1, 23) / 1 / - data alphaiw(:,1, 23) / & - & 100.9910610_wp, 88.6597800_wp, 66.6115730_wp, 35.5163660_wp, & - & 21.2160720_wp, 14.2442310_wp, 10.4067670_wp, 8.0678270_wp, & - & 6.5248700_wp, 5.4425580_wp, 4.6458490_wp, 4.0364450_wp, & - & 3.1669610_wp, 2.5767360_wp, 2.1500770_wp, 1.8277610_wp, & - & 1.5763140_wp, 1.1406790_wp, 0.8660900_wp, 0.5494430_wp, & - & 0.3799770_wp, 0.1891620_wp, 0.1136620_wp / -! REF VH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 23) / 0.30616936989879_wp / - data refh (2, 23) / -0.15308468494977_wp / - data gffq (2, 23) / 0.30538713298844_wp / - data gffh (2, 23) / -0.15269356649422_wp / - data dftq (2, 23) / 0.44073500000000_wp / - data dfth (2, 23) / -0.22036500000000_wp / - data pbcq (2, 23) / 0.30616936989879_wp / - data pbch (2, 23) / -0.15308468494977_wp / - data clsq (2, 23) / 0.30538713298844_wp / - data clsh (2, 23) / -0.15269356649422_wp / - data hcount (2, 23) / 2.00000000000000_wp / - data ascale (2, 23) / 1.00000000000000_wp / - data refcovcn(2, 23) / 1.72211010302514_wp / - data refcn (2, 23) / 1.91379548691600_wp / - data refsys (2, 23) / 1 / - data alphaiw(:,2, 23) / & - & 44.7007430_wp, 42.0873530_wp, 37.1472140_wp, 27.4044260_wp, & - & 20.3770970_wp, 15.6299000_wp, 12.3710770_wp, 10.0613500_wp, & - & 8.3699050_wp, 7.0937900_wp, 6.1054940_wp, 5.3225590_wp, & - & 4.1705140_wp, 3.3719800_wp, 2.7915250_wp, 2.3540000_wp, & - & 2.0147100_wp, 1.4344300_wp, 1.0757290_wp, 0.6710700_wp, & - & 0.4591900_wp, 0.2251960_wp, 0.1341810_wp / -! REF VH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 23) / 0.39411696843052_wp / - data refh (3, 23) / -0.13137232283301_wp / - data gffq (3, 23) / 0.39745931358650_wp / - data gffh (3, 23) / -0.13248643786217_wp / - data dftq (3, 23) / 0.54271700000000_wp / - data dfth (3, 23) / -0.18090200000000_wp / - data pbcq (3, 23) / 0.39411696843052_wp / - data pbch (3, 23) / -0.13137232283301_wp / - data clsq (3, 23) / 0.39745931358650_wp / - data clsh (3, 23) / -0.13248643786217_wp / - data hcount (3, 23) / 3.00000000000000_wp / - data ascale (3, 23) / 1.00000000000000_wp / - data refcovcn(3, 23) / 2.62026342999598_wp / - data refcn (3, 23) / 2.91102328524604_wp / - data refsys (3, 23) / 1 / - data alphaiw(:,3, 23) / & - & 43.8589710_wp, 41.9185700_wp, 37.9612250_wp, 29.4769420_wp, & - & 22.6653000_wp, 17.7162500_wp, 14.1578990_wp, 11.5615470_wp, & - & 9.6256600_wp, 8.1492470_wp, 6.9989060_wp, 6.0850100_wp, & - & 4.7397660_wp, 3.8101490_wp, 3.1377770_wp, 2.6337640_wp, & - & 2.2450370_wp, 1.5855880_wp, 1.1821140_wp, 0.7316980_wp, & - & 0.4982510_wp, 0.2427270_wp, 0.1441100_wp / -! REF VF5 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 23) / 0.69749634235669_wp / - data refh (4, 23) / -0.13960000000000_wp / - data gffq (4, 23) / 1.29423363276103_wp / - data gffh (4, 23) / -0.25880000000000_wp / - data dftq (4, 23) / 0.69749634235669_wp / - data dfth (4, 23) / -0.13960000000000_wp / - data pbcq (4, 23) / 0.93500000000000_wp / - data pbch (4, 23) / -0.18700000000000_wp / - data clsq (4, 23) / 0.93500000000000_wp / - data clsh (4, 23) / -0.18700000000000_wp / - data hcount (4, 23) / 5.00000000000000_wp / - data ascale (4, 23) / 1.00000000000000_wp / - data refcovcn(4, 23) / 3.38800000000000_wp / - data refcn (4, 23) / 5.15100000000000_wp / - data refsys (4, 23) / 11 / - data alphaiw(:,4, 23) / & - & 39.4919722_wp, 39.0027923_wp, 37.6740133_wp, 33.6693555_wp, & - & 29.3313719_wp, 25.4515734_wp, 22.2023666_wp, 19.5294838_wp, & - & 17.3268203_wp, 15.4949224_wp, 13.9540832_wp, 12.6434247_wp, & - & 10.5397592_wp, 8.9322131_wp, 7.6697405_wp, 6.6569547_wp, & - & 5.8306559_wp, 4.3239152_wp, 3.3270116_wp, 2.1370028_wp, & - & 1.4850445_wp, 0.7404650_wp, 0.4431346_wp / - data refn(23) / 4 / -! REF Cr - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 24) / -0.00000000000208_wp / - data refh (1, 24) / 0.00000000000000_wp / - data gffq (1, 24) / 0.00000000000000_wp / - data gffh (1, 24) / 0.00000000000000_wp / - data dftq (1, 24) / -0.00000000000208_wp / - data dfth (1, 24) / 0.00000000000000_wp / - data pbcq (1, 24) / -0.00000000000208_wp / - data pbch (1, 24) / 0.00000000000000_wp / - data clsq (1, 24) / 0.00000000000000_wp / - data clsh (1, 24) / 0.00000000000000_wp / - data hcount (1, 24) / 0.00000000000000_wp / - data ascale (1, 24) / 1.00000000000000_wp / - data refcovcn(1, 24) / 0.00000000000000_wp / - data refcn (1, 24) / 0.00000000000000_wp / - data refsys (1, 24) / 1 / - data alphaiw(:,1, 24) / & - & 81.4204420_wp, 70.3861320_wp, 51.0334860_wp, 26.6035920_wp, & - & 16.4401450_wp, 11.5586160_wp, 8.7956620_wp, 7.0404390_wp, & - & 5.8344750_wp, 4.9584520_wp, 4.2948990_wp, 3.7754900_wp, & - & 3.0150310_wp, 2.4847490_wp, 2.0937350_wp, 1.7938190_wp, & - & 1.5570520_wp, 1.1409650_wp, 0.8747790_wp, 0.5634010_wp, & - & 0.3939510_wp, 0.1991850_wp, 0.1204340_wp / -! REF CrH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 24) / 0.53605366789797_wp / - data refh (2, 24) / -0.26802683372543_wp / - data gffq (2, 24) / 0.17721817570715_wp / - data gffh (2, 24) / -0.08860908785357_wp / - data dftq (2, 24) / 0.34570100000000_wp / - data dfth (2, 24) / -0.17284850000000_wp / - data pbcq (2, 24) / 0.53605366789797_wp / - data pbch (2, 24) / -0.26802683372543_wp / - data clsq (2, 24) / 0.17721817570715_wp / - data clsh (2, 24) / -0.08860908785357_wp / - data hcount (2, 24) / 2.00000000000000_wp / - data ascale (2, 24) / 1.00000000000000_wp / - data refcovcn(2, 24) / 1.65041632145300_wp / - data refcn (2, 24) / 1.82687247869787_wp / - data refsys (2, 24) / 1 / - data alphaiw(:,2, 24) / & - & 45.3318020_wp, 42.4171170_wp, 37.0714340_wp, 26.9188730_wp, & - & 19.8754030_wp, 15.2233940_wp, 12.0588400_wp, 9.8211890_wp, & - & 8.1820250_wp, 6.9441660_wp, 5.9847000_wp, 5.2241990_wp, & - & 4.1047330_wp, 3.3284220_wp, 2.7636460_wp, 2.3373710_wp, & - & 2.0062470_wp, 1.4381260_wp, 1.0851790_wp, 0.6841550_wp, & - & 0.4719940_wp, 0.2343080_wp, 0.1403490_wp / -! REF CrH12 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 24) / 0.32326600457791_wp / - data refh (3, 24) / -0.02693883371483_wp / - data gffq (3, 24) / 0.16754955881404_wp / - data gffh (3, 24) / -0.01396246323450_wp / - data dftq (3, 24) / 0.08030700000000_wp / - data dfth (3, 24) / -0.00671033333333_wp / - data pbcq (3, 24) / 0.32326600457791_wp / - data pbch (3, 24) / -0.02693883371483_wp / - data clsq (3, 24) / 0.16754955881404_wp / - data clsh (3, 24) / -0.01396246323450_wp / - data hcount (3, 24) / 12.00000000000000_wp / - data ascale (3, 24) / 1.00000000000000_wp / - data refcovcn(3, 24) / 9.59333666980809_wp / - data refcn (3, 24) / 10.61913477887437_wp / - data refsys (3, 24) / 1 / - data alphaiw(:,3, 24) / & - & 56.4761320_wp, 55.4404440_wp, 52.7176090_wp, 45.1454930_wp, & - & 37.6466880_wp, 31.2740070_wp, 26.0862050_wp, 21.9197000_wp, & - & 18.5802620_wp, 15.8937900_wp, 13.7180050_wp, 11.9412500_wp, & - & 9.2607000_wp, 7.3778240_wp, 6.0116860_wp, 4.9917560_wp, & - & 4.2112130_wp, 2.9083100_wp, 2.1307140_wp, 1.2874000_wp, & - & 0.8631570_wp, 0.4110260_wp, 0.2406390_wp / -! REF CrO6C6 - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 24) / 0.17434704715481_wp / - data refh (4, 24) / -0.12895656370357_wp / - data gffq (4, 24) / 0.61467776168125_wp / - data gffh (4, 24) / -0.19615593415441_wp / - data dftq (4, 24) / 0.00077600000000_wp / - data dfth (4, 24) / -0.10629100000000_wp / - data pbcq (4, 24) / 0.17434704715481_wp / - data pbch (4, 24) / -0.12895656370357_wp / - data clsq (4, 24) / 0.61467776168125_wp / - data clsh (4, 24) / -0.19615593415441_wp / - data hcount (4, 24) / 6.00000000000000_wp / - data ascale (4, 24) / 1.00000000000000_wp / - data refcovcn(4, 24) / 5.09941611449080_wp / - data refcn (4, 24) / 6.07975116715200_wp / - data refsys (4, 24) / 8 / - data alphaiw(:,4, 24) / & - & 119.6067900_wp, 117.3611800_wp, 111.4540000_wp, 95.2456700_wp, & - & 79.7390500_wp, 66.9517800_wp, 56.7007000_wp, 48.4921200_wp, & - & 41.8757900_wp, 36.4928900_wp, 32.0685600_wp, 28.3948300_wp, & - & 22.7080700_wp, 18.5713200_wp, 15.4707700_wp, 13.0875400_wp, & - & 11.2163200_wp, 7.9816700_wp, 5.9708100_wp, 3.7056100_wp, & - & 2.5262500_wp, 1.2328500_wp, 0.7325600_wp / - data refn(24) / 4 / -! REF Mn - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 25) / 0.00000000016527_wp / - data refh (1, 25) / 0.00000000000000_wp / - data gffq (1, 25) / 0.00000000000000_wp / - data gffh (1, 25) / 0.00000000000000_wp / - data dftq (1, 25) / 0.00000000016527_wp / - data dfth (1, 25) / 0.00000000000000_wp / - data pbcq (1, 25) / 0.00000000016527_wp / - data pbch (1, 25) / 0.00000000000000_wp / - data clsq (1, 25) / 0.00000000000000_wp / - data clsh (1, 25) / 0.00000000000000_wp / - data hcount (1, 25) / 0.00000000000000_wp / - data ascale (1, 25) / 1.00000000000000_wp / - data refcovcn(1, 25) / 0.00000000000000_wp / - data refcn (1, 25) / 0.00000000000000_wp / - data refsys (1, 25) / 1 / - data alphaiw(:,1, 25) / & - & 82.1201120_wp, 73.0648270_wp, 56.5578050_wp, 31.8457630_wp, & - & 19.5848590_wp, 13.3420540_wp, 9.8197330_wp, 7.6416120_wp, & - & 6.1931620_wp, 5.1733980_wp, 4.4221950_wp, 3.8482630_wp, & - & 3.0320160_wp, 2.4803430_wp, 2.0824750_wp, 1.7818650_wp, & - & 1.5468520_wp, 1.1371080_wp, 0.8757490_wp, 0.5688430_wp, & - & 0.4003450_wp, 0.2041230_wp, 0.1236650_wp / -! REF MnH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 25) / 0.72906362172268_wp / - data refh (2, 25) / -0.36453181087692_wp / - data gffq (2, 25) / 0.26888428905691_wp / - data gffh (2, 25) / -0.13444214452845_wp / - data dftq (2, 25) / 0.46128400000000_wp / - data dfth (2, 25) / -0.23064400000000_wp / - data pbcq (2, 25) / 0.72906362172268_wp / - data pbch (2, 25) / -0.36453181087692_wp / - data clsq (2, 25) / 0.26888428905691_wp / - data clsh (2, 25) / -0.13444214452845_wp / - data hcount (2, 25) / 2.00000000000000_wp / - data ascale (2, 25) / 1.00000000000000_wp / - data refcovcn(2, 25) / 1.45861721080984_wp / - data refcn (2, 25) / 1.64060352754295_wp / - data refsys (2, 25) / 1 / - data alphaiw(:,2, 25) / & - & 37.5942320_wp, 36.5102540_wp, 33.7065530_wp, 26.3778710_wp, & - & 20.0194940_wp, 15.4093840_wp, 12.1689910_wp, 9.8609100_wp, & - & 8.1746400_wp, 6.9089940_wp, 5.9348110_wp, 5.1678620_wp, & - & 4.0486360_wp, 3.2798880_wp, 2.7243850_wp, 2.3069400_wp, & - & 1.9834830_wp, 1.4290960_wp, 1.0840060_wp, 0.6895570_wp, & - & 0.4788650_wp, 0.2397600_wp, 0.1439400_wp / -! REF MnH11 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 25) / -1.38551399356320_wp / - data refh (3, 25) / 0.12595581759665_wp / - data gffq (3, 25) / -0.01438794807264_wp / - data gffh (3, 25) / 0.00130799527933_wp / - data dftq (3, 25) / 0.06015500000000_wp / - data dfth (3, 25) / -0.00551827272727_wp / - data pbcq (3, 25) / -1.38551399356320_wp / - data pbch (3, 25) / 0.12595581759665_wp / - data clsq (3, 25) / -0.01438794807264_wp / - data clsh (3, 25) / 0.00130799527933_wp / - data hcount (3, 25) / 11.00000000000000_wp / - data ascale (3, 25) / 1.00000000000000_wp / - data refcovcn(3, 25) / 8.78012041793345_wp / - data refcn (3, 25) / 9.88490304290262_wp / - data refsys (3, 25) / 1 / - data alphaiw(:,3, 25) / & - & 48.8093290_wp, 48.0980790_wp, 46.1748290_wp, 40.4031130_wp, & - & 34.1760690_wp, 28.6218290_wp, 23.9924040_wp, 20.2296980_wp, & - & 17.1934700_wp, 14.7402990_wp, 12.7472650_wp, 11.1157910_wp, & - & 8.6475930_wp, 6.9086080_wp, 5.6437710_wp, 4.6974660_wp, & - & 3.9718750_wp, 2.7571320_wp, 2.0290510_wp, 1.2349290_wp, & - & 0.8324270_wp, 0.3994510_wp, 0.2345940_wp / - data refn(25) / 3 / -! REF Fe - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 26) / 0.00000000032847_wp / - data refh (1, 26) / 0.00000000000000_wp / - data gffq (1, 26) / 0.00000000000000_wp / - data gffh (1, 26) / 0.00000000000000_wp / - data dftq (1, 26) / 0.00000000032847_wp / - data dfth (1, 26) / 0.00000000000000_wp / - data pbcq (1, 26) / 0.00000000032847_wp / - data pbch (1, 26) / 0.00000000000000_wp / - data clsq (1, 26) / 0.00000000000000_wp / - data clsh (1, 26) / 0.00000000000000_wp / - data hcount (1, 26) / 0.00000000000000_wp / - data ascale (1, 26) / 1.00000000000000_wp / - data refcovcn(1, 26) / 0.00000000000000_wp / - data refcn (1, 26) / 0.00000000000000_wp / - data refsys (1, 26) / 1 / - data alphaiw(:,1, 26) / & - & 65.1578920_wp, 57.4961000_wp, 43.3419800_wp, 23.8760970_wp, & - & 15.1156130_wp, 10.7673250_wp, 8.2713540_wp, 6.6686050_wp, & - & 5.5550430_wp, 4.7375840_wp, 4.1131870_wp, 3.6217190_wp, & - & 2.8999580_wp, 2.3973090_wp, 2.0280480_wp, 1.7456620_wp, & - & 1.5229730_wp, 1.1305990_wp, 0.8773050_wp, 0.5763700_wp, & - & 0.4092270_wp, 0.2118590_wp, 0.1294110_wp / -! REF FeH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 26) / 0.89971355662264_wp / - data refh (2, 26) / -0.44985677831131_wp / - data gffq (2, 26) / 0.16108330144470_wp / - data gffh (2, 26) / -0.08054165072235_wp / - data dftq (2, 26) / 0.42463700000000_wp / - data dfth (2, 26) / -0.21232300000000_wp / - data pbcq (2, 26) / 0.89971355662264_wp / - data pbch (2, 26) / -0.44985677831131_wp / - data clsq (2, 26) / 0.16108330144470_wp / - data clsh (2, 26) / -0.08054165072235_wp / - data hcount (2, 26) / 2.00000000000000_wp / - data ascale (2, 26) / 1.00000000000000_wp / - data refcovcn(2, 26) / 1.52985788829933_wp / - data refcn (2, 26) / 1.64827170778593_wp / - data refsys (2, 26) / 1 / - data alphaiw(:,2, 26) / & - & 34.5401790_wp, 33.5667420_wp, 31.1228640_wp, 24.7676090_wp, & - & 19.0811590_wp, 14.8373870_wp, 11.7962700_wp, 9.6020150_wp, & - & 7.9844480_wp, 6.7625510_wp, 5.8177240_wp, 5.0715270_wp, & - & 3.9797330_wp, 3.2288080_wp, 2.6862250_wp, 2.2786720_wp, & - & 1.9629540_wp, 1.4214720_wp, 1.0834860_wp, 0.6950870_wp, & - & 0.4860810_wp, 0.2464070_wp, 0.1489560_wp / -! REF FeH10 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 26) / -0.19729173677108_wp / - data refh (3, 26) / 0.01972917367711_wp / - data gffq (3, 26) / 0.05493242513468_wp / - data gffh (3, 26) / -0.00549324251347_wp / - data dftq (3, 26) / 0.02104900000000_wp / - data dfth (3, 26) / -0.00211300000000_wp / - data pbcq (3, 26) / -0.19729173677108_wp / - data pbch (3, 26) / 0.01972917367711_wp / - data clsq (3, 26) / 0.05493242513468_wp / - data clsh (3, 26) / -0.00549324251347_wp / - data hcount (3, 26) / 10.00000000000000_wp / - data ascale (3, 26) / 1.00000000000000_wp / - data refcovcn(3, 26) / 8.47495927159456_wp / - data refcn (3, 26) / 9.13759391858428_wp / - data refsys (3, 26) / 1 / - data alphaiw(:,3, 26) / & - & 45.9056800_wp, 45.2093150_wp, 43.3396340_wp, 37.7811330_wp, & - & 31.8440890_wp, 26.6022340_wp, 22.2699010_wp, 18.7694260_wp, & - & 15.9553430_wp, 13.6865850_wp, 11.8454300_wp, 10.3389430_wp, & - & 8.0596090_wp, 6.4524730_wp, 5.2822830_wp, 4.4057560_wp, & - & 3.7328380_wp, 2.6038570_wp, 1.9248540_wp, 1.1805840_wp, & - & 0.8007680_wp, 0.3884140_wp, 0.2295320_wp / - data refn(26) / 3 / -! REF Co - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 27) / 0.00000000016425_wp / - data refh (1, 27) / 0.00000000000000_wp / - data gffq (1, 27) / 0.00000000000000_wp / - data gffh (1, 27) / 0.00000000000000_wp / - data dftq (1, 27) / 0.00000000016425_wp / - data dfth (1, 27) / 0.00000000000000_wp / - data pbcq (1, 27) / 0.00000000016425_wp / - data pbch (1, 27) / 0.00000000000000_wp / - data clsq (1, 27) / 0.00000000000000_wp / - data clsh (1, 27) / 0.00000000000000_wp / - data hcount (1, 27) / 0.00000000000000_wp / - data ascale (1, 27) / 1.00000000000000_wp / - data refcovcn(1, 27) / 0.00000000000000_wp / - data refcn (1, 27) / 0.00000000000000_wp / - data refsys (1, 27) / 1 / - data alphaiw(:,1, 27) / & - & 60.7910330_wp, 56.2385650_wp, 46.3237860_wp, 28.3000530_wp, & - & 18.0784830_wp, 12.5506200_wp, 9.3329520_wp, 7.3060380_wp, & - & 5.9416390_wp, 4.9729450_wp, 4.2552790_wp, 3.7050500_wp, & - & 2.9212400_wp, 2.3925770_wp, 2.0131210_wp, 1.7278630_wp, & - & 1.5057010_wp, 1.1191290_wp, 0.8715490_wp, 0.5771900_wp, & - & 0.4126650_wp, 0.2164470_wp, 0.1333190_wp / -! REF CoH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 27) / 0.33885434982022_wp / - data refh (2, 27) / -0.16942717490891_wp / - data gffq (2, 27) / 0.21568151580380_wp / - data gffh (2, 27) / -0.10784075790190_wp / - data dftq (2, 27) / 0.35760200000000_wp / - data dfth (2, 27) / -0.17879750000000_wp / - data pbcq (2, 27) / 0.33885434982022_wp / - data pbch (2, 27) / -0.16942717490891_wp / - data clsq (2, 27) / 0.21568151580380_wp / - data clsh (2, 27) / -0.10784075790190_wp / - data hcount (2, 27) / 2.00000000000000_wp / - data ascale (2, 27) / 1.00000000000000_wp / - data refcovcn(2, 27) / 1.60281178943204_wp / - data refcn (2, 27) / 1.71485433521559_wp / - data refsys (2, 27) / 1 / - data alphaiw(:,2, 27) / & - & 33.6766540_wp, 32.2795850_wp, 29.8110510_wp, 23.6860370_wp, & - & 18.3057380_wp, 14.2980140_wp, 11.4150610_wp, 9.3244580_wp, & - & 7.7757940_wp, 6.6008390_wp, 5.6888800_wp, 4.9663640_wp, & - & 3.9055760_wp, 3.1737960_wp, 2.6443420_wp, 2.2465040_wp, & - & 1.9383190_wp, 1.4096790_wp, 1.0792130_wp, 0.6978430_wp, & - & 0.4912380_wp, 0.2521090_wp, 0.1535920_wp / -! REF CoH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 27) / 0.06673726947568_wp / - data refh (3, 27) / -0.02224575649166_wp / - data gffq (3, 27) / 0.20590049778110_wp / - data gffh (3, 27) / -0.06863349926037_wp / - data dftq (3, 27) / 0.23613400000000_wp / - data dfth (3, 27) / -0.07871533333333_wp / - data pbcq (3, 27) / 0.06673726947568_wp / - data pbch (3, 27) / -0.02224575649166_wp / - data clsq (3, 27) / 0.20590049778110_wp / - data clsh (3, 27) / -0.06863349926037_wp / - data hcount (3, 27) / 3.00000000000000_wp / - data ascale (3, 27) / 1.00000000000000_wp / - data refcovcn(3, 27) / 2.73732238386544_wp / - data refcn (3, 27) / 2.92629831246542_wp / - data refsys (3, 27) / 1 / - data alphaiw(:,3, 27) / & - & 33.0681610_wp, 31.8814040_wp, 29.3779300_wp, 23.6057900_wp, & - & 18.6463550_wp, 14.9145580_wp, 12.1627890_wp, 10.1071300_wp, & - & 8.5395170_wp, 7.3190970_wp, 6.3509310_wp, 5.5699740_wp, & - & 4.4005400_wp, 3.5786790_wp, 2.9775460_wp, 2.5232770_wp, & - & 2.1705940_wp, 1.5662690_wp, 1.1907560_wp, 0.7619390_wp, & - & 0.5325880_wp, 0.2706440_wp, 0.1640920_wp / -! REF CoH9 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 27) / -0.99922236530237_wp / - data refh (4, 27) / 0.11102470725582_wp / - data gffq (4, 27) / -0.01577894818610_wp / - data gffh (4, 27) / 0.00175321646512_wp / - data dftq (4, 27) / -0.01502600000000_wp / - data dfth (4, 27) / 0.00166588888889_wp / - data pbcq (4, 27) / -0.99922236530237_wp / - data pbch (4, 27) / 0.11102470725582_wp / - data clsq (4, 27) / -0.01577894818610_wp / - data clsh (4, 27) / 0.00175321646512_wp / - data hcount (4, 27) / 9.00000000000000_wp / - data ascale (4, 27) / 1.00000000000000_wp / - data refcovcn(4, 27) / 7.27710111777824_wp / - data refcn (4, 27) / 7.77854420648529_wp / - data refsys (4, 27) / 1 / - data alphaiw(:,4, 27) / & - & 44.7198600_wp, 43.9726200_wp, 41.9679160_wp, 36.1202890_wp, & - & 30.0864670_wp, 24.9191710_wp, 20.7437800_wp, 17.4226860_wp, & - & 14.7811930_wp, 12.6668970_wp, 10.9594050_wp, 9.5668070_wp, & - & 7.4655900_wp, 5.9866860_wp, 4.9103160_wp, 4.1038230_wp, & - & 3.4842290_wp, 2.4429010_wp, 1.8145610_wp, 1.1222760_wp, & - & 0.7664210_wp, 0.3762730_wp, 0.2239990_wp / - data refn(27) / 4 / -! REF Ni - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 28) / 0.00000000000000_wp / - data refh (1, 28) / 0.00000000000000_wp / - data gffq (1, 28) / 0.00000000000000_wp / - data gffh (1, 28) / 0.00000000000000_wp / - data dftq (1, 28) / 0.00000000000000_wp / - data dfth (1, 28) / 0.00000000000000_wp / - data pbcq (1, 28) / 0.00000000000000_wp / - data pbch (1, 28) / 0.00000000000000_wp / - data clsq (1, 28) / 0.00000000000000_wp / - data clsh (1, 28) / 0.00000000000000_wp / - data hcount (1, 28) / 0.00000000000000_wp / - data ascale (1, 28) / 1.00000000000000_wp / - data refcovcn(1, 28) / 0.00000000000000_wp / - data refcn (1, 28) / 0.00000000000000_wp / - data refsys (1, 28) / 1 / - data alphaiw(:,1, 28) / & - & 65.1471670_wp, 59.7497700_wp, 48.4286590_wp, 28.5849020_wp, & - & 17.8269450_wp, 12.1955640_wp, 8.9866060_wp, 6.9942690_wp, & - & 5.6675310_wp, 4.7335770_wp, 4.0463770_wp, 3.5223700_wp, & - & 2.7801490_wp, 2.2820840_wp, 1.9256220_wp, 1.6580700_wp, & - & 1.4498280_wp, 1.0871500_wp, 0.8537840_wp, 0.5733100_wp, & - & 0.4140840_wp, 0.2208130_wp, 0.1373770_wp / -! REF NiH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 28) / -0.02893652143275_wp / - data refh (2, 28) / 0.01446826083399_wp / - data gffq (2, 28) / 0.09850839901243_wp / - data gffh (2, 28) / -0.04925419950621_wp / - data dftq (2, 28) / 0.27996500000000_wp / - data dfth (2, 28) / -0.13998200000000_wp / - data pbcq (2, 28) / -0.02893652143275_wp / - data pbch (2, 28) / 0.01446826083399_wp / - data clsq (2, 28) / 0.09850839901243_wp / - data clsh (2, 28) / -0.04925419950621_wp / - data hcount (2, 28) / 2.00000000000000_wp / - data ascale (2, 28) / 1.00000000000000_wp / - data refcovcn(2, 28) / 1.68368353980441_wp / - data refcn (2, 28) / 1.79373527663037_wp / - data refsys (2, 28) / 1 / - data alphaiw(:,2, 28) / & - & 33.2010460_wp, 31.9092910_wp, 29.3670970_wp, 23.1912300_wp, & - & 17.8686070_wp, 13.9453180_wp, 11.1368280_wp, 9.1041990_wp, & - & 7.5992180_wp, 6.4570670_wp, 5.5699260_wp, 4.8664170_wp, & - & 3.8320980_wp, 3.1174810_wp, 2.6000250_wp, 2.2111480_wp, & - & 1.9099840_wp, 1.3937010_wp, 1.0709720_wp, 0.6975870_wp, & - & 0.4941560_wp, 0.2566390_wp, 0.1576070_wp / -! REF NiH8 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 28) / -1.41046704877362_wp / - data refh (3, 28) / 0.17630838109670_wp / - data gffq (3, 28) / 0.02948298358915_wp / - data gffh (3, 28) / -0.00368537294864_wp / - data dftq (3, 28) / -0.01765800000000_wp / - data dfth (3, 28) / 0.00222650000000_wp / - data pbcq (3, 28) / -1.41046704877362_wp / - data pbch (3, 28) / 0.17630838109670_wp / - data clsq (3, 28) / 0.02948298358915_wp / - data clsh (3, 28) / -0.00368537294864_wp / - data hcount (3, 28) / 8.00000000000000_wp / - data ascale (3, 28) / 1.00000000000000_wp / - data refcovcn(3, 28) / 6.15501721386632_wp / - data refcn (3, 28) / 6.54584816193237_wp / - data refsys (3, 28) / 1 / - data alphaiw(:,3, 28) / & - & 43.8557940_wp, 42.9928330_wp, 40.7502500_wp, 34.4926310_wp, & - & 28.3244810_wp, 23.2253070_wp, 19.2045670_wp, 16.0592920_wp, & - & 13.5864050_wp, 11.6233040_wp, 10.0473580_wp, 8.7676580_wp, & - & 6.8450210_wp, 5.4965520_wp, 4.5167510_wp, 3.7830110_wp, & - & 3.2192030_wp, 2.2703070_wp, 1.6957880_wp, 1.0589930_wp, & - & 0.7288230_wp, 0.3627090_wp, 0.2177520_wp / -! REF NiH8 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 28) / -1.49873637353726_wp / - data refh (4, 28) / 0.18734204669216_wp / - data gffq (4, 28) / 0.02439689318964_wp / - data gffh (4, 28) / -0.00304961164871_wp / - data dftq (4, 28) / -0.09074300000000_wp / - data dfth (4, 28) / 0.01131500000000_wp / - data pbcq (4, 28) / -1.49873637353726_wp / - data pbch (4, 28) / 0.18734204669216_wp / - data clsq (4, 28) / 0.02439689318964_wp / - data clsh (4, 28) / -0.00304961164871_wp / - data hcount (4, 28) / 8.00000000000000_wp / - data ascale (4, 28) / 1.00000000000000_wp / - data refcovcn(4, 28) / 5.91752241519496_wp / - data refcn (4, 28) / 6.29178843690998_wp / - data refsys (4, 28) / 1 / - data alphaiw(:,4, 28) / & - & 46.9971430_wp, 45.7683980_wp, 42.6546550_wp, 34.8257600_wp, & - & 28.0599290_wp, 22.8623880_wp, 18.8881430_wp, 15.8119240_wp, & - & 13.3988200_wp, 11.4815020_wp, 9.9393620_wp, 8.6844580_wp, & - & 6.7937410_wp, 5.4634420_wp, 4.4945350_wp, 3.7676420_wp, & - & 3.2083130_wp, 2.2653470_wp, 1.6933670_wp, 1.0583620_wp, & - & 0.7286770_wp, 0.3627700_wp, 0.2178100_wp / - data refn(28) / 4 / -! REF Cu - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 29) / -0.00000000000000_wp / - data refh (1, 29) / 0.00000000000000_wp / - data gffq (1, 29) / 0.00000000000000_wp / - data gffh (1, 29) / 0.00000000000000_wp / - data dftq (1, 29) / -0.00000000000000_wp / - data dfth (1, 29) / 0.00000000000000_wp / - data pbcq (1, 29) / -0.00000000000000_wp / - data pbch (1, 29) / 0.00000000000000_wp / - data clsq (1, 29) / 0.00000000000000_wp / - data clsh (1, 29) / 0.00000000000000_wp / - data hcount (1, 29) / 0.00000000000000_wp / - data ascale (1, 29) / 1.00000000000000_wp / - data refcovcn(1, 29) / 0.00000000000000_wp / - data refcn (1, 29) / 0.00000000000000_wp / - data refsys (1, 29) / 1 / - data alphaiw(:,1, 29) / & - & 51.7659850_wp, 46.4291690_wp, 36.0204980_wp, 20.5952700_wp, & - & 13.2155350_wp, 9.4590740_wp, 7.2960120_wp, 5.9145750_wp, & - & 4.9593020_wp, 4.2583130_wp, 3.7208220_wp, 3.2950100_wp, & - & 2.6629290_wp, 2.2171860_wp, 1.8871890_wp, 1.6338740_wp, & - & 1.4337810_wp, 1.0804860_wp, 0.8509580_wp, 0.5739100_wp, & - & 0.4162210_wp, 0.2239360_wp, 0.1401690_wp / -! REF CuH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 29) / 0.17543548739457_wp / - data refh (2, 29) / -0.17543548739456_wp / - data gffq (2, 29) / 0.05450628884215_wp / - data gffh (2, 29) / -0.05450628884215_wp / - data dftq (2, 29) / 0.10146900000000_wp / - data dfth (2, 29) / -0.10146900000000_wp / - data pbcq (2, 29) / 0.17543548739457_wp / - data pbch (2, 29) / -0.17543548739456_wp / - data clsq (2, 29) / 0.05450628884215_wp / - data clsh (2, 29) / -0.05450628884215_wp / - data hcount (2, 29) / 1.00000000000000_wp / - data ascale (2, 29) / 1.00000000000000_wp / - data refcovcn(2, 29) / 0.89816244646957_wp / - data refcn (2, 29) / 0.95762492307496_wp / - data refsys (2, 29) / 1 / - data alphaiw(:,2, 29) / & - & 32.2640590_wp, 30.7643190_wp, 27.3346460_wp, 19.9931860_wp, & - & 14.6605450_wp, 11.1745880_wp, 8.8578670_wp, 7.2504740_wp, & - & 6.0856020_wp, 5.2091410_wp, 4.5290430_wp, 3.9879440_wp, & - & 3.1856560_wp, 2.6238350_wp, 2.2117070_wp, 1.8983580_wp, & - & 1.6531670_wp, 1.2266060_wp, 0.9549290_wp, 0.6340400_wp, & - & 0.4552650_wp, 0.2415160_wp, 0.1500870_wp / - data refn(29) / 2 / -! REF Zn - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 30) / 0.0_wp / - data refh (1, 30) / 0.00000000000000_wp / - data gffq (1, 30) / 0.00000000000000_wp / - data gffh (1, 30) / 0.00000000000000_wp / - data dftq (1, 30) / 0.0_wp / - data dfth (1, 30) / 0.00000000000000_wp / - data pbcq (1, 30) / 0.0_wp / - data pbch (1, 30) / 0.00000000000000_wp / - data clsq (1, 30) / 0.00000000000000_wp / - data clsh (1, 30) / 0.00000000000000_wp / - data hcount (1, 30) / 0.00000000000000_wp / - data ascale (1, 30) / 1.00000000000000_wp / - data refcovcn(1, 30) / 0.00000000000000_wp / - data refcn (1, 30) / 0.00000000000000_wp / - data refsys (1, 30) / 1 / - data alphaiw(:,1, 30) / & - & 44.8764280_wp, 42.4015380_wp, 36.5011020_wp, 24.0580460_wp, & - & 15.9961690_wp, 11.3275720_wp, 8.5125980_wp, 6.7050110_wp, & - & 5.4750510_wp, 4.5962800_wp, 3.9426060_wp, 3.4399690_wp, & - & 2.7216070_wp, 2.2355020_wp, 1.8860970_wp, 1.6235520_wp, & - & 1.4194560_wp, 1.0657210_wp, 0.8398960_wp, 0.5698780_wp, & - & 0.4161790_wp, 0.2271770_wp, 0.1438000_wp / -! REF ZnH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 30) / 0.22218813020625_wp / - data refh (2, 30) / -0.11109406510313_wp / - data gffq (2, 30) / 0.25796918840353_wp / - data gffh (2, 30) / -0.12898459420177_wp / - data dftq (2, 30) / 0.33446100000000_wp / - data dfth (2, 30) / -0.16722700000000_wp / - data pbcq (2, 30) / 0.22218813020625_wp / - data pbch (2, 30) / -0.11109406510313_wp / - data clsq (2, 30) / 0.25796918840353_wp / - data clsh (2, 30) / -0.12898459420177_wp / - data hcount (2, 30) / 2.00000000000000_wp / - data ascale (2, 30) / 1.00000000000000_wp / - data refcovcn(2, 30) / 1.75336283145604_wp / - data refcn (2, 30) / 1.94189578186459_wp / - data refsys (2, 30) / 1 / - data alphaiw(:,2, 30) / & - & 29.2304490_wp, 28.6434220_wp, 27.0389880_wp, 22.2870810_wp, & - & 17.5546960_wp, 13.8059590_wp, 11.0322270_wp, 8.9976380_wp, & - & 7.4858160_wp, 6.3399040_wp, 5.4528720_wp, 4.7523760_wp, & - & 3.7286630_wp, 3.0264940_wp, 2.5210460_wp, 2.1430610_wp, & - & 1.8515770_wp, 1.3547510_wp, 1.0459910_wp, 0.6893360_wp, & - & 0.4939420_wp, 0.2624940_wp, 0.1638640_wp / - data refn(30) / 2 / -! REF Ga - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 31) / -0.00000000000001_wp / - data refh (1, 31) / 0.00000000000000_wp / - data gffq (1, 31) / 0.00000000000000_wp / - data gffh (1, 31) / 0.00000000000000_wp / - data dftq (1, 31) / -0.00000000000001_wp / - data dfth (1, 31) / 0.00000000000000_wp / - data pbcq (1, 31) / -0.00000000000001_wp / - data pbch (1, 31) / 0.00000000000000_wp / - data clsq (1, 31) / 0.00000000000000_wp / - data clsh (1, 31) / 0.00000000000000_wp / - data hcount (1, 31) / 0.00000000000000_wp / - data ascale (1, 31) / 1.00000000000000_wp / - data refcovcn(1, 31) / 0.00000000000000_wp / - data refcn (1, 31) / 0.00000000000000_wp / - data refsys (1, 31) / 1 / - data alphaiw(:,1, 31) / & - & 56.2798430_wp, 51.9167870_wp, 43.2310870_wp, 28.1416200_wp, & - & 18.8462820_wp, 13.2994650_wp, 9.8600450_wp, 7.6193980_wp, & - & 6.0894620_wp, 5.0007640_wp, 4.1981820_wp, 3.5884760_wp, & - & 2.7347440_wp, 2.1738840_wp, 1.7818110_wp, 1.4944090_wp, & - & 1.2758120_wp, 0.9086190_wp, 0.6839730_wp, 0.4300690_wp, & - & 0.2959040_wp, 0.1458990_wp, 0.0867970_wp / -! REF GaH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 31) / 0.30692560016815_wp / - data refh (2, 31) / -0.30692560016815_wp / - data gffq (2, 31) / 0.02870304944818_wp / - data gffh (2, 31) / -0.02870304944818_wp / - data dftq (2, 31) / 0.04558400000000_wp / - data dfth (2, 31) / -0.04558400000000_wp / - data pbcq (2, 31) / 0.30692560016815_wp / - data pbch (2, 31) / -0.30692560016815_wp / - data clsq (2, 31) / 0.02870304944818_wp / - data clsh (2, 31) / -0.02870304944818_wp / - data hcount (2, 31) / 1.00000000000000_wp / - data ascale (2, 31) / 1.00000000000000_wp / - data refcovcn(2, 31) / 0.88820287155353_wp / - data refcn (2, 31) / 0.96005556460526_wp / - data refsys (2, 31) / 1 / - data alphaiw(:,2, 31) / & - & 53.3046110_wp, 49.9067250_wp, 42.6926500_wp, 29.2253470_wp, & - & 20.4243950_wp, 14.8882280_wp, 11.2916180_wp, 8.8592270_wp, & - & 7.1500550_wp, 5.9073300_wp, 4.9763880_wp, 4.2607350_wp, & - & 3.2471250_wp, 2.5751450_wp, 2.1036730_wp, 1.7579590_wp, & - & 1.4954520_wp, 1.0567390_wp, 0.7907280_wp, 0.4933050_wp, & - & 0.3378040_wp, 0.1654770_wp, 0.0980990_wp / -! REF GaH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 31) / 0.25583231781832_wp / - data refh (3, 31) / -0.12791615890916_wp / - data gffq (3, 31) / 0.04511416923234_wp / - data gffh (3, 31) / -0.02255708461617_wp / - data dftq (3, 31) / 0.23997400000000_wp / - data dfth (3, 31) / -0.11998000000000_wp / - data pbcq (3, 31) / 0.25583231781832_wp / - data pbch (3, 31) / -0.12791615890916_wp / - data clsq (3, 31) / 0.04511416923234_wp / - data clsh (3, 31) / -0.02255708461617_wp / - data hcount (3, 31) / 2.00000000000000_wp / - data ascale (3, 31) / 1.00000000000000_wp / - data refcovcn(3, 31) / 1.78721228422408_wp / - data refcn (3, 31) / 1.93153571165990_wp / - data refsys (3, 31) / 1 / - data alphaiw(:,3, 31) / & - & 40.6953470_wp, 38.6598060_wp, 34.9271010_wp, 27.0292080_wp, & - & 20.5104160_wp, 15.7311360_wp, 12.3171900_wp, 9.8626390_wp, & - & 8.0655210_wp, 6.7210170_wp, 5.6931530_wp, 4.8912630_wp, & - & 3.7391050_wp, 2.9659310_wp, 2.4200560_wp, 2.0186870_wp, & - & 1.7137410_wp, 1.2049770_wp, 0.8979620_wp, 0.5570650_wp, & - & 0.3801550_wp, 0.1853670_wp, 0.1096290_wp / - data refn(31) / 3 / -! REF Ge - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 32) / -0.00000000000001_wp / - data refh (1, 32) / 0.00000000000000_wp / - data gffq (1, 32) / 0.00000000000000_wp / - data gffh (1, 32) / 0.00000000000000_wp / - data dftq (1, 32) / -0.00000000000001_wp / - data dfth (1, 32) / 0.00000000000000_wp / - data pbcq (1, 32) / -0.00000000000001_wp / - data pbch (1, 32) / 0.00000000000000_wp / - data clsq (1, 32) / 0.00000000000000_wp / - data clsh (1, 32) / 0.00000000000000_wp / - data hcount (1, 32) / 0.00000000000000_wp / - data ascale (1, 32) / 1.00000000000000_wp / - data refcovcn(1, 32) / 0.00000000000000_wp / - data refcn (1, 32) / 0.00000000000000_wp / - data refsys (1, 32) / 1 / - data alphaiw(:,1, 32) / & - & 41.6184280_wp, 39.9833160_wp, 35.9872960_wp, 26.6103970_wp, & - & 19.2286830_wp, 14.1743150_wp, 10.7638470_wp, 8.4179500_wp, & - & 6.7587960_wp, 5.5514820_wp, 4.6493180_wp, 3.9588270_wp, & - & 2.9887560_wp, 2.3535080_wp, 1.9131390_wp, 1.5937360_wp, & - & 1.3534810_wp, 0.9566170_wp, 0.7184900_wp, 0.4529630_wp, & - & 0.3132500_wp, 0.1561230_wp, 0.0935260_wp / -! REF GeH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 32) / 0.15565415588149_wp / - data refh (2, 32) / -0.15565415588148_wp / - data gffq (2, 32) / 0.00938786608492_wp / - data gffh (2, 32) / -0.00938786608492_wp / - data dftq (2, 32) / 0.11484500000000_wp / - data dfth (2, 32) / -0.11484500000000_wp / - data pbcq (2, 32) / 0.15565415588149_wp / - data pbch (2, 32) / -0.15565415588148_wp / - data clsq (2, 32) / 0.00938786608492_wp / - data clsh (2, 32) / -0.00938786608492_wp / - data hcount (2, 32) / 1.00000000000000_wp / - data ascale (2, 32) / 1.00000000000000_wp / - data refcovcn(2, 32) / 0.89941149965103_wp / - data refcn (2, 32) / 0.94335166609313_wp / - data refsys (2, 32) / 1 / - data alphaiw(:,2, 32) / & - & 40.4520440_wp, 39.0264160_wp, 35.5809840_wp, 27.3666530_wp, & - & 20.5342330_wp, 15.5791490_wp, 12.0769830_wp, 9.5821540_wp, & - & 7.7708270_wp, 6.4264770_wp, 5.4066710_wp, 4.6170600_wp, & - & 3.4943900_wp, 2.7511970_wp, 2.2328710_wp, 1.8558220_wp, & - & 1.5719620_wp, 1.1037790_wp, 0.8243160_wp, 0.5154070_wp, & - & 0.3545620_wp, 0.1754620_wp, 0.1047250_wp / -! REF GeH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 32) / 0.19489066026694_wp / - data refh (3, 32) / -0.09744533013347_wp / - data gffq (3, 32) / -0.00592798448224_wp / - data gffh (3, 32) / 0.00296399224112_wp / - data dftq (3, 32) / 0.06815900000000_wp / - data dfth (3, 32) / -0.03407600000000_wp / - data pbcq (3, 32) / 0.19489066026694_wp / - data pbch (3, 32) / -0.09744533013347_wp / - data clsq (3, 32) / -0.00592798448224_wp / - data clsh (3, 32) / 0.00296399224112_wp / - data hcount (3, 32) / 2.00000000000000_wp / - data ascale (3, 32) / 1.00000000000000_wp / - data refcovcn(3, 32) / 1.85525243419195_wp / - data refcn (3, 32) / 1.94465170362984_wp / - data refsys (3, 32) / 1 / - data alphaiw(:,3, 32) / & - & 40.4418220_wp, 39.2545360_wp, 36.2478860_wp, 28.6222220_wp, & - & 21.9792320_wp, 16.9925560_wp, 13.3626540_wp, 10.7138950_wp, & - & 8.7539710_wp, 7.2776830_wp, 6.1448790_wp, 5.2599430_wp, & - & 3.9900180_wp, 