grimme-lab · MtoLStoN · Jul 31, 2023 · Jan 18, 2023 · Jan 23, 2023 · Jan 23, 2023
diff --git a/.github/workflows/fortran_build.yml b/.github/workflows/fortran_build.yml
@@ -0,0 +1,121 @@
+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-11]
+        cc: [gcc-11]
+        include:
+          - os: ubuntu-latest
+            fc: gfortran-9
+            cc: gcc-9
+          - os: ubuntu-latest
+            fc: gfortran-10
+            cc: gcc-10
+
+    steps:
+    - name: Checkout code
+      uses: actions/checkout@v2
+
+    - name: Setup Python
+      uses: actions/setup-python@v1
+      with:
+        python-version: 3.x
+
+    - name: Install OpenBLAS (OSX)
+      if: ${{ contains(matrix.os, 'macos') }}
+      run: |
+        brew install openblas
+        echo "PKG_CONFIG_PATH=/usr/local/opt/openblas/lib/pkgconfig" >> $GITHUB_ENV
+
+    - name: Install meson
+      run: pip3 install meson==0.62.0 ninja cmake
+
+    - name: Configure build
+      run: >-
+        meson setup ${{ env.BUILD_DIR }}
+        --buildtype=release
+        ${{ env.MESON_ARGS }}
+      env:
+        FC: ${{ matrix.fc }}
+        CC: ${{ matrix.cc }}
+        MESON_ARGS: ${{ contains(matrix.os, 'macos') && '-Dlapack=openblas' || '-Dlapack=netlib' }}
+
+    - 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 -t 120 --suite cpx
+
+  intel-meson-build:
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest]
+        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
+        asciidoctor
+
+    steps:
+    - name: Checkout code
+      uses: actions/checkout@v2
+
+    - name: Setup Python
+      uses: actions/setup-python@v1
+      with:
+        python-version: 3.x
+
+    - run: pip3 install meson ninja --user
+
+    - 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=/ --libdir=lib
+        -Dfortran_link_args="-lifcoremt -static"
+        -Ddefault_library=static
+        -Dlapack=mkl
+
+    - name: Build project
+      run: ninja -C ${{ env.BUILD_DIR }}
+
+    - name: Run unit tests
+      run: >-
+        meson test -C ${{ env.BUILD_DIR }}
+        --print-errorlogs
+        --num-processes 1
+        --no-rebuild
+        --suite cpx
+        -t 12
diff --git a/DB/xtb/2methylpyridine.cosmo b/DB/xtb/2methylpyridine.cosmo
diff --git a/DB/xtb/2methylpyridine.fh b/DB/xtb/2methylpyridine.fh
diff --git a/DB/xtb/4methyl2pentanone.cosmo b/DB/xtb/4methyl2pentanone.cosmo
diff --git a/DB/xtb/4methyl2pentanone.fh b/DB/xtb/4methyl2pentanone.fh
diff --git a/DB/xtb/aceticacid.cosmo b/DB/xtb/aceticacid.cosmo
diff --git a/DB/xtb/aceticacid.fh b/DB/xtb/aceticacid.fh
diff --git a/DB/xtb/acetonitrile.cosmo b/DB/xtb/acetonitrile.cosmo