3.1421830_wp, 2.5480020_wp, 2.1146930_wp, & - & 1.7881720_wp, 1.2499950_wp, 0.9298180_wp, 0.5780120_wp, & - & 0.3961690_wp, 0.1950880_wp, 0.1161420_wp / -! REF GeH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 32) / 0.07796365954686_wp / - data refh (4, 32) / -0.02598788651562_wp / - data gffq (4, 32) / -0.03161585463110_wp / - data gffh (4, 32) / 0.01053861821037_wp / - data dftq (4, 32) / 0.15846000000000_wp / - data dfth (4, 32) / -0.05282400000000_wp / - data pbcq (4, 32) / 0.07796365954686_wp / - data pbch (4, 32) / -0.02598788651562_wp / - data clsq (4, 32) / -0.03161585463110_wp / - data clsh (4, 32) / 0.01053861821037_wp / - data hcount (4, 32) / 3.00000000000000_wp / - data ascale (4, 32) / 1.00000000000000_wp / - data refcovcn(4, 32) / 2.78448725734282_wp / - data refcn (4, 32) / 2.91863046426809_wp / - data refsys (4, 32) / 1 / - data alphaiw(:,4, 32) / & - & 37.6716300_wp, 36.8525860_wp, 34.6926590_wp, 28.6826580_wp, & - & 22.8485090_wp, 18.1179570_wp, 14.4936950_wp, 11.7568160_wp, & - & 9.6831810_wp, 8.0946770_wp, 6.8606380_wp, 5.8877070_wp, & - & 4.4784020_wp, 3.5295510_wp, 2.8613170_wp, 2.3726930_wp, & - & 2.0040290_wp, 1.3963730_wp, 1.0356150_wp, 0.6409590_wp, & - & 0.4381220_wp, 0.2150380_wp, 0.1278320_wp / -! REF GeH4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (5, 32) / 0.08330185602026_wp / - data refh (5, 32) / -0.02082546400506_wp / - data gffq (5, 32) / -0.06445558548675_wp / - data gffh (5, 32) / 0.01611389637169_wp / - data dftq (5, 32) / 0.22355800000000_wp / - data dfth (5, 32) / -0.05588500000000_wp / - data pbcq (5, 32) / 0.08330185602026_wp / - data pbch (5, 32) / -0.02082546400506_wp / - data clsq (5, 32) / -0.06445558548675_wp / - data clsh (5, 32) / 0.01611389637169_wp / - data hcount (5, 32) / 4.00000000000000_wp / - data ascale (5, 32) / 1.00000000000000_wp / - data refcovcn(5, 32) / 3.71823460680579_wp / - data refcn (5, 32) / 3.89724939850564_wp / - data refsys (5, 32) / 1 / - data alphaiw(:,5, 32) / & - & 34.9443880_wp, 34.4589550_wp, 33.0932300_wp, 28.6849650_wp, & - & 23.6815050_wp, 19.2193090_wp, 15.6074480_wp, 12.7869910_wp, & - & 10.6029230_wp, 8.9045950_wp, 7.5710690_wp, 6.5114240_wp, & - & 4.9643950_wp, 3.9154690_wp, 3.1737400_wp, 2.6301480_wp, & - & 2.2195640_wp, 1.5427250_wp, 1.1415220_wp, 0.7041370_wp, & - & 0.4803530_wp, 0.2352710_wp, 0.1397600_wp / - data refn(32) / 5 / -! REF As - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 33) / 0.00000000000000_wp / - data refh (1, 33) / 0.00000000000000_wp / - data gffq (1, 33) / 0.00000000000000_wp / - data gffh (1, 33) / 0.00000000000000_wp / - data dftq (1, 33) / 0.00000000000000_wp / - data dfth (1, 33) / 0.00000000000000_wp / - data pbcq (1, 33) / 0.00000000000000_wp / - data pbch (1, 33) / 0.00000000000000_wp / - data clsq (1, 33) / 0.00000000000000_wp / - data clsh (1, 33) / 0.00000000000000_wp / - data hcount (1, 33) / 0.00000000000000_wp / - data ascale (1, 33) / 1.00000000000000_wp / - data refcovcn(1, 33) / 0.00000000000000_wp / - data refcn (1, 33) / 0.00000000000000_wp / - data refsys (1, 33) / 1 / - data alphaiw(:,1, 33) / & - & 30.9622720_wp, 30.2682480_wp, 28.4117290_wp, 23.1419060_wp, & - & 18.0459760_wp, 14.0238200_wp, 11.0354630_wp, 8.8374630_wp, & - & 7.2065030_wp, 5.9774600_wp, 5.0352070_wp, 4.3004040_wp, & - & 3.2496190_wp, 2.5521200_wp, 2.0662400_wp, 1.7139300_wp, & - & 1.4497910_wp, 1.0172000_wp, 0.7612360_wp, 0.4798100_wp, & - & 0.3329600_wp, 0.1673800_wp, 0.1007870_wp / -! REF AsH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 33) / 0.05341421485122_wp / - data refh (2, 33) / -0.05341421485122_wp / - data gffq (2, 33) / -0.09954248086481_wp / - data gffh (2, 33) / 0.09954248086481_wp / - data dftq (2, 33) / 0.03562600000000_wp / - data dfth (2, 33) / -0.03562800000000_wp / - data pbcq (2, 33) / 0.05341421485122_wp / - data pbch (2, 33) / -0.05341421485122_wp / - data clsq (2, 33) / -0.09954248086481_wp / - data clsh (2, 33) / 0.09954248086481_wp / - data hcount (2, 33) / 1.00000000000000_wp / - data ascale (2, 33) / 1.00000000000000_wp / - data refcovcn(2, 33) / 0.96810324138508_wp / - data refcn (2, 33) / 0.98892125897221_wp / - data refsys (2, 33) / 1 / - data alphaiw(:,2, 33) / & - & 32.9857230_wp, 32.2738720_wp, 30.3903080_wp, 25.0725470_wp, & - & 19.8545550_wp, 15.6403290_wp, 12.4395230_wp, 10.0416420_wp, & - & 8.2363030_wp, 6.8602630_wp, 5.7958010_wp, 4.9597520_wp, & - & 3.7548970_wp, 2.9491190_wp, 2.3851990_wp, 1.9752150_wp, & - & 1.6674560_wp, 1.1635310_wp, 0.8662610_wp, 0.5416150_wp, & - & 0.3738430_wp, 0.1866530_wp, 0.1120540_wp / -! REF AsH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 33) / 0.08123466402805_wp / - data refh (3, 33) / -0.04061733201402_wp / - data gffq (3, 33) / -0.11896736577051_wp / - data gffh (3, 33) / 0.05948368288525_wp / - data dftq (3, 33) / 0.05560200000000_wp / - data dfth (3, 33) / -0.02779700000000_wp / - data pbcq (3, 33) / 0.08123466402805_wp / - data pbch (3, 33) / -0.04061733201402_wp / - data clsq (3, 33) / -0.11896736577051_wp / - data clsh (3, 33) / 0.05948368288525_wp / - data hcount (3, 33) / 2.00000000000000_wp / - data ascale (3, 33) / 1.00000000000000_wp / - data refcovcn(3, 33) / 1.93762986034873_wp / - data refcn (3, 33) / 1.97932099000612_wp / - data refsys (3, 33) / 1 / - data alphaiw(:,3, 33) / & - & 34.5403260_wp, 33.8506380_wp, 32.0374310_wp, 26.8393630_wp, & - & 21.5730010_wp, 17.1996430_wp, 13.8049410_wp, 11.2190870_wp, & - & 9.2473150_wp, 7.7296440_wp, 6.5466390_wp, 5.6118890_wp, & - & 4.2560500_wp, 3.3436390_wp, 2.7026150_wp, 2.2355180_wp, & - & 1.8844910_wp, 1.3096800_wp, 0.9712870_wp, 0.6035540_wp, & - & 0.4148920_wp, 0.2060850_wp, 0.1234480_wp / -! REF AsH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 33) / 0.09121599779474_wp / - data refh (4, 33) / -0.03040533259825_wp / - data gffq (4, 33) / -0.10225384717106_wp / - data gffh (4, 33) / 0.03408461572369_wp / - data dftq (4, 33) / 0.06023400000000_wp / - data dfth (4, 33) / -0.02007466666667_wp / - data pbcq (4, 33) / 0.09121599779474_wp / - data pbch (4, 33) / -0.03040533259825_wp / - data clsq (4, 33) / -0.10225384717106_wp / - data clsh (4, 33) / 0.03408461572369_wp / - data hcount (4, 33) / 3.00000000000000_wp / - data ascale (4, 33) / 1.00000000000000_wp / - data refcovcn(4, 33) / 2.90829444959119_wp / - data refcn (4, 33) / 2.97091083178345_wp / - data refsys (4, 33) / 1 / - data alphaiw(:,4, 33) / & - & 35.5626970_wp, 34.9738250_wp, 33.3553240_wp, 28.4265670_wp, & - & 23.1867600_wp, 18.6947170_wp, 15.1290090_wp, 12.3689250_wp, & - & 10.2393320_wp, 8.5855950_wp, 7.2877370_wp, 6.2567940_wp, & - & 4.7529590_wp, 3.7354930_wp, 3.0182630_wp, 2.4945970_wp, & - & 2.1006490_wp, 1.4553950_wp, 1.0760650_wp, 0.6653780_wp, & - & 0.4558740_wp, 0.2254990_wp, 0.1348450_wp / - data refn(33) / 4 / -! REF Se - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 34) / 0.00000000000001_wp / - data refh (1, 34) / 0.00000000000000_wp / - data gffq (1, 34) / 0.00000000000000_wp / - data gffh (1, 34) / 0.00000000000000_wp / - data dftq (1, 34) / 0.00000000000001_wp / - data dfth (1, 34) / 0.00000000000000_wp / - data pbcq (1, 34) / 0.00000000000001_wp / - data pbch (1, 34) / 0.00000000000000_wp / - data clsq (1, 34) / 0.00000000000000_wp / - data clsh (1, 34) / 0.00000000000000_wp / - data hcount (1, 34) / 0.00000000000000_wp / - data ascale (1, 34) / 1.00000000000000_wp / - data refcovcn(1, 34) / 0.00000000000000_wp / - data refcn (1, 34) / 0.00000000000000_wp / - data refsys (1, 34) / 1 / - data alphaiw(:,1, 34) / & - & 25.7234860_wp, 25.2967560_wp, 24.1266960_wp, 20.5754680_wp, & - & 16.8021780_wp, 13.5652820_wp, 10.9952140_wp, 9.0046390_wp, & - & 7.4667080_wp, 6.2701390_wp, 5.3290860_wp, 4.5800740_wp, & - & 3.4849480_wp, 2.7424650_wp, 2.2186000_wp, 1.8360660_wp, & - & 1.5483750_wp, 1.0775180_wp, 0.8008720_wp, 0.5007840_wp, & - & 0.3466260_wp, 0.1746160_wp, 0.1055700_wp / -! REF SeH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 34) / -0.14680263633976_wp / - data refh (2, 34) / 0.14680263633976_wp / - data gffq (2, 34) / -0.12327157100582_wp / - data gffh (2, 34) / 0.12327157100582_wp / - data dftq (2, 34) / -0.03943200000000_wp / - data dfth (2, 34) / 0.03943100000000_wp / - data pbcq (2, 34) / -0.14680263633976_wp / - data pbch (2, 34) / 0.14680263633976_wp / - data clsq (2, 34) / -0.12327157100582_wp / - data clsh (2, 34) / 0.12327157100582_wp / - data hcount (2, 34) / 1.00000000000000_wp / - data ascale (2, 34) / 1.00000000000000_wp / - data refcovcn(2, 34) / 0.92195274896170_wp / - data refcn (2, 34) / 0.99005644237283_wp / - data refsys (2, 34) / 1 / - data alphaiw(:,2, 34) / & - & 28.5144970_wp, 28.0475240_wp, 26.7740720_wp, 22.9293920_wp, & - & 18.8329680_wp, 15.2899050_wp, 12.4503800_wp, 10.2324530_wp, & - & 8.5069500_wp, 7.1570530_wp, 6.0907950_wp, 5.2391750_wp, & - & 3.9892260_wp, 3.1385090_wp, 2.5367660_wp, 2.0966900_wp, & - & 1.7654690_wp, 1.2233860_wp, 0.9054680_wp, 0.5621910_wp, & - & 0.3871530_wp, 0.1936670_wp, 0.1167080_wp / -! REF SeH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 34) / -0.30550786355706_wp / - data refh (3, 34) / 0.15275393177853_wp / - data gffq (3, 34) / -0.17535803722366_wp / - data gffh (3, 34) / 0.08767901861183_wp / - data dftq (3, 34) / -0.08485500000000_wp / - data dfth (3, 34) / 0.04243500000000_wp / - data pbcq (3, 34) / -0.30550786355706_wp / - data pbch (3, 34) / 0.15275393177853_wp / - data clsq (3, 34) / -0.17535803722366_wp / - data clsh (3, 34) / 0.08767901861183_wp / - data hcount (3, 34) / 2.00000000000000_wp / - data ascale (3, 34) / 1.00000000000000_wp / - data refcovcn(3, 34) / 1.84493749809528_wp / - data refcn (3, 34) / 1.98124719453101_wp / - data refsys (3, 34) / 1 / - data alphaiw(:,3, 34) / & - & 30.9890680_wp, 30.5032140_wp, 29.1715810_wp, 25.1156940_wp, & - & 20.7515920_wp, 16.9397500_wp, 13.8556780_wp, 11.4267060_wp, & - & 9.5242290_wp, 8.0279190_wp, 6.8410310_wp, 5.8898910_wp, & - & 4.4887500_wp, 3.5316780_wp, 2.8531070_wp, 2.3561140_wp, & - & 1.9817540_wp, 1.3689360_wp, 1.0099510_wp, 0.6236450_wp, & - & 0.4277790_wp, 0.2128400_wp, 0.1279540_wp / - data refn(34) / 3 / -! REF Br - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 35) / 0.00000000000000_wp / - data refh (1, 35) / 0.00000000000000_wp / - data gffq (1, 35) / 0.00000000000000_wp / - data gffh (1, 35) / 0.00000000000000_wp / - data dftq (1, 35) / 0.00000000000000_wp / - data dfth (1, 35) / 0.00000000000000_wp / - data pbcq (1, 35) / 0.00000000000000_wp / - data pbch (1, 35) / 0.00000000000000_wp / - data clsq (1, 35) / 0.00000000000000_wp / - data clsh (1, 35) / 0.00000000000000_wp / - data hcount (1, 35) / 0.00000000000000_wp / - data ascale (1, 35) / 1.00000000000000_wp / - data refcovcn(1, 35) / 0.00000000000000_wp / - data refcn (1, 35) / 0.00000000000000_wp / - data refsys (1, 35) / 1 / - data alphaiw(:,1, 35) / & - & 20.8160780_wp, 20.5760200_wp, 19.8987130_wp, 17.6813900_wp, & - & 15.0736970_wp, 12.6318500_wp, 10.5528970_wp, 8.8524810_wp, & - & 7.4812900_wp, 6.3774160_wp, 5.4848940_wp, 4.7581530_wp, & - & 3.6676360_wp, 2.9082370_wp, 2.3624100_wp, 1.9587510_wp, & - & 1.6526030_wp, 1.1479460_wp, 0.8506710_wp, 0.5297310_wp, & - & 0.3663790_wp, 0.1854320_wp, 0.1127450_wp / -! REF BrH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 35) / -0.26466311607527_wp / - data refh (2, 35) / 0.26466311607527_wp / - data gffq (2, 35) / -0.14490782122377_wp / - data gffh (2, 35) / 0.14490782122377_wp / - data dftq (2, 35) / -0.10565600000000_wp / - data dfth (2, 35) / 0.10565500000000_wp / - data pbcq (2, 35) / -0.26466311607527_wp / - data pbch (2, 35) / 0.26466311607527_wp / - data clsq (2, 35) / -0.14490782122377_wp / - data clsh (2, 35) / 0.14490782122377_wp / - data hcount (2, 35) / 1.00000000000000_wp / - data ascale (2, 35) / 1.00000000000000_wp / - data refcovcn(2, 35) / 0.87141367228098_wp / - data refcn (2, 35) / 0.99735391054501_wp / - data refsys (2, 35) / 1 / - data alphaiw(:,2, 35) / & - & 23.7818040_wp, 23.5043600_wp, 22.7232600_wp, 20.1781530_wp, & - & 17.1975750_wp, 14.4112140_wp, 12.0390110_wp, 10.0975330_wp, & - & 8.5309690_wp, 7.2693050_wp, 6.2490260_wp, 5.4182350_wp, & - & 4.1716820_wp, 3.3037540_wp, 2.6800190_wp, 2.2188460_wp, & - & 1.8691920_wp, 1.2933190_wp, 0.9547540_wp, 0.5906060_wp, & - & 0.4063970_wp, 0.2041110_wp, 0.1236350_wp / - data refn(35) / 2 / -! REF Kr - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 36) / -0.00000000000000_wp / - data refh (1, 36) / 0.00000000000000_wp / - data gffq (1, 36) / 0.00000000000000_wp / - data gffh (1, 36) / 0.00000000000000_wp / - data dftq (1, 36) / -0.00000000000000_wp / - data dfth (1, 36) / 0.00000000000000_wp / - data pbcq (1, 36) / -0.00000000000000_wp / - data pbch (1, 36) / 0.00000000000000_wp / - data clsq (1, 36) / 0.00000000000000_wp / - data clsh (1, 36) / 0.00000000000000_wp / - data hcount (1, 36) / 0.00000000000000_wp / - data ascale (1, 36) / 1.00000000000000_wp / - data refcovcn(1, 36) / 0.00000000000000_wp / - data refcn (1, 36) / 0.00000000000000_wp / - data refsys (1, 36) / 1 / - data alphaiw(:,1, 36) / & - & 16.8771250_wp, 16.7404080_wp, 16.3473440_wp, 14.9868570_wp, & - & 13.2465280_wp, 11.4802080_wp, 9.8697990_wp, 8.4773240_wp, & - & 7.3035050_wp, 6.3243740_wp, 5.5096050_wp, 4.8302660_wp, & - & 3.7825130_wp, 3.0313660_wp, 2.4797800_wp, 2.0653280_wp, & - & 1.7472760_wp, 1.2164410_wp, 0.9007200_wp, 0.5591630_wp, & - & 0.3861250_wp, 0.1959080_wp, 0.1197080_wp / - data refn(36) / 1 / -! REF Rb - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 37) / -0.00000000000000_wp / - data refh (1, 37) / 0.00000000000000_wp / - data gffq (1, 37) / 0.00000000000000_wp / - data gffh (1, 37) / 0.00000000000000_wp / - data dftq (1, 37) / -0.00000000000000_wp / - data dfth (1, 37) / 0.00000000000000_wp / - data pbcq (1, 37) / -0.00000000000000_wp / - data pbch (1, 37) / 0.00000000000000_wp / - data clsq (1, 37) / 0.00000000000000_wp / - data clsh (1, 37) / 0.00000000000000_wp / - data hcount (1, 37) / 0.00000000000000_wp / - data ascale (1, 37) / 1.00000000000000_wp / - data refcovcn(1, 37) / 0.00000000000000_wp / - data refcn (1, 37) / 0.00000000000000_wp / - data refsys (1, 37) / 1 / - data alphaiw(:,1, 37) / & - & 410.1570650_wp, 214.3629420_wp, 92.2189500_wp, 33.0762760_wp, & - & 19.1702550_wp, 13.6453490_wp, 10.6953320_wp, 8.8115010_wp, & - & 7.4699530_wp, 6.4487380_wp, 5.6381240_wp, 4.9766630_wp, & - & 3.9619960_wp, 3.2244460_wp, 2.6697510_wp, 2.2421050_wp, & - & 1.9059170_wp, 1.3262900_wp, 0.9698860_wp, 0.5775830_wp, & - & 0.3804570_wp, 0.1743570_wp, 0.0992380_wp / -! REF RbH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 37) / 0.38168923853998_wp / - data refh (2, 37) / -0.38168923853998_wp / - data gffq (2, 37) / 0.44852683448077_wp / - data gffh (2, 37) / -0.44852683448077_wp / - data dftq (2, 37) / 0.43412900000000_wp / - data dfth (2, 37) / -0.43413500000000_wp / - data pbcq (2, 37) / 0.38168923853998_wp / - data pbch (2, 37) / -0.38168923853998_wp / - data clsq (2, 37) / 0.44852683448077_wp / - data clsh (2, 37) / -0.44852683448077_wp / - data hcount (2, 37) / 1.00000000000000_wp / - data ascale (2, 37) / 1.00000000000000_wp / - data refcovcn(2, 37) / 0.77155167960451_wp / - data refcn (2, 37) / 0.97383869672670_wp / - data refsys (2, 37) / 1 / - data alphaiw(:,2, 37) / & - & 62.1046880_wp, 55.3737420_wp, 43.5682870_wp, 27.4983580_wp, & - & 19.5497690_wp, 15.0663500_wp, 12.1785660_wp, 10.1413920_wp, & - & 8.6158260_wp, 7.4268580_wp, 6.4740940_wp, 5.6949060_wp, & - & 4.5031460_wp, 3.6435490_wp, 3.0024770_wp, 2.5119750_wp, & - & 2.1288570_wp, 1.4737190_wp, 1.0743370_wp, 0.6377080_wp, & - & 0.4194260_wp, 0.1919380_wp, 0.1091900_wp / -! REF Rb4Cl4 - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 37) / 0.61945426066521_wp / - data refh (3, 37) / -0.61945426066521_wp / - data gffq (3, 37) / 0.56600000000000_wp / - data gffh (3, 37) / -0.56600000000000_wp / - data dftq (3, 37) / 0.61945426066521_wp / - data dfth (3, 37) / -0.61945426066521_wp / - data pbcq (3, 37) / 0.41600000000000_wp / - data pbch (3, 37) / -0.41600000000000_wp / - data clsq (3, 37) / 0.41600000000000_wp / - data clsh (3, 37) / -0.41600000000000_wp / - data hcount (3, 37) / 4.00000000000000_wp / - data ascale (3, 37) / 0.25000000000000_wp / - data refcovcn(3, 37) / 12.39000000000000_wp / - data refcn (3, 37) / 14.53800000000000_wp / - data refsys (3, 37) / 17 / - data alphaiw(:,3, 37) / & - & 126.6310029_wp, 125.1559058_wp, 121.0742788_wp, 108.3482901_wp, & - & 94.1247762_wp, 81.0337905_wp, 69.7439741_wp, 60.2269348_wp, & - & 52.2628997_wp, 45.6040488_wp, 40.0235464_wp, 35.3278801_wp, & - & 27.9808202_wp, 22.6114560_wp, 18.5992009_wp, 15.5379934_wp, & - & 13.1579386_wp, 9.1200087_wp, 6.6812408_wp, 4.0309298_wp, & - & 2.7053916_wp, 1.3052810_wp, 0.7781749_wp / - data refn(37) / 3 / -! REF Sr - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 38) / -0.00000000000000_wp / - data refh (1, 38) / 0.00000000000000_wp / - data gffq (1, 38) / 0.00000000000000_wp / - data gffh (1, 38) / 0.00000000000000_wp / - data dftq (1, 38) / -0.00000000000000_wp / - data dfth (1, 38) / 0.00000000000000_wp / - data pbcq (1, 38) / -0.00000000000000_wp / - data pbch (1, 38) / 0.00000000000000_wp / - data clsq (1, 38) / 0.00000000000000_wp / - data clsh (1, 38) / 0.00000000000000_wp / - data hcount (1, 38) / 0.00000000000000_wp / - data ascale (1, 38) / 1.00000000000000_wp / - data refcovcn(1, 38) / 0.00000000000000_wp / - data refcn (1, 38) / 0.00000000000000_wp / - data refsys (1, 38) / 1 / - data alphaiw(:,1, 38) / & - & 207.0959830_wp, 167.4062640_wp, 107.5395190_wp, 46.8864590_wp, & - & 26.2027860_wp, 17.4151700_wp, 12.8603380_wp, 10.1317340_wp, & - & 8.3169810_wp, 7.0156000_wp, 6.0305450_wp, 5.2554110_wp, & - & 4.1095420_wp, 3.3041900_wp, 2.7115560_wp, 2.2617260_wp, & - & 1.9123040_wp, 1.3185610_wp, 0.9589950_wp, 0.5679990_wp, & - & 0.3733060_wp, 0.1708320_wp, 0.0972390_wp / -! REF SrH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 38) / 0.35645143561998_wp / - data refh (2, 38) / -0.35645143561998_wp / - data gffq (2, 38) / 0.42643340166796_wp / - data gffh (2, 38) / -0.42643340166796_wp / - data dftq (2, 38) / 0.33280500000000_wp / - data dfth (2, 38) / -0.33280600000000_wp / - data pbcq (2, 38) / 0.35645143561998_wp / - data pbch (2, 38) / -0.35645143561998_wp / - data clsq (2, 38) / 0.42643340166796_wp / - data clsh (2, 38) / -0.42643340166796_wp / - data hcount (2, 38) / 1.00000000000000_wp / - data ascale (2, 38) / 1.00000000000000_wp / - data refcovcn(2, 38) / 0.79294768050705_wp / - data refcn (2, 38) / 0.98009983712321_wp / - data refsys (2, 38) / 1 / - data alphaiw(:,2, 38) / & - & 203.7569620_wp, 136.2520380_wp, 79.3342830_wp, 39.0709150_wp, & - & 24.8495540_wp, 17.8598820_wp, 13.7760240_wp, 11.1115300_wp, & - & 9.2347870_wp, 7.8382880_wp, 6.7567000_wp, 5.8938450_wp, & - & 4.6058940_wp, 3.6968050_wp, 3.0281860_wp, 2.5217330_wp, & - & 2.1292640_wp, 1.4647060_wp, 1.0638290_wp, 0.6292740_wp, & - & 0.4133770_wp, 0.1891240_wp, 0.1076560_wp / -! REF SrH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 38) / 0.49180081018397_wp / - data refh (3, 38) / -0.24590040509199_wp / - data gffq (3, 38) / 0.64902814271780_wp / - data gffh (3, 38) / -0.32451407135890_wp / - data dftq (3, 38) / 0.72209300000000_wp / - data dfth (3, 38) / -0.36105100000000_wp / - data pbcq (3, 38) / 0.49180081018397_wp / - data pbch (3, 38) / -0.24590040509199_wp / - data clsq (3, 38) / 0.64902814271780_wp / - data clsh (3, 38) / -0.32451407135890_wp / - data hcount (3, 38) / 2.00000000000000_wp / - data ascale (3, 38) / 1.00000000000000_wp / - data refcovcn(3, 38) / 1.54805734413866_wp / - data refcn (3, 38) / 1.91434965086468_wp / - data refsys (3, 38) / 1 / - data alphaiw(:,3, 38) / & - & 56.7366690_wp, 53.8312150_wp, 47.2695200_wp, 33.9461020_wp, & - & 24.8182410_wp, 18.9521460_wp, 15.0374310_wp, 12.2916810_wp, & - & 10.2772390_wp, 8.7433090_wp, 7.5399850_wp, 6.5735100_wp, & - & 5.1255840_wp, 4.1035260_wp, 3.3535750_wp, 2.7871740_wp, & - & 2.3494990_wp, 1.6113550_wp, 1.1681150_wp, 0.6895060_wp, & - & 0.4524650_wp, 0.2067690_wp, 0.1176430_wp / -! REF Sr4O4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 38) / 0.58944749671323 / - data refh (4, 38) / -0.58944749671323 / - data gffq (4, 38) / 0.84300000000000 / - data gffh (4, 38) / -0.84300000000000 / - data dftq (4, 38) / 0.58944749671323 / - data dfth (4, 38) / -0.58944749671323 / - data pbcq (4, 38) / 0.51400000000000 / - data pbch (4, 38) / -0.51400000000000 / - data clsq (4, 38) / 0.51400000000000 / - data clsh (4, 38) / -0.51400000000000 / - data hcount (4, 38) / 4.00000000000000 / - data ascale (4, 38) / 0.25000000000000 / - data refcovcn(4, 38) / 15.12100000000000 / - data refcn (4, 38) / 18.12500000000000 / - data refsys (4, 38) / 9 / - data alphaiw(:,4, 38) / & - & 116.4505849_wp, 114.1968844_wp, 108.2963555_wp, 92.1203844_wp, & - & 76.7209726_wp, 64.3033634_wp, 54.5977463_wp, 46.9458079_wp, & - & 40.8022639_wp, 35.7806868_wp, 31.6136150_wp, 28.1128216_wp, & - & 22.5997820_wp, 18.5077567_wp, 15.3957648_wp, 12.9813495_wp, & - & 11.0757782_wp, 7.7757352_wp, 5.7345816_wp, 3.4676638_wp, & - & 2.3132969_wp, 1.0842547_wp, 0.6262415_wp / - data refn(38) / 4 / -! REF Y - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 39) / -0.00000000016424_wp / - data refh (1, 39) / 0.00000000000000_wp / - data gffq (1, 39) / 0.00000000000000_wp / - data gffh (1, 39) / 0.00000000000000_wp / - data dftq (1, 39) / -0.00000000016424_wp / - data dfth (1, 39) / 0.00000000000000_wp / - data pbcq (1, 39) / -0.00000000016424_wp / - data pbch (1, 39) / 0.00000000000000_wp / - data clsq (1, 39) / 0.00000000000000_wp / - data clsh (1, 39) / 0.00000000000000_wp / - data hcount (1, 39) / 0.00000000000000_wp / - data ascale (1, 39) / 1.00000000000000_wp / - data refcovcn(1, 39) / 0.00000000000000_wp / - data refcn (1, 39) / 0.00000000000000_wp / - data refsys (1, 39) / 1 / - data alphaiw(:,1, 39) / & - & 156.5816530_wp, 133.4096570_wp, 94.6810390_wp, 47.1887390_wp, & - & 27.8621270_wp, 18.8348770_wp, 13.9092620_wp, 10.8900460_wp, & - & 8.8730220_wp, 7.4352670_wp, 6.3585500_wp, 5.5211390_wp, & - & 4.3014730_wp, 3.4566600_wp, 2.8399260_wp, 2.3734080_wp, & - & 2.0112610_wp, 1.3945770_wp, 1.0190510_wp, 0.6075350_wp, & - & 0.4008910_wp, 0.1843540_wp, 0.1051420_wp / -! REF YH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 39) / 0.24428414680300_wp / - data refh (2, 39) / -0.12214207340151_wp / - data gffq (2, 39) / 0.57618546114280_wp / - data gffh (2, 39) / -0.28809273057140_wp / - data dftq (2, 39) / 0.52663000000000_wp / - data dfth (2, 39) / -0.26330900000000_wp / - data pbcq (2, 39) / 0.24428414680300_wp / - data pbch (2, 39) / -0.12214207340151_wp / - data clsq (2, 39) / 0.57618546114280_wp / - data clsh (2, 39) / -0.28809273057140_wp / - data hcount (2, 39) / 2.00000000000000_wp / - data ascale (2, 39) / 1.00000000000000_wp / - data refcovcn(2, 39) / 1.61670701598223_wp / - data refcn (2, 39) / 1.91534612543569_wp / - data refsys (2, 39) / 1 / - data alphaiw(:,2, 39) / & - & 126.8052320_wp, 88.7747170_wp, 64.1464690_wp, 40.2998810_wp, & - & 28.2499780_wp, 21.0643660_wp, 16.4186290_wp, 13.2334170_wp, & - & 10.9441490_wp, 9.2339520_wp, 7.9151340_wp, 6.8713270_wp, & - & 5.3330370_wp, 4.2636390_wp, 3.4855460_wp, 2.9002550_wp, & - & 2.4485960_wp, 1.6861640_wp, 1.2266060_wp, 0.7275190_wp, & - & 0.4787640_wp, 0.2194880_wp, 0.1250190_wp / -! REF YH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 39) / 0.57366289721017_wp / - data refh (3, 39) / -0.19122096573671_wp / - data gffq (3, 39) / 0.72312847632101_wp / - data gffh (3, 39) / -0.24104282544034_wp / - data dftq (3, 39) / 0.82670000000000_wp / - data dfth (3, 39) / -0.27556766666667_wp / - data pbcq (3, 39) / 0.57366289721017_wp / - data pbch (3, 39) / -0.19122096573671_wp / - data clsq (3, 39) / 0.72312847632101_wp / - data clsh (3, 39) / -0.24104282544034_wp / - data hcount (3, 39) / 3.00000000000000_wp / - data ascale (3, 39) / 1.00000000000000_wp / - data refcovcn(3, 39) / 2.43996146811665_wp / - data refcn (3, 39) / 2.89028721234797_wp / - data refsys (3, 39) / 1 / - data alphaiw(:,3, 39) / & - & 51.9455750_wp, 50.4162010_wp, 46.5373240_wp, 36.6790590_wp, & - & 28.1986330_wp, 21.9785510_wp, 17.5295770_wp, 14.3039920_wp, & - & 11.9077650_wp, 10.0810740_wp, 8.6547010_wp, 7.5170970_wp, & - & 5.8310100_wp, 4.6555680_wp, 3.8004240_wp, 3.1579800_wp, & - & 2.6630160_wp, 1.8296590_wp, 1.3289880_wp, 0.7868860_wp, & - & 0.5173750_wp, 0.2369610_wp, 0.1349160_wp / - data refn(39) / 3 / -! REF Zr - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 40) / -0.00000000032846_wp / - data refh (1, 40) / 0.00000000000000_wp / - data gffq (1, 40) / 0.00000000000000_wp / - data gffh (1, 40) / 0.00000000000000_wp / - data dftq (1, 40) / -0.00000000032846_wp / - data dfth (1, 40) / 0.00000000000000_wp / - data pbcq (1, 40) / -0.00000000032846_wp / - data pbch (1, 40) / 0.00000000000000_wp / - data clsq (1, 40) / 0.00000000000000_wp / - data clsh (1, 40) / 0.00000000000000_wp / - data hcount (1, 40) / 0.00000000000000_wp / - data ascale (1, 40) / 1.00000000000000_wp / - data refcovcn(1, 40) / 0.00000000000000_wp / - data refcn (1, 40) / 0.00000000000000_wp / - data refsys (1, 40) / 1 / - data alphaiw(:,1, 40) / & - & 129.1649250_wp, 112.9115260_wp, 84.2744150_wp, 45.2123570_wp, & - & 27.6899320_wp, 19.0856380_wp, 14.2390790_wp, 11.2024000_wp, & - & 9.1447760_wp, 7.6666660_wp, 6.5563690_wp, 5.6928180_wp, & - & 4.4382110_wp, 3.5726300_wp, 2.9422010_wp, 2.4654780_wp, & - & 2.0949780_wp, 1.4616900_wp, 1.0734540_wp, 0.6444360_wp, & - & 0.4270850_wp, 0.1974770_wp, 0.1128890_wp / -! REF ZrH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 40) / 0.23434724050528_wp / - data refh (2, 40) / -0.11717362032611_wp / - data gffq (2, 40) / 0.34661262612707_wp / - data gffh (2, 40) / -0.17330631306353_wp / - data dftq (2, 40) / 0.47058500000000_wp / - data dfth (2, 40) / -0.23528100000000_wp / - data pbcq (2, 40) / 0.23434724050528_wp / - data pbch (2, 40) / -0.11717362032611_wp / - data clsq (2, 40) / 0.34661262612707_wp / - data clsh (2, 40) / -0.17330631306353_wp / - data hcount (2, 40) / 2.00000000000000_wp / - data ascale (2, 40) / 1.00000000000000_wp / - data refcovcn(2, 40) / 1.66263906536582_wp / - data refcn (2, 40) / 1.93553367207877_wp / - data refsys (2, 40) / 1 / - data alphaiw(:,2, 40) / & - & 59.5329360_wp, 59.0731440_wp, 49.3004260_wp, 35.6901590_wp, & - & 26.5930640_wp, 20.4777520_wp, 16.2621680_wp, 13.2552040_wp, & - & 11.0380980_wp, 9.3543390_wp, 8.0423850_wp, 6.9973630_wp, & - & 5.4495930_wp, 4.3698600_wp, 3.5825450_wp, 2.9890610_wp, & - & 2.5300090_wp, 1.7518420_wp, 1.2798730_wp, 0.7635970_wp, & - & 0.5043350_wp, 0.2322730_wp, 0.1325630_wp / -! REF ZrH4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 40) / 1.20638669472971_wp / - data refh (3, 40) / -0.30159667368243_wp / - data gffq (3, 40) / 0.56547785565182_wp / - data gffh (3, 40) / -0.14136946391296_wp / - data dftq (3, 40) / 0.76303600000000_wp / - data dfth (3, 40) / -0.19075400000000_wp / - data pbcq (3, 40) / 1.20638669472971_wp / - data pbch (3, 40) / -0.30159667368243_wp / - data clsq (3, 40) / 0.56547785565182_wp / - data clsh (3, 40) / -0.14136946391296_wp / - data hcount (3, 40) / 4.00000000000000_wp / - data ascale (3, 40) / 1.00000000000000_wp / - data refcovcn(3, 40) / 3.35991209283567_wp / - data refcn (3, 40) / 3.91060485457820_wp / - data refsys (3, 40) / 1 / - data alphaiw(:,3, 40) / & - & 53.7033680_wp, 52.3694770_wp, 48.8771380_wp, 39.4788990_wp, & - & 30.9424830_wp, 24.4286920_wp, 19.6266710_wp, 16.0687640_wp, & - & 13.3881100_wp, 11.3281120_wp, 9.7137520_wp, 8.4253900_wp, & - & 6.5198670_wp, 5.1977820_wp, 4.2403830_wp, 3.5235900_wp, & - & 2.9725540_wp, 2.0460840_wp, 1.4892320_wp, 0.8847240_wp, & - & 0.5830200_wp, 0.2678100_wp, 0.1526730_wp / -! REF ZrF4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 40) / 1.59446204953052_wp / - data refh (4, 40) / -0.39900000000000_wp / - data gffq (4, 40) / 1.59446204953052_wp / - data gffh (4, 40) / -0.39900000000000_wp / - data dftq (4, 40) / 1.59446204953052_wp / - data dfth (4, 40) / -0.39900000000000_wp / - data pbcq (4, 40) / 0.94300000000000_wp / - data pbch (4, 40) / -0.23575000000000_wp / - data clsq (4, 40) / 0.94300000000000_wp / - data clsh (4, 40) / -0.23575000000000_wp / - data hcount (4, 40) / 4.00000000000000_wp / - data ascale (4, 40) / 1.00000000000000_wp / - data refcovcn(4, 40) / 6.09300000000000_wp / - data refcn (4, 40) / 9.43900000000000_wp / - data refsys (4, 40) / 11 / - data alphaiw(:,4, 40) / & - & 33.6465243_wp, 33.4038388_wp, 32.7056564_wp, 30.2880677_wp, & - & 27.2060499_wp, 24.0984692_wp, 21.2765610_wp, 18.8296599_wp, & - & 16.7447048_wp, 14.9743210_wp, 13.4663529_wp, 12.1742122_wp, & - & 10.0904600_wp, 8.4969686_wp, 7.2491379_wp, 6.2526961_wp, & - & 5.4441107_wp, 3.9836870_wp, 3.0306974_wp, 1.9121250_wp, & - & 1.3109813_wp, 0.6388831_wp, 0.3766424_wp / - data refn(40) / 4 / -! REF Nb - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 41) / -0.00000000016530_wp / - data refh (1, 41) / 0.00000000000000_wp / - data gffq (1, 41) / 0.00000000000000_wp / - data gffh (1, 41) / 0.00000000000000_wp / - data dftq (1, 41) / -0.00000000016530_wp / - data dfth (1, 41) / 0.00000000000000_wp / - data pbcq (1, 41) / -0.00000000016530_wp / - data pbch (1, 41) / 0.00000000000000_wp / - data clsq (1, 41) / 0.00000000000000_wp / - data clsh (1, 41) / 0.00000000000000_wp / - data hcount (1, 41) / 0.00000000000000_wp / - data ascale (1, 41) / 1.00000000000000_wp / - data refcovcn(1, 41) / 0.00000000000000_wp / - data refcn (1, 41) / 0.00000000000000_wp / - data refsys (1, 41) / 1 / - data alphaiw(:,1, 41) / & - & 112.5868220_wp, 98.9946210_wp, 75.5219100_wp, 42.5430350_wp, & - & 26.8101620_wp, 18.7904950_wp, 14.1713590_wp, 11.2319370_wp, & - & 9.2165940_wp, 7.7556700_wp, 6.6508620_wp, 5.7874800_wp, & - & 4.5279270_wp, 3.6564020_wp, 3.0206270_wp, 2.5390860_wp, & - & 2.1640690_wp, 1.5202440_wp, 1.1226240_wp, 0.6790940_wp, & - & 0.4521310_wp, 0.2102320_wp, 0.1204560_wp / -! REF NbH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 41) / 0.07227863443605_wp / - data refh (2, 41) / -0.03613931721803_wp / - data gffq (2, 41) / 0.42830519499403_wp / - data gffh (2, 41) / -0.21415259749701_wp / - data dftq (2, 41) / 0.46105300000000_wp / - data dfth (2, 41) / -0.23052400000000_wp / - data pbcq (2, 41) / 0.07227863443605_wp / - data pbch (2, 41) / -0.03613931721803_wp / - data clsq (2, 41) / 0.42830519499403_wp / - data clsh (2, 41) / -0.21415259749701_wp / - data hcount (2, 41) / 2.00000000000000_wp / - data ascale (2, 41) / 1.00000000000000_wp / - data refcovcn(2, 41) / 1.75136276843804_wp / - data refcn (2, 41) / 1.95448265742483_wp / - data refsys (2, 41) / 1 / - data alphaiw(:,2, 41) / & - & 55.9986780_wp, 60.8749560_wp, 50.6953400_wp, 35.6643390_wp, & - & 26.4531740_wp, 20.4359360_wp, 16.2988900_wp, 13.3351670_wp, & - & 11.1377280_wp, 9.4604950_wp, 8.1484630_wp, 7.1004180_wp, & - & 5.5443520_wp, 4.4569430_wp, 3.6632070_wp, 3.0641820_wp, & - & 2.6001160_wp, 1.8107380_wp, 1.3291220_wp, 0.7982160_wp, & - & 0.5293550_wp, 0.2450550_wp, 0.1401740_wp / -! REF NbH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 41) / 0.29185185542919_wp / - data refh (3, 41) / -0.09728395180973_wp / - data gffq (3, 41) / 0.56050948600940_wp / - data gffh (3, 41) / -0.18683649533647_wp / - data dftq (3, 41) / 0.68809500000000_wp / - data dfth (3, 41) / -0.22936433333333_wp / - data pbcq (3, 41) / 0.29185185542919_wp / - data pbch (3, 41) / -0.09728395180973_wp / - data clsq (3, 41) / 0.56050948600940_wp / - data clsh (3, 41) / -0.18683649533647_wp / - data hcount (3, 41) / 3.00000000000000_wp / - data ascale (3, 41) / 1.00000000000000_wp / - data refcovcn(3, 41) / 2.61865286219105_wp / - data refcn (3, 41) / 2.92252286735086_wp / - data refsys (3, 41) / 1 / - data alphaiw(:,3, 41) / & - & 51.3329100_wp, 49.0284950_wp, 44.6433950_wp, 35.3677840_wp, & - & 27.6830280_wp, 21.9413960_wp, 17.7220800_wp, 14.5880150_wp, & - & 12.2159700_wp, 10.3838810_wp, 8.9410440_wp, 7.7843510_wp, & - & 6.0637690_wp, 4.8619510_wp, 3.9865780_wp, 3.3277110_wp, & - & 2.8186730_wp, 1.9562960_wp, 1.4327150_wp, 0.8581570_wp, & - & 0.5683180_wp, 0.2626950_wp, 0.1501750_wp / -! REF NbF5 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 41) / 1.63800000000000_wp / - data refh (4, 41) / -0.32760000000000_wp / - data gffq (4, 41) / 1.63800000000000_wp / - data gffh (4, 41) / -0.32760000000000_wp / - data dftq (4, 41) / 1.63800000000000_wp / - data dfth (4, 41) / -0.32760000000000_wp / - data pbcq (4, 41) / 1.24600000000000_wp / - data pbch (4, 41) / -0.24920000000000_wp / - data clsq (4, 41) / 1.24600000000000_wp / - data clsh (4, 41) / -0.24920000000000_wp / - data hcount (4, 41) / 5.00000000000000_wp / - data ascale (4, 41) / 1.00000000000000_wp / - data refcovcn(4, 41) / 4.02900000000000_wp / - data refcn (4, 41) / 6.19100000000000_wp / - data refsys (4, 41) / 11 / - data alphaiw(:,4, 41) / & - & 39.2699458_wp, 38.9559085_wp, 38.0619736_wp, 35.0545164_wp, & - & 31.3566941_wp, 27.7212247_wp, 24.4670081_wp, 21.6658391_wp, & - & 19.2870190_wp, 17.2695766_wp, 15.5513454_wp, 14.0783331_wp, & - & 11.7000325_wp, 9.8776054_wp, 8.4472870_wp, 7.3024041_wp, & - & 6.3710983_wp, 4.6822974_wp, 3.5742534_wp, 2.2657569_wp, & - & 1.5581961_wp, 0.7625966_wp, 0.4505494_wp / - data refn(41) / 4 / -! REF Mo - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 42) / 0.00000000000215_wp / - data refh (1, 42) / 0.00000000000000_wp / - data gffq (1, 42) / 0.00000000000000_wp / - data gffh (1, 42) / 0.00000000000000_wp / - data dftq (1, 42) / 0.00000000000215_wp / - data dfth (1, 42) / 0.00000000000000_wp / - data pbcq (1, 42) / 0.00000000000215_wp / - data pbch (1, 42) / 0.00000000000000_wp / - data clsq (1, 42) / 0.00000000000000_wp / - data clsh (1, 42) / 0.00000000000000_wp / - data hcount (1, 42) / 0.00000000000000_wp / - data ascale (1, 42) / 1.00000000000000_wp / - data refcovcn(1, 42) / 0.00000000000000_wp / - data refcn (1, 42) / 0.00000000000000_wp / - data refsys (1, 42) / 1 / - data alphaiw(:,1, 42) / & - & 80.1166370_wp, 72.0033490_wp, 56.3464510_wp, 33.3622730_wp, & - & 22.2521730_wp, 16.3666450_wp, 12.8045350_wp, 10.4296810_wp, & - & 8.7352680_wp, 7.4656260_wp, 6.4789340_wp, 5.6904860_wp, & - & 4.5115160_wp, 3.6758650_wp, 3.0566210_wp, 2.5826100_wp, & - & 2.2106410_wp, 1.5662560_wp, 1.1641470_wp, 0.7106370_wp, & - & 0.4758290_wp, 0.2228080_wp, 0.1280230_wp / -! REF MoH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 42) / 0.41711608738091_wp / - data refh (2, 42) / -0.20855804369167_wp / - data gffq (2, 42) / 0.46738200215089_wp / - data gffh (2, 42) / -0.23369100107545_wp / - data dftq (2, 42) / 0.35668400000000_wp / - data dfth (2, 42) / -0.17833900000000_wp / - data pbcq (2, 42) / 0.41711608738091_wp / - data pbch (2, 42) / -0.20855804369167_wp / - data clsq (2, 42) / 0.46738200215089_wp / - data clsh (2, 42) / -0.23369100107545_wp / - data hcount (2, 42) / 2.00000000000000_wp / - data ascale (2, 42) / 1.00000000000000_wp / - data refcovcn(2, 42) / 1.89510707051732_wp / - data refcn (2, 42) / 1.94202903408340_wp / - data refsys (2, 42) / 1 / - data alphaiw(:,2, 42) / & - & 57.3696220_wp, 53.6619600_wp, 46.4519190_wp, 33.7721100_wp, & - & 25.3796990_wp, 19.8008640_wp, 15.9255030_wp, 13.1223040_wp, & - & 11.0249000_wp, 9.4107880_wp, 8.1389620_wp, 7.1166930_wp, & - & 5.5878340_wp, 4.5113880_wp, 3.7214650_wp, 3.1229210_wp, & - & 2.6576930_wp, 1.8625700_wp, 1.3742440_wp, 0.8315500_wp, & - & 0.5541640_wp, 0.2581730_wp, 0.1480840_wp / -! REF MoH12 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 42) / -4.49557215843238_wp / - data refh (3, 42) / 0.37463101320270_wp / - data gffq (3, 42) / 0.47338670395900_wp / - data gffh (3, 42) / -0.03944889199658_wp / - data dftq (3, 42) / 0.25593400000000_wp / - data dfth (3, 42) / -0.02134716666667_wp / - data pbcq (3, 42) / -4.49557215843238_wp / - data pbch (3, 42) / 0.37463101320270_wp / - data clsq (3, 42) / 0.47338670395900_wp / - data clsh (3, 42) / -0.03944889199658_wp / - data hcount (3, 42) / 12.00000000000000_wp / - data ascale (3, 42) / 1.00000000000000_wp / - data refcovcn(3, 42) / 10.77850977361032_wp / - data refcn (3, 42) / 11.05564046968760_wp / - data refsys (3, 42) / 1 / - data alphaiw(:,3, 42) / & - & 67.2624950_wp, 66.0303950_wp, 62.7575620_wp, 53.5269770_wp, & - & 44.3751560_wp, 36.6776440_wp, 30.4829790_wp, 25.5527440_wp, & - & 21.6261800_wp, 18.4804960_wp, 15.9392930_wp, 13.8670690_wp, & - & 10.7428020_wp, 8.5472490_wp, 6.9523710_wp, 5.7601520_wp, & - & 4.8468120_wp, 3.3211190_wp, 2.4114970_wp, 1.4303190_wp, & - & 0.9425060_wp, 0.4333420_wp, 0.2472210_wp / -! REF MoH6 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 42) / -0.06533097052885_wp / - data refh (4, 42) / 0.01088849508812_wp / - data gffq (4, 42) / 0.59427677788562_wp / - data gffh (4, 42) / -0.09904612964760_wp / - data dftq (4, 42) / 0.47071000000000_wp / - data dfth (4, 42) / -0.07844700000000_wp / - data pbcq (4, 42) / -0.06533097052885_wp / - data pbch (4, 42) / 0.01088849508812_wp / - data clsq (4, 42) / 0.59427677788562_wp / - data clsh (4, 42) / -0.09904612964760_wp / - data hcount (4, 42) / 6.00000000000000_wp / - data ascale (4, 42) / 1.00000000000000_wp / - data refcovcn(4, 42) / 5.59646145748005_wp / - data refcn (4, 42) / 5.73689802594352_wp / - data refsys (4, 42) / 1 / - data alphaiw(:,4, 42) / & - & 57.1122440_wp, 54.5507140_wp, 49.8607540_wp, 40.5094150_wp, & - & 32.7396620_wp, 26.6350470_wp, 21.9139730_wp, 18.2593580_wp, & - & 15.4061580_wp, 13.1523240_wp, 11.3489830_wp, 9.8875440_wp, & - & 7.6939570_wp, 6.1540760_wp, 5.0326460_wp, 4.1907210_wp, & - & 3.5424610_wp, 2.4502640_wp, 1.7914150_wp, 1.0718980_wp, & - & 0.7099120_wp, 0.3284040_wp, 0.1878520_wp / - data refn(42) / 4 / -! REF Tc - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 43) / 0.00000000016529_wp / - data refh (1, 43) / 0.00000000000000_wp / - data gffq (1, 43) / 0.00000000000000_wp / - data gffh (1, 43) / 0.00000000000000_wp / - data dftq (1, 43) / 0.00000000016529_wp / - data dfth (1, 43) / 0.00000000000000_wp / - data pbcq (1, 43) / 0.00000000016529_wp / - data pbch (1, 43) / 0.00000000000000_wp / - data clsq (1, 43) / 0.00000000000000_wp / - data clsh (1, 43) / 0.00000000000000_wp / - data hcount (1, 43) / 0.00000000000000_wp / - data ascale (1, 43) / 1.00000000000000_wp / - data refcovcn(1, 43) / 0.00000000000000_wp / - data refcn (1, 43) / 0.00000000000000_wp / - data refsys (1, 43) / 1 / - data alphaiw(:,1, 43) / & - & 92.9387160_wp, 81.9452450_wp, 63.3698580_wp, 37.3296730_wp, & - & 24.3564850_wp, 17.4779390_wp, 13.4110250_wp, 10.7755340_wp, & - & 8.9429790_wp, 7.5986600_wp, 6.5712030_wp, 5.7605070_wp, & - & 4.5631700_wp, 3.7227110_wp, 3.1024520_wp, 2.6281370_wp, & - & 2.2556760_wp, 1.6085080_wp, 1.2022890_wp, 0.7402780_wp, & - & 0.4986150_wp, 0.2353880_wp, 0.1357590_wp / -! REF TcH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 43) / 0.64591594055856_wp / - data refh (2, 43) / -0.32295797028009_wp / - data gffq (2, 43) / 0.24709379453256_wp / - data gffh (2, 43) / -0.12354689726628_wp / - data dftq (2, 43) / 0.60722100000000_wp / - data dfth (2, 43) / -0.30360700000000_wp / - data pbcq (2, 43) / 0.64591594055856_wp / - data pbch (2, 43) / -0.32295797028009_wp / - data clsq (2, 43) / 0.24709379453256_wp / - data clsh (2, 43) / -0.12354689726628_wp / - data hcount (2, 43) / 2.00000000000000_wp / - data ascale (2, 43) / 1.00000000000000_wp / - data refcovcn(2, 43) / 1.56460355314490_wp / - data refcn (2, 43) / 1.66816908014472_wp / - data refsys (2, 43) / 1 / - data alphaiw(:,2, 43) / & - & 75.8730320_wp, 65.9104100_wp, 51.9040420_wp, 34.7083320_wp, & - & 25.4784390_wp, 19.7433960_wp, 15.8501840_wp, 13.0603640_wp, & - & 10.9826550_wp, 9.3875760_wp, 8.1320480_wp, 7.1229420_wp, & - & 5.6121410_wp, 4.5457470_wp, 3.7609510_wp, 3.1646320_wp, & - & 2.6999290_wp, 1.9026050_wp, 1.4102760_wp, 0.8594030_wp, & - & 0.5755190_wp, 0.2699220_wp, 0.1552940_wp / -! REF TcH11 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 43) / -0.23793642312608_wp / - data refh (3, 43) / 0.02163058392055_wp / - data gffq (3, 43) / 0.18198173917164_wp / - data gffh (3, 43) / -0.01654379447015_wp / - data dftq (3, 43) / 0.48260600000000_wp / - data dfth (3, 43) / -0.04394809090909_wp / - data pbcq (3, 43) / -0.23793642312608_wp / - data pbch (3, 43) / 0.02163058392055_wp / - data clsq (3, 43) / 0.18198173917164_wp / - data clsh (3, 43) / -0.01654379447015_wp / - data hcount (3, 43) / 11.00000000000000_wp / - data ascale (3, 43) / 1.00000000000000_wp / - data refcovcn(3, 43) / 8.94426823783675_wp / - data refcn (3, 43) / 9.54020187746512_wp / - data refsys (3, 43) / 1 / - data alphaiw(:,3, 43) / & - & 58.5751980_wp, 57.7047570_wp, 55.3283600_wp, 48.1684600_wp, & - & 40.5340630_wp, 33.8274610_wp, 28.3028200_wp, 23.8467240_wp, & - & 20.2669430_wp, 17.3809560_wp, 15.0378770_wp, 13.1192270_wp, & - & 10.2118960_wp, 8.1570940_wp, 6.6575030_wp, 5.5321270_wp, & - & 4.6670770_wp, 3.2152040_wp, 2.3443700_wp, 1.3987970_wp, & - & 0.9253150_wp, 0.4276690_wp, 0.2445830_wp / - data refn(43) / 3 / -! REF Ru - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 44) / 0.00000000032850_wp / - data refh (1, 44) / 0.00000000000000_wp / - data gffq (1, 44) / 0.00000000000000_wp / - data gffh (1, 44) / 0.00000000000000_wp / - data dftq (1, 44) / 0.00000000032850_wp / - data dfth (1, 44) / 0.00000000000000_wp / - data pbcq (1, 44) / 0.00000000032850_wp / - data pbch (1, 44) / 0.00000000000000_wp / - data clsq (1, 44) / 0.00000000000000_wp / - data clsh (1, 44) / 0.00000000000000_wp / - data hcount (1, 44) / 0.00000000000000_wp / - data ascale (1, 44) / 1.00000000000000_wp / - data refcovcn(1, 44) / 0.00000000000000_wp / - data refcn (1, 44) / 0.00000000000000_wp / - data refsys (1, 44) / 1 / - data alphaiw(:,1, 44) / & - & 64.2873650_wp, 58.2984130_wp, 46.6241190_wp, 28.9081460_wp, & - & 19.8860070_wp, 14.9414970_wp, 11.8820490_wp, 9.8067370_wp, & - & 8.3050910_wp, 7.1669030_wp, 6.2736860_wp, 5.5536060_wp, & - & 4.4638560_wp, 3.6792510_wp, 3.0894480_wp, 2.6322260_wp, & - & 2.2694820_wp, 1.6317090_wp, 1.2266730_wp, 0.7613680_wp, & - & 0.5156110_wp, 0.2453210_wp, 0.1420300_wp / -! REF RuH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 44) / 0.33761249164822_wp / - data refh (2, 44) / -0.16880624582411_wp / - data gffq (2, 44) / 0.32415456703039_wp / - data gffh (2, 44) / -0.16207728351520_wp / - data dftq (2, 44) / 0.37327600000000_wp / - data dfth (2, 44) / -0.18663700000000_wp / - data pbcq (2, 44) / 0.33761249164822_wp / - data pbch (2, 44) / -0.16880624582411_wp / - data clsq (2, 44) / 0.32415456703039_wp / - data clsh (2, 44) / -0.16207728351520_wp / - data hcount (2, 44) / 2.00000000000000_wp / - data ascale (2, 44) / 1.00000000000000_wp / - data refcovcn(2, 44) / 1.82293327778554_wp / - data refcn (2, 44) / 1.85843916069775_wp / - data refsys (2, 44) / 1 / - data alphaiw(:,2, 44) / & - & 45.7015170_wp, 44.1640550_wp, 40.0828620_wp, 30.9952860_wp, & - & 23.8618350_wp, 18.8259100_wp, 15.2521470_wp, 12.6439180_wp, & - & 10.6826650_wp, 9.1676420_wp, 7.9697090_wp, 7.0033880_wp, & - & 5.5501890_wp, 4.5187320_wp, 3.7556240_wp, 3.1728410_wp, & - & 2.7165260_wp, 1.9281300_wp, 1.4370560_wp, 0.8825770_wp, & - & 0.5941370_wp, 0.2807420_wp, 0.1621180_wp / -! REF RuH10 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 44) / -0.70670795998300_wp / - data refh (3, 44) / 0.07067079599830_wp / - data gffq (3, 44) / 0.36375674498582_wp / - data gffh (3, 44) / -0.03637567449858_wp / - data dftq (3, 44) / 0.22154000000000_wp / - data dfth (3, 44) / -0.02217640000000_wp / - data pbcq (3, 44) / -0.70670795998300_wp / - data pbch (3, 44) / 0.07067079599830_wp / - data clsq (3, 44) / 0.36375674498582_wp / - data clsh (3, 44) / -0.03637567449858_wp / - data hcount (3, 44) / 10.00000000000000_wp / - data ascale (3, 44) / 1.00000000000000_wp / - data refcovcn(3, 44) / 8.72336154530085_wp / - data refcn (3, 44) / 8.88947582399905_wp / - data refsys (3, 44) / 1 / - data alphaiw(:,3, 44) / & - & 53.6449610_wp, 52.9021650_wp, 50.8530030_wp, 44.5291150_wp, & - & 37.6245730_wp, 31.4884170_wp, 26.4097500_wp, 22.3040630_wp, & - & 19.0002040_wp, 16.3321480_wp, 14.1620830_wp, 12.3817320_wp, & - & 9.6763600_wp, 7.7570110_wp, 6.3512380_wp, 5.2927530_wp, & - & 4.4766230_wp, 3.1006590_wp, 2.2704610_wp, 1.3630470_wp, & - & 0.9053930_wp, 0.4209110_wp, 0.2414160_wp / - data refn(44) / 3 / -! REF Rh - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 45) / 0.00000000016424_wp / - data refh (1, 45) / 0.00000000000000_wp / - data gffq (1, 45) / 0.00000000000000_wp / - data gffh (1, 45) / 0.00000000000000_wp / - data dftq (1, 45) / 0.00000000016424_wp / - data dfth (1, 45) / 0.00000000000000_wp / - data pbcq (1, 45) / 0.00000000016424_wp / - data pbch (1, 45) / 0.00000000000000_wp / - data clsq (1, 45) / 0.00000000000000_wp / - data clsh (1, 45) / 0.00000000000000_wp / - data hcount (1, 45) / 0.00000000000000_wp / - data ascale (1, 45) / 1.00000000000000_wp / - data refcovcn(1, 45) / 0.00000000000000_wp / - data refcn (1, 45) / 0.00000000000000_wp / - data refsys (1, 45) / 1 / - data alphaiw(:,1, 45) / & - & 68.1542450_wp, 62.9960050_wp, 52.0807400_wp, 32.9144330_wp, & - & 22.1117060_wp, 16.1257920_wp, 12.5115460_wp, 10.1406800_wp, & - & 8.4788070_wp, 7.2525150_wp, 6.3108490_wp, 5.5647590_wp, & - & 4.4563970_wp, 3.6717400_wp, 3.0873140_wp, 2.6361620_wp, & - & 2.2786150_wp, 1.6486870_wp, 1.2462650_wp, 0.7799260_wp, & - & 0.5311430_wp, 0.2547010_wp, 0.1480120_wp / -! REF RhH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 45) / 0.13533447502854_wp / - data refh (2, 45) / -0.06766723747867_wp / - data gffq (2, 45) / 0.14509956942986_wp / - data gffh (2, 45) / -0.07254978471493_wp / - data dftq (2, 45) / 0.28998000000000_wp / - data dfth (2, 45) / -0.14499100000000_wp / - data pbcq (2, 45) / 0.13533447502854_wp / - data pbch (2, 45) / -0.06766723747867_wp / - data clsq (2, 45) / 0.14509956942986_wp / - data clsh (2, 45) / -0.07254978471493_wp / - data hcount (2, 45) / 2.00000000000000_wp / - data ascale (2, 45) / 1.00000000000000_wp / - data refcovcn(2, 45) / 1.84241892648043_wp / - data refcn (2, 45) / 1.90032831305941_wp / - data refsys (2, 45) / 1 / - data alphaiw(:,2, 45) / & - & 43.3417530_wp, 41.4841810_wp, 37.5198890_wp, 29.0651560_wp, & - & 22.5178410_wp, 17.8848750_wp, 14.5797210_wp, 12.1532300_wp, & - & 10.3179030_wp, 8.8923860_wp, 7.7596700_wp, 6.8419520_wp, & - & 5.4542350_wp, 4.4628030_wp, 3.7251260_wp, 3.1588890_wp, & - & 2.7134840_wp, 1.9388590_wp, 1.4524300_wp, 0.8985520_wp, & - & 0.6078940_wp, 0.2892870_wp, 0.1676290_wp / -! REF RhH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 45) / -0.06808099954071_wp / - data refh (3, 45) / 0.02269366651357_wp / - data gffq (3, 45) / 0.18388211183689_wp / - data gffh (3, 45) / -0.06129403727896_wp / - data dftq (3, 45) / 0.21996900000000_wp / - data dfth (3, 45) / -0.07331066666667_wp / - data pbcq (3, 45) / -0.06808099954071_wp / - data pbch (3, 45) / 0.02269366651357_wp / - data clsq (3, 45) / 0.18388211183689_wp / - data clsh (3, 45) / -0.06129403727896_wp / - data hcount (3, 45) / 3.00000000000000_wp / - data ascale (3, 45) / 1.00000000000000_wp / - data refcovcn(3, 45) / 2.88090049147235_wp / - data refcn (3, 45) / 2.96957012334100_wp / - data refsys (3, 45) / 1 / - data alphaiw(:,3, 45) / & - & 37.7442490_wp, 36.6313080_wp, 34.0210470_wp, 27.9047180_wp, & - & 22.6219420_wp, 18.5364410_wp, 15.4279090_wp, 13.0366770_wp, & - & 11.1653460_wp, 9.6752930_wp, 8.4697300_wp, 7.4802140_wp, & - & 5.9656450_wp, 4.8738020_wp, 4.0587720_wp, 3.4331020_wp, & - & 2.9417130_wp, 2.0906290_wp, 1.5597110_wp, 0.9597480_wp, & - & 0.6472660_wp, 0.3069220_wp, 0.1776240_wp / -! REF RhH5 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 45) / -0.00946705792926_wp / - data refh (4, 45) / 0.00189341152691_wp / - data gffq (4, 45) / 0.24549798804335_wp / - data gffh (4, 45) / -0.04909959760867_wp / - data dftq (4, 45) / 0.17843100000000_wp / - data dfth (4, 45) / -0.03568620000000_wp / - data pbcq (4, 45) / -0.00946705792926_wp / - data pbch (4, 45) / 0.00189341152691_wp / - data clsq (4, 45) / 0.24549798804335_wp / - data clsh (4, 45) / -0.04909959760867_wp / - data hcount (4, 45) / 5.00000000000000_wp / - data ascale (4, 45) / 1.00000000000000_wp / - data refcovcn(4, 45) / 4.69798180984017_wp / - data refcn (4, 45) / 4.84416063571149_wp / - data refsys (4, 45) / 1 / - data alphaiw(:,4, 45) / & - & 50.7362600_wp, 49.4436100_wp, 46.2123700_wp, 37.7336800_wp, & - & 30.0265600_wp, 24.1196600_wp, 19.7259100_wp, 16.4228700_wp, & - & 13.8898500_wp, 11.9075300_wp, 10.3272700_wp, 9.0468100_wp, & - & 7.1181400_wp, 5.7535600_wp, 4.7506500_wp, 3.9906900_wp, & - & 3.4003100_wp, 2.3920200_wp, 1.7726100_wp, 1.0819100_wp, & - & 0.7262700_wp, 0.3424400_wp, 0.1977000_wp / - data refn(45) / 4 / -! REF Pd - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 46) / 0.00000000000000_wp / - data refh (1, 46) / 0.00000000000000_wp / - data gffq (1, 46) / 0.00000000000000_wp / - data gffh (1, 46) / 0.00000000000000_wp / - data dftq (1, 46) / 0.00000000000000_wp / - data dfth (1, 46) / 0.00000000000000_wp / - data pbcq (1, 46) / 0.00000000000000_wp / - data pbch (1, 46) / 0.00000000000000_wp / - data clsq (1, 46) / 0.00000000000000_wp / - data clsh (1, 46) / 0.00000000000000_wp / - data hcount (1, 46) / 0.00000000000000_wp / - data ascale (1, 46) / 1.00000000000000_wp / - data refcovcn(1, 46) / 0.00000000000000_wp / - data refcn (1, 46) / 0.00000000000000_wp / - data refsys (1, 46) / 1 / - data alphaiw(:,1, 46) / & - & 60.8864630_wp, 56.8478940_wp, 47.8540600_wp, 30.9841900_wp, & - & 21.0472500_wp, 15.4485530_wp, 12.0425860_wp, 9.7984690_wp, & - & 8.2204320_wp, 7.0529890_wp, 6.1545310_wp, 5.4412960_wp, & - & 4.3791150_wp, 3.6247120_wp, 3.0609020_wp, 2.6240310_wp, & - & 2.2764150_wp, 1.6598380_wp, 1.2622490_wp, 0.7967230_wp, & - & 0.5457380_wp, 0.2639640_wp, 0.1541040_wp / -! REF PdH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 46) / 0.13729986752066_wp / - data refh (2, 46) / -0.06864993376014_wp / - data gffq (2, 46) / 0.22956514930613_wp / - data gffh (2, 46) / -0.11478257465306_wp / - data dftq (2, 46) / 0.32441800000000_wp / - data dfth (2, 46) / -0.16221000000000_wp / - data pbcq (2, 46) / 0.13729986752066_wp / - data pbch (2, 46) / -0.06864993376014_wp / - data clsq (2, 46) / 0.22956514930613_wp / - data clsh (2, 46) / -0.11478257465306_wp / - data hcount (2, 46) / 2.00000000000000_wp / - data ascale (2, 46) / 1.00000000000000_wp / - data refcovcn(2, 46) / 1.82751376419277_wp / - data refcn (2, 46) / 1.86304976118092_wp / - data refsys (2, 46) / 1 / - data alphaiw(:,2, 46) / & - & 40.2110290_wp, 38.5072500_wp, 34.8932240_wp, 27.2138020_wp, & - & 21.2371640_wp, 16.9805470_wp, 13.9260910_wp, 11.6707350_wp, & - & 9.9551980_wp, 8.6156180_wp, 7.5460330_wp, 6.6757400_wp, & - & 5.3527110_wp, 4.4016410_wp, 3.6902360_wp, 3.1415360_wp, & - & 2.7079930_wp, 1.9489220_wp, 1.4681030_wp, 0.9154940_wp, & - & 0.6227080_wp, 0.2987130_wp, 0.1738250_wp / -! REF PdH8 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 46) / -1.40283988548386_wp / - data refh (3, 46) / 0.17535498568548_wp / - data gffq (3, 46) / 0.55444971429388_wp / - data gffh (3, 46) / -0.06930621428674_wp / - data dftq (3, 46) / 0.42916900000000_wp / - data dfth (3, 46) / -0.05363000000000_wp / - data pbcq (3, 46) / -1.40283988548386_wp / - data pbch (3, 46) / 0.17535498568548_wp / - data clsq (3, 46) / 0.55444971429388_wp / - data clsh (3, 46) / -0.06930621428674_wp / - data hcount (3, 46) / 8.00000000000000_wp / - data ascale (3, 46) / 1.00000000000000_wp / - data refcovcn(3, 46) / 5.62156480548985_wp / - data refcn (3, 46) / 5.70949602385229_wp / - data refsys (3, 46) / 1 / - data alphaiw(:,3, 46) / & - & 52.9449710_wp, 51.8101820_wp, 48.8650090_wp, 40.9527250_wp, & - & 33.5198470_wp, 27.5254650_wp, 22.8486080_wp, 19.2026620_wp, & - & 16.3345560_wp, 14.0509400_wp, 12.2094700_wp, 10.7060500_wp, & - & 8.4272930_wp, 6.8085780_wp, 5.6176560_wp, 4.7154850_wp, & - & 4.0151810_wp, 2.8211020_wp, 2.0891520_wp, 1.2745700_wp, & - & 0.8557330_wp, 0.4038840_wp, 0.2333960_wp / - data refn(46) / 3 / -! REF Ag - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 47) / 0.00000000000088_wp / - data refh (1, 47) / 0.00000000000000_wp / - data gffq (1, 47) / 0.00000000000000_wp / - data gffh (1, 47) / 0.00000000000000_wp / - data dftq (1, 47) / 0.00000000000088_wp / - data dfth (1, 47) / 0.00000000000000_wp / - data pbcq (1, 47) / 0.00000000000088_wp / - data pbch (1, 47) / 0.00000000000000_wp / - data clsq (1, 47) / 0.00000000000000_wp / - data clsh (1, 47) / 0.00000000000000_wp / - data hcount (1, 47) / 0.00000000000000_wp / - data ascale (1, 47) / 1.00000000000000_wp / - data refcovcn(1, 47) / 0.00000000000000_wp / - data refcn (1, 47) / 0.00000000000000_wp / - data refsys (1, 47) / 1 / - data alphaiw(:,1, 47) / & - & 54.1989880_wp, 49.0489660_wp, 38.9829400_wp, 23.9821320_wp, & - & 16.6050290_wp, 12.6373760_wp, 10.1995360_wp, 8.5437370_wp, & - & 7.3366070_wp, 6.4116550_wp, 5.6772120_wp, 5.0784690_wp, & - & 4.1592690_wp, 3.4860530_wp, 2.9720170_wp, 2.5673730_wp, & - & 2.2414010_wp, 1.6540770_wp, 1.2685970_wp, 0.8095530_wp, & - & 0.5581500_wp, 0.2721620_wp, 0.1594640_wp / -! REF AgH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 47) / 0.07743633228111_wp / - data refh (2, 47) / -0.07743633228111_wp / - data gffq (2, 47) / 0.10670361771604_wp / - data gffh (2, 47) / -0.10670361771604_wp / - data dftq (2, 47) / 0.13411500000000_wp / - data dfth (2, 47) / -0.13411300000000_wp / - data pbcq (2, 47) / 0.07743633228111_wp / - data pbch (2, 47) / -0.07743633228111_wp / - data clsq (2, 47) / 0.10670361771604_wp / - data clsh (2, 47) / -0.10670361771604_wp / - data hcount (2, 47) / 1.00000000000000_wp / - data ascale (2, 47) / 1.00000000000000_wp / - data refcovcn(2, 47) / 0.91215552676727_wp / - data refcn (2, 47) / 0.96788403280472_wp / - data refsys (2, 47) / 1 / - data alphaiw(:,2, 47) / & - & 36.6000980_wp, 35.1208740_wp, 31.6461790_wp, 24.0228290_wp, & - & 18.3425350_wp, 14.4988310_wp, 11.8463360_wp, 9.9378870_wp, & - & 8.5081750_wp, 7.4002440_wp, 6.5179040_wp, 5.7995690_wp, & - & 4.7030760_wp, 3.9082530_wp, 3.3079420_wp, 2.8402610_wp, & - & 2.4670520_wp, 1.8034180_wp, 1.3743830_wp, 0.8703890_wp, & - & 0.5975480_wp, 0.2899250_wp, 0.1695250_wp / - data refn(47) / 2 / -! REF Cd - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 48) / 0.0_wp / - data refh (1, 48) / 0.00000000000000_wp / - data gffq (1, 48) / 0.00000000000000_wp / - data gffh (1, 48) / 0.00000000000000_wp / - data dftq (1, 48) / 0.0_wp / - data dfth (1, 48) / 0.00000000000000_wp / - data pbcq (1, 48) / 0.0_wp / - data pbch (1, 48) / 0.00000000000000_wp / - data clsq (1, 48) / 0.00000000000000_wp / - data clsh (1, 48) / 0.00000000000000_wp / - data hcount (1, 48) / 0.00000000000000_wp / - data ascale (1, 48) / 1.00000000000000_wp / - data refcovcn(1, 48) / 0.00000000000000_wp / - data refcn (1, 48) / 0.00000000000000_wp / - data refsys (1, 48) / 1 / - data alphaiw(:,1, 48) / & - & 51.2430300_wp, 48.3502990_wp, 41.5746300_wp, 27.7890000_wp, & - & 19.1321820_wp, 14.1382230_wp, 11.0784560_wp, 9.0587800_wp, & - & 7.6378310_wp, 6.5859030_wp, 5.7753370_wp, 5.1307120_wp, & - & 4.1675160_wp, 3.4798590_wp, 2.9630260_wp, 2.5600920_wp, & - & 2.2373290_wp, 1.6578750_wp, 1.2772960_wp, 0.8215180_wp, & - & 0.5698100_wp, 0.2806600_wp, 0.1654590_wp / -! REF CdH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 48) / 0.33653584549362_wp / - data refh (2, 48) / -0.16826792274681_wp / - data gffq (2, 48) / 0.21898540545170_wp / - data gffh (2, 48) / -0.10949270272585_wp / - data dftq (2, 48) / 0.30941500000000_wp / - data dfth (2, 48) / -0.15470600000000_wp / - data pbcq (2, 48) / 0.33653584549362_wp / - data pbch (2, 48) / -0.16826792274681_wp / - data clsq (2, 48) / 0.21898540545170_wp / - data clsh (2, 48) / -0.10949270272585_wp / - data hcount (2, 48) / 2.00000000000000_wp / - data ascale (2, 48) / 1.00000000000000_wp / - data refcovcn(2, 48) / 1.77531555102521_wp / - data refcn (2, 48) / 1.95389378202525_wp / - data refsys (2, 48) / 1 / - data alphaiw(:,2, 48) / & - & 35.9140330_wp, 35.1566180_wp, 33.1068480_wp, 27.1969530_wp, & - & 21.5145310_wp, 17.1191360_wp, 13.8992970_wp, 11.5355770_wp, & - & 9.7648350_wp, 8.4054680_wp, 7.3368940_wp, 6.4788070_wp, & - & 5.1930790_wp, 4.2809850_wp, 3.6036050_wp, 3.0826690_wp, & - & 2.6710330_wp, 1.9469920_wp, 1.4831570_wp, 0.9406720_wp, & - & 0.6472420_wp, 0.3156970_wp, 0.1853400_wp / - data refn(48) / 2 / -! REF In - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 49) / -0.00000000000000_wp / - data refh (1, 49) / 0.00000000000000_wp / - data gffq (1, 49) / 0.00000000000000_wp / - data gffh (1, 49) / 0.00000000000000_wp / - data dftq (1, 49) / -0.00000000000000_wp / - data dfth (1, 49) / 0.00000000000000_wp / - data pbcq (1, 49) / -0.00000000000000_wp / - data pbch (1, 49) / 0.00000000000000_wp / - data clsq (1, 49) / 0.00000000000000_wp / - data clsh (1, 49) / 0.00000000000000_wp / - data hcount (1, 49) / 0.00000000000000_wp / - data ascale (1, 49) / 1.00000000000000_wp / - data refcovcn(1, 49) / 0.00000000000000_wp / - data refcn (1, 49) / 0.00000000000000_wp / - data refsys (1, 49) / 1 / - data alphaiw(:,1, 49) / & - & 72.9150960_wp, 66.0753600_wp, 53.3578280_wp, 33.5644110_wp, & - & 22.4687340_wp, 16.1472430_wp, 12.3105260_wp, 9.8245790_wp, & - & 8.1173940_wp, 6.8860560_wp, 5.9610840_wp, 5.2425400_wp, & - & 4.1995990_wp, 3.4778910_wp, 2.9472540_wp, 2.5398030_wp, & - & 2.2168390_wp, 1.6430710_wp, 1.2690370_wp, 0.8214960_wp, & - & 0.5729700_wp, 0.2844110_wp, 0.1681820_wp / -! REF InH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 49) / 0.34258129843160_wp / - data refh (2, 49) / -0.34258129843160_wp / - data gffq (2, 49) / 0.06391398485994_wp / - data gffh (2, 49) / -0.06391398485994_wp / - data dftq (2, 49) / 0.03759200000000_wp / - data dfth (2, 49) / -0.03759100000000_wp / - data pbcq (2, 49) / 0.34258129843160_wp / - data pbch (2, 49) / -0.34258129843160_wp / - data clsq (2, 49) / 0.06391398485994_wp / - data clsh (2, 49) / -0.06391398485994_wp / - data hcount (2, 49) / 1.00000000000000_wp / - data ascale (2, 49) / 1.00000000000000_wp / - data refcovcn(2, 49) / 0.88719377220275_wp / - data refcn (2, 49) / 0.96330831417334_wp / - data refsys (2, 49) / 1 / - data alphaiw(:,2, 49) / & - & 68.5448320_wp, 63.3499550_wp, 52.9158640_wp, 35.1620400_wp, & - & 24.4638730_wp, 18.0151280_wp, 13.9204010_wp, 11.1780650_wp, & - & 9.2513440_wp, 7.8406570_wp, 6.7710770_wp, 5.9359020_wp, & - & 4.7209280_wp, 3.8821540_wp, 3.2690480_wp, 2.8016450_wp, & - & 2.4338840_wp, 1.7877840_wp, 1.3722790_wp, 0.8814810_wp, & - & 0.6120400_wp, 0.3021170_wp, 0.1782190_wp / -! REF InH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 49) / 0.26652372419494_wp / - data refh (3, 49) / -0.13326186209747_wp / - data gffq (3, 49) / 0.10806425732282_wp / - data gffh (3, 49) / -0.05403212866141_wp / - data dftq (3, 49) / 0.24762500000000_wp / - data dfth (3, 49) / -0.12381400000000_wp / - data pbcq (3, 49) / 0.26652372419494_wp / - data pbch (3, 49) / -0.13326186209747_wp / - data clsq (3, 49) / 0.10806425732282_wp / - data clsh (3, 49) / -0.05403212866141_wp / - data hcount (3, 49) / 2.00000000000000_wp / - data ascale (3, 49) / 1.00000000000000_wp / - data refcovcn(3, 49) / 1.78495637384615_wp / - data refcn (3, 49) / 1.93784277625627_wp / - data refsys (3, 49) / 1 / - data alphaiw(:,3, 49) / & - & 50.7622140_wp, 48.0385490_wp, 43.0567370_wp, 32.8278830_wp, & - & 24.7634540_wp, 19.0651230_wp, 15.0969960_wp, 12.2851460_wp, & - & 10.2375520_wp, 8.7031490_wp, 7.5220080_wp, 6.5906520_wp, & - & 5.2252970_wp, 4.2790840_wp, 3.5880180_wp, 3.0628180_wp, & - & 2.6512680_wp, 1.9334490_wp, 1.4763250_wp, 0.9418740_wp, & - & 0.6513060_wp, 0.3198580_wp, 0.1882630_wp / -! REF InH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 49) / 0.20507380029383_wp / - data refh (4, 49) / -0.06835793343128_wp / - data gffq (4, 49) / 0.14171698994803_wp / - data gffh (4, 49) / -0.04723899664934_wp / - data dftq (4, 49) / 0.37119300000000_wp / - data dfth (4, 49) / -0.12373100000000_wp / - data pbcq (4, 49) / 0.20507380029383_wp / - data pbch (4, 49) / -0.06835793343128_wp / - data clsq (4, 49) / 0.14171698994803_wp / - data clsh (4, 49) / -0.04723899664934_wp / - data hcount (4, 49) / 3.00000000000000_wp / - data ascale (4, 49) / 1.00000000000000_wp / - data refcovcn(4, 49) / 2.70420959057537_wp / - data refcn (4, 49) / 2.93528671852710_wp / - data refsys (4, 49) / 1 / - data alphaiw(:,4, 49) / & - & 41.1871070_wp, 40.4130170_wp, 38.2892500_wp, 31.9210850_wp, & - & 25.4481130_wp, 20.2225040_wp, 16.3010840_wp, 13.3954500_wp, & - & 11.2196820_wp, 9.5597380_wp, 8.2670060_wp, 7.2399920_wp, & - & 5.7255130_wp, 4.6728770_wp, 3.9045910_wp, 3.3221260_wp, & - & 2.8671790_wp, 2.0782430_wp, 1.5798240_wp, 1.0020180_wp, & - & 0.6904450_wp, 0.3375630_wp, 0.1982910_wp / - data refn(49) / 4 / -! REF Sn - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 50) / -0.00000000000001_wp / - data refh (1, 50) / 0.00000000000000_wp / - data gffq (1, 50) / 0.00000000000000_wp / - data gffh (1, 50) / 0.00000000000000_wp / - data dftq (1, 50) / -0.00000000000001_wp / - data dfth (1, 50) / 0.00000000000000_wp / - data pbcq (1, 50) / -0.00000000000001_wp / - data pbch (1, 50) / 0.00000000000000_wp / - data clsq (1, 50) / 0.00000000000000_wp / - data clsh (1, 50) / 0.00000000000000_wp / - data hcount (1, 50) / 0.00000000000000_wp / - data ascale (1, 50) / 1.00000000000000_wp / - data refcovcn(1, 50) / 0.00000000000000_wp / - data refcn (1, 50) / 0.00000000000000_wp / - data refsys (1, 50) / 1 / - data alphaiw(:,1, 50) / & - & 57.3040270_wp, 54.4476260_wp, 47.7957070_wp, 33.6841460_wp, & - & 23.7376670_wp, 17.3960520_wp, 13.3024310_wp, 10.5620400_wp, & - & 8.6525610_wp, 7.2708170_wp, 6.2366020_wp, 5.4393040_wp, & - & 4.2988630_wp, 3.5266460_wp, 2.9701000_wp, 2.5497820_wp, & - & 2.2208960_wp, 1.6446800_wp, 1.2728700_wp, 0.8288590_wp, & - & 0.5812410_wp, 0.2912600_wp, 0.1732200_wp / -! REF SnH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 50) / 0.11709105905770_wp / - data refh (2, 50) / -0.11709105905770_wp / - data gffq (2, 50) / 0.03599066704066_wp / - data gffh (2, 50) / -0.03599066704066_wp / - data dftq (2, 50) / 0.12898600000000_wp / - data dfth (2, 50) / -0.12898400000000_wp / - data pbcq (2, 50) / 0.11709105905770_wp / - data pbch (2, 50) / -0.11709105905770_wp / - data clsq (2, 50) / 0.03599066704066_wp / - data clsh (2, 50) / -0.03599066704066_wp / - data hcount (2, 50) / 1.00000000000000_wp / - data ascale (2, 50) / 1.00000000000000_wp / - data refcovcn(2, 50) / 0.90042437628478_wp / - data refcn (2, 50) / 0.95144638754491_wp / - data refsys (2, 50) / 1 / - data alphaiw(:,2, 50) / & - & 53.7298320_wp, 51.4329790_wp, 46.0716700_wp, 34.2024090_wp, & - & 25.1302790_wp, 18.9316540_wp, 14.7246270_wp, 11.8066270_wp, & - & 9.7217990_wp, 8.1863100_wp, 7.0228060_wp, 6.1183050_wp, & - & 4.8155710_wp, 3.9303330_wp, 3.2929680_wp, 2.8132790_wp, & - & 2.4396930_wp, 1.7907330_wp, 1.3769680_wp, 0.8891430_wp, & - & 0.6203820_wp, 0.3088870_wp, 0.1831710_wp / -! REF SnH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 50) / 0.20024277847179_wp / - data refh (3, 50) / -0.10012138923590_wp / - data gffq (3, 50) / 0.04368851386536_wp / - data gffh (3, 50) / -0.02184425693268_wp / - data dftq (3, 50) / 0.08512300000000_wp / - data dfth (3, 50) / -0.04256400000000_wp / - data pbcq (3, 50) / 0.20024277847179_wp / - data pbch (3, 50) / -0.10012138923590_wp / - data clsq (3, 50) / 0.04368851386536_wp / - data clsh (3, 50) / -0.02184425693268_wp / - data hcount (3, 50) / 2.00000000000000_wp / - data ascale (3, 50) / 1.00000000000000_wp / - data refcovcn(3, 50) / 1.84687551160093_wp / - data refcn (3, 50) / 1.95049412276785_wp / - data refsys (3, 50) / 1 / - data alphaiw(:,3, 50) / & - & 53.3912050_wp, 51.4589370_wp, 46.7536920_wp, 35.7231120_wp, & - & 26.8682930_wp, 20.5832790_wp, 16.1845180_wp, 13.0610500_wp, & - & 10.7905050_wp, 9.0973330_wp, 7.8031170_wp, 6.7910320_wp, & - & 5.3263460_wp, 4.3288220_wp, 3.6113910_wp, 3.0730140_wp, & - & 2.6553170_wp, 1.9347190_wp, 1.4797110_wp, 0.9488200_wp, & - & 0.6592330_wp, 0.3264620_wp, 0.1931150_wp / -! REF SnH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 50) / 0.07115823557122_wp / - data refh (4, 50) / -0.02371941185707_wp / - data gffq (4, 50) / 0.03463534758499_wp / - data gffh (4, 50) / -0.01154511586166_wp / - data dftq (4, 50) / 0.19655800000000_wp / - data dfth (4, 50) / -0.06551966666667_wp / - data pbcq (4, 50) / 0.07115823557122_wp / - data pbch (4, 50) / -0.02371941185707_wp / - data clsq (4, 50) / 0.03463534758499_wp / - data clsh (4, 50) / -0.01154511586166_wp / - data hcount (4, 50) / 3.00000000000000_wp / - data ascale (4, 50) / 1.00000000000000_wp / - data refcovcn(4, 50) / 2.77047146659601_wp / - data refcn (4, 50) / 2.92590527066264_wp / - data refsys (4, 50) / 1 / - data alphaiw(:,4, 50) / & - & 48.1721000_wp, 46.9654470_wp, 43.8406630_wp, 35.4940690_wp, & - & 27.7965480_wp, 21.8303470_wp, 17.4239690_wp, 14.1866160_wp, & - & 11.7798410_wp, 9.9575870_wp, 8.5500830_wp, 7.4414740_wp, & - & 5.8269560_wp, 4.7227970_wp, 3.9280720_wp, 3.3323920_wp, & - & 2.8712630_wp, 2.0794750_wp, 1.5831290_wp, 1.0088640_wp, & - & 0.6982730_wp, 0.3440760_wp, 0.2030650_wp / -! REF SnH4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (5, 50) / 0.02040246592599_wp / - data refh (5, 50) / -0.00510061648150_wp / - data gffq (5, 50) / 0.01418221277464_wp / - data gffh (5, 50) / -0.00354555319366_wp / - data dftq (5, 50) / 0.26602400000000_wp / - data dfth (5, 50) / -0.06650775000000_wp / - data pbcq (5, 50) / 0.02040246592599_wp / - data pbch (5, 50) / -0.00510061648150_wp / - data clsq (5, 50) / 0.01418221277464_wp / - data clsh (5, 50) / -0.00354555319366_wp / - data hcount (5, 50) / 4.00000000000000_wp / - data ascale (5, 50) / 1.00000000000000_wp / - data refcovcn(5, 50) / 3.70466711294240_wp / - data refcn (5, 50) / 3.91232527967725_wp / - data refsys (5, 50) / 1 / - data alphaiw(:,5, 50) / & - & 44.3809730_wp, 43.6657010_wp, 41.6751380_wp, 35.4583760_wp, & - & 28.7575380_wp, 23.0706960_wp, 18.6492860_wp, 15.2988620_wp, & - & 12.7583260_wp, 10.8093490_wp, 9.2904440_wp, 8.0867420_wp, & - & 6.3242650_wp, 5.1145440_wp, 4.2431700_wp, 3.5905930_wp, & - & 3.0863030_wp, 2.2237000_wp, 1.6862000_wp, 1.0687380_wp, & - & 0.7372220_wp, 0.3616620_wp, 0.2130010_wp / - data refn(50) / 5 / -! REF Sb - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 51) / -0.00000000000000_wp / - data refh (1, 51) / 0.00000000000000_wp / - data gffq (1, 51) / 0.00000000000000_wp / - data gffh (1, 51) / 0.00000000000000_wp / - data dftq (1, 51) / -0.00000000000000_wp / - data dfth (1, 51) / 0.00000000000000_wp / - data pbcq (1, 51) / -0.00000000000000_wp / - data pbch (1, 51) / 0.00000000000000_wp / - data clsq (1, 51) / 0.00000000000000_wp / - data clsh (1, 51) / 0.00000000000000_wp / - data hcount (1, 51) / 0.00000000000000_wp / - data ascale (1, 51) / 1.00000000000000_wp / - data refcovcn(1, 51) / 0.00000000000000_wp / - data refcn (1, 51) / 0.00000000000000_wp / - data refsys (1, 51) / 1 / - data alphaiw(:,1, 51) / & - & 44.8358450_wp, 43.5130560_wp, 40.0926450_wp, 31.1774780_wp, & - & 23.4511520_wp, 17.8471750_wp, 13.9239600_wp, 11.1566290_wp, & - & 9.1627500_wp, 7.6898730_wp, 6.5744680_wp, 5.7098380_wp, & - & 4.4725460_wp, 3.6404470_wp, 3.0472370_wp, 2.6044190_wp, & - & 2.2616350_wp, 1.6693460_wp, 1.2920700_wp, 0.8442200_wp, & - & 0.5942970_wp, 0.2999110_wp, 0.1791200_wp / -! REF SbH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 51) / 0.11698834506861_wp / - data refh (2, 51) / -0.11698834506861_wp / - data gffq (2, 51) / -0.01439446368141_wp / - data gffh (2, 51) / 0.01439446368141_wp / - data dftq (2, 51) / 0.05481200000000_wp / - data dfth (2, 51) / -0.05481000000000_wp / - data pbcq (2, 51) / 0.11698834506861_wp / - data pbch (2, 51) / -0.11698834506861_wp / - data clsq (2, 51) / -0.01439446368141_wp / - data clsh (2, 51) / 0.01439446368141_wp / - data hcount (2, 51) / 1.00000000000000_wp / - data ascale (2, 51) / 1.00000000000000_wp / - data refcovcn(2, 51) / 0.93580947053485_wp / - data refcn (2, 51) / 0.97493375701249_wp / - data refsys (2, 51) / 1 / - data alphaiw(:,2, 51) / & - & 45.9916410_wp, 44.7450290_wp, 41.5208600_wp, 32.9820310_wp, & - & 25.3160810_wp, 19.5590470_wp, 15.4150740_wp, 12.4297230_wp, & - & 10.2444980_wp, 8.6111660_wp, 7.3634730_wp, 6.3902070_wp, & - & 4.9895020_wp, 4.0440290_wp, 3.3698710_wp, 2.8676280_wp, & - & 2.4801170_wp, 1.8150710_wp, 1.3958700_wp, 0.9043070_wp, & - & 0.6333220_wp, 0.3175040_wp, 0.1890550_wp / -! REF SbH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 51) / 0.18480068371662_wp / - data refh (3, 51) / -0.09240034185831_wp / - data gffq (3, 51) / -0.01543201581300_wp / - data gffh (3, 51) / 0.00771600790650_wp / - data dftq (3, 51) / 0.09655800000000_wp / - data dfth (3, 51) / -0.04828200000000_wp / - data pbcq (3, 51) / 0.18480068371662_wp / - data pbch (3, 51) / -0.09240034185831_wp / - data clsq (3, 51) / -0.01543201581300_wp / - data clsh (3, 51) / 0.00771600790650_wp / - data hcount (3, 51) / 2.00000000000000_wp / - data ascale (3, 51) / 1.00000000000000_wp / - data refcovcn(3, 51) / 1.87397783659382_wp / - data refcn (3, 51) / 1.95228160320121_wp / - data refsys (3, 51) / 1 / - data alphaiw(:,3, 51) / & - & 46.6496880_wp, 45.5197710_wp, 42.5927060_wp, 34.6039430_wp, & - & 27.0775160_wp, 21.2059700_wp, 16.8636310_wp, 13.6742900_wp, & - & 11.3067400_wp, 9.5188430_wp, 8.1427680_wp, 7.0635060_wp, & - & 5.5024820_wp, 4.4452150_wp, 3.6909720_wp, 3.1298080_wp, & - & 2.6978790_wp, 1.9604550_wp, 1.4994800_wp, 0.9643160_wp, & - & 0.6723070_wp, 0.3350840_wp, 0.1989840_wp / -! REF SbH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 51) / 0.23470973824995_wp / - data refh (4, 51) / -0.07823657941665_wp / - data gffq (4, 51) / -0.00985357197761_wp / - data gffh (4, 51) / 0.00328452399254_wp / - data dftq (4, 51) / 0.12434700000000_wp / - data dfth (4, 51) / -0.04144666666667_wp / - data pbcq (4, 51) / 0.23470973824995_wp / - data pbch (4, 51) / -0.07823657941665_wp / - data clsq (4, 51) / -0.00985357197761_wp / - data clsh (4, 51) / 0.00328452399254_wp / - data hcount (4, 51) / 3.00000000000000_wp / - data ascale (4, 51) / 1.00000000000000_wp / - data refcovcn(4, 51) / 2.81393944504634_wp / - data refcn (4, 51) / 2.93146774469466_wp / - data refsys (4, 51) / 1 / - data alphaiw(:,4, 51) / & - & 46.7552750_wp, 45.8323020_wp, 43.3346180_wp, 36.0394380_wp, & - & 28.7272660_wp, 22.7845200_wp, 18.2688140_wp, 14.8903330_wp, & - & 12.3496050_wp, 10.4129670_wp, 8.9123290_wp, 7.7296420_wp, & - & 6.0113260_wp, 4.8438310_wp, 4.0103740_wp, 3.3908020_wp, & - & 2.9147740_wp, 2.1053690_wp, 1.6027900_wp, 1.0241710_wp, & - & 0.7112070_wp, 0.3526470_wp, 0.2089120_wp / - data refn(51) / 4 / -! REF Te - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 52) / 0.00000000000001_wp / - data refh (1, 52) / 0.00000000000000_wp / - data gffq (1, 52) / 0.00000000000000_wp / - data gffh (1, 52) / 0.00000000000000_wp / - data dftq (1, 52) / 0.00000000000001_wp / - data dfth (1, 52) / 0.00000000000000_wp / - data pbcq (1, 52) / 0.00000000000001_wp / - data pbch (1, 52) / 0.00000000000000_wp / - data clsq (1, 52) / 0.00000000000000_wp / - data clsh (1, 52) / 0.00000000000000_wp / - data hcount (1, 52) / 0.00000000000000_wp / - data ascale (1, 52) / 1.00000000000000_wp / - data refcovcn(1, 52) / 0.00000000000000_wp / - data refcn (1, 52) / 0.00000000000000_wp / - data refsys (1, 52) / 1 / - data alphaiw(:,1, 52) / & - & 38.7558670_wp, 37.8891050_wp, 35.5765770_wp, 29.0541470_wp, & - & 22.7985480_wp, 17.8842260_wp, 14.2354170_wp, 11.5477160_wp, & - & 9.5486370_wp, 8.0375580_wp, 6.8745420_wp, 5.9631130_wp, & - & 4.6477480_wp, 3.7603970_wp, 3.1299390_wp, 2.6624490_wp, & - & 2.3034360_wp, 1.6910060_wp, 1.3067460_wp, 0.8554460_wp, & - & 0.6045040_wp, 0.3075880_wp, 0.1846460_wp / -! REF TeH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 52) / -0.00520338227711_wp / - data refh (2, 52) / 0.00520338227710_wp / - data gffq (2, 52) / -0.09115200126999_wp / - data gffh (2, 52) / 0.09115200126999_wp / - data dftq (2, 52) / -0.01560200000000_wp / - data dfth (2, 52) / 0.01560400000000_wp / - data pbcq (2, 52) / -0.00520338227711_wp / - data pbch (2, 52) / 0.00520338227710_wp / - data clsq (2, 52) / -0.09115200126999_wp / - data clsh (2, 52) / 0.09115200126999_wp / - data hcount (2, 52) / 1.00000000000000_wp / - data ascale (2, 52) / 1.00000000000000_wp / - data refcovcn(2, 52) / 0.94900106848812_wp / - data refcn (2, 52) / 0.98114838477859_wp / - data refsys (2, 52) / 1 / - data alphaiw(:,2, 52) / & - & 41.2800660_wp, 40.4036870_wp, 38.0648030_wp, 31.4147320_wp, & - & 24.9165410_wp, 19.7095440_wp, 15.7789570_wp, 12.8463230_wp, & - & 10.6436490_wp, 8.9662810_wp, 7.6680330_wp, 6.6463830_wp, & - & 5.1661270_wp, 4.1647840_wp, 3.4530650_wp, 2.9259730_wp, & - & 2.5221220_wp, 1.8367870_wp, 1.4105310_wp, 0.9154730_wp, & - & 0.6434690_wp, 0.3251430_wp, 0.1945560_wp / -! REF TeH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 52) / -0.00151877920060_wp / - data refh (3, 52) / 0.00075938960030_wp / - data gffq (3, 52) / -0.09678003345023_wp / - data gffh (3, 52) / 0.04839001672511_wp / - data dftq (3, 52) / -0.03860500000000_wp / - data dfth (3, 52) / 0.01930100000000_wp / - data pbcq (3, 52) / -0.00151877920060_wp / - data pbch (3, 52) / 0.00075938960030_wp / - data clsq (3, 52) / -0.09678003345023_wp / - data clsh (3, 52) / 0.04839001672511_wp / - data hcount (3, 52) / 2.00000000000000_wp / - data ascale (3, 52) / 1.00000000000000_wp / - data refcovcn(3, 52) / 1.89954395376061_wp / - data refcn (3, 52) / 1.96387521222899_wp / - data refsys (3, 52) / 1 / - data alphaiw(:,3, 52) / & - & 43.3767540_wp, 42.5220370_wp, 40.2233370_wp, 33.5679210_wp, & - & 26.9051580_wp, 21.4529440_wp, 17.2695530_wp, 14.1098870_wp, & - & 11.7148730_wp, 9.8784450_wp, 8.4497140_wp, 7.3210330_wp, & - & 5.6796140_wp, 4.5661840_wp, 3.7742540_wp, 3.1881760_wp, & - & 2.7398680_wp, 1.9821020_wp, 1.5140480_wp, 0.9753820_wp, & - & 0.6823680_wp, 0.3426700_wp, 0.2044490_wp / - data refn(52) / 3 / -! REF I - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 53) / 0.00000000000001_wp / - data refh (1, 53) / 0.00000000000000_wp / - data gffq (1, 53) / 0.00000000000000_wp / - data gffh (1, 53) / 0.00000000000000_wp / - data dftq (1, 53) / 0.00000000000001_wp / - data dfth (1, 53) / 0.00000000000000_wp / - data pbcq (1, 53) / 0.00000000000001_wp / - data pbch (1, 53) / 0.00000000000000_wp / - data clsq (1, 53) / 0.00000000000000_wp / - data clsh (1, 53) / 0.00000000000000_wp / - data hcount (1, 53) / 0.00000000000000_wp / - data ascale (1, 53) / 1.00000000000000_wp / - data refcovcn(1, 53) / 0.00000000000000_wp / - data refcn (1, 53) / 0.00000000000000_wp / - data refsys (1, 53) / 1 / - data alphaiw(:,1, 53) / & - & 32.5364480_wp, 32.0135530_wp, 30.5701660_wp, 26.1371840_wp, & - & 21.4024280_wp, 17.3505230_wp, 14.1439250_wp, 11.6664030_wp, & - & 9.7557500_wp, 8.2712240_wp, 7.1046010_wp, 6.1759850_wp, & - & 4.8153900_wp, 3.8867100_wp, 3.2241390_wp, 2.7330620_wp, & - & 2.3571070_wp, 1.7206990_wp, 1.3260350_wp, 0.8674990_wp, & - & 0.6140980_wp, 0.3141040_wp, 0.1892860_wp / -! REF IH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 53) / -0.18609272966361_wp / - data refh (2, 53) / 0.18609272966361_wp / - data gffq (2, 53) / -0.13740767685282_wp / - data gffh (2, 53) / 0.13740767685282_wp / - data dftq (2, 53) / -0.07928000000000_wp / - data dfth (2, 53) / 0.07928200000000_wp / - data pbcq (2, 53) / -0.18609272966361_wp / - data pbch (2, 53) / 0.18609272966361_wp / - data clsq (2, 53) / -0.13740767685282_wp / - data clsh (2, 53) / 0.13740767685282_wp / - data hcount (2, 53) / 1.00000000000000_wp / - data ascale (2, 53) / 1.00000000000000_wp / - data refcovcn(2, 53) / 0.91239969640123_wp / - data refcn (2, 53) / 0.99682171802295_wp / - data refsys (2, 53) / 1 / - data alphaiw(:,2, 53) / & - & 35.5939760_wp, 35.0391840_wp, 33.5058920_wp, 28.7725970_wp, & - & 23.6664920_wp, 19.2510560_wp, 15.7268020_wp, 12.9864250_wp, & - & 10.8631350_wp, 9.2076450_wp, 7.9032670_wp, 6.8629800_wp, & - & 5.3359890_wp, 4.2925500_wp, 3.5482480_wp, 2.9972560_wp, & - & 2.5762480_wp, 1.8666410_wp, 1.4298640_wp, 0.9275130_wp, & - & 0.6530570_wp, 0.3316710_wp, 0.1992050_wp / - data refn(53) / 2 / -! REF 1e - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 54) / -0.00000000000000_wp / - data refh (1, 54) / 0.00000000000000_wp / - data gffq (1, 54) / 0.00000000000000_wp / - data gffh (1, 54) / 0.00000000000000_wp / - data dftq (1, 54) / -0.00000000000000_wp / - data dfth (1, 54) / 0.00000000000000_wp / - data pbcq (1, 54) / -0.00000000000000_wp / - data pbch (1, 54) / 0.00000000000000_wp / - data clsq (1, 54) / 0.00000000000000_wp / - data clsh (1, 54) / 0.00000000000000_wp / - data hcount (1, 54) / 0.00000000000000_wp / - data ascale (1, 54) / 1.00000000000000_wp / - data refcovcn(1, 54) / 0.00000000000000_wp / - data refcn (1, 54) / 0.00000000000000_wp / - data refsys (1, 54) / 1 / - data alphaiw(:,1, 54) / & - & 27.3277050_wp, 27.0110760_wp, 26.1157860_wp, 23.1734500_wp, & - & 19.7140260_wp, 16.4952160_wp, 13.7782840_wp, 11.5745650_wp, & - & 9.8106950_wp, 8.3998660_wp, 7.2654260_wp, 6.3458240_wp, & - & 4.9718440_wp, 4.0169210_wp, 3.3286250_wp, 2.8159860_wp, & - & 2.4230090_wp, 1.7595470_wp, 1.3513270_wp, 0.8819580_wp, & - & 0.6246870_wp, 0.3206970_wp, 0.1938380_wp / - data refn(54) / 1 / -! REF Cs - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 55) / 0.0_wp / - data refh (1, 55) / 0.00000000000000_wp / - data gffq (1, 55) / 0.00000000000000_wp / - data gffh (1, 55) / 0.00000000000000_wp / - data dftq (1, 55) / 0.0_wp / - data dfth (1, 55) / 0.00000000000000_wp / - data pbcq (1, 55) / 0.0_wp / - data pbch (1, 55) / 0.00000000000000_wp / - data clsq (1, 55) / 0.00000000000000_wp / - data clsh (1, 55) / 0.00000000000000_wp / - data hcount (1, 55) / 0.00000000000000_wp / - data ascale (1, 55) / 1.00000000000000_wp / - data refcovcn(1, 55) / 0.00000000000000_wp / - data refcn (1, 55) / 0.00000000000000_wp / - data refsys (1, 55) / 1 / - data alphaiw(:,1, 55) / & - & 537.0897540_wp, 251.2031120_wp, 104.6716850_wp, 40.1908390_wp, & - & 24.9381150_wp, 18.3967650_wp, 14.5779860_wp, 11.9651660_wp, & - & 10.0264350_wp, 8.5234170_wp, 7.3270290_wp, 6.3574360_wp, & - & 4.8990430_wp, 3.8742590_wp, 3.1301840_wp, 2.5751510_wp, & - & 2.1515440_wp, 1.4501300_wp, 1.0384390_wp, 0.6036570_wp, & - & 0.3927120_wp, 0.1776630_wp, 0.1006850_wp / -! REF CsH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 55) / 0.44073166763575_wp / - data refh (2, 55) / -0.44073166763575_wp / - data gffq (2, 55) / 0.46524059775602_wp / - data gffh (2, 55) / -0.46524059775602_wp / - data dftq (2, 55) / 0.44691000000000_wp / - data dfth (2, 55) / -0.44691400000000_wp / - data pbcq (2, 55) / 0.44073166763575_wp / - data pbch (2, 55) / -0.44073166763575_wp / - data clsq (2, 55) / 0.46524059775602_wp / - data clsh (2, 55) / -0.46524059775602_wp / - data hcount (2, 55) / 1.00000000000000_wp / - data ascale (2, 55) / 1.00000000000000_wp / - data refcovcn(2, 55) / 0.78131762864252_wp / - data refcn (2, 55) / 0.99085899461464_wp / - data refsys (2, 55) / 1 / - data alphaiw(:,2, 55) / & - & 65.7018290_wp, 59.8918430_wp, 49.3703130_wp, 33.8726930_wp, & - & 25.2509890_wp, 19.8576040_wp, 16.1061580_wp, 13.3278610_wp, & - & 11.1931740_wp, 9.5136360_wp, 8.1692610_wp, 7.0782580_wp, & - & 5.4392600_wp, 4.2914390_wp, 3.4609450_wp, 2.8433200_wp, & - & 2.3731020_wp, 1.5968080_wp, 1.1424900_wp, 0.6636650_wp, & - & 0.4316520_wp, 0.1952610_wp, 0.1106580_wp / -! REF Cs4Cl4 - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 55) / 0.68068249931321_wp / - data refh (3, 55) / -0.68068249931321_wp / - data gffq (3, 55) / 0.60500000000000_wp / - data gffh (3, 55) / -0.60500000000000_wp / - data dftq (3, 55) / 0.68068249931321_wp / - data dfth (3, 55) / -0.68068249931321_wp / - data pbcq (3, 55) / 0.49200000000000_wp / - data pbch (3, 55) / -0.49200000000000_wp / - data clsq (3, 55) / 0.49200000000000_wp / - data clsh (3, 55) / -0.49200000000000_wp / - data hcount (3, 55) / 4.00000000000000_wp / - data ascale (3, 55) / 0.25000000000000_wp / - data refcovcn(3, 55) / 13.94000000000000_wp / - data refcn (3, 55) / 16.33600000000000_wp / - data refsys (3, 55) / 17 / - data alphaiw(:,3, 55) / & - & 159.0053270_wp, 157.1436212_wp, 151.9731787_wp, 135.7037659_wp, & - & 117.3153187_wp, 100.2482652_wp, 85.4662885_wp, 73.0126871_wp, & - & 62.6425221_wp, 54.0415555_wp, 46.9052446_wp, 40.9663710_wp, & - & 31.8279948_wp, 25.2977404_wp, 20.5185492_wp, 16.9398730_wp, & - & 14.2032476_wp, 9.6642916_wp, 6.9942505_wp, 4.1611863_wp, & - & 2.7731001_wp, 1.3285730_wp, 0.7903369_wp / - data refn(55) / 3 / -! REF Ba - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 56) / 0.0_wp / - data refh (1, 56) / 0.00000000000000_wp / - data gffq (1, 56) / 0.00000000000000_wp / - data gffh (1, 56) / 0.00000000000000_wp / - data dftq (1, 56) / 0.0_wp / - data dfth (1, 56) / 0.00000000000000_wp / - data pbcq (1, 56) / 0.0_wp / - data pbch (1, 56) / 0.00000000000000_wp / - data clsq (1, 56) / 0.00000000000000_wp / - data clsh (1, 56) / 0.00000000000000_wp / - data hcount (1, 56) / 0.00000000000000_wp / - data ascale (1, 56) / 1.00000000000000_wp / - data refcovcn(1, 56) / 0.00000000000000_wp / - data refcn (1, 56) / 0.00000000000000_wp / - data refsys (1, 56) / 1 / - data alphaiw(:,1, 56) / & - & 288.2408830_wp, 220.1240810_wp, 131.4902760_wp, 55.2586600_wp, & - & 31.5893280_wp, 21.6257080_wp, 16.3339130_wp, 13.0455460_wp, & - & 10.7783530_wp, 9.1050960_wp, 7.8133370_wp, 6.7850620_wp, & - & 5.2566000_wp, 4.1863800_wp, 3.4065330_wp, 2.8211540_wp, & - & 2.3711900_wp, 1.6174560_wp, 1.1682080_wp, 0.6862840_wp, & - & 0.4490360_wp, 0.2044320_wp, 0.1161510_wp / -! REF BaH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 56) / 0.39462085293344_wp / - data refh (2, 56) / -0.39462085293344_wp / - data gffq (2, 56) / 0.42198236936188_wp / - data gffh (2, 56) / -0.42198236936188_wp / - data dftq (2, 56) / 0.34401400000000_wp / - data dfth (2, 56) / -0.34401600000000_wp / - data pbcq (2, 56) / 0.39462085293344_wp / - data pbch (2, 56) / -0.39462085293344_wp / - data clsq (2, 56) / 0.42198236936188_wp / - data clsh (2, 56) / -0.42198236936188_wp / - data hcount (2, 56) / 1.00000000000000_wp / - data ascale (2, 56) / 1.00000000000000_wp / - data refcovcn(2, 56) / 0.78501458609867_wp / - data refcn (2, 56) / 0.97966156728304_wp / - data refsys (2, 56) / 1 / - data alphaiw(:,2, 56) / & - & 309.5716070_wp, 175.3545830_wp, 94.6066250_wp, 46.0830780_wp, & - & 30.0147260_wp, 22.0684410_wp, 17.2886740_wp, 14.0639130_wp, & - & 11.7253160_wp, 9.9472460_wp, 8.5510400_wp, 7.4290820_wp, & - & 5.7511370_wp, 4.5735640_wp, 3.7161310_wp, 3.0735940_wp, & - & 2.5806020_wp, 1.7570230_wp, 1.2676610_wp, 0.7440160_wp, & - & 0.4866820_wp, 0.2215860_wp, 0.1259200_wp / -! REF BaH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 56) / 0.56717887047949_wp / - data refh (3, 56) / -0.28358943523975_wp / - data gffq (3, 56) / 0.63397117832958_wp / - data gffh (3, 56) / -0.31698558916479_wp / - data dftq (3, 56) / 0.80245000000000_wp / - data dfth (3, 56) / -0.40123000000000_wp / - data pbcq (3, 56) / 0.56717887047949_wp / - data pbch (3, 56) / -0.28358943523975_wp / - data clsq (3, 56) / 0.63397117832958_wp / - data clsh (3, 56) / -0.31698558916479_wp / - data hcount (3, 56) / 2.00000000000000_wp / - data ascale (3, 56) / 1.00000000000000_wp / - data refcovcn(3, 56) / 1.47819220471197_wp / - data refcn (3, 56) / 1.84668170996467_wp / - data refsys (3, 56) / 1 / - data alphaiw(:,3, 56) / & - & 66.9605790_wp, 63.0034800_wp, 54.8221920_wp, 39.7272000_wp, & - & 29.6372990_wp, 23.0260300_wp, 18.4860590_wp, 15.2106190_wp, & - & 12.7502140_wp, 10.8439290_wp, 9.3316440_wp, 8.1096160_wp, & - & 6.2753070_wp, 4.9860280_wp, 4.0475020_wp, 3.3448150_wp, & - & 2.8062400_wp, 1.9080120_wp, 1.3753850_wp, 0.8064740_wp, & - & 0.5272920_wp, 0.2399460_wp, 0.1363100_wp / -! REF Ba4O4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 56) / 0.62956728884112 / - data refh (4, 56) / -0.62956728884112 / - data gffq (4, 56) / 0.82000000000000 / - data gffh (4, 56) / -0.82000000000000 / - data dftq (4, 56) / 0.62956728884112 / - data dfth (4, 56) / -0.62956728884112 / - data pbcq (4, 56) / 0.52800000000000 / - data pbch (4, 56) / -0.52800000000000 / - data clsq (4, 56) / 0.52800000000000 / - data clsh (4, 56) / -0.52800000000000 / - data hcount (4, 56) / 4.00000000000000 / - data ascale (4, 56) / 0.25000000000000 / - data refcovcn(4, 56) / 14.67700000000000 / - data refcn (4, 56) / 17.41200000000000 / - data refsys (4, 56) / 9 / - data alphaiw(:,4, 56) / & - & 155.5094396_wp, 152.2957198_wp, 143.9110133_wp, 121.2148688_wp, & - & 100.0521440_wp, 83.2245940_wp, 70.1280996_wp, 60.7626607_wp, & - & 51.5155269_wp, 44.7636011_wp, 39.1938022_wp, 34.5522205_wp, & - & 27.3444515_wp, 22.1012480_wp, 18.1884416_wp, 15.2025580_wp, & - & 12.8788334_wp, 8.9266992_wp, 6.5294153_wp, 3.9103194_wp, & - & 2.5946296_wp, 1.2081345_wp, 0.6957280_wp / - data refn(56) / 4 / -! REF La - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 57) / -0.00000000016424_wp / - data refh (1, 57) / 0.00000000000000_wp / - data gffq (1, 57) / 0.00000000000000_wp / - data gffh (1, 57) / 0.00000000000000_wp / - data dftq (1, 57) / -0.00000000016424_wp / - data dfth (1, 57) / 0.00000000000000_wp / - data pbcq (1, 57) / -0.00000000016424_wp / - data pbch (1, 57) / 0.00000000000000_wp / - data clsq (1, 57) / 0.00000000000000_wp / - data clsh (1, 57) / 0.00000000000000_wp / - data hcount (1, 57) / 0.00000000000000_wp / - data ascale (1, 57) / 1.00000000000000_wp / - data refcovcn(1, 57) / 0.00000000000000_wp / - data refcn (1, 57) / 0.00000000000000_wp / - data refsys (1, 57) / 1 / - data alphaiw(:,1, 57) / & - & 215.8140220_wp, 176.8449270_wp, 118.3158760_wp, 56.5506640_wp, & - & 33.7025040_wp, 23.2152200_wp, 17.4335570_wp, 13.8111350_wp, & - & 11.3289880_wp, 9.5173300_wp, 8.1343090_wp, 7.0437020_wp, & - & 5.4382140_wp, 4.3231050_wp, 3.5139470_wp, 2.9079640_wp, & - & 2.4428210_wp, 1.6648090_wp, 1.2017740_wp, 0.7056550_wp, & - & 0.4616280_wp, 0.2101180_wp, 0.1193250_wp / -! REF LaH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 57) / 0.14182729573672_wp / - data refh (2, 57) / -0.07091364828303_wp / - data gffq (2, 57) / 0.65599616057853_wp / - data gffh (2, 57) / -0.32799808028927_wp / - data dftq (2, 57) / 0.59641000000000_wp / - data dfth (2, 57) / -0.29819600000000_wp / - data pbcq (2, 57) / 0.14182729573672_wp / - data pbch (2, 57) / -0.07091364828303_wp / - data clsq (2, 57) / 0.65599616057853_wp / - data clsh (2, 57) / -0.32799808028927_wp / - data hcount (2, 57) / 2.00000000000000_wp / - data ascale (2, 57) / 1.00000000000000_wp / - data refcovcn(2, 57) / 1.60493415835961_wp / - data refcn (2, 57) / 1.93733589109731_wp / - data refsys (2, 57) / 1 / - data alphaiw(:,2, 57) / & - & 174.1703670_wp, 109.8104790_wp, 78.4184010_wp, 48.3320410_wp, & - & 33.8987960_wp, 25.4468050_wp, 19.9742230_wp, 16.1822840_wp, & - & 13.4194490_wp, 11.3279880_wp, 9.6974550_wp, 8.3967050_wp, & - & 6.4683870_wp, 5.1269150_wp, 4.1557730_wp, 3.4309420_wp, & - & 2.8764740_wp, 1.9535170_wp, 1.4072110_wp, 0.8245040_wp, & - & 0.5388600_wp, 0.2450480_wp, 0.1391110_wp / -! REF LaH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 57) / 0.61948745805358_wp / - data refh (3, 57) / -0.20649581935119_wp / - data gffq (3, 57) / 0.83084860530330_wp / - data gffh (3, 57) / -0.27694953510110_wp / - data dftq (3, 57) / 0.90461800000000_wp / - data dfth (3, 57) / -0.30154533333333_wp / - data pbcq (3, 57) / 0.61948745805358_wp / - data pbch (3, 57) / -0.20649581935119_wp / - data clsq (3, 57) / 0.83084860530330_wp / - data clsh (3, 57) / -0.27694953510110_wp / - data hcount (3, 57) / 3.00000000000000_wp / - data ascale (3, 57) / 1.00000000000000_wp / - data refcovcn(3, 57) / 2.41715875994685_wp / - data refcn (3, 57) / 2.91753935596640_wp / - data refsys (3, 57) / 1 / - data alphaiw(:,3, 57) / & - & 66.6599540_wp, 64.3784460_wp, 58.7168170_wp, 45.1581050_wp, & - & 34.3061210_wp, 26.6622110_wp, 21.2769290_wp, 17.3778510_wp, & - & 14.4673110_wp, 12.2338560_wp, 10.4793230_wp, 9.0738430_wp, & - & 6.9849920_wp, 5.5308960_wp, 4.4789930_wp, 3.6947640_wp, & - & 3.0955470_wp, 2.0997350_wp, 1.5114130_wp, 0.8848790_wp, & - & 0.5781220_wp, 0.2628230_wp, 0.1491850_wp / - data refn(57) / 3 / -! REF CeH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 58) / 0.54768224095698_wp / - data refh (1, 58) / -0.18256074698566_wp / - data gffq (1, 58) / 0.78733393312177_wp / - data gffh (1, 58) / -0.26244464437392_wp / - data dftq (1, 58) / 0.54768224095698_wp / - data dfth (1, 58) / -0.18256074698566_wp / - data pbcq (1, 58) / 0.54768224095698_wp / - data pbch (1, 58) / -0.18256074698566_wp / - data clsq (1, 58) / 0.78733393312177_wp / - data clsh (1, 58) / -0.26244464437392_wp / - data hcount (1, 58) / 3.00000000000000_wp / - data ascale (1, 58) / 1.00000000000000_wp / - data refcovcn(1, 58) / 2.32446531201143_wp / - data refcn (1, 58) / 2.79905712137645_wp / - data refsys (1, 58) / 1 / - data alphaiw(:,1, 58) / & - & 63.1803350_wp, 60.8655150_wp, 55.6077000_wp, 42.9730420_wp, & - & 32.8160560_wp, 25.6410650_wp, 20.5717660_wp, 16.8914020_wp, & - & 14.1378050_wp, 12.0210120_wp, 10.3558470_wp, 9.0204850_wp, & - & 7.0330480_wp, 5.6466750_wp, 4.6410990_wp, 3.8887730_wp, & - & 3.3113370_wp, 2.3420650_wp, 1.7576480_wp, 1.1111050_wp, & - & 0.7737220_wp, 0.3918750_wp, 0.2365100_wp / - data refn(58) / 1 / -! REF Pr - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 59) / -0.00000000021208_wp / - data refh (1, 59) / 0.00000000000000_wp / - data gffq (1, 59) / 0.00000000000000_wp / - data gffh (1, 59) / 0.00000000000000_wp / - data dftq (1, 59) / -0.00000000021208_wp / - data dfth (1, 59) / 0.00000000000000_wp / - data pbcq (1, 59) / -0.00000000021208_wp / - data pbch (1, 59) / 0.00000000000000_wp / - data clsq (1, 59) / 0.00000000000000_wp / - data clsh (1, 59) / 0.00000000000000_wp / - data hcount (1, 59) / 0.00000000000000_wp / - data ascale (1, 59) / 1.00000000000000_wp / - data refcovcn(1, 59) / 0.00000000000000_wp / - data refcn (1, 59) / 0.00000000000000_wp / - data refsys (1, 59) / 1 / - data alphaiw(:,1, 59) / & - & 253.6075830_wp, 185.3478080_wp, 117.3131200_wp, 51.4986990_wp, & - & 29.5194860_wp, 20.1469030_wp, 15.2121030_wp, 12.1925180_wp, & - & 10.1406100_wp, 8.6417550_wp, 7.4910100_wp, 6.5762820_wp, & - & 5.2119620_wp, 4.2469660_wp, 3.5345800_wp, 2.9924220_wp, & - & 2.5699090_wp, 1.8461480_wp, 1.3998220_wp, 0.8963550_wp, & - & 0.6292150_wp, 0.3225380_wp, 0.1960510_wp / -! REF PrH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 59) / 0.56091390202022_wp / - data refh (2, 59) / -0.18697130067341_wp / - data gffq (2, 59) / 0.78255214121928_wp / - data gffh (2, 59) / -0.26085071373976_wp / - data dftq (2, 59) / 0.87928200000000_wp / - data dfth (2, 59) / -0.29309766666667_wp / - data pbcq (2, 59) / 0.56091390202022_wp / - data pbch (2, 59) / -0.18697130067341_wp / - data clsq (2, 59) / 0.78255214121928_wp / - data clsh (2, 59) / -0.26085071373976_wp / - data hcount (2, 59) / 3.00000000000000_wp / - data ascale (2, 59) / 1.00000000000000_wp / - data refcovcn(2, 59) / 2.44976242184767_wp / - data refcn (2, 59) / 2.94245250980475_wp / - data refsys (2, 59) / 1 / - data alphaiw(:,2, 59) / & - & 61.2373490_wp, 58.9335430_wp, 53.9743400_wp, 41.9343430_wp, & - & 32.1281250_wp, 25.1481370_wp, 20.2000000_wp, 16.6031610_wp, & - & 13.9109010_wp, 11.8406070_wp, 10.2112030_wp, 8.9035100_wp, & - & 6.9541880_wp, 5.5908190_wp, 4.5991840_wp, 3.8553720_wp, & - & 3.2832050_wp, 2.3202580_wp, 1.7385060_wp, 1.0952390_wp, & - & 0.7607110_wp, 0.3842190_wp, 0.2318250_wp / - data refn(59) / 2 / -! REF Nd - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 60) / -0.00000000019384_wp / - data refh (1, 60) / 0.00000000000000_wp / - data gffq (1, 60) / 0.00000000000000_wp / - data gffh (1, 60) / 0.00000000000000_wp / - data dftq (1, 60) / -0.00000000019384_wp / - data dfth (1, 60) / 0.00000000000000_wp / - data pbcq (1, 60) / -0.00000000019384_wp / - data pbch (1, 60) / 0.00000000000000_wp / - data clsq (1, 60) / 0.00000000000000_wp / - data clsh (1, 60) / 0.00000000000000_wp / - data hcount (1, 60) / 0.00000000000000_wp / - data ascale (1, 60) / 1.00000000000000_wp / - data refcovcn(1, 60) / 0.00000000000000_wp / - data refcn (1, 60) / 0.00000000000000_wp / - data refsys (1, 60) / 1 / - data alphaiw(:,1, 60) / & - & 224.5762180_wp, 179.2684400_wp, 114.5509860_wp, 50.7711900_wp, & - & 29.0959830_wp, 19.8086410_wp, 14.9251210_wp, 11.9483050_wp, & - & 9.9338740_wp, 8.4673600_wp, 7.3439400_wp, 6.4519280_wp, & - & 5.1215350_wp, 4.1790220_wp, 3.4814770_wp, 2.9491840_wp, & - & 2.5333290_wp, 1.8187150_wp, 1.3768350_wp, 0.8783290_wp, & - & 0.6146620_wp, 0.3138300_wp, 0.1905480_wp / -! REF NdH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 60) / 0.57175663319949_wp / - data refh (2, 60) / -0.19058554439983_wp / - data gffq (2, 60) / 0.78608430866652_wp / - data gffh (2, 60) / -0.26202810288884_wp / - data dftq (2, 60) / 0.87300100000000_wp / - data dfth (2, 60) / -0.29100533333333_wp / - data pbcq (2, 60) / 0.57175663319949_wp / - data pbch (2, 60) / -0.19058554439983_wp / - data clsq (2, 60) / 0.78608430866652_wp / - data clsh (2, 60) / -0.26202810288884_wp / - data hcount (2, 60) / 3.00000000000000_wp / - data ascale (2, 60) / 1.00000000000000_wp / - data refcovcn(2, 60) / 2.45621204848065_wp / - data refcn (2, 60) / 2.94550013327159_wp / - data refsys (2, 60) / 1 / - data alphaiw(:,2, 60) / & - & 59.8908920_wp, 57.8663720_wp, 53.0214580_wp, 41.2308960_wp, & - & 31.6026170_wp, 24.7396280_wp, 19.8738380_wp, 16.3389450_wp, & - & 13.6950980_wp, 11.6632880_wp, 10.0646540_wp, 8.7815920_wp, & - & 6.8677690_wp, 5.5271730_wp, 4.5502380_wp, 3.8160260_wp, & - & 3.2502340_wp, 2.2958240_wp, 1.7180490_wp, 1.0790660_wp, & - & 0.7475530_wp, 0.3762800_wp, 0.2268030_wp / - data refn(60) / 2 / -! REF Pm - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 61) / -0.00000000047809_wp / - data refh (1, 61) / 0.00000000000000_wp / - data gffq (1, 61) / 0.00000000000000_wp / - data gffh (1, 61) / 0.00000000000000_wp / - data dftq (1, 61) / -0.00000000047809_wp / - data dfth (1, 61) / 0.00000000000000_wp / - data pbcq (1, 61) / -0.00000000047809_wp / - data pbch (1, 61) / 0.00000000000000_wp / - data clsq (1, 61) / 0.00000000000000_wp / - data clsh (1, 61) / 0.00000000000000_wp / - data hcount (1, 61) / 0.00000000000000_wp / - data ascale (1, 61) / 1.00000000000000_wp / - data refcovcn(1, 61) / 0.00000000000000_wp / - data refcn (1, 61) / 0.00000000000000_wp / - data refsys (1, 61) / 1 / - data alphaiw(:,1, 61) / & - & 216.5540280_wp, 174.0685600_wp, 112.0657200_wp, 49.9521540_wp, & - & 28.5964740_wp, 19.4194800_wp, 14.6027420_wp, 11.6781260_wp, & - & 9.7072940_wp, 8.2773840_wp, 7.1844350_wp, 6.3175570_wp, & - & 5.0245550_wp, 4.1068450_wp, 3.4257530_wp, 2.9044660_wp, & - & 2.4960780_wp, 1.7917290_wp, 1.3546830_wp, 0.8610840_wp, & - & 0.6005800_wp, 0.3050960_wp, 0.1848870_wp / -! REF PmH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 61) / 0.57848494573230_wp / - data refh (2, 61) / -0.19282831524410_wp / - data gffq (2, 61) / 0.79124653412356_wp / - data gffh (2, 61) / -0.26374884470785_wp / - data dftq (2, 61) / 0.88544700000000_wp / - data dfth (2, 61) / -0.29514800000000_wp / - data pbcq (2, 61) / 0.57848494573230_wp / - data pbch (2, 61) / -0.19282831524410_wp / - data clsq (2, 61) / 0.79124653412356_wp / - data clsh (2, 61) / -0.26374884470785_wp / - data hcount (2, 61) / 3.00000000000000_wp / - data ascale (2, 61) / 1.00000000000000_wp / - data refcovcn(2, 61) / 2.45653273553474_wp / - data refcn (2, 61) / 2.94127110730758_wp / - data refsys (2, 61) / 1 / - data alphaiw(:,2, 61) / & - & 57.9857080_wp, 56.0520210_wp, 51.4036550_wp, 40.1715870_wp, & - & 30.9043600_wp, 24.2360810_wp, 19.4864830_wp, 16.0303390_wp, & - & 13.4446280_wp, 11.4577250_wp, 9.8945360_wp, 8.6397290_wp, & - & 6.7667310_wp, 5.4526280_wp, 4.4930820_wp, 3.7704490_wp, & - & 3.2125050_wp, 2.2688980_wp, 1.6962120_wp, 1.0622980_wp, & - & 0.7339400_wp, 0.3678790_wp, 0.2213700_wp / - data refn(61) / 2 / -! REF Sm - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 62) / -0.00000000067069_wp / - data refh (1, 62) / 0.00000000000000_wp / - data gffq (1, 62) / 0.00000000000000_wp / - data gffh (1, 62) / 0.00000000000000_wp / - data dftq (1, 62) / -0.00000000067069_wp / - data dfth (1, 62) / 0.00000000000000_wp / - data pbcq (1, 62) / -0.00000000067069_wp / - data pbch (1, 62) / 0.00000000000000_wp / - data clsq (1, 62) / 0.00000000000000_wp / - data clsh (1, 62) / 0.00000000000000_wp / - data hcount (1, 62) / 0.00000000000000_wp / - data ascale (1, 62) / 1.00000000000000_wp / - data refcovcn(1, 62) / 0.00000000000000_wp / - data refcn (1, 62) / 0.00000000000000_wp / - data refsys (1, 62) / 1 / - data alphaiw(:,1, 62) / & - & 209.4821630_wp, 169.3264270_wp, 109.7496270_wp, 49.1677750_wp, & - & 28.1221600_wp, 19.0508730_wp, 14.2954700_wp, 11.4178440_wp, & - & 9.4862320_wp, 8.0895200_wp, 7.0245330_wp, 6.1810260_wp, & - & 4.9234940_wp, 4.0299890_wp, 3.3654240_wp, 2.8555240_wp, & - & 2.4550980_wp, 1.7622060_wp, 1.3308620_wp, 0.8430750_wp, & - & 0.5860700_wp, 0.2961160_wp, 0.1790130_wp / -! REF SmH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 62) / 0.58363743729144_wp / - data refh (2, 62) / -0.19454581243048_wp / - data gffq (2, 62) / 0.78972506109909_wp / - data gffh (2, 62) / -0.26324168703303_wp / - data dftq (2, 62) / 0.87510600000000_wp / - data dfth (2, 62) / -0.29170100000000_wp / - data pbcq (2, 62) / 0.58363743729144_wp / - data pbch (2, 62) / -0.19454581243048_wp / - data clsq (2, 62) / 0.78972506109909_wp / - data clsh (2, 62) / -0.26324168703303_wp / - data hcount (2, 62) / 3.00000000000000_wp / - data ascale (2, 62) / 1.00000000000000_wp / - data refcovcn(2, 62) / 2.45472309204146_wp / - data refcn (2, 62) / 2.92998749109076_wp / - data refsys (2, 62) / 1 / - data alphaiw(:,2, 62) / & - & 60.4975550_wp, 56.8914260_wp, 51.7310830_wp, 40.1100700_wp, & - & 30.7211290_wp, 24.0196790_wp, 19.2720050_wp, 15.8320160_wp, & - & 13.2674100_wp, 11.3021990_wp, 9.7592770_wp, 8.5225050_wp, & - & 6.6783810_wp, 5.3848030_wp, 4.4395640_wp, 3.7268880_wp, & - & 3.1759310_wp, 2.2423610_wp, 1.6746190_wp, 1.0457120_wp, & - & 0.7204260_wp, 0.3593990_wp, 0.2157950_wp / - data refn(62) / 2 / -! REF Eu - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 63) / -0.00000000029832_wp / - data refh (1, 63) / 0.00000000000000_wp / - data gffq (1, 63) / 0.00000000000000_wp / - data gffh (1, 63) / 0.00000000000000_wp / - data dftq (1, 63) / -0.00000000029832_wp / - data dfth (1, 63) / 0.00000000000000_wp / - data pbcq (1, 63) / -0.00000000029832_wp / - data pbch (1, 63) / 0.00000000000000_wp / - data clsq (1, 63) / 0.00000000000000_wp / - data clsh (1, 63) / 0.00000000000000_wp / - data hcount (1, 63) / 0.00000000000000_wp / - data ascale (1, 63) / 1.00000000000000_wp / - data refcovcn(1, 63) / 0.00000000000000_wp / - data refcn (1, 63) / 0.00000000000000_wp / - data refsys (1, 63) / 1 / - data alphaiw(:,1, 63) / & - & 203.2111900_wp, 165.0774090_wp, 107.6941350_wp, 48.4835280_wp, & - & 27.7173710_wp, 18.7379040_wp, 14.0329820_wp, 11.1932480_wp, & - & 9.2933470_wp, 7.9237680_wp, 6.8819260_wp, 6.0580060_wp, & - & 4.8307140_wp, 3.9582910_wp, 3.3084100_wp, 2.8088210_wp, & - & 2.4157350_wp, 1.7336990_wp, 1.3079430_wp, 0.8259450_wp, & - & 0.5723790_wp, 0.2877150_wp, 0.1735300_wp / -! REF EuH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 63) / 0.14255010862838_wp / - data refh (2, 63) / -0.07127505431420_wp / - data gffq (2, 63) / 0.65326281414848_wp / - data gffh (2, 63) / -0.32663140707424_wp / - data dftq (2, 63) / 0.65370700000000_wp / - data dfth (2, 63) / -0.32684400000000_wp / - data pbcq (2, 63) / 0.14255010862838_wp / - data pbch (2, 63) / -0.07127505431420_wp / - data clsq (2, 63) / 0.65326281414848_wp / - data clsh (2, 63) / -0.32663140707424_wp / - data hcount (2, 63) / 2.00000000000000_wp / - data ascale (2, 63) / 1.00000000000000_wp / - data refcovcn(2, 63) / 1.53272635693059_wp / - data refcn (2, 63) / 1.82859934010382_wp / - data refsys (2, 63) / 1 / - data alphaiw(:,2, 63) / & - & 58.3846820_wp, 55.5074830_wp, 48.9596600_wp, 35.5239180_wp, & - & 26.2422590_wp, 20.2406920_wp, 16.2113610_wp, 13.3691670_wp, & - & 11.2734740_wp, 9.6705860_wp, 8.4080470_wp, 7.3900200_wp, & - & 5.8559040_wp, 4.7635490_wp, 3.9543760_wp, 3.3370760_wp, & - & 2.8551160_wp, 2.0281870_wp, 1.5187450_wp, 0.9491330_wp, & - & 0.6530540_wp, 0.3246600_wp, 0.1946040_wp / - data refn(63) / 2 / -! REF Gd - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 64) / -0.00000000020011_wp / - data refh (1, 64) / 0.00000000000000_wp / - data gffq (1, 64) / 0.00000000000000_wp / - data gffh (1, 64) / 0.00000000000000_wp / - data dftq (1, 64) / -0.00000000020011_wp / - data dfth (1, 64) / 0.00000000000000_wp / - data pbcq (1, 64) / -0.00000000020011_wp / - data pbch (1, 64) / 0.00000000000000_wp / - data clsq (1, 64) / 0.00000000000000_wp / - data clsh (1, 64) / 0.00000000000000_wp / - data hcount (1, 64) / 0.00000000000000_wp / - data ascale (1, 64) / 1.00000000000000_wp / - data refcovcn(1, 64) / 0.00000000000000_wp / - data refcn (1, 64) / 0.00000000000000_wp / - data refsys (1, 64) / 1 / - data alphaiw(:,1, 64) / & - & 141.8420640_wp, 116.8571040_wp, 82.4531150_wp, 42.8638860_wp, & - & 26.4230410_wp, 18.5963810_wp, 14.2465310_wp, 11.5139220_wp, & - & 9.6332520_wp, 8.2500980_wp, 7.1830900_wp, 6.3311290_wp, & - & 5.0514610_wp, 4.1367300_wp, 3.4541820_wp, 2.9295050_wp, & - & 2.5169890_wp, 1.8023770_wp, 1.3572570_wp, 0.8545860_wp, & - & 0.5909780_wp, 0.2962180_wp, 0.1784510_wp / -! REF GdH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 64) / 0.58503142163331_wp / - data refh (2, 64) / -0.19501047387777_wp / - data gffq (2, 64) / 0.78994446367069_wp / - data gffh (2, 64) / -0.26331482122356_wp / - data dftq (2, 64) / 0.81693300000000_wp / - data dfth (2, 64) / -0.27231133333333_wp / - data pbcq (2, 64) / 0.58503142163331_wp / - data pbch (2, 64) / -0.19501047387777_wp / - data clsq (2, 64) / 0.78994446367069_wp / - data clsh (2, 64) / -0.26331482122356_wp / - data hcount (2, 64) / 3.00000000000000_wp / - data ascale (2, 64) / 1.00000000000000_wp / - data refcovcn(2, 64) / 2.41754019361739_wp / - data refcn (2, 64) / 2.87315743546354_wp / - data refsys (2, 64) / 1 / - data alphaiw(:,2, 64) / & - & 59.9521870_wp, 57.6299620_wp, 52.3452910_wp, 40.4588930_wp, & - & 30.8901980_wp, 24.0499010_wp, 19.2156040_wp, 15.7302290_wp, & - & 13.1464310_wp, 11.1770130_wp, 9.6378050_wp, 8.4085080_wp, & - & 6.5823240_wp, 5.3050770_wp, 4.3727770_wp, 3.6698530_wp, & - & 3.1261280_wp, 2.2035920_wp, 1.6416690_wp, 1.0191840_wp, & - & 0.6982840_wp, 0.3451090_wp, 0.2062760_wp / - data refn(64) / 2 / -! REF Tb - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 65) / -0.00000000017383_wp / - data refh (1, 65) / 0.00000000000000_wp / - data gffq (1, 65) / 0.00000000000000_wp / - data gffh (1, 65) / 0.00000000000000_wp / - data dftq (1, 65) / -0.00000000017383_wp / - data dfth (1, 65) / 0.00000000000000_wp / - data pbcq (1, 65) / -0.00000000017383_wp / - data pbch (1, 65) / 0.00000000000000_wp / - data clsq (1, 65) / 