diff --git a/DB/xtb/acetonitrile.fh b/DB/xtb/acetonitrile.fh
diff --git a/DB/xtb/acetophenone.cosmo b/DB/xtb/acetophenone.cosmo
diff --git a/DB/xtb/acetophenone.fh b/DB/xtb/acetophenone.fh
diff --git a/DB/xtb/aniline.cosmo b/DB/xtb/aniline.cosmo
diff --git a/DB/xtb/aniline.fh b/DB/xtb/aniline.fh
diff --git a/DB/xtb/anisole.cosmo b/DB/xtb/anisole.cosmo
diff --git a/DB/xtb/anisole.fh b/DB/xtb/anisole.fh
diff --git a/DB/xtb/benzene.cosmo b/DB/xtb/benzene.cosmo
diff --git a/DB/xtb/benzene.fh b/DB/xtb/benzene.fh
diff --git a/DB/xtb/benzylalcohol.cosmo b/DB/xtb/benzylalcohol.cosmo
diff --git a/DB/xtb/benzylalcohol.fh b/DB/xtb/benzylalcohol.fh
diff --git a/DB/xtb/bromobenzene.cosmo b/DB/xtb/bromobenzene.cosmo
diff --git a/DB/xtb/bromobenzene.fh b/DB/xtb/bromobenzene.fh
diff --git a/DB/xtb/bromoethane.cosmo b/DB/xtb/bromoethane.cosmo
diff --git a/DB/xtb/bromoethane.fh b/DB/xtb/bromoethane.fh
diff --git a/DB/xtb/bromoform.cosmo b/DB/xtb/bromoform.cosmo
diff --git a/DB/xtb/bromoform.fh b/DB/xtb/bromoform.fh
diff --git a/DB/xtb/bromooctane.cosmo b/DB/xtb/bromooctane.cosmo
diff --git a/DB/xtb/bromooctane.fh b/DB/xtb/bromooctane.fh
diff --git a/DB/xtb/butanol.cosmo b/DB/xtb/butanol.cosmo
diff --git a/DB/xtb/butanol.fh b/DB/xtb/butanol.fh
diff --git a/DB/xtb/butanone.cosmo b/DB/xtb/butanone.cosmo
diff --git a/DB/xtb/butanone.fh b/DB/xtb/butanone.fh
diff --git a/DB/xtb/butylacetate.cosmo b/DB/xtb/butylacetate.cosmo
diff --git a/DB/xtb/butylacetate.fh b/DB/xtb/butylacetate.fh
diff --git a/DB/xtb/butylbenzene.cosmo b/DB/xtb/butylbenzene.cosmo
diff --git a/DB/xtb/butylbenzene.fh b/DB/xtb/butylbenzene.fh
diff --git a/DB/xtb/carbondisulfide.cosmo b/DB/xtb/carbondisulfide.cosmo
diff --git a/DB/xtb/carbondisulfide.fh b/DB/xtb/carbondisulfide.fh
diff --git a/DB/xtb/carbontet.cosmo b/DB/xtb/carbontet.cosmo
diff --git a/DB/xtb/carbontet.fh b/DB/xtb/carbontet.fh
diff --git a/DB/xtb/chlorobenzene.cosmo b/DB/xtb/chlorobenzene.cosmo
diff --git a/DB/xtb/chlorobenzene.fh b/DB/xtb/chlorobenzene.fh
diff --git a/DB/xtb/chloroform.cosmo b/DB/xtb/chloroform.cosmo
diff --git a/DB/xtb/chloroform.fh b/DB/xtb/chloroform.fh
diff --git a/DB/xtb/chlorohexane.cosmo b/DB/xtb/chlorohexane.cosmo
diff --git a/DB/xtb/chlorohexane.fh b/DB/xtb/chlorohexane.fh
diff --git a/DB/xtb/crs.param_h2o b/DB/xtb/crs.param_h2o
@@ -0,0 +1,10 @@
+        0.30880726
+     7540.06830745
+       -1.26119686
+    15813.08917624
+        0.00845974
+       16.58382447
+       -0.23040291
+       -0.13909842
+      -10.60951107
+        0.00000000
diff --git a/DB/xtb/crs.param_h2o_old b/DB/xtb/crs.param_h2o_old
@@ -0,0 +1,10 @@
+        0.26735274
+     6968.29354476
+       -0.85997768
+    16987.81891223
+        0.00881484
+       20.09563223
+       -0.19526441
+       -0.16800049
+      -10.80693208
+        0.00000000
diff --git a/DB/xtb/crs.param_h2o_old2 b/DB/xtb/crs.param_h2o_old2
@@ -0,0 +1,10 @@
+        0.30880726
+     7540.06830745
+       -1.26119686
+    15813.08917624
+        0.00845974
+       16.58382447
+       -0.23040291
+       -0.13909842
+      -10.60951107
+        0.00000000
diff --git a/DB/xtb/crs.param_ot b/DB/xtb/crs.param_ot
@@ -0,0 +1,10 @@
+0.53725564
+1977.88495090
+1.61721497
+2664.61735599
+0.00806820
+57.11402448
+-0.12356319
+-0.08426734
+-8.41974122
+0.00000000
diff --git a/DB/xtb/cyclohexane.cosmo b/DB/xtb/cyclohexane.cosmo
diff --git a/DB/xtb/cyclohexane.fh b/DB/xtb/cyclohexane.fh
diff --git a/DB/xtb/cyclohexanone.cosmo b/DB/xtb/cyclohexanone.cosmo
diff --git a/DB/xtb/cyclohexanone.fh b/DB/xtb/cyclohexanone.fh
diff --git a/DB/xtb/decalin.cosmo b/DB/xtb/decalin.cosmo
diff --git a/DB/xtb/decalin.fh b/DB/xtb/decalin.fh
diff --git a/DB/xtb/decane.cosmo b/DB/xtb/decane.cosmo
diff --git a/DB/xtb/decane.fh b/DB/xtb/decane.fh
diff --git a/DB/xtb/decanol.cosmo b/DB/xtb/decanol.cosmo
diff --git a/DB/xtb/decanol.fh b/DB/xtb/decanol.fh
diff --git a/DB/xtb/dibromoethane.cosmo b/DB/xtb/dibromoethane.cosmo
diff --git a/DB/xtb/dibromoethane.fh b/DB/xtb/dibromoethane.fh
diff --git a/DB/xtb/dibutylether.cosmo b/DB/xtb/dibutylether.cosmo
diff --git a/DB/xtb/dibutylether.fh b/DB/xtb/dibutylether.fh
diff --git a/DB/xtb/dichloroethane.cosmo b/DB/xtb/dichloroethane.cosmo
diff --git a/DB/xtb/dichloroethane.fh b/DB/xtb/dichloroethane.fh
diff --git a/DB/xtb/diethylether.cosmo b/DB/xtb/diethylether.cosmo
diff --git a/DB/xtb/diethylether.fh b/DB/xtb/diethylether.fh
diff --git a/DB/xtb/diisopropylether.cosmo b/DB/xtb/diisopropylether.cosmo
diff --git a/DB/xtb/diisopropylether.fh b/DB/xtb/diisopropylether.fh
diff --git a/DB/xtb/dimethylacetamide.cosmo b/DB/xtb/dimethylacetamide.cosmo
diff --git a/DB/xtb/dimethylacetamide.fh b/DB/xtb/dimethylacetamide.fh
diff --git a/DB/xtb/dimethylformamide.cosmo b/DB/xtb/dimethylformamide.cosmo
diff --git a/DB/xtb/dimethylformamide.fh b/DB/xtb/dimethylformamide.fh
diff --git a/DB/xtb/dimethylpyridine.cosmo b/DB/xtb/dimethylpyridine.cosmo
diff --git a/DB/xtb/dimethylpyridine.fh b/DB/xtb/dimethylpyridine.fh
diff --git a/DB/xtb/dimethylsulfoxide.cosmo b/DB/xtb/dimethylsulfoxide.cosmo
diff --git a/DB/xtb/dimethylsulfoxide.fh b/DB/xtb/dimethylsulfoxide.fh
diff --git a/DB/xtb/dodecane.cosmo b/DB/xtb/dodecane.cosmo
diff --git a/DB/xtb/dodecane.fh b/DB/xtb/dodecane.fh
diff --git a/DB/xtb/ethanol.cosmo b/DB/xtb/ethanol.cosmo
diff --git a/DB/xtb/ethanol.fh b/DB/xtb/ethanol.fh