0.00000000000000_wp / - data clsh (1, 65) / 0.00000000000000_wp / - data hcount (1, 65) / 0.00000000000000_wp / - data ascale (1, 65) / 1.00000000000000_wp / - data refcovcn(1, 65) / 0.00000000000000_wp / - data refcn (1, 65) / 0.00000000000000_wp / - data refsys (1, 65) / 1 / - data alphaiw(:,1, 65) / & - & 229.3015960_wp, 148.7572060_wp, 83.8992590_wp, 37.7525280_wp, & - & 23.0411680_wp, 16.4030610_wp, 12.7361960_wp, 10.4183080_wp, & - & 8.8072510_wp, 7.6095540_wp, 6.6757310_wp, 5.9225500_wp, & - & 4.7760310_wp, 3.9431820_wp, 3.3133000_wp, 2.8236490_wp, & - & 2.4350780_wp, 1.7540070_wp, 1.3245690_wp, 0.8351270_wp, & - & 0.5770300_wp, 0.2882710_wp, 0.1732830_wp / -! REF TbH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 65) / 0.60523146786190_wp / - data refh (2, 65) / -0.20174382262063_wp / - data gffq (2, 65) / 0.79462439284960_wp / - data gffh (2, 65) / -0.26487479761653_wp / - data dftq (2, 65) / 0.89352700000000_wp / - data dfth (2, 65) / -0.29784333333333_wp / - data pbcq (2, 65) / 0.60523146786190_wp / - data pbch (2, 65) / -0.20174382262063_wp / - data clsq (2, 65) / 0.79462439284960_wp / - data clsh (2, 65) / -0.26487479761653_wp / - data hcount (2, 65) / 3.00000000000000_wp / - data ascale (2, 65) / 1.00000000000000_wp / - data refcovcn(2, 65) / 2.45190848719608_wp / - data refcn (2, 65) / 2.90861742800663_wp / - data refsys (2, 65) / 1 / - data alphaiw(:,2, 65) / & - & 55.7777620_wp, 53.9540020_wp, 49.4627260_wp, 38.5259830_wp, & - & 29.5462910_wp, 23.1049190_wp, 18.5294200_wp, 15.2134150_wp, & - & 12.7449150_wp, 10.8576310_wp, 9.3793010_wp, 8.1965330_wp, & - & 6.4356150_wp, 5.2004630_wp, 4.2962800_wp, 3.6126080_wp, & - & 3.0823350_wp, 2.1790430_wp, 1.6261760_wp, 1.0110080_wp, & - & 0.6927930_wp, 0.3420770_wp, 0.2042870_wp / - data refn(65) / 2 / -! REF Dy - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 66) / -0.00000000016680_wp / - data refh (1, 66) / 0.00000000000000_wp / - data gffq (1, 66) / 0.00000000000000_wp / - data gffh (1, 66) / 0.00000000000000_wp / - data dftq (1, 66) / -0.00000000016680_wp / - data dfth (1, 66) / 0.00000000000000_wp / - data pbcq (1, 66) / -0.00000000016680_wp / - data pbch (1, 66) / 0.00000000000000_wp / - data clsq (1, 66) / 0.00000000000000_wp / - data clsh (1, 66) / 0.00000000000000_wp / - data hcount (1, 66) / 0.00000000000000_wp / - data ascale (1, 66) / 1.00000000000000_wp / - data refcovcn(1, 66) / 0.00000000000000_wp / - data refcn (1, 66) / 0.00000000000000_wp / - data refsys (1, 66) / 1 / - data alphaiw(:,1, 66) / & - & 232.4656730_wp, 135.1836000_wp, 80.1286950_wp, 37.7486970_wp, & - & 23.2434510_wp, 16.5330840_wp, 12.7969630_wp, 10.4341740_wp, & - & 8.7966470_wp, 7.5842480_wp, 6.6428660_wp, 5.8863450_wp, & - & 4.7393580_wp, 3.9091410_wp, 3.2824410_wp, 2.7957150_wp, & - & 2.4096230_wp, 1.7330220_wp, 1.3064720_wp, 0.8207680_wp, & - & 0.5653110_wp, 0.2809900_wp, 0.1685370_wp / -! REF DyH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 66) / 0.61019655094139_wp / - data refh (2, 66) / -0.20339885031380_wp / - data gffq (2, 66) / 0.79518107342432_wp / - data gffh (2, 66) / -0.26506035780811_wp / - data dftq (2, 66) / 0.87225900000000_wp / - data dfth (2, 66) / -0.29075266666667_wp / - data pbcq (2, 66) / 0.61019655094139_wp / - data pbch (2, 66) / -0.20339885031380_wp / - data clsq (2, 66) / 0.79518107342432_wp / - data clsh (2, 66) / -0.26506035780811_wp / - data hcount (2, 66) / 3.00000000000000_wp / - data ascale (2, 66) / 1.00000000000000_wp / - data refcovcn(2, 66) / 2.44535641509585_wp / - data refcn (2, 66) / 2.89653794321150_wp / - data refsys (2, 66) / 1 / - data alphaiw(:,2, 66) / & - & 60.4090430_wp, 55.9872550_wp, 50.3819660_wp, 38.5219880_wp, & - & 29.3573150_wp, 22.8882210_wp, 18.3247830_wp, 15.0311820_wp, & - & 12.5861420_wp, 10.7203330_wp, 9.2606660_wp, 8.0937380_wp, & - & 6.3571910_wp, 5.1389330_wp, 4.2464670_wp, 3.5710020_wp, & - & 3.0465710_wp, 2.1519680_wp, 1.6036830_wp, 0.9935670_wp, & - & 0.6786190_wp, 0.3332680_wp, 0.1985350_wp / - data refn(66) / 2 / -! REF Ho - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 67) / -0.00000000016492_wp / - data refh (1, 67) / 0.00000000000000_wp / - data gffq (1, 67) / 0.00000000000000_wp / - data gffh (1, 67) / 0.00000000000000_wp / - data dftq (1, 67) / -0.00000000016492_wp / - data dfth (1, 67) / 0.00000000000000_wp / - data pbcq (1, 67) / -0.00000000016492_wp / - data pbch (1, 67) / 0.00000000000000_wp / - data clsq (1, 67) / 0.00000000000000_wp / - data clsh (1, 67) / 0.00000000000000_wp / - data hcount (1, 67) / 0.00000000000000_wp / - data ascale (1, 67) / 1.00000000000000_wp / - data refcovcn(1, 67) / 0.00000000000000_wp / - data refcn (1, 67) / 0.00000000000000_wp / - data refsys (1, 67) / 1 / - data alphaiw(:,1, 67) / & - & 174.3579710_wp, 145.3475730_wp, 98.3386140_wp, 45.6653390_wp, & - & 26.1535730_wp, 17.5697070_wp, 13.0686310_wp, 10.3734350_wp, & - & 8.5909150_wp, 7.3206360_wp, 6.3633450_wp, 5.6111750_wp, & - & 4.4954000_wp, 3.7014620_wp, 3.1066380_wp, 2.6458480_wp, & - & 2.2803750_wp, 1.6387150_wp, 1.2329370_wp, 0.7701030_wp, & - & 0.5271880_wp, 0.2591200_wp, 0.1545480_wp / -! REF HoH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 67) / 0.62162856785073_wp / - data refh (2, 67) / -0.20720952261691_wp / - data gffq (2, 67) / 0.80930480242405_wp / - data gffh (2, 67) / -0.26976826747468_wp / - data dftq (2, 67) / 0.90057300000000_wp / - data dfth (2, 67) / -0.30018866666667_wp / - data pbcq (2, 67) / 0.62162856785073_wp / - data pbch (2, 67) / -0.20720952261691_wp / - data clsq (2, 67) / 0.80930480242405_wp / - data clsh (2, 67) / -0.26976826747468_wp / - data hcount (2, 67) / 3.00000000000000_wp / - data ascale (2, 67) / 1.00000000000000_wp / - data refcovcn(2, 67) / 2.47312888776754_wp / - data refcn (2, 67) / 2.92423628373451_wp / - data refsys (2, 67) / 1 / - data alphaiw(:,2, 67) / & - & 52.4790850_wp, 50.9455980_wp, 47.0541390_wp, 37.1641820_wp, & - & 28.6862320_wp, 22.4764090_wp, 18.0300540_wp, 14.8000680_wp, & - & 12.3955370_wp, 10.5586820_wp, 9.1212810_wp, 7.9722170_wp, & - & 6.2625620_wp, 5.0632080_wp, 4.1843110_wp, 3.5187310_wp, & - & 3.0016100_wp, 2.1184470_wp, 1.5764470_wp, 0.9730470_wp, & - & 0.6620460_wp, 0.3227820_wp, 0.1915480_wp / - data refn(67) / 2 / -! REF Er - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 68) / -0.00000000016442_wp / - data refh (1, 68) / 0.00000000000000_wp / - data gffq (1, 68) / 0.00000000000000_wp / - data gffh (1, 68) / 0.00000000000000_wp / - data dftq (1, 68) / -0.00000000016442_wp / - data dfth (1, 68) / 0.00000000000000_wp / - data pbcq (1, 68) / -0.00000000016442_wp / - data pbch (1, 68) / 0.00000000000000_wp / - data clsq (1, 68) / 0.00000000000000_wp / - data clsh (1, 68) / 0.00000000000000_wp / - data hcount (1, 68) / 0.00000000000000_wp / - data ascale (1, 68) / 1.00000000000000_wp / - data refcovcn(1, 68) / 0.00000000000000_wp / - data refcn (1, 68) / 0.00000000000000_wp / - data refsys (1, 68) / 1 / - data alphaiw(:,1, 68) / & - & 169.5086700_wp, 141.8311300_wp, 96.4854630_wp, 44.9898390_wp, & - & 25.7372660_wp, 17.2457070_wp, 12.7960440_wp, 10.1383860_wp, & - & 8.3867110_wp, 7.1428030_wp, 6.2082610_wp, 5.4756830_wp, & - & 4.3910800_wp, 3.6198210_wp, 3.0414510_wp, 2.5926580_wp, & - & 2.2360160_wp, 1.6079710_wp, 1.2093860_wp, 0.7535860_wp, & - & 0.5142640_wp, 0.2510880_wp, 0.1491740_wp / -! REF ErH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 68) / 0.62470266440724_wp / - data refh (2, 68) / -0.20823422146908_wp / - data gffq (2, 68) / 0.81306730354597_wp / - data gffh (2, 68) / -0.27102243451532_wp / - data dftq (2, 68) / 0.90879700000000_wp / - data dfth (2, 68) / -0.30293100000000_wp / - data pbcq (2, 68) / 0.62470266440724_wp / - data pbch (2, 68) / -0.20823422146908_wp / - data clsq (2, 68) / 0.81306730354597_wp / - data clsh (2, 68) / -0.27102243451532_wp / - data hcount (2, 68) / 3.00000000000000_wp / - data ascale (2, 68) / 1.00000000000000_wp / - data refcovcn(2, 68) / 2.48043640078965_wp / - data refcn (2, 68) / 2.92818783679168_wp / - data refsys (2, 68) / 1 / - data alphaiw(:,2, 68) / & - & 50.9243700_wp, 49.4869020_wp, 45.8178160_wp, 36.3744420_wp, & - & 28.1606380_wp, 22.0904510_wp, 17.7252050_wp, 14.5487700_wp, & - & 12.1834110_wp, 10.3771780_wp, 8.9646510_wp, 7.8362150_wp, & - & 6.1584380_wp, 4.9818960_wp, 4.1194840_wp, 3.4659310_wp, & - & 2.9576820_wp, 2.0882320_wp, 1.5534830_wp, 0.9571210_wp, & - & 0.6496440_wp, 0.3150810_wp, 0.1863840_wp / - data refn(68) / 2 / -! REF Tm - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 69) / -0.00000000016430_wp / - data refh (1, 69) / 0.00000000000000_wp / - data gffq (1, 69) / 0.00000000000000_wp / - data gffh (1, 69) / 0.00000000000000_wp / - data dftq (1, 69) / -0.00000000016430_wp / - data dfth (1, 69) / 0.00000000000000_wp / - data pbcq (1, 69) / -0.00000000016430_wp / - data pbch (1, 69) / 0.00000000000000_wp / - data clsq (1, 69) / 0.00000000000000_wp / - data clsh (1, 69) / 0.00000000000000_wp / - data hcount (1, 69) / 0.00000000000000_wp / - data ascale (1, 69) / 1.00000000000000_wp / - data refcovcn(1, 69) / 0.00000000000000_wp / - data refcn (1, 69) / 0.00000000000000_wp / - data refsys (1, 69) / 1 / - data alphaiw(:,1, 69) / & - & 164.8744790_wp, 138.5034170_wp, 94.7797640_wp, 44.4385580_wp, & - & 25.4312120_wp, 17.0158970_wp, 12.6028120_wp, 9.9697610_wp, & - & 8.2378580_wp, 7.0109450_wp, 6.0912830_wp, 5.3717500_wp, & - & 4.3084370_wp, 3.5531670_wp, 2.9867270_wp, 2.5468500_wp, & - & 2.1969270_wp, 1.5796200_wp, 1.1870370_wp, 0.7375970_wp, & - & 0.5018220_wp, 0.2436440_wp, 0.1443670_wp / -! REF TmH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 69) / 0.63183032821235_wp / - data refh (2, 69) / -0.21061010940412_wp / - data gffq (2, 69) / 0.81408370489997_wp / - data gffh (2, 69) / -0.27136123496666_wp / - data dftq (2, 69) / 0.89507300000000_wp / - data dfth (2, 69) / -0.29835433333333_wp / - data pbcq (2, 69) / 0.63183032821235_wp / - data pbch (2, 69) / -0.21061010940412_wp / - data clsq (2, 69) / 0.81408370489997_wp / - data clsh (2, 69) / -0.27136123496666_wp / - data hcount (2, 69) / 3.00000000000000_wp / - data ascale (2, 69) / 1.00000000000000_wp / - data refcovcn(2, 69) / 2.48120800603580_wp / - data refcn (2, 69) / 2.92455515909581_wp / - data refsys (2, 69) / 1 / - data alphaiw(:,2, 69) / & - & 50.9258390_wp, 49.3627740_wp, 45.6624910_wp, 36.1857370_wp, & - & 27.9704110_wp, 21.9122080_wp, 17.5625150_wp, 14.4018520_wp, & - & 12.0514680_wp, 10.2590760_wp, 8.8591280_wp, 7.7419770_wp, & - & 6.0830330_wp, 4.9209200_wp, 4.0693970_wp, 3.4240270_wp, & - & 2.9219510_wp, 2.0623180_wp, 1.5329870_wp, 0.9422880_wp, & - & 0.6379740_wp, 0.3079830_wp, 0.1817680_wp / - data refn(69) / 2 / -! REF Yb - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 70) / -0.00000000016425_wp / - data refh (1, 70) / 0.00000000000000_wp / - data gffq (1, 70) / 0.00000000000000_wp / - data gffh (1, 70) / 0.00000000000000_wp / - data dftq (1, 70) / -0.00000000016425_wp / - data dfth (1, 70) / 0.00000000000000_wp / - data pbcq (1, 70) / -0.00000000016425_wp / - data pbch (1, 70) / 0.00000000000000_wp / - data clsq (1, 70) / 0.00000000000000_wp / - data clsh (1, 70) / 0.00000000000000_wp / - data hcount (1, 70) / 0.00000000000000_wp / - data ascale (1, 70) / 1.00000000000000_wp / - data refcovcn(1, 70) / 0.00000000000000_wp / - data refcn (1, 70) / 0.00000000000000_wp / - data refsys (1, 70) / 1 / - data alphaiw(:,1, 70) / & - & 163.7379070_wp, 137.4016000_wp, 93.8094750_wp, 43.7828040_wp, & - & 24.9508110_wp, 16.6301360_wp, 12.2781120_wp, 9.6905770_wp, & - & 7.9955170_wp, 6.7996180_wp, 5.9064770_wp, 5.2097330_wp, & - & 4.1828480_wp, 3.4544290_wp, 2.9077830_wp, 2.4825740_wp, & - & 2.1436170_wp, 1.5435770_wp, 1.1603320_wp, 0.7200560_wp, & - & 0.4887560_wp, 0.2360610_wp, 0.1394570_wp / -! REF YbH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 70) / 0.60550144239070_wp / - data refh (2, 70) / -0.20183381413024_wp / - data gffq (2, 70) / 0.78415843735390_wp / - data gffh (2, 70) / -0.26138614578463_wp / - data dftq (2, 70) / 0.85697400000000_wp / - data dfth (2, 70) / -0.28565700000000_wp / - data pbcq (2, 70) / 0.60550144239070_wp / - data pbch (2, 70) / -0.20183381413024_wp / - data clsq (2, 70) / 0.78415843735390_wp / - data clsh (2, 70) / -0.26138614578463_wp / - data hcount (2, 70) / 3.00000000000000_wp / - data ascale (2, 70) / 1.00000000000000_wp / - data refcovcn(2, 70) / 2.41884356027485_wp / - data refcn (2, 70) / 2.84817486472051_wp / - data refsys (2, 70) / 1 / - data alphaiw(:,2, 70) / & - & 54.1811670_wp, 52.3584220_wp, 48.1909980_wp, 37.7829980_wp, & - & 28.8680310_wp, 22.3694590_wp, 17.7640250_wp, 14.4601420_wp, & - & 12.0316690_wp, 10.1983910_wp, 8.7787560_wp, 7.6539450_wp, & - & 5.9967880_wp, 4.8445850_wp, 4.0040030_wp, 3.3683890_wp, & - & 2.8743980_wp, 2.0286710_wp, 1.5073600_wp, 0.9248310_wp, & - & 0.6246590_wp, 0.3000110_wp, 0.1765320_wp / - data refn(70) / 2 / -! REF Lu - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 71) / -0.00000000016423_wp / - data refh (1, 71) / 0.00000000000000_wp / - data gffq (1, 71) / 0.00000000000000_wp / - data gffh (1, 71) / 0.00000000000000_wp / - data dftq (1, 71) / -0.00000000016423_wp / - data dfth (1, 71) / 0.00000000000000_wp / - data pbcq (1, 71) / -0.00000000016423_wp / - data pbch (1, 71) / 0.00000000000000_wp / - data clsq (1, 71) / 0.00000000000000_wp / - data clsh (1, 71) / 0.00000000000000_wp / - data hcount (1, 71) / 0.00000000000000_wp / - data ascale (1, 71) / 1.00000000000000_wp / - data refcovcn(1, 71) / 0.00000000000000_wp / - data refcn (1, 71) / 0.00000000000000_wp / - data refsys (1, 71) / 1 / - data alphaiw(:,1, 71) / & - & 136.8530670_wp, 104.2975620_wp, 76.5562240_wp, 40.2834860_wp, & - & 24.1515190_wp, 16.4764390_wp, 12.3100420_wp, 9.7790490_wp, & - & 8.0987470_wp, 6.9030530_wp, 6.0050390_wp, 5.3018750_wp, & - & 4.2621270_wp, 3.5227910_wp, 2.9673480_wp, 2.5350740_wp, & - & 2.1903720_wp, 1.5797660_wp, 1.1891950_wp, 0.7393030_wp, & - & 0.5021560_wp, 0.2423920_wp, 0.1430370_wp / -! REF LuH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 71) / 0.64112998199707_wp / - data refh (2, 71) / -0.21370999399902_wp / - data gffq (2, 71) / 0.82263187273050_wp / - data gffh (2, 71) / -0.27421062424350_wp / - data dftq (2, 71) / 0.77300000000000_wp / - data dfth (2, 71) / -0.25766600000000_wp / - data pbcq (2, 71) / 0.64112998199707_wp / - data pbch (2, 71) / -0.21370999399902_wp / - data clsq (2, 71) / 0.82263187273050_wp / - data clsh (2, 71) / -0.27421062424350_wp / - data hcount (2, 71) / 3.00000000000000_wp / - data ascale (2, 71) / 1.00000000000000_wp / - data refcovcn(2, 71) / 2.48673110207243_wp / - data refcn (2, 71) / 2.92190497244653_wp / - data refsys (2, 71) / 1 / - data alphaiw(:,2, 71) / & - & 48.9452970_wp, 47.6317230_wp, 44.2461460_wp, 35.3576300_wp, & - & 27.4507560_wp, 21.5311680_wp, 17.2508500_wp, 14.1326890_wp, & - & 11.8136070_wp, 10.0470280_wp, 8.6694960_wp, 7.5721550_wp, & - & 5.9462740_wp, 4.8097520_wp, 3.9777670_wp, 3.3472210_wp, & - & 2.8563980_wp, 2.0147310_wp, 1.4952460_wp, 0.9145890_wp, & - & 0.6157550_wp, 0.2938290_wp, 0.1722380_wp / - data refn(71) / 2 / -! REF Hf - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 72) / -0.00000000032846_wp / - data refh (1, 72) / 0.00000000000000_wp / - data gffq (1, 72) / 0.00000000000000_wp / - data gffh (1, 72) / 0.00000000000000_wp / - data dftq (1, 72) / -0.00000000032846_wp / - data dfth (1, 72) / 0.00000000000000_wp / - data pbcq (1, 72) / -0.00000000032846_wp / - data pbch (1, 72) / 0.00000000000000_wp / - data clsq (1, 72) / 0.00000000000000_wp / - data clsh (1, 72) / 0.00000000000000_wp / - data hcount (1, 72) / 0.00000000000000_wp / - data ascale (1, 72) / 1.00000000000000_wp / - data refcovcn(1, 72) / 0.00000000000000_wp / - data refcn (1, 72) / 0.00000000000000_wp / - data refsys (1, 72) / 1 / - data alphaiw(:,1, 72) / & - & 106.2816210_wp, 95.4891650_wp, 75.3034870_wp, 44.1393100_wp, & - & 28.1355730_wp, 19.6843670_wp, 14.7522820_wp, 11.6120870_wp, & - & 9.4717210_wp, 7.9330520_wp, 6.7792700_wp, 5.8843260_wp, & - & 4.5893730_wp, 3.6999000_wp, 3.0536720_wp, 2.5653680_wp, & - & 2.1856620_wp, 1.5348190_wp, 1.1334250_wp, 0.6859220_wp, & - & 0.4568140_wp, 0.2123490_wp, 0.1215650_wp / -! REF HfH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 72) / 0.11182987101245_wp / - data refh (2, 72) / -0.05591493550625_wp / - data gffq (2, 72) / 0.44266476936835_wp / - data gffh (2, 72) / -0.22133238468418_wp / - data dftq (2, 72) / 0.41268900000000_wp / - data dfth (2, 72) / -0.20633400000000_wp / - data pbcq (2, 72) / 0.11182987101245_wp / - data pbch (2, 72) / -0.05591493550625_wp / - data clsq (2, 72) / 0.44266476936835_wp / - data clsh (2, 72) / -0.22133238468418_wp / - data hcount (2, 72) / 2.00000000000000_wp / - data ascale (2, 72) / 1.00000000000000_wp / - data refcovcn(2, 72) / 1.64596625526870_wp / - data refcn (2, 72) / 1.92539163150370_wp / - data refsys (2, 72) / 1 / - data alphaiw(:,2, 72) / & - & 82.4536570_wp, 70.5184470_wp, 56.7403060_wp, 38.8993780_wp, & - & 28.3733700_wp, 21.5865770_wp, 16.9965970_wp, 13.7660430_wp, & - & 11.4103040_wp, 9.6381650_wp, 8.2684630_wp, 7.1847890_wp, & - & 5.5917520_wp, 4.4881220_wp, 3.6863220_wp, 3.0827340_wp, & - & 2.6157700_wp, 1.8222580_wp, 1.3383190_wp, 0.8045950_wp, & - & 0.5339520_wp, 0.2472490_wp, 0.1413400_wp / -! REF HfH4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 72) / 1.03176947330435_wp / - data refh (3, 72) / -0.25794236832609_wp / - data gffq (3, 72) / 0.68407375970491_wp / - data gffh (3, 72) / -0.17101843992623_wp / - data dftq (3, 72) / 0.48654600000000_wp / - data dfth (3, 72) / -0.12162925000000_wp / - data pbcq (3, 72) / 1.03176947330435_wp / - data pbch (3, 72) / -0.25794236832609_wp / - data clsq (3, 72) / 0.68407375970491_wp / - data clsh (3, 72) / -0.17101843992623_wp / - data hcount (3, 72) / 4.00000000000000_wp / - data ascale (3, 72) / 1.00000000000000_wp / - data refcovcn(3, 72) / 3.32095096313483_wp / - data refcn (3, 72) / 3.88399563447207_wp / - data refsys (3, 72) / 1 / - data alphaiw(:,3, 72) / & - & 50.2657100_wp, 49.2005530_wp, 46.3604080_wp, 38.3345580_wp, & - & 30.5672240_wp, 24.3724470_wp, 19.6879820_wp, 16.1687550_wp, & - & 13.4975460_wp, 11.4368740_wp, 9.8188790_wp, 8.5264490_wp, & - & 6.6139230_wp, 5.2863370_wp, 4.3241350_wp, 3.6027470_wp, & - & 3.0471630_wp, 2.1096360_wp, 1.5428050_wp, 0.9227930_wp, & - & 0.6106910_wp, 0.2819190_wp, 0.1609740_wp / -! REF HfF4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 72) / 1.35275862077626_wp / - data refh (4, 72) / -0.33818965519407_wp / - data gffq (4, 72) / 1.59380889275784_wp / - data gffh (4, 72) / -0.39845000000000_wp / - data dftq (4, 72) / 1.35275862077626_wp / - data dfth (4, 72) / -0.33818965519407_wp / - data pbcq (4, 72) / 0.94300000000000_wp / - data pbch (4, 72) / -0.23575000000000_wp / - data clsq (4, 72) / 0.94300000000000_wp / - data clsh (4, 72) / -0.23575000000000_wp / - data hcount (4, 72) / 4.00000000000000_wp / - data ascale (4, 72) / 1.00000000000000_wp / - data refcovcn(4, 72) / 4.62300000000000_wp / - data refcn (4, 72) / 6.33700000000000_wp / - data refsys (4, 72) / 11 / - data alphaiw(:,4, 72) / & - & 32.7095574_wp, 32.4889582_wp, 31.8527540_wp, 29.6320422_wp, & - & 26.7617762_wp, 23.8245539_wp, 21.1219459_wp, 18.7537050_wp, & - & 16.7198153_wp, 14.9828615_wp, 13.4971673_wp, 12.2201143_wp, & - & 10.1536814_wp, 8.5678059_wp, 7.3223689_wp, 6.3253685_wp, & - & 5.5145527_wp, 4.0455469_wp, 3.0833508_wp, 1.9496957_wp, & - & 1.3382618_wp, 0.6527061_wp, 0.3847355_wp / - data refn(72) / 4 / -! REF Ta - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 73) / -0.00000000016531_wp / - data refh (1, 73) / 0.00000000000000_wp / - data gffq (1, 73) / 0.00000000000000_wp / - data gffh (1, 73) / 0.00000000000000_wp / - data dftq (1, 73) / -0.00000000016531_wp / - data dfth (1, 73) / 0.00000000000000_wp / - data pbcq (1, 73) / -0.00000000016531_wp / - data pbch (1, 73) / 0.00000000000000_wp / - data clsq (1, 73) / 0.00000000000000_wp / - data clsh (1, 73) / 0.00000000000000_wp / - data hcount (1, 73) / 0.00000000000000_wp / - data ascale (1, 73) / 1.00000000000000_wp / - data refcovcn(1, 73) / 0.00000000000000_wp / - data refcn (1, 73) / 0.00000000000000_wp / - data refsys (1, 73) / 1 / - data alphaiw(:,1, 73) / & - & 88.9256120_wp, 81.9318660_wp, 67.3277280_wp, 41.9543150_wp, & - & 27.7130410_wp, 19.8298060_wp, 15.0833980_wp, 11.9897820_wp, & - & 9.8427490_wp, 8.2781960_wp, 7.0935190_wp, 6.1684980_wp, & - & 4.8227300_wp, 3.8952850_wp, 3.2207380_wp, 2.7107210_wp, & - & 2.3138110_wp, 1.6320700_wp, 1.2099340_wp, 0.7365720_wp, & - & 0.4925290_wp, 0.2302270_wp, 0.1321400_wp / -! REF TaH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 73) / 0.16442900959316_wp / - data refh (2, 73) / -0.08221450482839_wp / - data gffq (2, 73) / 0.23523422154086_wp / - data gffh (2, 73) / -0.11761711077043_wp / - data dftq (2, 73) / 0.35175200000000_wp / - data dfth (2, 73) / -0.17587200000000_wp / - data pbcq (2, 73) / 0.16442900959316_wp / - data pbch (2, 73) / -0.08221450482839_wp / - data clsq (2, 73) / 0.23523422154086_wp / - data clsh (2, 73) / -0.11761711077043_wp / - data hcount (2, 73) / 2.00000000000000_wp / - data ascale (2, 73) / 1.00000000000000_wp / - data refcovcn(2, 73) / 1.71671961147963_wp / - data refcn (2, 73) / 1.94592039225300_wp / - data refsys (2, 73) / 1 / - data alphaiw(:,2, 73) / & - & 69.3801270_wp, 62.6525490_wp, 52.3321990_wp, 37.2824880_wp, & - & 27.8804010_wp, 21.6007000_wp, 17.2276620_wp, 14.0778720_wp, & - & 11.7401200_wp, 9.9582810_wp, 8.5679630_wp, 7.4606290_wp, & - & 5.8231300_wp, 4.6837700_wp, 3.8543220_wp, 3.2291230_wp, & - & 2.7448770_wp, 1.9201830_wp, 1.4153120_wp, 0.8555430_wp, & - & 0.5698730_wp, 0.2652310_wp, 0.1519760_wp / -! REF TaH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 73) / 0.50275891608761_wp / - data refh (3, 73) / -0.16758630536254_wp / - data gffq (3, 73) / 0.30980440015125_wp / - data gffh (3, 73) / -0.10326813338375_wp / - data dftq (3, 73) / 0.50043500000000_wp / - data dfth (3, 73) / -0.16681166666667_wp / - data pbcq (3, 73) / 0.50275891608761_wp / - data pbch (3, 73) / -0.16758630536254_wp / - data clsq (3, 73) / 0.30980440015125_wp / - data clsh (3, 73) / -0.10326813338375_wp / - data hcount (3, 73) / 3.00000000000000_wp / - data ascale (3, 73) / 1.00000000000000_wp / - data refcovcn(3, 73) / 2.55699041057149_wp / - data refcn (3, 73) / 2.89880253611560_wp / - data refsys (3, 73) / 1 / - data alphaiw(:,3, 73) / & - & 53.1343510_wp, 50.1385310_wp, 45.3135370_wp, 36.1734470_wp, & - & 28.5997780_wp, 22.7928480_wp, 18.4525250_wp, 15.2001580_wp, & - & 12.7291810_wp, 10.8187030_wp, 9.3147510_wp, 8.1103590_wp, & - & 6.3220940_wp, 5.0755740_wp, 4.1686360_wp, 3.4861320_wp, & - & 2.9585540_wp, 2.0630420_wp, 1.5171890_wp, 0.9145820_wp, & - & 0.6082630_wp, 0.2826130_wp, 0.1618310_wp / -! REF TaF5 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 73) / 1.84791460855243_wp / - data refh (4, 73) / -0.36958292171049_wp / - data gffq (4, 73) / 1.51762325430455_wp / - data gffh (4, 73) / -0.30352465086090_wp / - data dftq (4, 73) / 1.84791460855243_wp / - data dfth (4, 73) / -0.36958292171049_wp / - data pbcq (4, 73) / 1.09300000000000_wp / - data pbch (4, 73) / -0.21860000000000_wp / - data clsq (4, 73) / 1.09300000000000_wp / - data clsh (4, 73) / -0.21860000000000_wp / - data hcount (4, 73) / 5.00000000000000_wp / - data ascale (4, 73) / 1.00000000000000_wp / - data refcovcn(4, 73) / 3.96300000000000_wp / - data refcn (4, 73) / 6.20500000000000_wp / - data refsys (4, 73) / 11 / - data alphaiw(:,4, 73) / & - & 38.0167314_wp, 37.7505450_wp, 36.9868016_wp, 34.3581519_wp, & - & 31.0182858_wp, 27.6354658_wp, 24.5337826_wp, 21.8145582_wp, & - & 19.4741943_wp, 17.4704983_wp, 15.7528316_wp, 14.2738200_wp, & - & 11.8766483_wp, 10.0346794_wp, 8.5871211_wp, 7.4275650_wp, & - & 6.4837949_wp, 4.7709367_wp, 3.6456491_wp, 2.3144054_wp, & - & 1.5929899_wp, 0.7800977_wp, 0.4607918_wp / - data refn(73) / 4 / -! REF W - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 74) / -0.00000000000215_wp / - data refh (1, 74) / 0.00000000000000_wp / - data gffq (1, 74) / 0.00000000000000_wp / - data gffh (1, 74) / 0.00000000000000_wp / - data dftq (1, 74) / -0.00000000000215_wp / - data dfth (1, 74) / 0.00000000000000_wp / - data pbcq (1, 74) / -0.00000000000215_wp / - data pbch (1, 74) / 0.00000000000000_wp / - data clsq (1, 74) / 0.00000000000000_wp / - data clsh (1, 74) / 0.00000000000000_wp / - data hcount (1, 74) / 0.00000000000000_wp / - data ascale (1, 74) / 1.00000000000000_wp / - data refcovcn(1, 74) / 0.00000000000000_wp / - data refcn (1, 74) / 0.00000000000000_wp / - data refsys (1, 74) / 1 / - data alphaiw(:,1, 74) / & - & 72.6835210_wp, 66.5725390_wp, 54.5218660_wp, 35.1042250_wp, & - & 24.3743050_wp, 18.1885020_wp, 14.2758210_wp, 11.6114380_wp, & - & 9.6940500_wp, 8.2552810_wp, 7.1400870_wp, 6.2531290_wp, & - & 4.9373670_wp, 4.0140520_wp, 3.3348740_wp, 2.8174560_wp, & - & 2.4125540_wp, 1.7123560_wp, 1.2753760_wp, 0.7814210_wp, & - & 0.5246740_wp, 0.2466040_wp, 0.1418950_wp / -! REF WH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 74) / -0.33545451190268_wp / - data refh (2, 74) / 0.16772725595657_wp / - data gffq (2, 74) / 0.31319918056428_wp / - data gffh (2, 74) / -0.15659959028214_wp / - data dftq (2, 74) / 0.27083900000000_wp / - data dfth (2, 74) / -0.13541400000000_wp / - data pbcq (2, 74) / -0.33545451190268_wp / - data pbch (2, 74) / 0.16772725595657_wp / - data clsq (2, 74) / 0.31319918056428_wp / - data clsh (2, 74) / -0.15659959028214_wp / - data hcount (2, 74) / 2.00000000000000_wp / - data ascale (2, 74) / 1.00000000000000_wp / - data refcovcn(2, 74) / 1.84852525804219_wp / - data refcn (2, 74) / 1.92915611172061_wp / - data refsys (2, 74) / 1 / - data alphaiw(:,2, 74) / & - & 57.9535230_wp, 54.3254100_wp, 47.3716060_wp, 35.2077750_wp, & - & 26.9133880_wp, 21.1900880_wp, 17.1120840_wp, 14.1184440_wp, & - & 11.8610010_wp, 10.1176970_wp, 8.7429580_wp, 7.6387710_wp, & - & 5.9912880_wp, 4.8355390_wp, 3.9899060_wp, 3.3503580_wp, & - & 2.8537360_wp, 2.0050600_wp, 1.4831160_wp, 0.9012110_wp, & - & 0.6023820_wp, 0.2816950_wp, 0.1617650_wp / -! REF WH12 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 74) / -0.88683226154612_wp / - data refh (3, 74) / 0.07390268846218_wp / - data gffq (3, 74) / 0.23020705290823_wp / - data gffh (3, 74) / -0.01918392107569_wp / - data dftq (3, 74) / 0.02443500000000_wp / - data dfth (3, 74) / -0.00206916666667_wp / - data pbcq (3, 74) / -0.88683226154612_wp / - data pbch (3, 74) / 0.07390268846218_wp / - data clsq (3, 74) / 0.23020705290823_wp / - data clsh (3, 74) / -0.01918392107569_wp / - data hcount (3, 74) / 12.00000000000000_wp / - data ascale (3, 74) / 1.00000000000000_wp / - data refcovcn(3, 74) / 10.44998431099169_wp / - data refcn (3, 74) / 10.91528020745492_wp / - data refsys (3, 74) / 1 / - data alphaiw(:,3, 74) / & - & 69.9811980_wp, 68.7138070_wp, 65.3381200_wp, 55.7596720_wp, & - & 46.2137800_wp, 38.1741940_wp, 31.7064340_wp, 26.5625450_wp, & - & 22.4690330_wp, 19.1923040_wp, 16.5475190_wp, 14.3927290_wp, & - & 11.1480040_wp, 8.8712130_wp, 7.2191730_wp, 5.9850930_wp, & - & 5.0399870_wp, 3.4609450_wp, 2.5183910_wp, 1.4990770_wp, & - & 0.9903650_wp, 0.4569140_wp, 0.2609890_wp / - data refn(74) / 3 / -! REF Re - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 75) / 0.00000000000001_wp / - data refh (1, 75) / 0.00000000000000_wp / - data gffq (1, 75) / 0.00000000000000_wp / - data gffh (1, 75) / 0.00000000000000_wp / - data dftq (1, 75) / 0.00000000000001_wp / - data dfth (1, 75) / 0.00000000000000_wp / - data pbcq (1, 75) / 0.00000000000001_wp / - data pbch (1, 75) / 0.00000000000000_wp / - data clsq (1, 75) / 0.00000000000000_wp / - data clsh (1, 75) / 0.00000000000000_wp / - data hcount (1, 75) / 0.00000000000000_wp / - data ascale (1, 75) / 1.00000000000000_wp / - data refcovcn(1, 75) / 0.00000000000000_wp / - data refcn (1, 75) / 0.00000000000000_wp / - data refsys (1, 75) / 1 / - data alphaiw(:,1, 75) / & - & 70.9067150_wp, 65.7037140_wp, 55.2189840_wp, 36.8309030_wp, & - & 25.6365300_wp, 19.0080410_wp, 14.8342930_wp, 12.0225100_wp, & - & 10.0181560_wp, 8.5243540_wp, 7.3716210_wp, 6.4572650_wp, & - & 5.1034730_wp, 4.1544350_wp, 3.4564620_wp, 2.9246120_wp, & - & 2.5081950_wp, 1.7869670_wp, 1.3354090_wp, 0.8224190_wp, & - & 0.5541320_wp, 0.2617050_wp, 0.1509270_wp / -! REF ReH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 75) / 0.24763704610429_wp / - data refh (2, 75) / -0.12381852305011_wp / - data gffq (2, 75) / 0.10191716059118_wp / - data gffh (2, 75) / -0.05095858029559_wp / - data dftq (2, 75) / 0.38630100000000_wp / - data dfth (2, 75) / -0.19315100000000_wp / - data pbcq (2, 75) / 0.24763704610429_wp / - data pbch (2, 75) / -0.12381852305011_wp / - data clsq (2, 75) / 0.10191716059118_wp / - data clsh (2, 75) / -0.05095858029559_wp / - data hcount (2, 75) / 2.00000000000000_wp / - data ascale (2, 75) / 1.00000000000000_wp / - data refcovcn(2, 75) / 1.69673556648333_wp / - data refcn (2, 75) / 1.81037867017969_wp / - data refsys (2, 75) / 1 / - data alphaiw(:,2, 75) / & - & 63.2047780_wp, 58.0228720_wp, 48.8925050_wp, 34.6221050_wp, & - & 25.8457800_wp, 20.1387260_wp, 16.1920480_wp, 13.3396770_wp, & - & 11.2072140_wp, 9.5682700_wp, 8.2790220_wp, 7.2445840_wp, & - & 5.7011200_wp, 4.6167910_wp, 3.8216470_wp, 3.2187300_wp, & - & 2.7492670_wp, 1.9432630_wp, 1.4442130_wp, 0.8833880_wp, & - & 0.5929380_wp, 0.2787900_wp, 0.1604910_wp / -! REF ReH11 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 75) / -1.18136092555004_wp / - data refh (3, 75) / 0.10739644777728_wp / - data gffq (3, 75) / -0.03451303623343_wp / - data gffh (3, 75) / 0.00313754874849_wp / - data dftq (3, 75) / -0.03064000000000_wp / - data dfth (3, 75) / 0.00271545454545_wp / - data pbcq (3, 75) / -1.18136092555004_wp / - data pbch (3, 75) / 0.10739644777728_wp / - data clsq (3, 75) / -0.03451303623343_wp / - data clsh (3, 75) / 0.00313754874849_wp / - data hcount (3, 75) / 11.00000000000000_wp / - data ascale (3, 75) / 1.00000000000000_wp / - data refcovcn(3, 75) / 9.19053013143453_wp / - data refcn (3, 75) / 9.80535616498394_wp / - data refsys (3, 75) / 1 / - data alphaiw(:,3, 75) / & - & 61.9391170_wp, 61.0033150_wp, 58.4522600_wp, 50.8001250_wp, & - & 42.6897350_wp, 35.5953060_wp, 29.7653350_wp, 25.0690300_wp, & - & 21.2990290_wp, 18.2612110_wp, 15.7959520_wp, 13.7781660_wp, & - & 10.7227960_wp, 8.5655510_wp, 6.9926320_wp, 5.8130460_wp, & - & 4.9067170_wp, 3.3857530_wp, 2.4728560_wp, 1.4797000_wp, & - & 0.9808630_wp, 0.4545450_wp, 0.2601570_wp / - data refn(75) / 3 / -! REF Os - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 76) / 0.00000000032846_wp / - data refh (1, 76) / 0.00000000000000_wp / - data gffq (1, 76) / 0.00000000000000_wp / - data gffh (1, 76) / 0.00000000000000_wp / - data dftq (1, 76) / 0.00000000032846_wp / - data dfth (1, 76) / 0.00000000000000_wp / - data pbcq (1, 76) / 0.00000000032846_wp / - data pbch (1, 76) / 0.00000000000000_wp / - data clsq (1, 76) / 0.00000000000000_wp / - data clsh (1, 76) / 0.00000000000000_wp / - data hcount (1, 76) / 0.00000000000000_wp / - data ascale (1, 76) / 1.00000000000000_wp / - data refcovcn(1, 76) / 0.00000000000000_wp / - data refcn (1, 76) / 0.00000000000000_wp / - data refsys (1, 76) / 1 / - data alphaiw(:,1, 76) / & - & 59.6083520_wp, 56.2806020_wp, 48.8648650_wp, 34.1600550_wp, & - & 24.4374970_wp, 18.4318460_wp, 14.5524170_wp, 11.8947470_wp, & - & 9.9775490_wp, 8.5355150_wp, 7.4142660_wp, 6.5190680_wp, & - & 5.1830340_wp, 4.2381040_wp, 3.5384920_wp, 3.0026950_wp, & - & 2.5815390_wp, 1.8484760_wp, 1.3867840_wp, 0.8588690_wp, & - & 0.5808420_wp, 0.2757360_wp, 0.1594300_wp / -! REF OsH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 76) / 0.39810831827982_wp / - data refh (2, 76) / -0.19905415913991_wp / - data gffq (2, 76) / 0.19864391765550_wp / - data gffh (2, 76) / -0.09932195882775_wp / - data dftq (2, 76) / 0.23559700000000_wp / - data dfth (2, 76) / -0.11780200000000_wp / - data pbcq (2, 76) / 0.39810831827982_wp / - data pbch (2, 76) / -0.19905415913991_wp / - data clsq (2, 76) / 0.19864391765550_wp / - data clsh (2, 76) / -0.09932195882775_wp / - data hcount (2, 76) / 2.00000000000000_wp / - data ascale (2, 76) / 1.00000000000000_wp / - data refcovcn(2, 76) / 1.85014246784508_wp / - data refcn (2, 76) / 1.88576348924552_wp / - data refsys (2, 76) / 1 / - data alphaiw(:,2, 76) / & - & 46.6731420_wp, 44.2599930_wp, 40.9119690_wp, 32.7985670_wp, & - & 25.8416100_wp, 20.6679230_wp, 16.8773970_wp, 14.0534960_wp, & - & 11.9009790_wp, 10.2230790_wp, 8.8884890_wp, 7.8079950_wp, & - & 6.1792880_wp, 5.0231940_wp, 4.1694910_wp, 3.5191180_wp, & - & 3.0110530_wp, 2.1356650_wp, 1.5915890_wp, 0.9776240_wp, & - & 0.6581110_wp, 0.3107410_wp, 0.1792660_wp / -! REF OsH10 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 76) / -0.74972152576721_wp / - data refh (3, 76) / 0.07497215257672_wp / - data gffq (3, 76) / -0.06474020857185_wp / - data gffh (3, 76) / 0.00647402085719_wp / - data dftq (3, 76) / -0.02303200000000_wp / - data dfth (3, 76) / 0.00228800000000_wp / - data pbcq (3, 76) / -0.74972152576721_wp / - data pbch (3, 76) / 0.07497215257672_wp / - data clsq (3, 76) / -0.06474020857185_wp / - data clsh (3, 76) / 0.00647402085719_wp / - data hcount (3, 76) / 10.00000000000000_wp / - data ascale (3, 76) / 1.00000000000000_wp / - data refcovcn(3, 76) / 8.97974115543403_wp / - data refcn (3, 76) / 9.15269257898964_wp / - data refsys (3, 76) / 1 / - data alphaiw(:,3, 76) / & - & 55.8892400_wp, 55.1763930_wp, 53.1894280_wp, 46.9039320_wp, & - & 39.8479720_wp, 33.4618590_wp, 28.1191240_wp, 23.7725720_wp, & - & 20.2616430_wp, 17.4199010_wp, 15.1054600_wp, 13.2052620_wp, & - & 10.3167870_wp, 8.2680590_wp, 6.7685540_wp, 5.6403850_wp, & - & 4.7711490_wp, 3.3068100_wp, 2.4236090_wp, 1.4575360_wp, & - & 0.9693850_wp, 0.4512540_wp, 0.2588140_wp / - data refn(76) / 3 / -! REF Ir - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 77) / 0.00000000016428_wp / - data refh (1, 77) / 0.00000000000000_wp / - data gffq (1, 77) / 0.00000000000000_wp / - data gffh (1, 77) / 0.00000000000000_wp / - data dftq (1, 77) / 0.00000000016428_wp / - data dfth (1, 77) / 0.00000000000000_wp / - data pbcq (1, 77) / 0.00000000016428_wp / - data pbch (1, 77) / 0.00000000000000_wp / - data clsq (1, 77) / 0.00000000000000_wp / - data clsh (1, 77) / 0.00000000000000_wp / - data hcount (1, 77) / 0.00000000000000_wp / - data ascale (1, 77) / 1.00000000000000_wp / - data refcovcn(1, 77) / 0.00000000000000_wp / - data refcn (1, 77) / 0.00000000000000_wp / - data refsys (1, 77) / 1 / - data alphaiw(:,1, 77) / & - & 51.5493740_wp, 49.2234270_wp, 43.7106450_wp, 31.7225470_wp, & - & 23.2089290_wp, 17.7566590_wp, 14.1614650_wp, 11.6653050_wp, & - & 9.8468960_wp, 8.4684340_wp, 7.3894730_wp, 6.5229570_wp, & - & 5.2199510_wp, 4.2901010_wp, 3.5965860_wp, 3.0623010_wp, & - & 2.6403160_wp, 1.9013040_wp, 1.4325800_wp, 0.8926780_wp, & - & 0.6061140_wp, 0.2892620_wp, 0.1676580_wp / -! REF IrH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 77) / 0.25293750608113_wp / - data refh (2, 77) / -0.12646875304056_wp / - data gffq (2, 77) / -0.01399684403519_wp / - data gffh (2, 77) / 0.00699842201760_wp / - data dftq (2, 77) / 0.16170200000000_wp / - data dfth (2, 77) / -0.08085400000000_wp / - data pbcq (2, 77) / 0.25293750608113_wp / - data pbch (2, 77) / -0.12646875304056_wp / - data clsq (2, 77) / -0.01399684403519_wp / - data clsh (2, 77) / 0.00699842201760_wp / - data hcount (2, 77) / 2.00000000000000_wp / - data ascale (2, 77) / 1.00000000000000_wp / - data refcovcn(2, 77) / 1.82924504495576_wp / - data refcn (2, 77) / 1.86479126833318_wp / - data refsys (2, 77) / 1 / - data alphaiw(:,2, 77) / & - & 42.7200080_wp, 41.3931980_wp, 38.3655160_wp, 31.0080660_wp, & - & 24.6653650_wp, 19.9066380_wp, 16.3877970_wp, 13.7425380_wp, & - & 11.7090270_wp, 10.1115020_wp, 8.8318110_wp, 7.7890930_wp, & - & 6.2044270_wp, 5.0689240_wp, 4.2241180_wp, 3.5767130_wp, & - & 3.0685910_wp, 2.1879850_wp, 1.6370730_wp, 1.0112500_wp, & - & 0.6832680_wp, 0.3242250_wp, 0.1874750_wp / -! REF IrH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 77) / 0.07099664544311_wp / - data refh (3, 77) / -0.02366554848104_wp / - data gffq (3, 77) / -0.04786532465344_wp / - data gffh (3, 77) / 0.01595510821781_wp / - data dftq (3, 77) / 0.08571000000000_wp / - data dfth (3, 77) / -0.02856700000000_wp / - data pbcq (3, 77) / 0.07099664544311_wp / - data pbch (3, 77) / -0.02366554848104_wp / - data clsq (3, 77) / -0.04786532465344_wp / - data clsh (3, 77) / 0.01595510821781_wp / - data hcount (3, 77) / 3.00000000000000_wp / - data ascale (3, 77) / 1.00000000000000_wp / - data refcovcn(3, 77) / 2.88910972828218_wp / - data refcn (3, 77) / 2.94241057251882_wp / - data refsys (3, 77) / 1 / - data alphaiw(:,3, 77) / & - & 40.1998410_wp, 39.0125180_wp, 36.3126410_wp, 30.1829760_wp, & - & 24.8286850_wp, 20.5587890_wp, 17.2259500_wp, 14.6163560_wp, & - & 12.5495230_wp, 10.8901200_wp, 9.5396530_wp, 8.4265790_wp, & - & 6.7165300_wp, 5.4810030_wp, 4.5587850_wp, 3.8517520_wp, & - & 3.2974500_wp, 2.3400930_wp, 1.7446250_wp, 1.0727640_wp, & - & 0.7229650_wp, 0.3420560_wp, 0.1975510_wp / -! REF IrH4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 77) / 0.08089441537446_wp / - data refh (4, 77) / -0.02022360384360_wp / - data gffq (4, 77) / -0.07756443085155_wp / - data gffh (4, 77) / 0.01939110771289_wp / - data dftq (4, 77) / 0.08089441537446_wp / - data dfth (4, 77) / -0.02022360384360_wp / - data pbcq (4, 77) / 0.08089441537446_wp / - data pbch (4, 77) / -0.02022360384360_wp / - data clsq (4, 77) / -0.07756443085155_wp / - data clsh (4, 77) / 0.01939110771289_wp / - data hcount (4, 77) / 4.00000000000000_wp / - data ascale (4, 77) / 1.00000000000000_wp / - data refcovcn(4, 77) / 3.78801363268039_wp / - data refcn (4, 77) / 3.85906061728294_wp / - data refsys (4, 77) / 1 / - data alphaiw(:,4, 77) / & - & 43.2638615_wp, 41.8727089_wp, 38.9775692_wp, 32.5354682_wp, & - & 26.8687902_wp, 22.3369089_wp, 18.7845502_wp, 15.9853930_wp, & - & 13.7519014_wp, 11.9455547_wp, 10.4662014_wp, 9.2409010_wp, & - & 7.3500768_wp, 5.9807691_wp, 4.9594258_wp, 4.1782069_wp, & - & 3.5675888_wp, 2.5185219_wp, 1.8706839_wp, 1.1451485_wp, & - & 0.7699740_wp, 0.3635000_wp, 0.2098079_wp / -! REF IrH5 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (5, 77) / 0.07168988850722_wp / - data refh (5, 77) / -0.01433797770974_wp / - data gffq (5, 77) / -0.12042733196092_wp / - data gffh (5, 77) / 0.02408546639218_wp / - data dftq (5, 77) / 0.16674200000000_wp / - data dfth (5, 77) / -0.03334960000000_wp / - data pbcq (5, 77) / 0.07168988850722_wp / - data pbch (5, 77) / -0.01433797770974_wp / - data clsq (5, 77) / -0.12042733196092_wp / - data clsh (5, 77) / 0.02408546639218_wp / - data hcount (5, 77) / 5.00000000000000_wp / - data ascale (5, 77) / 1.00000000000000_wp / - data refcovcn(5, 77) / 4.66121308138933_wp / - data refcn (5, 77) / 4.74946213886664_wp / - data refsys (5, 77) / 1 / - data alphaiw(:,5, 77) / & - & 49.3567100_wp, 48.1701200_wp, 45.3609500_wp, 38.0546700_wp, & - & 31.0840500_wp, 25.4572400_wp, 21.1008600_wp, 17.7296600_wp, & - & 15.0901300_wp, 12.9932400_wp, 11.3032400_wp, 9.9227200_wp, & - & 7.8265900_wp, 6.3334100_wp, 5.2320700_wp, 4.3961000_wp, & - & 3.7462100_wp, 2.6360300_wp, 1.9540400_wp, 1.1932200_wp, & - & 0.8010500_wp, 0.3773100_wp, 0.2175100_wp / - data refn(77) / 5 / -! REF Pt - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 78) / 0.00000000000057_wp / - data refh (1, 78) / 0.00000000000000_wp / - data gffq (1, 78) / 0.00000000000000_wp / - data gffh (1, 78) / 0.00000000000000_wp / - data dftq (1, 78) / 0.00000000000057_wp / - data dfth (1, 78) / 0.00000000000000_wp / - data pbcq (1, 78) / 0.00000000000057_wp / - data pbch (1, 78) / 0.00000000000000_wp / - data clsq (1, 78) / 0.00000000000000_wp / - data clsh (1, 78) / 0.00000000000000_wp / - data hcount (1, 78) / 0.00000000000000_wp / - data ascale (1, 78) / 1.00000000000000_wp / - data refcovcn(1, 78) / 0.00000000000000_wp / - data refcn (1, 78) / 0.00000000000000_wp / - data refsys (1, 78) / 1 / - data alphaiw(:,1, 78) / & - & 41.1424820_wp, 39.3180510_wp, 35.0148090_wp, 25.8710280_wp, & - & 19.5216660_wp, 15.4256100_wp, 12.6507620_wp, 10.6590770_wp, & - & 9.1609870_wp, 7.9929620_wp, 7.0565850_wp, 6.2892190_wp, & - & 5.1074490_wp, 4.2422610_wp, 3.5845540_wp, 3.0705210_wp, & - & 2.6600560_wp, 1.9319420_wp, 1.4641410_wp, 0.9193200_wp, & - & 0.6271910_wp, 0.3012380_wp, 0.1751400_wp / -! REF PtH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 78) / 0.06077075971517_wp / - data refh (2, 78) / -0.03038537970592_wp / - data gffq (2, 78) / 0.00248540621951_wp / - data gffh (2, 78) / -0.00124270310976_wp / - data dftq (2, 78) / 0.11602300000000_wp / - data dfth (2, 78) / -0.05800900000000_wp / - data pbcq (2, 78) / 0.06077075971517_wp / - data pbch (2, 78) / -0.03038537970592_wp / - data clsq (2, 78) / 0.00248540621951_wp / - data clsh (2, 78) / -0.00124270310976_wp / - data hcount (2, 78) / 2.00000000000000_wp / - data ascale (2, 78) / 1.00000000000000_wp / - data refcovcn(2, 78) / 1.86072268763509_wp / - data refcn (2, 78) / 1.91881173481654_wp / - data refsys (2, 78) / 1 / - data alphaiw(:,2, 78) / & - & 40.5572290_wp, 39.3599010_wp, 36.5944450_wp, 29.7359090_wp, & - & 23.7699580_wp, 19.2758940_wp, 15.9444510_wp, 13.4329020_wp, & - & 11.4953860_wp, 9.9672740_wp, 8.7381500_wp, 7.7325090_wp, & - & 6.1953270_wp, 5.0856920_wp, 4.2547590_wp, 3.6144440_wp, & - & 3.1095350_wp, 2.2291660_wp, 1.6746000_wp, 1.0403320_wp, & - & 0.7055790_wp, 0.3365800_wp, 0.1951260_wp / -! REF PtH8 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 78) / -1.31315249908318_wp / - data refh (3, 78) / 0.16414406238540_wp / - data gffq (3, 78) / 0.10111888298865_wp / - data gffh (3, 78) / -0.01263986037358_wp / - data dftq (3, 78) / -0.04335400000000_wp / - data dfth (3, 78) / 0.00543325000000_wp / - data pbcq (3, 78) / -1.31315249908318_wp / - data pbch (3, 78) / 0.16414406238540_wp / - data clsq (3, 78) / 0.10111888298865_wp / - data clsh (3, 78) / -0.01263986037358_wp / - data hcount (3, 78) / 8.00000000000000_wp / - data ascale (3, 78) / 1.00000000000000_wp / - data refcovcn(3, 78) / 6.46855936294889_wp / - data refcn (3, 78) / 6.66687770578862_wp / - data refsys (3, 78) / 1 / - data alphaiw(:,3, 78) / & - & 54.9491410_wp, 53.9578470_wp, 51.3088730_wp, 43.7409950_wp, & - & 36.2053630_wp, 29.9365010_wp, 24.9624590_wp, 21.0441630_wp, & - & 17.9395030_wp, 15.4543750_wp, 13.4423040_wp, 11.7944940_wp, & - & 9.2888530_wp, 7.5040460_wp, 6.1891800_wp, 5.1927300_wp, & - & 4.4193840_wp, 3.1019380_wp, 2.2955520_wp, 1.3992410_wp, & - & 0.9386560_wp, 0.4419430_wp, 0.2547950_wp / - data refn(78) / 3 / -! REF Au - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 79) / -0.00000000000000_wp / - data refh (1, 79) / 0.00000000000000_wp / - data gffq (1, 79) / 0.00000000000000_wp / - data gffh (1, 79) / 0.00000000000000_wp / - data dftq (1, 79) / -0.00000000000000_wp / - data dfth (1, 79) / 0.00000000000000_wp / - data pbcq (1, 79) / -0.00000000000000_wp / - data pbch (1, 79) / 0.00000000000000_wp / - data clsq (1, 79) / 0.00000000000000_wp / - data clsh (1, 79) / 0.00000000000000_wp / - data hcount (1, 79) / 0.00000000000000_wp / - data ascale (1, 79) / 1.00000000000000_wp / - data refcovcn(1, 79) / 0.00000000000000_wp / - data refcn (1, 79) / 0.00000000000000_wp / - data refsys (1, 79) / 1 / - data alphaiw(:,1, 79) / & - & 37.7290460_wp, 36.1091840_wp, 32.2722340_wp, 24.0716250_wp, & - & 18.3385860_wp, 14.6143630_wp, 12.0774260_wp, 10.2474000_wp, & - & 8.8635320_wp, 7.7783310_wp, 6.9031680_wp, 6.1817050_wp, & - & 5.0613040_wp, 4.2321700_wp, 3.5957550_wp, 3.0941580_wp, & - & 2.6907340_wp, 1.9683670_wp, 1.4994510_wp, 0.9481020_wp, & - & 0.6497440_wp, 0.3139430_wp, 0.1830170_wp / -! REF AuH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 79) / 0.16039939518296_wp / - data refh (2, 79) / -0.16039939518296_wp / - data gffq (2, 79) / 0.02560952126341_wp / - data gffh (2, 79) / -0.02560952126341_wp / - data dftq (2, 79) / 0.02534000000000_wp / - data dfth (2, 79) / -0.02534200000000_wp / - data pbcq (2, 79) / 0.16039939518296_wp / - data pbch (2, 79) / -0.16039939518296_wp / - data clsq (2, 79) / 0.02560952126341_wp / - data clsh (2, 79) / -0.02560952126341_wp / - data hcount (2, 79) / 1.00000000000000_wp / - data ascale (2, 79) / 1.00000000000000_wp / - data refcovcn(2, 79) / 0.91830179564855_wp / - data refcn (2, 79) / 0.98458933772055_wp / - data refsys (2, 79) / 1 / - data alphaiw(:,2, 79) / & - & 36.6153320_wp, 35.4187520_wp, 32.5691470_wp, 25.9574740_wp, & - & 20.5780280_wp, 16.6720520_wp, 13.8374270_wp, 11.7244450_wp, & - & 10.1016410_wp, 8.8215770_wp, 7.7887820_wp, 6.9395760_wp, & - & 5.6295900_wp, 4.6707850_wp, 3.9429090_wp, 3.3749190_wp, & - & 2.9220340_wp, 2.1203720_wp, 1.6065850_wp, 1.0093190_wp, & - & 0.6892520_wp, 0.3316860_wp, 0.1930410_wp / - data refn(79) / 2 / -! REF Hg - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 80) / 0.0_wp / - data refh (1, 80) / 0.00000000000000_wp / - data gffq (1, 80) / 0.00000000000000_wp / - data gffh (1, 80) / 0.00000000000000_wp / - data dftq (1, 80) / 0.0_wp / - data dfth (1, 80) / 0.00000000000000_wp / - data pbcq (1, 80) / 0.0_wp / - data pbch (1, 80) / 0.00000000000000_wp / - data clsq (1, 80) / 0.00000000000000_wp / - data clsh (1, 80) / 0.00000000000000_wp / - data hcount (1, 80) / 0.00000000000000_wp / - data ascale (1, 80) / 1.00000000000000_wp / - data refcovcn(1, 80) / 0.00000000000000_wp / - data refcn (1, 80) / 0.00000000000000_wp / - data refsys (1, 80) / 1 / - data alphaiw(:,1, 80) / & - & 37.1668150_wp, 35.9903170_wp, 32.9876470_wp, 25.5237630_wp, & - & 19.5407590_wp, 15.4358360_wp, 12.6124980_wp, 10.5949600_wp, & - & 9.0927810_wp, 7.9334090_wp, 7.0116660_wp, 6.2609290_wp, & - & 5.1108470_wp, 4.2707020_wp, 3.6306640_wp, 3.1280940_wp, & - & 2.7244100_wp, 2.0009140_wp, 1.5295470_wp, 0.9722000_wp, & - & 0.6686340_wp, 0.3246570_wp, 0.1896630_wp / -! REF HgH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 80) / -0.04321502684659_wp / - data refh (2, 80) / 0.02160751342330_wp / - data gffq (2, 80) / 0.11991146919920_wp / - data gffh (2, 80) / -0.05995573459960_wp / - data dftq (2, 80) / 0.23877800000000_wp / - data dfth (2, 80) / -0.11938700000000_wp / - data pbcq (2, 80) / -0.04321502684659_wp / - data pbch (2, 80) / 0.02160751342330_wp / - data clsq (2, 80) / 0.11991146919920_wp / - data clsh (2, 80) / -0.05995573459960_wp / - data hcount (2, 80) / 2.00000000000000_wp / - data ascale (2, 80) / 1.00000000000000_wp / - data refcovcn(2, 80) / 1.89515764632510_wp / - data refcn (2, 80) / 1.98963020776929_wp / - data refsys (2, 80) / 1 / - data alphaiw(:,2, 80) / & - & 35.5596890_wp, 34.9453750_wp, 33.2600440_wp, 28.2046230_wp, & - & 23.0451020_wp, 18.8299000_wp, 15.6024300_wp, 13.1484490_wp, & - & 11.2575930_wp, 9.7724990_wp, 8.5831260_wp, 7.6133220_wp, & - & 6.1348920_wp, 5.0678290_wp, 4.2663670_wp, 3.6457370_wp, & - & 3.1535120_wp, 2.2866750_wp, 1.7331020_wp, 1.0902810_wp, & - & 0.7455680_wp, 0.3596280_wp, 0.2095320_wp / - data refn(80) / 2 / -! REF Tl - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 81) / -0.00000000000001_wp / - data refh (1, 81) / 0.00000000000000_wp / - data gffq (1, 81) / 0.00000000000000_wp / - data gffh (1, 81) / 0.00000000000000_wp / - data dftq (1, 81) / -0.00000000000001_wp / - data dfth (1, 81) / 0.00000000000000_wp / - data pbcq (1, 81) / -0.00000000000001_wp / - data pbch (1, 81) / 0.00000000000000_wp / - data clsq (1, 81) / 0.00000000000000_wp / - data clsh (1, 81) / 0.00000000000000_wp / - data hcount (1, 81) / 0.00000000000000_wp / - data ascale (1, 81) / 1.00000000000000_wp / - data refcovcn(1, 81) / 0.00000000000000_wp / - data refcn (1, 81) / 0.00000000000000_wp / - data refsys (1, 81) / 1 / - data alphaiw(:,1, 81) / & - & 75.4787320_wp, 66.9797680_wp, 52.7293310_wp, 33.2800020_wp, & - & 23.1647510_wp, 17.3598020_wp, 13.7123950_wp, 11.2540670_wp, & - & 9.5015210_wp, 8.1942640_wp, 7.1828260_wp, 6.3767320_wp, & - & 5.1706100_wp, 4.3089140_wp, 3.6612600_wp, 3.1566110_wp, & - & 2.7528300_wp, 2.0300880_wp, 1.5579660_wp, 0.9964200_wp, & - & 0.6883510_wp, 0.3365720_wp, 0.1974540_wp / -! REF TlH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 81) / 0.30915981534272_wp / - data refh (2, 81) / -0.30915981534272_wp / - data gffq (2, 81) / 0.05732791283824_wp / - data gffh (2, 81) / -0.05732791283824_wp / - data dftq (2, 81) / -0.01288900000000_wp / - data dfth (2, 81) / 0.01289000000000_wp / - data pbcq (2, 81) / 0.30915981534272_wp / - data pbch (2, 81) / -0.30915981534272_wp / - data clsq (2, 81) / 0.05732791283824_wp / - data clsh (2, 81) / -0.05732791283824_wp / - data hcount (2, 81) / 1.00000000000000_wp / - data ascale (2, 81) / 1.00000000000000_wp / - data refcovcn(2, 81) / 0.83218042800594_wp / - data refcn (2, 81) / 0.92674492705574_wp / - data refsys (2, 81) / 1 / - data alphaiw(:,2, 81) / & - & 73.7909520_wp, 67.2077030_wp, 55.1633950_wp, 36.6818870_wp, & - & 26.1091350_wp, 19.7299200_wp, 15.6034900_wp, 12.7753400_wp, & - & 10.7414800_wp, 9.2191530_wp, 8.0412980_wp, 7.1046070_wp, & - & 5.7107080_wp, 4.7240350_wp, 3.9895440_wp, 3.4223730_wp, & - & 2.9722160_wp, 2.1752900_wp, 1.6611010_wp, 1.0561290_wp, & - & 0.7272340_wp, 0.3542350_wp, 0.2074800_wp / -! REF TlH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 81) / 0.08292819294371_wp / - data refh (3, 81) / -0.04146409647185_wp / - data gffq (3, 81) / 0.10187349213041_wp / - data gffh (3, 81) / -0.05093674606521_wp / - data dftq (3, 81) / 0.22888700000000_wp / - data dfth (3, 81) / -0.11444800000000_wp / - data pbcq (3, 81) / 0.08292819294371_wp / - data pbch (3, 81) / -0.04146409647185_wp / - data clsq (3, 81) / 0.10187349213041_wp / - data clsh (3, 81) / -0.05093674606521_wp / - data hcount (3, 81) / 2.00000000000000_wp / - data ascale (3, 81) / 1.00000000000000_wp / - data refcovcn(3, 81) / 1.73451304607259_wp / - data refcn (3, 81) / 1.93019298965987_wp / - data refsys (3, 81) / 1 / - data alphaiw(:,3, 81) / & - & 51.2159910_wp, 49.0618590_wp, 44.5281440_wp, 34.5954290_wp, & - & 26.6152220_wp, 20.8897950_wp, 16.8343740_wp, 13.9090070_wp, & - & 11.7406120_wp, 10.0876440_wp, 8.7945760_wp, 7.7596980_wp, & - & 6.2135910_wp, 5.1188320_wp, 4.3061810_wp, 3.6812160_wp, & - & 3.1873790_wp, 2.3191740_wp, 1.7638260_wp, 1.1158640_wp, & - & 0.7661990_wp, 0.3719620_wp, 0.2175450_wp / -! REF TlH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 81) / -0.09717467138010_wp / - data refh (4, 81) / 0.03239155712670_wp / - data gffq (4, 81) / 0.14012325640618_wp / - data gffh (4, 81) / -0.04670775213539_wp / - data dftq (4, 81) / 0.32497300000000_wp / - data dfth (4, 81) / -0.10832333333333_wp / - data pbcq (4, 81) / -0.09717467138010_wp / - data pbch (4, 81) / 0.03239155712670_wp / - data clsq (4, 81) / 0.14012325640618_wp / - data clsh (4, 81) / -0.04670775213539_wp / - data hcount (4, 81) / 3.00000000000000_wp / - data ascale (4, 81) / 1.00000000000000_wp / - data refcovcn(4, 81) / 2.64455909521743_wp / - data refcn (4, 81) / 2.94201332191403_wp / - data refsys (4, 81) / 1 / - data alphaiw(:,4, 81) / & - & 44.4232940_wp, 43.5695950_wp, 41.2468990_wp, 34.4223640_wp, & - & 27.6300950_wp, 22.1919640_wp, 18.1026400_wp, 15.0481770_wp, & - & 12.7356250_wp, 10.9495660_wp, 9.5411710_wp, 8.4086990_wp, & - & 6.7118360_wp, 5.5101390_wp, 4.6201450_wp, 3.9379650_wp, & - & 3.4008700_wp, 2.4620390_wp, 1.8658870_wp, 1.1752790_wp, & - & 0.8049870_wp, 0.3896270_wp, 0.2275810_wp / - data refn(81) / 4 / -! REF Pb - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 82) / -0.00000000000001_wp / - data refh (1, 82) / 0.00000000000000_wp / - data gffq (1, 82) / 0.00000000000000_wp / - data gffh (1, 82) / 0.00000000000000_wp / - data dftq (1, 82) / -0.00000000000001_wp / - data dfth (1, 82) / 0.00000000000000_wp / - data pbcq (1, 82) / -0.00000000000001_wp / - data pbch (1, 82) / 0.00000000000000_wp / - data clsq (1, 82) / 0.00000000000000_wp / - data clsh (1, 82) / 0.00000000000000_wp / - data hcount (1, 82) / 0.00000000000000_wp / - data ascale (1, 82) / 1.00000000000000_wp / - data refcovcn(1, 82) / 0.00000000000000_wp / - data refcn (1, 82) / 0.00000000000000_wp / - data refsys (1, 82) / 1 / - data alphaiw(:,1, 82) / & - & 63.2905510_wp, 59.5286430_wp, 51.2607860_wp, 35.4025850_wp, & - & 25.1394190_wp, 18.7947900_wp, 14.7040930_wp, 11.9322080_wp, & - & 9.9660590_wp, 8.5145470_wp, 7.4056250_wp, 6.5334430_wp, & - & 5.2518040_wp, 4.3552580_wp, 3.6919830_wp, 3.1808980_wp, & - & 2.7750050_wp, 2.0530120_wp, 1.5823440_wp, 1.0201520_wp, & - & 0.7090500_wp, 0.3497720_wp, 0.2060120_wp / -! REF PbH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 82) / 0.25127061741389_wp / - data refh (2, 82) / -0.25127061741389_wp / - data gffq (2, 82) / 0.11449566751294_wp / - data gffh (2, 82) / -0.11449566751294_wp / - data dftq (2, 82) / 0.15350100000000_wp / - data dfth (2, 82) / -0.15350000000000_wp / - data pbcq (2, 82) / 0.25127061741389_wp / - data pbch (2, 82) / -0.25127061741389_wp / - data clsq (2, 82) / 0.11449566751294_wp / - data clsh (2, 82) / -0.11449566751294_wp / - data hcount (2, 82) / 1.00000000000000_wp / - data ascale (2, 82) / 1.00000000000000_wp / - data refcovcn(2, 82) / 0.90267202371440_wp / - data refcn (2, 82) / 0.93830467603587_wp / - data refsys (2, 82) / 1 / - data alphaiw(:,2, 82) / & - & 57.4725650_wp, 54.8466790_wp, 48.8575900_wp, 36.1749940_wp, & - & 26.8405620_wp, 20.5425950_wp, 16.2594910_wp, 13.2605030_wp, & - & 11.0893760_wp, 9.4661890_wp, 8.2168000_wp, 7.2301920_wp, & - & 5.7780700_wp, 4.7643580_wp, 4.0179560_wp, 3.4461300_wp, & - & 2.9946910_wp, 2.1989640_wp, 1.6860470_wp, 1.0800310_wp, & - & 0.7479170_wp, 0.3673300_wp, 0.2159550_wp / -! REF PbH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 82) / 0.36893958472478_wp / - data refh (3, 82) / -0.18446979236239_wp / - data gffq (3, 82) / 0.16758459323190_wp / - data gffh (3, 82) / -0.08379229661595_wp / - data dftq (3, 82) / 0.25734000000000_wp / - data dfth (3, 82) / -0.12867100000000_wp / - data pbcq (3, 82) / 0.36893958472478_wp / - data pbch (3, 82) / -0.18446979236239_wp / - data clsq (3, 82) / 0.16758459323190_wp / - data clsh (3, 82) / -0.08379229661595_wp / - data hcount (3, 82) / 2.00000000000000_wp / - data ascale (3, 82) / 1.00000000000000_wp / - data refcovcn(3, 82) / 1.86326667138745_wp / - data refcn (3, 82) / 1.93560176827475_wp / - data refsys (3, 82) / 1 / - data alphaiw(:,3, 82) / & - & 53.0414450_wp, 51.0751360_wp, 46.8366890_wp, 36.7990540_wp, & - & 28.3107680_wp, 22.1045460_wp, 17.6826350_wp, 14.4967630_wp, & - & 12.1481600_wp, 10.3717920_wp, 8.9944640_wp, 7.9020540_wp, & - & 6.2898170_wp, 5.1644070_wp, 4.3379580_wp, 3.7072310_wp, & - & 3.2113990_wp, 2.3434100_wp, 1.7888720_wp, 1.1395320_wp, & - & 0.7865880_wp, 0.3848350_wp, 0.2258800_wp / -! REF PbH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 82) / 0.20035516415189_wp / - data refh (4, 82) / -0.06678505471730_wp / - data gffq (4, 82) / 0.18265663815354_wp / - data gffh (4, 82) / -0.06088554605118_wp / - data dftq (4, 82) / 0.21484200000000_wp / - data dfth (4, 82) / -0.07161600000000_wp / - data pbcq (4, 82) / 0.20035516415189_wp / - data pbch (4, 82) / -0.06678505471730_wp / - data clsq (4, 82) / 0.18265663815354_wp / - data clsh (4, 82) / -0.06088554605118_wp / - data hcount (4, 82) / 3.00000000000000_wp / - data ascale (4, 82) / 1.00000000000000_wp / - data refcovcn(4, 82) / 2.79951773292937_wp / - data refcn (4, 82) / 2.90809757363721_wp / - data refsys (4, 82) / 1 / - data alphaiw(:,4, 82) / & - & 53.1115280_wp, 51.7198390_wp, 48.1733620_wp, 38.8959490_wp, & - & 30.4802980_wp, 24.0395110_wp, 19.3203190_wp, 15.8625500_wp, & - & 13.2876830_wp, 11.3287250_wp, 9.8050600_wp, 8.5950040_wp, & - & 6.8096590_wp, 5.5666540_wp, 4.6574470_wp, 3.9666200_wp, & - & 3.4259370_wp, 2.4857500_wp, 1.8900620_wp, 1.1981450_wp, & - & 0.8247670_wp, 0.4021920_wp, 0.2357430_wp / -! REF PbH4 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (5, 82) / 0.01348187443840_wp / - data refh (5, 82) / -0.00337046860960_wp / - data gffq (5, 82) / 0.17825662719618_wp / - data gffh (5, 82) / -0.04456415679904_wp / - data dftq (5, 82) / 0.25957200000000_wp / - data dfth (5, 82) / -0.06489175000000_wp / - data pbcq (5, 82) / 0.01348187443840_wp / - data pbch (5, 82) / -0.00337046860960_wp / - data clsq (5, 82) / 0.17825662719618_wp / - data clsh (5, 82) / -0.04456415679904_wp / - data hcount (5, 82) / 4.00000000000000_wp / - data ascale (5, 82) / 1.00000000000000_wp / - data refcovcn(5, 82) / 3.76444392234350_wp / - data refcn (5, 82) / 3.90982050474815_wp / - data refsys (5, 82) / 1 / - data alphaiw(:,5, 82) / & - & 50.0879780_wp, 49.2042630_wp, 46.7719060_wp, 39.3982430_wp, & - & 31.7542100_wp, 25.4539200_wp, 20.6426050_wp, 17.0297710_wp, & - & 14.2980180_wp, 12.1992850_wp, 10.5566110_wp, 9.2468670_wp, & - & 7.3088260_wp, 5.9581810_wp, 4.9713460_wp, 4.2231630_wp, & - & 3.6391300_wp, 2.6281690_wp, 1.9916070_wp, 1.2570530_wp, & - & 0.8631290_wp, 0.4196110_wp, 0.2456340_wp / - data refn(82) / 5 / -! REF Bi - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 83) / -0.00000000000000_wp / - data refh (1, 83) / 0.00000000000000_wp / - data gffq (1, 83) / 0.00000000000000_wp / - data gffh (1, 83) / 0.00000000000000_wp / - data dftq (1, 83) / -0.00000000000000_wp / - data dfth (1, 83) / 0.00000000000000_wp / - data pbcq (1, 83) / -0.00000000000000_wp / - data pbch (1, 83) / 0.00000000000000_wp / - data clsq (1, 83) / 0.00000000000000_wp / - data clsh (1, 83) / 0.00000000000000_wp / - data hcount (1, 83) / 0.00000000000000_wp / - data ascale (1, 83) / 1.00000000000000_wp / - data refcovcn(1, 83) / 0.00000000000000_wp / - data refcn (1, 83) / 0.00000000000000_wp / - data refsys (1, 83) / 1 / - data alphaiw(:,1, 83) / & - & 51.1916750_wp, 49.4069930_wp, 44.9458450_wp, 34.1505430_wp, & - & 25.5045870_wp, 19.5073500_wp, 15.3898030_wp, 12.4998210_wp, & - & 10.4110930_wp, 8.8561170_wp, 7.6660440_wp, 6.7322080_wp, & - & 5.3700990_wp, 4.4292980_wp, 3.7418080_wp, 3.2175040_wp, & - & 2.8044220_wp, 2.0757420_wp, 1.6033620_wp, 1.0390450_wp, & - & 0.7253430_wp, 0.3603050_wp, 0.2129720_wp / -! REF BiH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 83) / 0.16648528849973_wp / - data refh (2, 83) / -0.16648528849972_wp / - data gffq (2, 83) / 0.04276095694715_wp / - data gffh (2, 83) / -0.04276095694715_wp / - data dftq (2, 83) / 0.08093600000000_wp / - data dfth (2, 83) / -0.08093500000000_wp / - data pbcq (2, 83) / 0.16648528849973_wp / - data pbch (2, 83) / -0.16648528849972_wp / - data clsq (2, 83) / 0.04276095694715_wp / - data clsh (2, 83) / -0.04276095694715_wp / - data hcount (2, 83) / 1.00000000000000_wp / - data ascale (2, 83) / 1.00000000000000_wp / - data refcovcn(2, 83) / 0.93840398774753_wp / - data refcn (2, 83) / 0.98198108329616_wp / - data refsys (2, 83) / 1 / - data alphaiw(:,2, 83) / & - & 51.6147800_wp, 50.0629560_wp, 46.1204110_wp, 36.1339090_wp, & - & 27.6118910_wp, 21.4077340_wp, 17.0101490_wp, 13.8592580_wp, & - & 11.5510200_wp, 9.8174290_wp, 8.4832410_wp, 7.4329030_wp, & - & 5.8982610_wp, 4.8394220_wp, 4.0683880_wp, 3.4831190_wp, & - & 3.0243540_wp, 2.2217570_wp, 1.7070420_wp, 1.0988490_wp, & - & 0.7641350_wp, 0.3778150_wp, 0.2228850_wp / -! REF BiH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 83) / 0.27582968178310_wp / - data refh (3, 83) / -0.13791484089155_wp / - data gffq (3, 83) / 0.06545183973370_wp / - data gffh (3, 83) / -0.03272591986685_wp / - data dftq (3, 83) / 0.14715900000000_wp / - data dfth (3, 83) / -0.07358900000000_wp / - data pbcq (3, 83) / 0.27582968178310_wp / - data pbch (3, 83) / -0.13791484089155_wp / - data clsq (3, 83) / 0.06545183973370_wp / - data clsh (3, 83) / -0.03272591986685_wp / - data hcount (3, 83) / 2.00000000000000_wp / - data ascale (3, 83) / 1.00000000000000_wp / - data refcovcn(3, 83) / 1.87829610127455_wp / - data refcn (3, 83) / 1.96550673996239_wp / - data refsys (3, 83) / 1 / - data alphaiw(:,3, 83) / & - & 51.7479250_wp, 50.4406230_wp, 47.0464190_wp, 37.9441110_wp, & - & 29.6097990_wp, 23.2406220_wp, 18.5881070_wp, 15.1912320_wp, & - & 12.6725630_wp, 10.7660510_wp, 9.2914280_wp, 8.1270340_wp, & - & 6.4226970_wp, 5.2472620_wp, 4.3934730_wp, 3.7477030_wp, & - & 3.2435420_wp, 2.3673900_wp, 1.8104910_wp, 1.1585430_wp, & - & 0.8028630_wp, 0.3953020_wp, 0.2327880_wp / -! REF BiH3 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (4, 83) / 0.35078718856604_wp / - data refh (4, 83) / -0.11692906285535_wp / - data gffq (4, 83) / 0.07662886467999_wp / - data gffh (4, 83) / -0.02554295489333_wp / - data dftq (4, 83) / 0.19820500000000_wp / - data dfth (4, 83) / -0.06606666666667_wp / - data pbcq (4, 83) / 0.35078718856604_wp / - data pbch (4, 83) / -0.11692906285535_wp / - data clsq (4, 83) / 0.07662886467999_wp / - data clsh (4, 83) / -0.02554295489333_wp / - data hcount (4, 83) / 3.00000000000000_wp / - data ascale (4, 83) / 1.00000000000000_wp / - data refcovcn(4, 83) / 2.81907131341312_wp / - data refcn (4, 83) / 2.94995150877077_wp / - data refsys (4, 83) / 1 / - data alphaiw(:,4, 83) / & - & 51.5178550_wp, 50.4932930_wp, 47.7156380_wp, 39.5948620_wp, & - & 31.5084490_wp, 25.0123180_wp, 20.1276560_wp, 16.4983230_wp, & - & 13.7774350_wp, 11.7031450_wp, 10.0914150_wp, 8.8151820_wp, & - & 6.9437270_wp, 5.6530110_wp, 4.7171930_wp, 4.0113480_wp, & - & 3.4620540_wp, 2.5126730_wp, 1.9137260_wp, 1.2181320_wp, & - & 0.8415320_wp, 0.4127710_wp, 0.2426840_wp / - data refn(83) / 4 / -! REF Po - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 84) / 0.00000000000001_wp / - data refh (1, 84) / 0.00000000000000_wp / - data gffq (1, 84) / 0.00000000000000_wp / - data gffh (1, 84) / 0.00000000000000_wp / - data dftq (1, 84) / 0.00000000000001_wp / - data dfth (1, 84) / 0.00000000000000_wp / - data pbcq (1, 84) / 0.00000000000001_wp / - data pbch (1, 84) / 0.00000000000000_wp / - data clsq (1, 84) / 0.00000000000000_wp / - data clsh (1, 84) / 0.00000000000000_wp / - data hcount (1, 84) / 0.00000000000000_wp / - data ascale (1, 84) / 1.00000000000000_wp / - data refcovcn(1, 84) / 0.00000000000000_wp / - data refcn (1, 84) / 0.00000000000000_wp / - data refsys (1, 84) / 1 / - data alphaiw(:,1, 84) / & - & 45.7354800_wp, 44.5177550_wp, 41.3554830_wp, 32.9793560_wp, & - & 25.5092680_wp, 19.9242900_wp, 15.8977680_wp, 12.9790260_wp, & - & 10.8242560_wp, 9.1984520_wp, 7.9445240_wp, 6.9570500_wp, & - & 5.5167450_wp, 4.5271540_wp, 3.8097850_wp, 3.2672340_wp, & - & 2.8429600_wp, 2.1014180_wp, 1.6245240_wp, 1.0563850_wp, & - & 0.7399150_wp, 0.3695680_wp, 0.2190670_wp / -! REF PoH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 84) / 0.13640050127609_wp / - data refh (2, 84) / -0.13640050127609_wp / - data gffq (2, 84) / -0.04479748091835_wp / - data gffh (2, 84) / 0.04479748091835_wp / - data dftq (2, 84) / 0.01268700000000_wp / - data dfth (2, 84) / -0.01268500000000_wp / - data pbcq (2, 84) / 0.13640050127609_wp / - data pbch (2, 84) / -0.13640050127609_wp / - data clsq (2, 84) / -0.04479748091835_wp / - data clsh (2, 84) / 0.04479748091835_wp / - data hcount (2, 84) / 1.00000000000000_wp / - data ascale (2, 84) / 1.00000000000000_wp / - data refcovcn(2, 84) / 0.93512916979697_wp / - data refcn (2, 84) / 0.98152738589119_wp / - data refsys (2, 84) / 1 / - data alphaiw(:,2, 84) / & - & 47.9831520_wp, 46.8085170_wp, 43.7444240_wp, 35.4613210_wp, & - & 27.8088110_wp, 21.9082420_wp, 17.5604940_wp, 14.3629380_wp, & - & 11.9797160_wp, 10.1702660_wp, 8.7691240_wp, 7.6631150_wp, & - & 6.0479100_wp, 4.9390680_wp, 4.1374920_wp, 3.5335950_wp, & - & 3.0634060_wp, 2.2476620_wp, 1.7283170_wp, 1.1162240_wp, & - & 0.7787240_wp, 0.3870890_wp, 0.2289900_wp / -! REF PoH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (3, 84) / 0.28152411931918_wp / - data refh (3, 84) / -0.14076205965959_wp / - data gffq (3, 84) / -0.02201995669726_wp / - data gffh (3, 84) / 0.01100997834863_wp / - data dftq (3, 84) / 0.01564400000000_wp / - data dfth (3, 84) / -0.00783200000000_wp / - data pbcq (3, 84) / 0.28152411931918_wp / - data pbch (3, 84) / -0.14076205965959_wp / - data clsq (3, 84) / -0.02201995669726_wp / - data clsh (3, 84) / 0.01100997834863_wp / - data hcount (3, 84) / 2.00000000000000_wp / - data ascale (3, 84) / 1.00000000000000_wp / - data refcovcn(3, 84) / 1.87110482058901_wp / - data refcn (3, 84) / 1.96393490432407_wp / - data refsys (3, 84) / 1 / - data alphaiw(:,3, 84) / & - & 49.9757880_wp, 48.8536140_wp, 45.9097740_wp, 37.7785020_wp, & - & 29.9993350_wp, 23.8231110_wp, 19.1794330_wp, 15.7185060_wp, & - & 13.1162960_wp, 11.1291240_wp, 9.5845740_wp, 8.3625420_wp, & - & 6.5753180_wp, 5.3486700_wp, 4.4636720_wp, 3.7988870_wp, & - & 3.2830670_wp, 2.3934820_wp, 1.8318420_wp, 1.1759270_wp, & - & 0.8174500_wp, 0.4045760_wp, 0.2388960_wp / - data refn(84) / 3 / -! REF At - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 85) / 0.00000000000001_wp / - data refh (1, 85) / 0.00000000000000_wp / - data gffq (1, 85) / 0.00000000000000_wp / - data gffh (1, 85) / 0.00000000000000_wp / - data dftq (1, 85) / 0.00000000000001_wp / - data dfth (1, 85) / 0.00000000000000_wp / - data pbcq (1, 85) / 0.00000000000001_wp / - data pbch (1, 85) / 0.00000000000000_wp / - data clsq (1, 85) / 0.00000000000000_wp / - data clsh (1, 85) / 0.00000000000000_wp / - data hcount (1, 85) / 0.00000000000000_wp / - data ascale (1, 85) / 1.00000000000000_wp / - data refcovcn(1, 85) / 0.00000000000000_wp / - data refcn (1, 85) / 0.00000000000000_wp / - data refsys (1, 85) / 1 / - data alphaiw(:,1, 85) / & - & 39.1638670_wp, 38.4250150_wp, 36.4213580_wp, 30.5411780_wp, & - & 24.6134160_wp, 19.7657890_wp, 16.0524090_wp, 13.2471470_wp, & - & 11.1156700_wp, 9.4745710_wp, 8.1909470_wp, 7.1705270_wp, & - & 5.6711490_wp, 4.6378720_wp, 3.8904420_wp, 3.3277200_wp, & - & 2.8899970_wp, 2.1310810_wp, 1.6471780_wp, 1.0734420_wp, & - & 0.7539160_wp, 0.3784910_wp, 0.2250150_wp / -! REF AtH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (2, 85) / 0.03800713219800_wp / - data refh (2, 85) / -0.03800713219800_wp / - data gffq (2, 85) / -0.07596582020292_wp / - data gffh (2, 85) / 0.07596582020292_wp / - data dftq (2, 85) / -0.04863100000000_wp / - data dfth (2, 85) / 0.04863400000000_wp / - data pbcq (2, 85) / 0.03800713219800_wp / - data pbch (2, 85) / -0.03800713219800_wp / - data clsq (2, 85) / -0.07596582020292_wp / - data clsh (2, 85) / 0.07596582020292_wp / - data hcount (2, 85) / 1.00000000000000_wp / - data ascale (2, 85) / 1.00000000000000_wp / - data refcovcn(2, 85) / 0.97711087656722_wp / - data refcn (2, 85) / 0.99539313449513_wp / - data refsys (2, 85) / 1 / - data alphaiw(:,2, 85) / & - & 42.3026280_wp, 41.5366110_wp, 39.4596880_wp, 33.3254640_wp, & - & 27.0380510_wp, 21.8068890_wp, 17.7463530_wp, 14.6509070_wp, & - & 12.2850030_wp, 10.4566080_wp, 9.0232990_wp, 7.8825660_wp, & - & 6.2059600_wp, 5.0520660_wp, 4.2196050_wp, 3.5950280_wp, & - & 3.1110670_wp, 2.2775460_wp, 1.7510350_wp, 1.1332590_wp, & - & 0.7926970_wp, 0.3959980_wp, 0.2349320_wp / - data refn(85) / 2 / -! REF Rn - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1, 86) / 0.0_wp / - data refh (1, 86) / 0.00000000000000_wp / - data gffq (1, 86) / 0.00000000000000_wp / - data gffh (1, 86) / 0.00000000000000_wp / - data dftq (1, 86) / 0.0_wp / - data dfth (1, 86) / 0.00000000000000_wp / - data pbcq (1, 86) / 0.0_wp / - data pbch (1, 86) / 0.00000000000000_wp / - data clsq (1, 86) / 0.00000000000000_wp / - data clsh (1, 86) / 0.00000000000000_wp / - data hcount (1, 86) / 0.00000000000000_wp / - data ascale (1, 86) / 1.00000000000000_wp / - data refcovcn(1, 86) / 0.00000000000000_wp / - data refcn (1, 86) / 0.00000000000000_wp / - data refsys (1, 86) / 1 / - data alphaiw(:,1, 86) / & - & 33.6514050_wp, 33.1852420_wp, 31.8852830_wp, 27.7786920_wp, & - & 23.2154680_wp, 19.1736050_wp, 15.8877090_wp, 13.2945880_wp, & - & 11.2595530_wp, 9.6544200_wp, 8.3760900_wp, 7.3462510_wp, & - & 5.8137240_wp, 4.7476360_wp, 3.9742240_wp, 3.3924070_wp, & - & 2.9410550_wp, 2.1630540_wp, 1.6707900_wp, 1.0904110_wp, & - & 0.7676850_wp, 0.3873300_wp, 0.2309680_wp / - data refn(86) / 1 / -! REF Cn - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1,112) / 0.00000000000000_wp / - data refh (1,112) / 0.00000000000000_wp / - data gffq (1,112) / 0.00000000000000_wp / - data gffh (1,112) / 0.00000000000000_wp / - data dftq (1,112) / 0.00000000000000_wp / - data dfth (1,112) / 0.00000000000000_wp / - data pbcq (1,112) / 0.00000000000000_wp / - data pbch (1,112) / 0.00000000000000_wp / - data clsq (1,112) / 0.00000000000000_wp / - data clsh (1,112) / 0.00000000000000_wp / - data hcount (1,112) / 0.00000000000000_wp / - data ascale (1,112) / 1.00000000000000_wp / - data refcovcn(1,112) / 0.00000000000000_wp / - data refcn (1,112) / 0.00000000000000_wp / - data refsys (1,112) / 1 / - data alphaiw(:,1,112) / & - & 28.9658506_wp, 28.5229043_wp, 