diff --git a/DB/xtb/ethoxybenzene.cosmo b/DB/xtb/ethoxybenzene.cosmo
diff --git a/DB/xtb/ethoxybenzene.fh b/DB/xtb/ethoxybenzene.fh
diff --git a/DB/xtb/ethylacetate.cosmo b/DB/xtb/ethylacetate.cosmo
diff --git a/DB/xtb/ethylacetate.fh b/DB/xtb/ethylacetate.fh
diff --git a/DB/xtb/ethylbenzene.cosmo b/DB/xtb/ethylbenzene.cosmo
diff --git a/DB/xtb/ethylbenzene.fh b/DB/xtb/ethylbenzene.fh
diff --git a/DB/xtb/fluorobenzene.cosmo b/DB/xtb/fluorobenzene.cosmo
diff --git a/DB/xtb/fluorobenzene.fh b/DB/xtb/fluorobenzene.fh
diff --git a/DB/xtb/fluoroctane.cosmo b/DB/xtb/fluoroctane.cosmo
diff --git a/DB/xtb/fluoroctane.fh b/DB/xtb/fluoroctane.fh
diff --git a/DB/xtb/heptane.cosmo b/DB/xtb/heptane.cosmo
diff --git a/DB/xtb/heptane.fh b/DB/xtb/heptane.fh
diff --git a/DB/xtb/hexadecane.cosmo b/DB/xtb/hexadecane.cosmo
diff --git a/DB/xtb/hexadecane.fh b/DB/xtb/hexadecane.fh
diff --git a/DB/xtb/hexadecyliodide.cosmo b/DB/xtb/hexadecyliodide.cosmo
diff --git a/DB/xtb/hexadecyliodide.fh b/DB/xtb/hexadecyliodide.fh
diff --git a/DB/xtb/hexane.cosmo b/DB/xtb/hexane.cosmo
diff --git a/DB/xtb/hexane.fh b/DB/xtb/hexane.fh
diff --git a/DB/xtb/hexanol.cosmo b/DB/xtb/hexanol.cosmo
diff --git a/DB/xtb/hexanol.fh b/DB/xtb/hexanol.fh
diff --git a/DB/xtb/iodobenzene.cosmo b/DB/xtb/iodobenzene.cosmo
diff --git a/DB/xtb/iodobenzene.fh b/DB/xtb/iodobenzene.fh
diff --git a/DB/xtb/isobutanol.cosmo b/DB/xtb/isobutanol.cosmo
diff --git a/DB/xtb/isobutanol.fh b/DB/xtb/isobutanol.fh
diff --git a/DB/xtb/isooctane.cosmo b/DB/xtb/isooctane.cosmo
diff --git a/DB/xtb/isooctane.fh b/DB/xtb/isooctane.fh
diff --git a/DB/xtb/isopropanol.cosmo b/DB/xtb/isopropanol.cosmo
diff --git a/DB/xtb/isopropanol.fh b/DB/xtb/isopropanol.fh
diff --git a/DB/xtb/isopropylbenzene.cosmo b/DB/xtb/isopropylbenzene.cosmo
diff --git a/DB/xtb/isopropylbenzene.fh b/DB/xtb/isopropylbenzene.fh
diff --git a/DB/xtb/isopropyltoluene.cosmo b/DB/xtb/isopropyltoluene.cosmo
diff --git a/DB/xtb/isopropyltoluene.fh b/DB/xtb/isopropyltoluene.fh
diff --git a/DB/xtb/mcresol.cosmo b/DB/xtb/mcresol.cosmo
diff --git a/DB/xtb/mcresol.fh b/DB/xtb/mcresol.fh
diff --git a/DB/xtb/mesitylene.cosmo b/DB/xtb/mesitylene.cosmo
diff --git a/DB/xtb/mesitylene.fh b/DB/xtb/mesitylene.fh
diff --git a/DB/xtb/methoxyethanol.cosmo b/DB/xtb/methoxyethanol.cosmo
diff --git a/DB/xtb/methoxyethanol.fh b/DB/xtb/methoxyethanol.fh
diff --git a/DB/xtb/methylenechloride.cosmo b/DB/xtb/methylenechloride.cosmo
diff --git a/DB/xtb/methylenechloride.fh b/DB/xtb/methylenechloride.fh
diff --git a/DB/xtb/methylformamide.cosmo b/DB/xtb/methylformamide.cosmo
diff --git a/DB/xtb/methylformamide.fh b/DB/xtb/methylformamide.fh
diff --git a/DB/xtb/nitrobenzene.cosmo b/DB/xtb/nitrobenzene.cosmo
diff --git a/DB/xtb/nitrobenzene.fh b/DB/xtb/nitrobenzene.fh
diff --git a/DB/xtb/nitroethane.cosmo b/DB/xtb/nitroethane.cosmo
diff --git a/DB/xtb/nitroethane.fh b/DB/xtb/nitroethane.fh
diff --git a/DB/xtb/nitromethane.cosmo b/DB/xtb/nitromethane.cosmo
diff --git a/DB/xtb/nitromethane.fh b/DB/xtb/nitromethane.fh
diff --git a/DB/xtb/nonane.cosmo b/DB/xtb/nonane.cosmo
diff --git a/DB/xtb/nonane.fh b/DB/xtb/nonane.fh
diff --git a/DB/xtb/nonanol.cosmo b/DB/xtb/nonanol.cosmo
diff --git a/DB/xtb/nonanol.fh b/DB/xtb/nonanol.fh
diff --git a/DB/xtb/octane.cosmo b/DB/xtb/octane.cosmo
diff --git a/DB/xtb/octane.fh b/DB/xtb/octane.fh
diff --git a/DB/xtb/octanol.cosmo b/DB/xtb/octanol.cosmo
diff --git a/DB/xtb/octanol.fh b/DB/xtb/octanol.fh
diff --git a/DB/xtb/odichlorobenzene.cosmo b/DB/xtb/odichlorobenzene.cosmo
diff --git a/DB/xtb/odichlorobenzene.fh b/DB/xtb/odichlorobenzene.fh
diff --git a/DB/xtb/onitrotoluene.cosmo b/DB/xtb/onitrotoluene.cosmo
diff --git a/DB/xtb/onitrotoluene.fh b/DB/xtb/onitrotoluene.fh
diff --git a/DB/xtb/pentadecane.cosmo b/DB/xtb/pentadecane.cosmo
diff --git a/DB/xtb/pentadecane.fh b/DB/xtb/pentadecane.fh
diff --git a/DB/xtb/pentane.cosmo b/DB/xtb/pentane.cosmo
diff --git a/DB/xtb/pentane.fh b/DB/xtb/pentane.fh
diff --git a/DB/xtb/pentanol.cosmo b/DB/xtb/pentanol.cosmo
diff --git a/DB/xtb/pentanol.fh b/DB/xtb/pentanol.fh
diff --git a/DB/xtb/perfluorobenzene.cosmo b/DB/xtb/perfluorobenzene.cosmo
diff --git a/DB/xtb/perfluorobenzene.fh b/DB/xtb/perfluorobenzene.fh
diff --git a/DB/xtb/phenylether.cosmo b/DB/xtb/phenylether.cosmo
diff --git a/DB/xtb/phenylether.fh b/DB/xtb/phenylether.fh
diff --git a/DB/xtb/propanol.cosmo b/DB/xtb/propanol.cosmo
diff --git a/DB/xtb/propanol.fh b/DB/xtb/propanol.fh
diff --git a/DB/xtb/pyridine.cosmo b/DB/xtb/pyridine.cosmo
diff --git a/DB/xtb/pyridine.fh b/DB/xtb/pyridine.fh
diff --git a/DB/xtb/rewrite_cosmo.py b/DB/xtb/rewrite_cosmo.py
@@ -0,0 +1,94 @@
+#!/bin/python3
+
+# Read .cosmo file and write a fortran file with the same data
+
+import sys
+
+# Break each line after every 120 characters
+def break_lines(string):
+    if (len(string) < 132):
+        return string
+    new_string = ""
+    for i in range(0, len(string), 120):
+        new_string += string[i:i+120] + "&\n&"
+    return new_string[:-3]
+# Read the file
+with open(sys.argv[1], 'r') as f:
+    lines = f.readlines()
+
+solvent = sys.argv[1].split('.')[0]
+
+# Read area
+area=0
+for line in lines:
+    if "area" in line:
+        area = float(line.split('=')[1])
+        break
+# Read volume (if it exists)
+volume=0
+for line in lines:
+    if "volume" in line:
+        volume = float(line.split('=')[1])