27.3194441_wp, 23.7497041_wp, & - & 20.0600679_wp, 16.9382662_wp, 14.4456995_wp, 12.4709213_wp, & - & 10.8915816_wp, 9.6105637_wp, 8.5564757_wp, 7.6775158_wp, & - & 6.3032570_wp, 5.2860251_wp, 4.5087413_wp, 3.8995856_wp, & - & 3.4123111_wp, 2.5460363_wp, 1.9872976_wp, 1.3293939_wp, & - & 0.9663593_wp, 0.5321666_wp, 0.3423450_wp / - data refn(112) / 1 / -! REF NhH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1,113) / 0.10288904092396_wp / - data refh (1,113) / -0.10288904092396_wp / - data gffq (1,113) / 0.10288904092396_wp / - data gffh (1,113) / -0.10288904092396_wp / - data dftq (1,113) / 0.10288904092396_wp / - data dfth (1,113) / -0.10288904092396_wp / - data pbcq (1,113) / 0.10288904092396_wp / - data pbch (1,113) / -0.10288904092396_wp / - data clsq (1,113) / 0.10288904092396_wp / - data clsh (1,113) / -0.10288904092396_wp / - data hcount (1,113) / 1.00000000000000_wp / - data ascale (1,113) / 1.00000000000000_wp / - data refcovcn(1,113) / 0.83118288370659_wp / - data refcn (1,113) / 0.94277714762458_wp / - data refsys (1,113) / 1 / - data alphaiw(:,1,113) / & - & 36.8515202_wp, 35.9314075_wp, 33.7296086_wp, 28.2311084_wp, & - & 23.2301521_wp, 19.2714758_wp, 16.2269059_wp, 13.8738534_wp, & - & 12.0270465_wp, 10.5514261_wp, 9.3517015_wp, 8.3607091_wp, & - & 6.8266410_wp, 5.7014944_wp, 4.8468778_wp, 4.1800460_wp, & - & 3.6485283_wp, 2.7081324_wp, 2.1050561_wp, 1.3991594_wp, & - & 1.0122747_wp, 0.5535296_wp, 0.3548537_wp / - data refn(113) / 1 / -! REF Fl - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1,114) / 0.00000000000000_wp / - data refh (1,114) / 0.00000000000000_wp / - data gffq (1,114) / 0.00000000000000_wp / - data gffh (1,114) / 0.00000000000000_wp / - data dftq (1,114) / 0.00000000000000_wp / - data dfth (1,114) / 0.00000000000000_wp / - data pbcq (1,114) / 0.00000000000000_wp / - data pbch (1,114) / 0.00000000000000_wp / - data clsq (1,114) / 0.00000000000000_wp / - data clsh (1,114) / 0.00000000000000_wp / - data hcount (1,114) / 0.00000000000000_wp / - data ascale (1,114) / 1.00000000000000_wp / - data refcovcn(1,114) / 0.00000000000000_wp / - data refcn (1,114) / 0.00000000000000_wp / - data refsys (1,114) / 1 / - data alphaiw(:,1,114) / & - & 31.0177261_wp, 30.3409187_wp, 28.5968922_wp, 24.0264841_wp, & - & 19.8927260_wp, 16.6470264_wp, 14.1460801_wp, 12.2005462_wp, & - & 10.6619593_wp, 9.4233104_wp, 8.4088155_wp, 7.5647344_wp, & - & 6.2444458_wp, 5.2627485_wp, 4.5076687_wp, 3.9118848_wp, & - & 3.4323326_wp, 2.5724899_wp, 2.0125562_wp, 1.3479270_wp, & - & 0.9794339_wp, 0.5389514_wp, 0.3469517_wp / - data refn(114) / 1 / -! REF LvH2 - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1,116) / 0.04481663412472_wp / - data refh (1,116) / -0.02240831706236_wp / - data gffq (1,116) / 0.04481663412472_wp / - data gffh (1,116) / -0.02240831706236_wp / - data dftq (1,116) / 0.04481663412472_wp / - data dfth (1,116) / -0.02240831706236_wp / - data pbcq (1,116) / 0.04481663412472_wp / - data pbch (1,116) / -0.02240831706236_wp / - data clsq (1,116) / 0.04481663412472_wp / - data clsh (1,116) / -0.02240831706236_wp / - data hcount (1,116) / 2.00000000000000_wp / - data ascale (1,116) / 1.00000000000000_wp / - data refcovcn(1,116) / 1.74812370366573_wp / - data refcn (1,116) / 1.98131399263162_wp / - data refsys (1,116) / 1 / - data alphaiw(:,1,116) / & - & 62.5965347_wp, 59.9793469_wp, 54.2098284_wp, 41.6476762_wp, & - & 31.8504866_wp, 24.9639388_wp, 20.1291251_wp, 16.6500840_wp, & - & 14.0715476_wp, 12.1054557_wp, 10.5676443_wp, 9.3376437_wp, & - & 7.5027755_wp, 6.2067008_wp, 5.2468060_wp, 4.5100150_wp, & - & 3.9287041_wp, 2.9084035_wp, 2.2561760_wp, 1.4921393_wp, & - & 1.0737727_wp, 0.5817618_wp, 0.3715195_wp / - data refn(115) / 1 / -! REF McH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1,115) / 0.10991065534975_wp / - data refh (1,115) / -0.10991065534975_wp / - data gffq (1,115) / 0.10991065534975_wp / - data gffh (1,115) / -0.10991065534975_wp / - data dftq (1,115) / 0.10991065534975_wp / - data dfth (1,115) / -0.10991065534975_wp / - data pbcq (1,115) / 0.10991065534975_wp / - data pbch (1,115) / -0.10991065534975_wp / - data clsq (1,115) / 0.10991065534975_wp / - data clsh (1,115) / -0.10991065534975_wp / - data hcount (1,115) / 1.00000000000000_wp / - data ascale (1,115) / 1.00000000000000_wp / - data refcovcn(1,115) / 0.80392173226442_wp / - data refcn (1,115) / 0.91220333076895_wp / - data refsys (1,115) / 1 / - data alphaiw(:,1,115) / & - & 50.5879876_wp, 48.5224886_wp, 43.8104441_wp, 33.6795593_wp, & - & 26.0680976_wp, 20.7866748_wp, 17.0594839_wp, 14.3406936_wp, & - & 12.2916388_wp, 10.7020689_wp, 9.4379170_wp, 8.4110146_wp, & - & 6.8482249_wp, 5.7186423_wp, 4.8669543_wp, 4.2042872_wp, & - & 3.6761256_wp, 2.7387147_wp, 2.1335072_wp, 1.4195987_wp, & - & 1.0262708_wp, 0.5601697_wp, 0.3590984_wp / - data refn(116) / 1 / -! REF TsH - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1,117) / 0.07044735360796_wp / - data refh (1,117) / -0.07044735360796_wp / - data gffq (1,117) / 0.07044735360796_wp / - data gffh (1,117) / -0.07044735360796_wp / - data dftq (1,117) / 0.07044735360796_wp / - data dfth (1,117) / -0.07044735360796_wp / - data pbcq (1,117) / 0.07044735360796_wp / - data pbch (1,117) / -0.07044735360796_wp / - data clsq (1,117) / 0.07044735360796_wp / - data clsh (1,117) / -0.07044735360796_wp / - data hcount (1,117) / 1.00000000000000_wp / - data ascale (1,117) / 1.00000000000000_wp / - data refcovcn(1,117) / 0.85819693463106_wp / - data refcn (1,117) / 0.97277918745352_wp / - data refsys (1,117) / 1 / - data alphaiw(:,1,117) / & - & 68.0864127_wp, 64.1264282_wp, 56.6470176_wp, 42.0637390_wp, & - & 31.4475652_wp, 24.2894637_wp, 19.3977301_wp, 15.9410604_wp, & - & 13.4120039_wp, 11.5024670_wp, 10.0205855_wp, 8.8430108_wp, & - & 7.0995079_wp, 5.8772976_wp, 4.9763464_wp, 4.2864060_wp, & - & 3.7423450_wp, 2.7856521_wp, 2.1708261_wp, 1.4447260_wp, & - & 1.0436089_wp, 0.5684047_wp, 0.3641795_wp / - data refn(117) / 1 / -! REF Og - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1906 - data refq (1,118) / 0.00000000000000_wp / - data refh (1,118) / 0.00000000000000_wp / - data gffq (1,118) / 0.00000000000000_wp / - data gffh (1,118) / 0.00000000000000_wp / - data dftq (1,118) / 0.00000000000000_wp / - data dfth (1,118) / 0.00000000000000_wp / - data pbcq (1,118) / 0.00000000000000_wp / - data pbch (1,118) / 0.00000000000000_wp / - data clsq (1,118) / 0.00000000000000_wp / - data clsh (1,118) / 0.00000000000000_wp / - data hcount (1,118) / 0.00000000000000_wp / - data ascale (1,118) / 1.00000000000000_wp / - data refcovcn(1,118) / 0.00000000000000_wp / - data refcn (1,118) / 0.00000000000000_wp / - data refsys (1,118) / 1 / - data alphaiw(:,1,118) / & - & 60.1915989_wp, 57.8350021_wp, 52.2126738_wp, 39.5649630_wp, & - & 29.8330516_wp, 23.1060271_wp, 18.4549609_wp, 15.1539330_wp, & - & 12.7366393_wp, 10.9128902_wp, 9.4998323_wp, 8.3792180_wp, & - & 6.7254432_wp, 5.5711554_wp, 4.7232296_wp, 4.0753582_wp, & - & 3.5649854_wp, 2.6668767_wp, 2.0874183_wp, 1.3980570_wp, & - & 1.0139007_wp, 0.5552450_wp, 0.3569580_wp / - data refn(118) / 1 / diff --git a/qupkake/xtb-641/xtb-6.4.1/include/xtb.h b/qupkake/xtb-641/xtb-6.4.1/include/xtb.h deleted file mode 100644 index 3601c2a..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/include/xtb.h +++ /dev/null @@ -1,304 +0,0 @@ -/* This file is part of xtb. - * - * Copyright (C) 2019-2020 Sebastian Ehlert - * - * This program is free software: you can redistribute it and/or modify - * it under the terms of the GNU Lesser General Public License as published by - * the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * This program is distributed in the hope that it will be useful, - * but WITHOUT ANY WARRANTY; without even the implied warranty of - * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - * GNU Lesser General Public License for more details. - * - * You should have received a copy of the GNU Lesser General Public License - * along with this program. If not, see . - */ -#pragma once - -#define XTB_API_ENTRY -#define XTB_API_CALL -#define XTB_API_SUFFIX__VERSION_1_0_0 - -/// Define proprocessor to allow to check for specific API features -#define XTB_API_VERSION 10000 -#define XTB_VERSION_6_3_0 1 -#define XTB_VERSION_6_3_1 1 -#define XTB_VERSION_6_3_2 1 -#define XTB_VERSION_6_3_3 1 - -/// Possible print levels for API calls -#define XTB_VERBOSITY_FULL 2 -#define XTB_VERBOSITY_MINIMAL 1 -#define XTB_VERBOSITY_MUTED 0 - -#ifdef __cplusplus -extern "C" { -#else -#include -#endif - -/* - * Opaque pointers to Fortran objects -**/ - -/// Calculation environment class -typedef struct _xtb_TEnvironment* xtb_TEnvironment; - -/// Molecular structure data class -typedef struct _xtb_TMolecule* xtb_TMolecule; - -/// Single point calculator class -typedef struct _xtb_TCalculator* xtb_TCalculator; - -/// Single point results class -typedef struct _xtb_TResults* xtb_TResults; - -/* - * Query for semantic API version -**/ - -/// Returns API version as 10000 * major + 100 * minor + 1 * patch -extern XTB_API_ENTRY int XTB_API_CALL -xtb_getAPIVersion() XTB_API_SUFFIX__VERSION_1_0_0; - -/* - * Calculation environment -**/ - -/// Create new xtb calculation environment object -extern XTB_API_ENTRY xtb_TEnvironment XTB_API_CALL -xtb_newEnvironment(void) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Delete a xtb calculation environment object -extern XTB_API_ENTRY void XTB_API_CALL -xtb_delEnvironment(xtb_TEnvironment* /* env */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Check current status of calculation environment -extern XTB_API_ENTRY int XTB_API_CALL -xtb_checkEnvironment(xtb_TEnvironment /* env */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Show and empty error stack -extern XTB_API_ENTRY void XTB_API_CALL -xtb_showEnvironment(xtb_TEnvironment /* env */, - const char* /* message */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Return and empty error stack -extern XTB_API_ENTRY void XTB_API_CALL -xtb_getError(xtb_TEnvironment /* env */, - char* /* buffer */, - const int* /* buffersize */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Bind output from this environment -extern XTB_API_ENTRY void XTB_API_CALL -xtb_setOutput(xtb_TEnvironment /* env */, - const char* /* filename */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Release output unit from this environment -extern XTB_API_ENTRY void XTB_API_CALL -xtb_releaseOutput(xtb_TEnvironment /* env */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Set verbosity of calculation output -extern XTB_API_ENTRY void XTB_API_CALL -xtb_setVerbosity(xtb_TEnvironment /* env */, - int /* verbosity */) XTB_API_SUFFIX__VERSION_1_0_0; - -/* - * Molecular structure data class -**/ - -/// Create new molecular structure data (quantities in Bohr) -extern XTB_API_ENTRY xtb_TMolecule XTB_API_CALL -xtb_newMolecule(xtb_TEnvironment /* env */, - const int* /* natoms */, - const int* /* numbers [natoms] */, - const double* /* positions [natoms][3] */, - const double* /* charge in e */, - const int* /* uhf */, - const double* /* lattice [3][3] */, - const bool* /* periodic [3] */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Delete molecular structure data -extern XTB_API_ENTRY void XTB_API_CALL -xtb_delMolecule(xtb_TMolecule* /* mol */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Update coordinates and lattice parameters (quantities in Bohr) -extern XTB_API_ENTRY void XTB_API_CALL -xtb_updateMolecule(xtb_TEnvironment /* env */, - xtb_TMolecule /* mol */, - const double* /* positions [natoms][3] */, - const double* /* lattice [3][3] */) XTB_API_SUFFIX__VERSION_1_0_0; - -/* - * Singlepoint calculator -**/ - -/// Create new calculator object -extern XTB_API_ENTRY xtb_TCalculator XTB_API_CALL -xtb_newCalculator(void) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Delete calculator object -extern XTB_API_ENTRY void XTB_API_CALL -xtb_delCalculator(xtb_TCalculator* /* calc */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Load GFN0-xTB calculator -extern XTB_API_ENTRY void XTB_API_CALL -xtb_loadGFN0xTB(xtb_TEnvironment /* env */, - xtb_TMolecule /* mol */, - xtb_TCalculator /* calc */, - char* /* filename */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Load GFN1-xTB calculator -extern XTB_API_ENTRY void XTB_API_CALL -xtb_loadGFN1xTB(xtb_TEnvironment /* env */, - xtb_TMolecule /* mol */, - xtb_TCalculator /* calc */, - char* /* filename */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Load GFN2-xTB calculator -extern XTB_API_ENTRY void XTB_API_CALL -xtb_loadGFN2xTB(xtb_TEnvironment /* env */, - xtb_TMolecule /* mol */, - xtb_TCalculator /* calc */, - char* /* filename */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Load GFN-FF calculator -extern XTB_API_ENTRY void XTB_API_CALL -xtb_loadGFNFF(xtb_TEnvironment /* env */, - xtb_TMolecule /* mol */, - xtb_TCalculator /* calc */, - char* /* filename */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Add a solvation model to calculator (requires loaded parametrisation) -extern XTB_API_ENTRY void XTB_API_CALL -xtb_setSolvent(xtb_TEnvironment /* env */, - xtb_TCalculator /* calc */, - char* /* solvent */, - int* /* state */, - double* /* temp */, - int* /* grid */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Unset the solvation model -extern XTB_API_ENTRY void XTB_API_CALL -xtb_releaseSolvent(xtb_TEnvironment /* env */, - xtb_TCalculator /* calc */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Add a external charge potential to calculator (only supported in GFN1/2-xTB) -extern XTB_API_ENTRY void XTB_API_CALL -xtb_setExternalCharges(xtb_TEnvironment /* env */, - xtb_TCalculator /* calc */, - int* /* n */, - int* /* numbers [n] */, - double* /* charges [n] */, - double* /* positions [n][3] */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Unset the external charge potential -extern XTB_API_ENTRY void XTB_API_CALL -xtb_releaseExternalCharges(xtb_TEnvironment /* env */, - xtb_TCalculator /* calc */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Set numerical accuracy of calculator in the range of 1000 to 0.0001 -extern XTB_API_ENTRY void XTB_API_CALL -xtb_setAccuracy(xtb_TEnvironment /* env */, - xtb_TCalculator /* calc */, - double /* accuracy */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Set maximum number of iterations for self-consistent TB calculators -extern XTB_API_ENTRY void XTB_API_CALL -xtb_setMaxIter(xtb_TEnvironment /* env */, - xtb_TCalculator /* calc */, - int /* iterations */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Set electronic temperature for level filling in tight binding calculators in K -extern XTB_API_ENTRY void XTB_API_CALL -xtb_setElectronicTemp(xtb_TEnvironment /* env */, - xtb_TCalculator /* calc */, - double /* temperature */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Perform singlepoint calculation -extern XTB_API_ENTRY void XTB_API_CALL -xtb_singlepoint(xtb_TEnvironment /* env */, - xtb_TMolecule /* mol */, - xtb_TCalculator /* calc */, - xtb_TResults /* res */) XTB_API_SUFFIX__VERSION_1_0_0; - -/* - * Calculation results -**/ - -/// Create new singlepoint results object -extern XTB_API_ENTRY xtb_TResults XTB_API_CALL -xtb_newResults(void) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Delete singlepoint results object -extern XTB_API_ENTRY void XTB_API_CALL -xtb_delResults(xtb_TResults* /* res */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Create copy from a singlepoint results object -extern XTB_API_ENTRY xtb_TResults XTB_API_CALL -xtb_copyResults(xtb_TResults /* res */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Query singlepoint results object for energy in Hartree -extern XTB_API_ENTRY void XTB_API_CALL -xtb_getEnergy(xtb_TEnvironment /* env */, - xtb_TResults /* res */, - double* /* energy */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Query singlepoint results object for gradient in Hartree / Bohr -extern XTB_API_ENTRY void XTB_API_CALL -xtb_getGradient(xtb_TEnvironment /* env */, - xtb_TResults /* res */, - double* /* gradient [natoms][3] */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Query singlepoint results object for virial in Hartree -extern XTB_API_ENTRY void XTB_API_CALL -xtb_getVirial(xtb_TEnvironment /* env */, - xtb_TResults /* res */, - double* /* virial [3][3] */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Query singlepoint results object for dipole in e Bohr -extern XTB_API_ENTRY void XTB_API_CALL -xtb_getDipole(xtb_TEnvironment /* env */, - xtb_TResults /* res */, - double* /* dipole [3] */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Query singlepoint results object for partial charges in e -extern XTB_API_ENTRY void XTB_API_CALL -xtb_getCharges(xtb_TEnvironment /* env */, - xtb_TResults /* res */, - double* /* charges [natoms] */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Query singlepoint results object for bond orders -extern XTB_API_ENTRY void XTB_API_CALL -xtb_getBondOrders(xtb_TEnvironment /* env */, - xtb_TResults /* res */, - double* /* wbo [natoms][natoms] */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Query singlepoint results object for the number of basis functions -extern XTB_API_ENTRY void XTB_API_CALL -xtb_getNao(xtb_TEnvironment /* env */, - xtb_TResults /* res */, - int* /* nao */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Query singlepoint results object for orbital energies in Hartree [nao] -extern XTB_API_ENTRY void XTB_API_CALL -xtb_getOrbitalEigenvalues(xtb_TEnvironment /* env */, - xtb_TResults /* res */, - double* /* emo */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Query singlepoint results object for occupation numbers [nao] -extern XTB_API_ENTRY void XTB_API_CALL -xtb_getOrbitalOccupations(xtb_TEnvironment /* env */, - xtb_TResults /* res */, - double* /* focc */) XTB_API_SUFFIX__VERSION_1_0_0; - -/// Query singlepoint results object for orbital coefficients [nao][nao] -extern XTB_API_ENTRY void XTB_API_CALL -xtb_getOrbitalCoefficients(xtb_TEnvironment /* env */, - xtb_TResults /* res */, - double* /* c */) XTB_API_SUFFIX__VERSION_1_0_0; - -#ifdef __cplusplus -} -#endif diff --git a/qupkake/xtb-641/xtb-6.4.1/man/Makefile b/qupkake/xtb-641/xtb-6.4.1/man/Makefile deleted file mode 100644 index a3dbcb9..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/man/Makefile +++ /dev/null @@ -1,117 +0,0 @@ -#!/bin/make -f - -TXT := RELEASE_NOTES -## 1 Executable programs or shell commands -TXT1 := dftd4 cosmosolv cosmothermrd thermo xtb -## 2 System calls -TXT2 := -## 3 Library calls (functions within program libraries) -TXT3 := thermo distort -## 4 Special files (usually found in /dev) -TXT4 := -## 5 File formats and conventions eg /etc/passwd -TXT5 := -## 6 Games -TXT6 := -## 7 Miscellaneous (including macro packages and conventions) -## here we place all benchmarks in our arsenal -TXT7 := xcontrol -#MAN7 += ACONF ADIM6 AHB21 AL2X6 ALK8 ALKBDE10 Amino20x4 -#MAN7 += BH76 BH76RC BHDIV10 BHPERI BHROT27 BSR36 BUT14DIOL -#MAN7 += Bühl-3d Bühl-4d Bühl-5d -#MAN7 += C15 C60ISO CARBHB12 CDIE20 CHB6 -#MAN7 += DARC DC13 DIPCS10 -#MAN7 += FH51 -#MAN7 += G21EA G21IP G2RC GrubbsII -#MAN7 += HAL59 HEAVY28 HEAVYSB11 HMGB11 -#MAN7 += ICONF IDISP IL16 IL-2013 INV24 ISO34 ISOL24 -#MAN7 += LMGB35 -#MAN7 += MB16-43 MCONF MOR41 -#MAN7 += NBPRC NCIBLIND10 -#MAN7 += PA26 PArel PCONF21 PNICO23 PX13 -#MAN7 += RC21 RG18 RSE43 R160x6 -#MAN7 += S22 S22x5 S66 S66x8 S30L SCONF SIE4x4 -#MAN7 += TAUT15 TOMC6 -#MAN7 += UPU23 -#MAN7 += W4-11 WATER27 WCPT18 WCCR10 -#MAN7 += YBDE18 -#MAN7 += X40x10 - -MAN1 := $(patsubst %,man1/%.1,$(TXT1)) -MAN2 := $(patsubst %,man2/%.2,$(TXT2)) -MAN3 := $(patsubst %,man3/%.3,$(TXT3)) -MAN4 := $(patsubst %,man4/%.4,$(TXT4)) -MAN5 := $(patsubst %,man5/%.5,$(TXT5)) -MAN6 := $(patsubst %,man6/%.6,$(TXT6)) -MAN7 := $(patsubst %,man7/%.7,$(TXT7)) -MAN := $(MAN1) -MAN += $(MAN2) -MAN += $(MAN3) -MAN += $(MAN4) -MAN += $(MAN5) -MAN += $(MAN6) -MAN += $(MAN7) - -PDF := $(patsubst %,%.1.pdf,$(TXT1)) -PDF += $(patsubst %,%.2.pdf,$(TXT2)) -PDF += $(patsubst %,%.3.pdf,$(TXT3)) -PDF += $(patsubst %,%.4.pdf,$(TXT4)) -PDF += $(patsubst %,%.5.pdf,$(TXT5)) -PDF += $(patsubst %,%.6.pdf,$(TXT6)) -PDF += $(patsubst %,%.7.pdf,$(TXT7)) - -HTML := $(patsubst %,%.1.html,$(TXT1)) -HTML += $(patsubst %,%.2.html,$(TXT2)) -HTML += $(patsubst %,%.3.html,$(TXT3)) -HTML += $(patsubst %,%.4.html,$(TXT4)) -HTML += $(patsubst %,%.5.html,$(TXT5)) -HTML += $(patsubst %,%.6.html,$(TXT6)) -HTML += $(patsubst %,%.7.html,$(TXT7)) - -vpath %.txt . - -.PHONY: all - -all: $(MAN) $(PDF) $(HTML) - -ASCIIDOC := asciidoc -A2X := a2x -ASCIIFLAGS := --doctype manpage --format manpage - -DBLATEX := dblatex -DBLATEXFLAGS := --style simple - -$(HTML): %.html: %.txt - $(ASCIIDOC) $(ASCIIDOCFLAGS) --backend html $< - -$(PDF): %.pdf: %.xml - $(DBLATEX) $(DBLATEXFLAGS) $< - -%.xml: %.txt - $(ASCIIDOC) $(ASCIIDOCFLAGS) --backend docbook $< - -$(MAN1): man1/%.1: %.1.txt - $(A2X) $(ASCIIFLAGS) -D man1 $< - -$(MAN2): man2/%.2: %.2.txt - $(A2X) $(ASCIIFLAGS) -D man2 $< - -$(MAN3): man3/%.3: %.3.txt - $(A2X) $(ASCIIFLAGS) -D man3 $< - -$(MAN4): man4/%.4: %.4.txt - $(A2X) $(ASCIIFLAGS) -D man4 $< - -$(MAN5): man5/%.5: %.5.txt - $(A2X) $(ASCIIFLAGS) -D man5 $< - -$(MAN6): man6/%.6: %.6.txt - $(A2X) $(ASCIIFLAGS) -D man6 $< - -$(MAN7): man7/%.7: %.7.txt - $(A2X) $(ASCIIFLAGS) -D man7 $< - -.PHONY: clean - -clean: - $(RM) $(MAN1) $(MAN7) diff --git a/qupkake/xtb-641/xtb-6.4.1/man/xcontrol.7.adoc b/qupkake/xtb-641/xtb-6.4.1/man/xcontrol.7.adoc deleted file mode 100644 index 65c1827..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/man/xcontrol.7.adoc +++ /dev/null @@ -1,659 +0,0 @@ -XCONTROL(7) -=========== -:doctype: manpage - -NAME ----- -xcontrol - instruction file for `xtb(1)` version 6.0 and newer - -SYNOPSIS --------- -xtb -I,--input *xcontrol* 'FILE' - -DESCRIPTION ------------ -The `xcontrol(7)` instruction set is the successor of the set-block -present in `xtb(1)` version 5.8 and earlier. The used instruction -set is similar to the data groups in Turbomole or the detailed -input structure of ORCA. Every instruction is started by a flag (`$`) -and terminated by the next flag. A instruction is only valid if -the flag is in the first column, the instruction name is the rest -of the register. A valid instruction opens its blocks with its own -options, every option is a key-value pair. - -There are two kind of instructions, logical and groups. Logical instructions -toggle a specific operation and cannot contain a option block while -group instructions only open the option block without any further actions. - -A special instruction is the end instruction which is optional, as EOF -is a valid alternative in this implementation. - -It should be noted that `xtb(1)` is able to produce `xcontrol(7)` instructions -by itself. You can tell `xtb(1)` by *--copy* to -save you original instructions, note that this implementation will strip all -comments while copying (print what you see, not what you read), to aid debugging. - -$fit -~~~~ -logical instruction to set `xtb(1)` in `mfit(1)` compatibility mode -and prints out further informations. -This is a pure development feature and therefore should -be absent in every productive run. - -$samerand -~~~~~~~~~ -logical instruction to initialize the random number generator -with the same sequence - -$chrg 'int' -~~~~~~~~~~~ -set the charge of the molecule - -$spin 'int' -~~~~~~~~~~~ -set Nalpha-Nbeta of the molecule - -$cma -~~~~ -shifts molecule to center of mass and transforms cartesian coordinates -into the coordinate system of the principle axis (not affected by -`isotopes'-file). - -$constrain -~~~~~~~~~~ -NOTE: This data group refers to constraining the gradient by appling - potentials. Exact fixing is done with the fix data group. - -*force constant*='real':: - force constant for constraining potential -*all bonds*='bool':: - generate potentials to constrain the length of all bonds -*all angles*='bool':: - generate potentials to constrain all bond angles -*all torsions*='bool':: - generate potentials to constrain the angles of all torsions -*elements*: 'symbol'|'number',...:: - constrains all elements of the same type, the atom type is determined - by the ordinal number or the element symbol -*atoms*: 'list',...:: - constrains the atom positions of all atoms in 'list'. Needs at - least two atoms since potential is applied on all atoms in 'list'. -*distance*: 'i','j',auto|'real':: - constrain the distance between atom 'i' and 'j' to the actual - length (auto) or the value 'real', which has to be given in - Ångström. -*angle*: 'i','j','k',auto|'real':: - constrain the angle between atom 'i', 'j' and 'k' to the actual - length (auto) or the value 'real', which has to be given in - degrees. -*dihedral*: 'i','j','k','l',auto|'real':: - constrain the angle between atom 'i', 'j', 'k' and 'l' to the actual - length (auto) or the value 'real', which has to be given in degrees. -*center*: 'real','int':: - implemented and documented as in xtb 5.8, - might use fragment1 information from split instruction. -*cma[ interface]*: auto|'real':: - implemented and documented as in xtb 5.8, - might use fragment1/fragment2 information from split instruction. -*z*: 'real':: - implemented and documented as in xtb 5.8, - might use fragment1 information from split instruction. - -$cube -~~~~~ -*step*='real':: - grid spacing for cube file -*pthr*='real':: - density matrix neglect threshold -*cal*='int':: - =1 switches on cube-file output (=0 means writing molden file - instead, -1=do nothing) - -$embedding -~~~~~~~~~~ - -*at*='int':: - default atom type for point charges - -*es*='bool':: - use isotropic electrostatic with point charges - -/////////////////////////////////////////////////////////////////////////// -*aes*='bool':: - use anisotropic (=multipole) electrostatics with point charges - -*disp*='bool':: - make dispersion dependent on external point charges (only D4) - -*dipm*='bool':: - use external dipole moments (requires aes=true) - -*qp*='bool':: - use external quadrupole moments (requires aes=true) - -*cn*='bool':: - use external coordination numbers for dispersion embedding - -*atm*='bool':: - calculate non-additive dispersion with external polarizibilties -/////////////////////////////////////////////////////////////////////////// - -*input*='file':: - point charges are read from 'file' (default: 'pcharge'), format is: - 'q' 'x' 'y' 'z' ['iat'|'gam'], where 'q' is the partial charges, 'xyz' are - the position of the partial charge in bohr and 'iat' is the ordinal - number of the atom. The corresponding gam-Parameter of the element will - be used in the potential. - Alternatively the 'gam' value can be given directly as fifth argument, - to simulate point charges provide a huge value for 'gam'. - -*gradient*='file:: - gradient of the point charges is written to 'file' (default: 'pcgrad') - -$external -~~~~~~~~~ - -*mopac bin*='STRING':: - path to `mopac(1)` binary, will search `PATH` variable for binary if not set -*mopac input*='STRING':: - input string used for `mopac(1)` calculation, make sure it generates an - aux file for `xtb(1)` to read in. -*mopac file*='STRING':: - name of the `mopac(1)` input file - -*orca bin*='STRING':: - path to `orca(1)` binary, will search `PATH` variable for binary if not set -*orca input line*='STRING':: - input string used for `orca(1)` calculation, will use engrad runtyp - by default -*orca input file*='STRING':: - name of the `orca(1)` input file - -*turbodir*='STRING':: - path to your Turbomole directory (usually found in `TURBODIR` or - `TURBOIMG` variable) - -$fix -~~~~ - -NOTE: the fix group refers to exact fixing. For geometry optimizations - the gradient is set to zero, while for Hessians no displacements - are calculated. - Constraining with external potentials - is done by the constrain data group. - -*elements*: 'symbol'|'number',...:: - fixes all elements of the same type, the atom type is determined - by the ordinal number or the element symbol. - This is automatically deactivated for molecular dynamics since - it leads to instabilities. - -*atoms*: 'list',...:: - fixes all atoms in 'list' by setting the gradient to zero. - This is automatically deactivated for molecular dynamics since - it leads to instabilities. - -*freeze frequency*='real':: - diagonal element used for freezing atoms in numerical Hessian calculation - -*freeze*: 'list',...:: - freezes all atoms in 'list' for hessian calculation - -*shake*: 'i','j',...:: - use SHAKE to constrain the atompair 'ij' in molecular dynamics. - -$gbsa -~~~~~ -*solvent*='string':: - solvent for the generalized born (GB) model with solvent accessable - surface area (SASA), requires `.param_gbsa.solvent` in `XTBPATH`. - Does not activate GBSA (use commandline). - -*ion_st*='real':: - ion strength for salt screening in GBSA - -*ion_rad*='real':: - ion radius for salt screening in GBSA - -*grid*='level':: - changes the grid used for the surface accessable surface area - (normal, tight, vtight, extreme are available). - -$gfn -~~~~ -*method*='int':: - version of the GFN Hamiltonian - -*dispscale*='real':: - Scale dispersion energy of GFN-FF - -$hess -~~~~~ -*sccacc*='real':: - SCC accuracy level in Hessian runs -*step*='real':: - Cartesian displacement increment for numerical Hessian -*scale*='real':: - Scaling factor for the hessian elements (default: 1.0) -*element mass*: 'int','real',...:: - set mass of elements 'int' to 'real' -*isotope*: 'int','real',... (6.1 only):: - set mass of atom number 'int' to 'real' -*modify mass*: 'int','real',... (6.1 only):: - set mass of atom number 'int' to 'real' -*scale mass*: 'int','real',... (6.1 only):: - scale mass of atom number 'int' by 'real' - -$metadyn (6.1 only) -~~~~~~~~~~~~~~~~~~~ -*save*='int':: - maximal number of structures for rmsd criteria -*kpush*='real',...:: - scaling factor for rmsd criteria can be positive and negative -*modify factor*='int','real',...:: - replace the factor 'int' with 'real' -*scale factor*='int','real',...:: - scales the factor 'int' with 'real' -*alp*='real':: - width of the Gaussian potential used in the rmsd criteria -*coord*='file':: - external structures to initialize the rmsd criteria (xmol format required) -*atoms*: 'list',...:: - atoms to include in rmsd calculation, if not present all atoms are - taken into account -*rmsd*: 'real',...:: - target rmsd for biased hessian runs in Ångström -*bias input*='file':: - read static bias from 'file', requires xyz format with factor and width of the - potential in the comment line -*bias atoms*: 'list',...:: - atoms to include in static rmsd calculation, if not present all atoms are - taken into account -*bias elements*: 'id',...:: - elements to include in static rmsd calculation, if not present all atoms are - taken into account. - Elements can be referenced by their element symbol or their atomic number. - -$md -~~~ -*temp*='real':: - MD thermostat/GBSA temperature -*time*='real':: - MD run time in ps -*dump*='real':: - dump structure in every 'dump' fs -*sdump*='real':: - dump structure as scoord. every 'sdump' fs -*velo*='int':: - set to 1 if dumps (trj file) should contain velocities -*nvt*='int':: - use thermostat (=1, =0 for NVE) -*skip*='int':: - skip interval in -mdav, -mdopt -*step*='real':: - MD time step in fs (automatically determined if < 0), - could be 4-5 fs with shake =2, md_hmass=4 -*hmass*='int':: - increase hydrogen mass to this value in amu (at const. tot. mass) - allowing large time steps (=0 off) -*shake*='int':: - shake on (=0: off which is default) for X-H bonds only (=1), -*sccacc*='real':: - SCC accuracy level in MD. Every 10th step the SCC is properly converged - at sccconv=1.0. sccmd should be < 5 in critical cases, effects may show - up as bad thermostating - -$modef -~~~~~~ -*n*='int':: - of points along normal mode path scan -*step*='real':: - step lengths for scan (should be around 1 because its adjusted - internally to mode mass and FC) -*updat*='real':: - update search mode with a fraction of the displacement at every step - (0.0 means no update, 0.1-0.2 is a good choice) -*local*='int':: - use canonical normal modes (=0) or Pipek-Mezey localized ones (=1) -*vthr*='real':: - threshold up to which frequency modes are used for mode based conformer - search (def. is 300) -*prj*='int':: - number of second mode which should be projected out in mode following - (normally = 7 ie the TS mode which is fixed then) -*mode*='int':: - can set by --modef via cmdline - -$opt -~~~~ -*engine*='method':: - method can be 'rf' for ANCopt (default), 'lbfgs' for L-ANCopt or - 'inertial' for FIRE. - -*output*='file':: - redirect output of optimization to 'file' - -*logfile*='file:: - write optimization log to 'file' (default: xtbopt.log) - -*optlevel*='level':: - convergence thresholds for the `ancopt(3)`: - crude = -3, sloppy = -2, loose = -1, normal = 0, - tight = 1, verytight = 2, extreme = 3 - -*microcycle*='int':: - number of optimization cycles before new ANC are made (default=25) - -*maxcycle*='int':: - total number of opt. cycles, 0 means automatically determined - -*hlow*='real':: - lowest force constant in ANC generation (should be > 0.005) - -*maxdispl*='real':: - maximum coordinate displacement in `ancopt(3)` - -*average conv*='bool':: - average the energy and gradient before checking for convergence to accelerate - numerically noisy potential energy surfaces (default: false). - -*s6*='real':: - dispersion scaling in ANC generation - -*hessian*=lindh-d2|lindh|swart:: - model hessian for generation of ANC used in optimization - -*kstretch*='real':: - stretch force constant in model hessian -*kbend*='real':: - bend force constant in model hessian -*ktorsion*='real':: - torsion force constant in model hessian -*koutofp*='real':: - out-of-plain force constant to model hessian -*kvdw*='real':: - additional vdW-contribution (lindh|swart only) -*kes*='real':: - electrostatic contribution to model hessian by EEQ model -*rcut*='real':: - distance cutoff for bonds in model hessian - -$path (6.1 only) -~~~~~~~~~~~~~~~~ -*nrun*='int':: - number of runs for pathfinder -*nopt*='int':: - number of points on the path to optimize -*anopt*='int':: - number of steps to optimize the points on the path -*kpush*='real':: - factor for RMSD criterium pushing away from the reactant structure -*kpull*='real':: - factor for RMSD criterium pulling towards the product structure -*alp*='real':: - width of the RMSD criterium -*product*='file':: - file name of the product structure - -$scan -~~~~~ -*mode*=sequential|concerted:: - scans all constraints at once (concerted) or after each other (sequential). - in sequential mode the final value of the scanned constraint is kept in - place. in concerted mode all steps for the scans have to be the same. -*int*: 'start','end','steps':: - where 'start' and 'end' are 'real' values and 'steps' is an integer value. - Defines a scan along constraint *int* - (which has to be defined before, of course), - from 'start' to 'end' in a certain number of 'steps'. There is no limitation - in the number of 'steps' as in 5.8. -*name*: 'values'; 'start','end','steps':: - defines the constrain *name* on which the scan is performed. See above and the - the constrain group for more information, since *name* (e.g. *distance*) and - 'values' (e.g. 