+        break
+# Read COSMO energy
+energy=0
+for line in lines:
+    if "Total energy [a.u.]" in line:
+        energy = float(line.split('=')[1])
+        break
+
+print(area, volume, energy)
+
+# Read atom information
+aid = []
+axyz = []
+aelement = []
+i=0
+while True:
+    if "#atom" in lines[i]:
+        break
+    i+=1
+i+=1
+tmp_element=""
+while 'coord_car' not in lines[i]:
+    aid.append(int(lines[i].split()[0]))
+    axyz.append([float(lines[i].split()[1]), float(lines[i].split()[2]), float(lines[i].split()[3])])
+    tmp_element=lines[i].split()[4].lower()
+    if len(tmp_element) == 1:
+        tmp_element=tmp_element+" "
+    aelement.append(tmp_element)
+    i+=1
+
+# Read segment information
+su = []
+sid = []
+sarea = []
+sxyz = []
+spot = []
+while True:
+    if "segment_information" in lines[i]:
+        break
+    i+=1
+i+=11
+while i < len(lines):
+    sid.append(int(lines[i].split()[1]))
+    sxyz.append([float(lines[i].split()[2]), float(lines[i].split()[3]), float(lines[i].split()[4])])
+    sarea.append(float(lines[i].split()[6]))
+    su.append(float(lines[i].split()[7]))
+    spot.append(float(lines[i].split()[8]))
+    i+=1
+
+# Write the file
+with open(solvent+".fh", 'w') as f:
+    f.write("!>COSMO file for "+solvent+" from xtb\n")
+    f.write(break_lines("real(wp), parameter :: area_"+solvent+"_xtb = "+str(area)+", volume_"+solvent+"_xtb = "+str(volume)+", energy_"+solvent+"_xtb = "+str(energy)+"\n"))
+    f.write(break_lines("integer, parameter, dimension("+str(len(aid))+") :: aid_"+solvent+"_xtb = (/ "+str(aid)[1:-1]+" /)\n"))
+    f.write(break_lines("real(wp), parameter, dimension("+str(len(aid))+",3) :: axyz_"+solvent+"_xtb = reshape(btoa*(/ "+str(axyz)[1:-1]+" /), shape(axyz_"+solvent+"_xtb),order=(/2,1/))\n"))
+    f.write(break_lines("character(len=2), parameter, dimension("+str(len(aid))+") :: aelement_"+solvent+"_xtb = (/ "+str(aelement)[1:-1]+" /)\n"))
+    f.write(break_lines("integer, parameter, dimension("+str(len(sid))+") :: sid_"+solvent+"_xtb = (/ "+str(sid)[1:-1]+" /)\n"))
+    f.write(break_lines("real(wp), parameter, dimension("+str(len(sid))+",3) :: sxyz_"+solvent+"_xtb = reshape(btoa*(/ "+str(sxyz)[1:-1]+" /), shape(sxyz_"+solvent+"_xtb),order=(/2,1/))\n"))
+    f.write(break_lines("real(wp), parameter, dimension("+str(len(sid))+") :: sarea_"+solvent+"_xtb = (/ "+str(sarea)[1:-1]+" /)\n"))
+    f.write(break_lines("real(wp), parameter, dimension("+str(len(sid))+") :: su_"+solvent+"_xtb = (/ "+str(su)[1:-1]+" /)\n"))
+    f.write(break_lines("real(wp), parameter, dimension("+str(len(sid))+") :: spot_"+solvent+"_xtb = (/ "+str(spot)[1:-1]+" /)\n"))
+
+