'i','j','value') are handed internally to the constrain parser. - -NOTE: the scan parser will always terminate in error if the instruction could - not be parsed correctly, while the constrain parser is able to skip - instructions with wrong input by raising a warning. - -$scc -~~~~ -*temp*='real':: - electronic temperature for the Fermi smearing - -*broydamp*='real':: - damping for the Broyden convergence accelerator - -*guess*=gasteiger|goedecker|sad:: - different possible guess charges for GFN2-xTB SCC calculation - -*maxiteration*='int':: - adjusts the number of SCC iterations in the first/last SCC calculation - -$split -~~~~~~ -*fragment1*: 'list',... :: - defines atoms belonging to fragment 1 - -*fragment2*: 'list',... :: - defines atoms belonging to fragment 2 - -*fragment*: 'i','list',... :: - defines atoms belonging to fragment 'i' - -$stm (6.1 only) -~~~~~~~~~~~~~~~ -activate by $write/stm=true - -*broadening*='real' :: - width of tip DOS energy broadening (eV) - -*current*='real' :: - constant current value (arb.u.) - -*grid*='real' :: - grid width (Bohr), half that value along Z - -*thr*='real' :: - integral and density matrix neglect threshold - -*potential*='real' :: - potential of tip vs. molecule, negative values let e flow from mol to tip - i.e. occ space of mol is probed - -$symmetry -~~~~~~~~~ -*desy*='real':: - point group symmetrization threshold - -*maxat*='int':: - point group determination skipped if # atoms > this value - (i.e. desymaxat 0 switches it off) - -$thermo -~~~~~~~ -*temp*='real':: - temperature for thermostatistical calculation (default: 298.15 K) - -*imagthr*='real':: - threshold for inverting imaginary frequencies for thermo in cm-1 (default: -20.0) - -*scale*='real':: - scaling factor for frequencies in vibrational partition function (default: 1.0) - -*sthr*='real':: - rotor cut-off (cm-1) in thermo (default: 50.0) - -$wall -~~~~~ -*potential*=logfermi|polynomial:: - sets kind of wall potential used (default: polynomial) - -*alpha*='int':: - exponent of polynomial wall potential (default: 30) - -*beta*='real':: - exponent of logfermi bias potential (default: 6.0) - -*autoscale*='real':: - scales axis of automatic determined wall potentials by 'real' - -*axisshift*='real':: - constant offset used in automatic dermined wall potential axis - (default: 3.5) - -*temp*='real':: - temperature of the logfermi wall (default: 300.0 K), - wall energy of logfermi is multiplied with kT. - -*sphere*: auto|'real',all|'list',...:: - set up a spherical wall potential for all or the atoms in 'list' - with the radius 'real' or an automatical determined sphere radius - -*ellipsoid*: auto|'real',auto|'real',auto|'real',all|'list',...:: - set up a ellipsoid wall potential for all or the atoms in 'list' - with the radii 'real' or an automatical determined sphere radius - - -$write -~~~~~~ -*esp*='bool':: - calculate and print electrostatic potential, this will create - a data file and a cosmo file -*gridfile*='file':: - read gridpoints for ESP calculation from 'file'. -*mos*='bool':: - print molden file -*lmo*='bool':: - localize orbitals and print out LMO centers -*density*='bool':: - calculate density on a cube grid -*spin population*='bool':: - spin population analysis -*spin density*='bool':: - calculate spin density on a cube grid -*fod*='bool':: - calculate FOD on a cube grid (set electronic temperature to at least 12500 K) -*wiberg*='bool':: - calculate and print Wiberg bond order -*dipole*='bool':: - calculate and print dipole moment -*charges*='bool':: - print charges file -*mulliken*='bool':: - print mulliken population analysis -*orbital energies*='bool':: - print orbital energies and occupation numbers -*stm*='bool':: - creates an STM image of the molecule, see stm group (6.1 only) -*geosum*='bool':: - old style geometry summary -*inertia*='bool':: - geometry summary on moments on inertia and rotational constants - (available with `--define`) -*distances*='bool':: - geometry summary on distances and bonds - (available with `--define`) -*angles*='bool':: - geometry summary on angles - (available with `--define`) -*torsions*='bool':: - geometry summary on dihedral angles and torsions - (available with `--define`) -*vib_normal_modes*='bool':: - write normal modes as Turbomole vibrational modes data group -*hessian.out*='bool':: - write DFTB+ style hessian.out file containing the unprojected hessian - -LEGACY -~~~~~~ -To ensure compatibility with older versions of the `xtb(1)` prior to version 6.0 -a group instruction set is allowed which accepts the same syntax as the -original set-block. Here we provide a list of set-block commands and their -corresponding instructions in `xcontrol(7)`. - -NOTE: `xtb(1)` can read a set-block by itself and will print out a - equivalent instruction set. This feature will be deprecated - in future versions since the set-block is less flexible than - `xcontrol(7)` and might be deactived without prior announcement! - -*broydamp*:: use *broydamp* in *scc* group instead -*chrg, charge*:: use *chrg* logical instead -*constrainallbo, constralltbo*:: - currently not supported -*constrainalltors, constralltors*:: - currently not supported -*constrain*:: use *constrain* group instead -*constrainel*:: currently not supported -*constrfc*:: use *force constant* in *constrain* group instead -*constrxyz*:: use *atoms* in *fix* group instead -*cube_cal*:: use *cal* in *cube* group instead -*cube_pthr*:: use *pthr* in *cube* group instead -*cube_step*:: use *step* in *cube* group instead -*desymaxat*:: use *maxat* in *symmetry* group instead -*desy*:: use *desy* in *symmetry* group instead -*ellips*:: use *ellipsoid* in *wall* group instead -*etemp*:: use *temp* in *scc* group instead -*ex_open_HS*:: currently not supported -*ex_open_LS*:: currently not supported -*fit*:: use *fit* logical instead -*fix*:: use *atoms* in *fix*/*constrain* group instead -*fixfc*:: use *force constant* in *constrain* group instead -*fragment1*:: use *fragment1* in *split* group instead -*fragment2*:: use *fragment1* in *split* group instead -*gbsa*:: use *solvent* in *gbsa* group instead -*gfnver*:: use *version* in *gfn* group instead -*hessa*:: currently not supported -*hessf*:: use *freeze* in *fix* group instead -*hlowopt*:: use *hlow* in *opt* group instead -*ion_rad*:: use *ion_rad* in *gbas* group instead -*ion_st*:: use *ion_st* in *gbsa* group instead -*maxdispl*:: use *maxdipl* in *opt* group instead -*maxopt*:: use *maxcycle* in *opt* group instead -*mddumpxyz*:: use *dump* in *md* group instead -*md_hmass*:: use *hmass* in *md* group instead -*mdskip*:: use *skip* in *md* group instead -*mdstep*:: use *step* in *md* group instead -*mdtemp*:: use *temp* in *md* group instead -*mdtime*:: use *time* in *md* group instead -*microopt*:: use *mircocycle* in *opt* group instead -*mode_local*:: use *local* in *modef* group instead -*mode_n*:: use *n* in *modef* group instead -*mode_prj*:: use *prj* in *modef group instead -*mode_step*:: use *step* in *modef* group instead -*mode_updat*:: use *updat* in *modef* group instead -*mode_vthr*:: use *vthr* in *modef* group instead -*nvt*:: use *nvt* in *md* group instead -*optlev*:: use *optlevel* in *opt* group intead -*orca_exe*:: currently not supported -*orca_line*:: currently not supported -*orca_mpi*:: currently not supported -*restartmd, mdrestart*:: - use *restart* in *md* group -*runtyp*:: please use the commandline instead, might still work -*s6opt*:: use *s6* in *opt* group instead -*samerand*:: use *samerand* logical instead -*scan*:: use *scan* group instead -*scchess*:: use *sccacc* in *hess* group instead -*sccmd*:: use *sccacc* in *md* group instead -*shake*:: use *shake* in *md* group instead -*sphere*:: use *sphere* in *sphere* group instead -*springexp*:: use *springexp* in *fix* group instead -*stephess*:: use *step* in *hess group instead -*thermo_sthr*:: use *sthr* in *thermo* group instead -*thermo*:: use *temp* in *thermo* group instead -*uhf*:: use *uhf* logical instead -*velodump*:: use *velo* in *md* group instead - -BUGS ----- -Please report all bugs with an example input, `--copy` dump of internal settings -and the used geometry, as well as the `--verbose` output to xtb@thch.uni-bonn.de - -RESOURCES ---------- -Main web site: http://grimme.uni-bonn.de/software/xtb - -COPYING -------- -Copyright \(C) 2015-2020 S. Grimme. This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International (CC BY-SA 4.0). diff --git a/qupkake/xtb-641/xtb-6.4.1/man/xtb.1.adoc b/qupkake/xtb-641/xtb-6.4.1/man/xtb.1.adoc deleted file mode 100644 index 45683a0..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/man/xtb.1.adoc +++ /dev/null @@ -1,453 +0,0 @@ -XTB(1) -====== -:doctype: manpage - -NAME ----- -xtb - performs semiempirical quantummechanical calculations, - for version 6.0 and newer - -SYNOPSIS --------- -*xtb* ['OPTIONS'] 'FILE' ['OPTIONS'] - -DESCRIPTION ------------ -The `xtb(1)` program performs semiempirical quantummechanical calculations. -The underlying effective Hamiltonian is derived from density functional -tight binding (DFTB). This implementation of the xTB Hamiltonian is currently -compatible with the zeroth (6.1 only), first and second level parametrisation for -geometries, frequencies and non-covalent interactions (GFN) -as well as with the ionisation potential and -electron affinity (IPEA) parametrisation of the GFN1 Hamiltonian. -The generalized born (GB) model with solvent accessable surface area (SASA) -is also available available in this version. -Ground state calculations for the simplified Tamm-Danceoff approximation (sTDA) -with the vTB model are currently not implemented. - -GEOMETRY INPUT -~~~~~~~~~~~~~~ -The input coordinates can be presented in XMOL format and -in Turbomole format. For most calculations no specific changes -to these formats have to be made. -The file type is determined automatically and the file extension -can be freely chosen. XMOL coordinates must be given in Ångström, -while in Turbomole format they can be given in Ångström as well -as in Bohr (default). The corresponding keyword is given in the -first line as `ang` or `bohr` instead of the `$coord` keyword. - -NOTE: This implementation of `xtb(1)` can only identify and read coordinate - files in Turbomole, if the `$coord` is in the first line of the - file, valid Turbomole coordinate files with the `$coord` datagroup - elsewhere will not be read in correctly and lead to abnormal termination - of the program. - -`xtb(1)` reads additionally `.CHRG` and `.UHF` files if present. - -INPUT SOURCES -------------- -`xtb(1)` gets its information from different sources. The one with highest -priority is the commandline with all allowed flags and arguments described below. -The secondary source is the `xcontrol(7)` system, which can in principle -use as many input files as wished. The `xcontrol(7)` system is the successor -of the set-block as present in version 5.8.2 and earlier. This implementation -of `xtb(1)` reads the `xcontrol(7)` from two of three possible sources, -the local xcontrol file or the 'FILE' used to specify the geometry -and the global configuration file found in the `XTBPATH`. - -OPTIONS -------- -*-c, --chrg* 'INT':: - specify molecular charge as 'INT', overrides `.CHRG` file and `xcontrol` option - -*-u, --uhf* 'INT':: - specify Nalpha-Nbeta as 'INT', overrides `.UHF` file and `xcontrol` option - -*--gfn* 'INT':: - specify parametrisation of GFN-xTB (default = 2) - -*--gfnff, --gff* :: - specify parametrisation of GFN-FF - -*--etemp* 'REAL':: - electronic temperature (default = 300K) - -*--esp* :: - calculate electrostatic potential on VdW-grid - -*--stm* :: - calculate STM image - -*-a, --acc* 'REAL':: - accuracy for SCC calculation, lower is better (default = 1.0) - -*--vparam* 'FILE':: - Parameter file for vTB calculation - -*--xparam* 'FILE':: - Parameter file for xTB calculation (not used) - -*--alpb* 'SOLVENT' ['STATE']:: - analytical linearized Poisson-Boltzmann (ALPB) model, - available solvents are 'acetone', 'acetonitrile', 'aniline', 'benzaldehyde', - 'benzene', 'ch2cl2', 'chcl3', 'cs2', 'dioxane', 'dmf', 'dmso', 'ether', - 'ethylacetate', 'furane', 'hexandecane', 'hexane', 'methanol', 'nitromethane', - 'octanol', 'woctanol', 'phenol', 'toluene', 'thf', 'water'. - The solvent input is not case-sensitive. - The Gsolv reference state can be chosen as 'reference' or 'bar1M' (default). - -*-g, --gbsa* 'SOLVENT' ['STATE']:: - generalized born (GB) model with solvent accessable surface (SASA) model, - available solvents are 'acetone', 'acetonitrile', 'benzene' (only GFN1-xTB), - 'CH2Cl2', 'CHCl3', 'CS2', 'DMF' (only GFN2-xTB), 'DMSO', 'ether', 'H2O', - 'methanol', 'n-hexane' (only GFN2-xTB), 'THF' and 'toluene'. - The solvent input is not case-sensitive. - The Gsolv reference state can be chosen as 'reference' or 'bar1M' (default). - -*--cma* :: - shifts molecule to center of mass and transforms cartesian coordinates - into the coordinate system of the principle axis (not affected by - `isotopes'-file). - -*--pop*:: - requests printout of Mulliken population analysis - -*--molden*:: - requests printout of molden file - -*--dipole*:: - requests dipole printout - -*--wbo*:: - requests Wiberg bond order printout - -*--lmo*:: - requests localization of orbitals - -*--fod*:: - requests FOD calculation - -RUNTYPS -~~~~~~~ -NOTE: You can only select *one* runtyp, only the first runtyp will be used - from the program, use implemented composite runtyps to perform several - operations at once. - -*--scc, --sp*:: - performs a single point calculation - -*--vip*:: - performs calculation of ionisation potential. - This needs the .param_ipea.xtb parameters - and a GFN1 Hamiltonian. - -*--vea*:: - performs calculation of electron affinity. - This needs the .param_ipea.xtb parameters - and a GFN1 Hamiltonian. - -*--vipea*:: - performs calculation of electron affinity and ionisation potential. - This needs the .param_ipea.xtb parameters - and a GFN1 Hamiltonian. - -*--vfukui*:: - performs calculation of Fukui indices. - -*--vomega*:: - performs calculation of electrophilicity index. - This needs the .param_ipea.xtb parameters - and a GFN1 Hamiltonian. - -*--grad*:: - performs a gradient calculation - -*-o, --opt* ['LEVEL']:: - call `ancopt(3)` to perform a geometry optimization, - levels from crude, sloppy, loose, normal (default), tight, verytight - to extreme can be chosen - -*--hess*:: - perform a numerical hessian calculation on input geometry - -*--ohess* ['LEVEL']:: - perform a numerical hessian calculation on an `ancopt(3)` optimized - geometry - -*--bhess* ['LEVEL']:: - perform a biased numerical hessian calculation on an `ancopt(3)` optimized - geometry - -*--md*:: - molecular dynamics simulation on start geometry - -*--metadyn* ['int']:: - meta dynamics simulation on start geometry, saving 'int' snapshots - of the trajectory to bias the simulation (6.1 only) - -*--omd*:: - molecular dynamics simulation on `ancopt(3)` optimized geometry, - a loose optimization level will be chosen - -*--metaopt* ['LEVEL']:: - call `ancopt(3)` to perform a geometry optimization, - then try to find other minimas by meta dynamics (6.1 only) - -*--path* ['FILE']:: - use meta dynamics to calculate a path from the input geometry - to the given product structure (6.1 only) - -*--reactor*:: - experimental (6.1 only) - -*--modef* 'INT':: - modefollowing algorithm. 'INT' specifies the mode that should be - used for the modefollowing. - - -GENERAL -~~~~~~~ -*-I, --input* 'FILE':: - use 'FILE' as input source for `xcontrol(7)` instructions - -*--namespace* 'STRING':: - give this `xtb(1)` run a namespace. All files, even temporary - ones, will be named according to 'STRING' (might not work everywhere). - -*--[no]copy*:: - copies the `xcontrol` file at startup (default = true) - -*--[no]restart*:: - restarts calculation from `xtbrestart` (default = true) - -*-P, --parallel* 'INT':: - number of parallel processes - -*--define*:: - performs automatic check of input and terminate - -*--json*:: - write xtbout.json file - -*--citation*:: - print citation and terminate - -*--license*:: - print license and terminate - -*-v, --verbose*:: - be more verbose (not supported in every unit) - -*-s, --silent*:: - clutter the screen less (not supported in every unit) - -*--ceasefiles*:: - reduce the amount of output and files written - -*--strict*:: - turns all warnings into hard errors - -*-h, --help*:: - show help page - -ENVIRONMENT VARIABLES ---------------------- -`xtb(1)` accesses a path-like variable to determine the location of its -parameter files, you have to provide the `XTBPATH` variable in the same -syntax as the system `PATH` variable. If this variable is not set, `xtb(1)` -will try to generate the `XTBPATH` from the deprecated `XTBHOME` variable. -In case the `XTBHOME` variable is not set it will be generated from the -`HOME` variable. So in principle storing the parameter files in the users -home directory is suffient but might lead to come cluttering. - -Since the `XTBHOME` variable is deprecated with version 6.0 and newer -`xtb(1)` will issue a warning if `XTBHOME` is not part of the `XTBPATH` -since the `XTBHOME` variable is not used in production runs. - -LOCAL FILES ------------ - -`xtb(1)` accesses a number of local files in the current working directory -and also writes some output in specific files. Note that not all input -and output files allow the *--namespace* option. - -INPUT -~~~~~ - -*.CHRG*:: - molecular charge as 'int' - -*.UHF*:: - Nalpha-Nbeta as 'int' - -*mdrestart*:: - contains restart information for MD, *--namespace* compatible. - -*pcharge*:: - point charge input, format is 'real' 'real' 'real' 'real' ['int']. - The first real is used as partial charge, the next three entries - are the cartesian coordinates and the last is an optional atom type. - Note that the point charge input is not affected by a CMA transformation. - Also parallel Hessian calculations will fail due to I/O errors when using - point charge embedding. - -*solvent*:: - `qmdff(1)` input file - -*xcontrol*:: - default input file in *--copy* mode, see `xcontrol(7)` for details, - set by *--input*. - -*xtbrestart*:: - contains restart information for SCC, *--namespace* compatible. - -OUTPUT -~~~~~~ - -*charges*:: - contains Mulliken partial charges calculated in SCC - -*wbo*:: - contains Wiberg bond order calculated in SCC, *--namespace* compatible. - -*energy*:: - total energy in Turbomole format - -*gradient*:: - geometry, energy and gradient in Turbomole format - -*hessian*:: - contains the (not mass weighted) cartesian Hessian, *--namespace* compatible. - -*xtbopt.xyz*, *xtbopt.coord*:: - optimized geometry in the same format as the input geometry. - -*xtbhess.coord*:: - distorted geometry if imaginary frequency was found - -*xtbopt.log*:: - contains all structures obtained in the geometry optimization - with the respective energy in the comment line in a XMOL formatted - trajectory - -*xtbsiman.log*,*xtb.trj.'int'*:: - trajectories from MD - -*scoord.'int'*:: - coordinate dump of MD - -*fod.cub*:: - FOD on a cube-type grid - -*spindensity.cub*:: - spindensity on a cube-type grid - -*density.cub*:: - density on a cube-type grid - -*molden.input*:: - MOs and occupation for visualisation and sTDA-xTB calculations - -*pcgrad*:: - gradient of the point charges - -*xtb_esp.cosmo*:: - ESP fake cosmo output - -*xtb_esp_profile.dat*:: - ESP histogramm data - -*vibspectrum*:: - Turbomole style vibrational spectrum data group - -*g98.out*, *g98l.out*, *g98_canmode.out*, *g98_locmode.out*:: - g98 fake output with normal or local modes - -*.tmpxtbmodef*:: - input for mode following - -*coordprot.0*:: - protonated species - -*xtblmoinfo*:: - centers of the localized molecular orbitals - -*lmocent.coord*:: - centers of the localized molecular orbitals - -*tmpxx*:: - number of recommended modes for mode following - -*xtb_normalmodes*, *xtb_localmodes*:: - binary dump for mode following - -TOUCH -~~~~~ - -*xtbmdok*:: - generated by successful MD - -*.xtbok*:: - generated after each successful `xtb(1)` run - -*.sccnotconverged*:: - generated after failed SCC with printlevel=2 - -////////////////// -NAMING CONVENTIONS ------------------- -////////////////// - -WARNINGS --------- -`xtb(1)` can generate the two types of warnings, the first warning section -is printed immediately after the normal banner at startup, summing up the -evaluation of all input sources (commandline, xcontrol, xtbrc). To check -this warnings exclusively before running an expensive calculation a -input check is implemented via the *--define* flag. Please, study this -warnings carefully! - -After `xtb(1)` has evaluated the all input sources it immediately enters -the production mode. Severe errors will lead to an abnormal termination -which is signalled by the printout to STDERR and a non-zero return value -(usually 128). All non-fatal errors are summerized in the end of the calculation -in one block, right bevor the timing analysis. - -To aid the user to fix the problems generating these warnings a brief -summary of each warning with its respective string representation in the -output will be shown here: - -*ANCopt failed to converge the optimization*:: - geometry optimization has failed to converge in the given number - optimization cycles. This is not neccessary a problem if only a - small number of cycles was given for the optimization on purpose. - All further calculations are done on the last geometry of the - optimization. - -*Hessian on incompletely optimized geometry!*:: - This warning will be issued twice, once before the Hessian, - calculations starts (it would otherwise take some time before - this this warning could be detected) and in the warning block - in the end. The warning will be generated if the gradient norm - on the given geometry is higher than a certain threshold. - -EXIT STATUS ------------ -*0*:: - normal termination of `xtb(1)` - -*128*:: - Failure (termination via error stop generates 128 as return value) - -BUGS ----- -please report all bugs with an example input, `--copy` dump of internal settings -and the used geometry, as well as the `--verbose` output to xtb@thch.uni-bonn.de - -RESOURCES ---------- -Main web site: http://grimme.uni-bonn.de/software/xtb - -COPYING -------- -Copyright \(C) 2015-2018 S. Grimme. For non-commerical, academia use only. diff --git a/qupkake/xtb-641/xtb-6.4.1/meson.build b/qupkake/xtb-641/xtb-6.4.1/meson.build deleted file mode 100644 index 9a40f3e..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/meson.build +++ /dev/null @@ -1,209 +0,0 @@ -# This file is part of xtb. -# -# Copyright (C) 2019-2020 Sebastian Ehlert -# -# xtb is free software: you can redistribute it and/or modify it under -# the terms of the GNU Lesser General Public License as published by -# the Free Software Foundation, either version 3 of the License, or -# (at your option) any later version. -# -# xtb is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU Lesser General Public License for more details. -# -# You should have received a copy of the GNU Lesser General Public License -# along with xtb. If not, see . - -# extended tight binding program package -project( - 'xtb', - 'fortran', 'c', - version: '6.4.1', - license: 'LGPL3', - meson_version: '>=0.51', - default_options: [ - 'includedir=include/xtb', - 'buildtype=debugoptimized', - 'default_library=both', - 'optimization=2', - ], -) - -install = not meson.is_subproject() -install_modules = install and get_option('install_modules') - -commit = get_option('build_name') -git = find_program('git', required: false) -if git.found() - git_commit = run_command(git, 'show', '-s', '--format=%h') - if git_commit.returncode() == 0 - commit = git_commit.stdout().strip() - endif -endif - -# build a configuration data containing all the important data to propagate -# it to the automatically generated files -config = configuration_data({ - 'name': meson.project_name(), - 'description': 'Semiempirical Extended Tight-Binding Program Package', - 'version': meson.project_version(), - 'commit': commit, - 'date': run_command(find_program('date'),'-I').stdout().strip(), - 'author': run_command(find_program('whoami')).stdout().strip(), - 'origin': run_command(find_program('hostname')).stdout().strip(), - 'prefix': get_option('prefix'), - 'mandir': get_option('mandir'), - 'bindir': get_option('bindir'), - 'libdir': get_option('libdir'), - 'includedir': get_option('includedir'), - 'datadir': get_option('datadir')/meson.project_name(), -}) - -configure_file( - input: files('assets/templates/version.f90'), - output: 'xtb_version.fh', - configuration : config, -) - -## ========================================== ## -## Configuration and dependencies -## ========================================== ## -exe_deps = [] -lib_deps = [] - -subdir('meson') - -## ========================================== ## -## Sources -## ========================================== ## -srcs = [] -prog = [] -main = [] - -subdir('src') - -srcs += 'symmetry/symmetry.f90' -srcs += 'symmetry/symmetry_i.c' - -if get_option('nvtx') - srcs += 'src/nvtx.f90' -endif - -xtb_inc = meson.current_source_dir() / 'include' -incdir = include_directories('include') - -# Build target - -# create a static library from all sources, -# this is the common base of all targets created for xtb -xtb_common = static_library( - '_@0@'.format(meson.project_name()), - sources: srcs, - include_directories: incdir, - dependencies: exe_deps, - install: false, - pic: true, -) - -xtb_dep_static = declare_dependency( - link_with: xtb_common, - include_directories: [incdir, xtb_common.private_dir_include()], - dependencies: exe_deps, - version: meson.project_version(), -) - -if fc.get_id() == 'pgi' or fc.get_id() == 'nvidia_hpc' - warning('Shared library extension cannot be compiled with PGI') -else - xtb_lib = library( - meson.project_name(), - version: meson.project_version(), - dependencies: lib_deps, - include_directories: incdir, - link_whole: xtb_common, - install: install, - ) - - xtb_dep = declare_dependency( - link_with: xtb_lib, - include_directories: incdir, - dependencies: lib_deps, - version: meson.project_version(), - ) -endif - -xtb_exe = executable( - meson.project_name(), - sources: prog, - dependencies: xtb_dep_static, - link_language: 'fortran', - install: install, -) - -xtb_header = files('include/xtb.h') - -## ========================================== ## -## INSTALL -## ========================================== ## -if install - install_headers(xtb_header) -endif - -asciidoc = find_program('asciidoctor', required: false) -if asciidoc.found() - xtb_man = [] - xtb_man += configure_file( - command: [asciidoc, '-b', 'manpage', '@INPUT@', '-o', '@OUTPUT@'], - input: files('man/xtb.1.adoc'), - output: '@BASENAME@', - ) - xtb_man += configure_file( - command: [asciidoc, '-b', 'manpage', '@INPUT@', '-o', '@OUTPUT@'], - input: files('man/xcontrol.7.adoc'), - output: '@BASENAME@', - ) - if install - install_man(xtb_man) - endif -endif - -xtb_parameter_files = [ - 'param_gfn0-xtb.txt', - 'param_gfn2-xtb.txt', - 'param_gfn1-xtb.txt', - 'param_ipea-xtb.txt', - '.param_gfnff.xtb', -] - -if install - install_data(xtb_parameter_files) -endif - -if install_modules - xtb_objs = [] - foreach file: srcs - xtb_objs += '@0@.o'.format('_'.join(file.split('/'))) - endforeach - install_subdir(meson.current_build_dir()/'@0@@sta'.format(meson.project_name()), - install_dir: 'include', - strip_directory: true, - exclude_files: xtb_objs) -endif - -# additional misc. files -if install - subdir('assets') -endif - -## ========================================== ## -## TESTSUITE -## ========================================== ## -# make sure the correct library is loaded -xtbenv = environment() -xtbenv.prepend('LD_LIBRARY_PATH', meson.current_build_dir()) -xtbenv.prepend('PYTHONPATH', meson.current_source_dir() / 'python') -xtbenv.set('XTBPATH', meson.current_source_dir()) - -# all tests are defined in a separate meson.build -subdir('TESTSUITE') diff --git a/qupkake/xtb-641/xtb-6.4.1/meson/README.adoc b/qupkake/xtb-641/xtb-6.4.1/meson/README.adoc deleted file mode 100644 index bf7f8ea..0000000 --- a/qupkake/xtb-641/xtb-6.4.1/meson/README.adoc +++ /dev/null @@ -1,208 +0,0 @@ -= Building xtb with meson - -To build `xtb` from the source in this repository the https://mesonbuild.com[meson build system] can be used. -For a decent Fortran support verson 0.51 of meson or newer is required to build `xtb`, -additionally the default backend https://ninja-build.org/[ninja] is required with version 1.7 or newer. - -== Getting meson - -To install the meson build system first check your package manager for an up-to-date meson version, -usually this will also install ninja as dependency. -Alternatively you can install the latest version of meson and ninja with `pip` (or `pip3` depending on your system): - -[source,bash] ----- -pip install meson ninja [--user] ----- - -If you prefer `conda` as a package manage you can install meson and ninja from the conda-forge channel. -Make sure to select the conda-forge channel for searching packages. - -[source,bash] ----- -conda config --add channels conda-forge -conda install meson ninja ----- - -== Configure Intel Fortran build with MKL - -The recommended build for `xtb` is with Intel Parallel Studio using the Intel Fortran compiler and the Math Kernel Library as default backend. -Precompiled, statically linked `xtb` binaries for Linux are provided at https://github.com/grimme-lab/xtb/releases/latest[release page]. -The setup for the linear algebra backend defaults to MKL, therefore, only the compilers have to exported before configuring the build: - -[source,bash] ----- -export FC=ifort CC=icc -meson setup build --buildtype release --optimization 2 ----- - -After the configuration step the build can be performed with ninja: - -[source,bash] ----- -ninja -C build ----- - -Note, ninja will by default use all the threads available on your system. -If you share the build machine with others it might be helpful to reduce the number of concurrent jobs using the `-j` flag. - -== Configure GCC build with OpenBLAS - -`xtb` can also be compiled with GCC version 8 or later. -For this example we additonally choose to change the linear algebra backend to OpenBLAS, if you have Intel Parallel Studio installed, you can leave out the last argument to get the MKL backend. - -[source,bash] ----- -export FC=gfortran CC=gcc -meson setup build --buildtype release --optimization 2 -Dla_backend=openblas ----- - -To compile and run `xtb` with GCC 7 (especially 7.3.0) the source code has to be patched at several placed, for appropriate patches visit the https://github.com/grimme-lab/xtb-feedstock[conda-forge feedstock repository]. -The build system will check if the OpenBLAS library provides LAPACK features as well, if this is not the case it will additionally search for LAPACK. -If you are compiling `xtb` on Darwin platforms, ensure that GCC is the actual GCC and not clang. -The build can be performed just like before: - -[source,bash] ----- -ninja -C build ----- - -== Testing the build with meson - -After successfully building the `xtb` program ensure that it is working as expected. -Run the testsuite with - -[source,bash] ----- -ninja -C build test ----- - -All tests should pass, otherwise https://github.com/grimme-lab/xtb/issues/new/choose[open an issue]. - - -== Installing `xtb` with meson - -To use `xtb` in production or to pack a release with precompiled binaries the project should be installed with ninja. -The installation prefix defaults to `/usr/local` on Linux systems, you might want to adjust this first by configuring your build with - -[source,bash] ----- -meson configure build --prefix $HOME/.local ----- - -To perform the actual installation run - -[source,bash] ----- -ninja -C build install ----- - -Depending on the installation prefix and your user rights ninja might ask for the `root` access to perform the installation. - - -=== Advanced configuration of install destinations - -The installation uses the default install directories of the https://mesonbuild.com/Builtin-options.html[meson build system] -To modify the behaviour configure meson with - -[source,bash] ----- -meson build \ - --prefix=/usr \ - --bindir=bin \ - --libdir=lib \ - --includedir=include \ - --datadir=share \ - --mandir=man ----- - -This will result in a directory structure like - -[source] ----- -usr -├── bin -│   └── xtb -├── include -│  └── xtb.h -├── lib -│   ├── libxtb.a -│   ├── libxtb.so -> libxtb.so.6 -│   ├── libxtb.so.6 -> libxtb.so.6.3.2 -│   ├── libxtb.so.6.3.2 -│   └── pkgconfig -│   └── xtb.pc -└── share - ├── man - │   ├── man1 - │   │   └── xtb.1 - │   └── man7 - │   └── xcontrol.7 - ├── modules - │   └── modulefiles - │   └── xtb - │   └── 6.3.2 - └── xtb - ├── param_gfn0-xtb.txt - ├── param_gfn1-xtb.txt - ├── param_gfn2-xtb.txt - └── param_ipea-xtb.txt ----- - - -== Optimization Level - -By default the compiler optimization should only use `-O2`, although the program can be safely compiled with `-O3` when using Intel compilers. -It is known that binaries build with GCC on `-O3` will produce wrong results for certain systems. -To adjust the optimization level to `-O3` use - -[source,bash] ----- -meson configure build --optimization=3 ----- - - -== Linear Algebra Backend - -When configuring the build the wanted linear algebra backend can be specified with - -[source,bash] ----- -meson setup build -Dla_backend=