Added actinide parameters. (#24)

* Added actinide parameters. * Added charge test for all actinides. * Modified CI.
grimme-lab · Dec 19, 2023 · 366f380 · 366f380
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commit 366f380
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Showing 3 changed files with 88 additions and 14 deletions.
diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
@@ -58,8 +58,8 @@ jobs:
       FC: ${{ matrix.compiler == 'intel' && 'ifort' || 'gfortran' }}
       CC: ${{ matrix.compiler == 'intel' && 'icc' || 'gcc' }}
       GCC_V: ${{ matrix.version }}
-      OMP_NUM_THREADS: 1,2,1
       PYTHON_V: 3.8
+      OMP_NUM_THREADS: 1,2,1
 
     steps:
     - name: Checkout code
@@ -72,17 +72,21 @@ jobs:
     - name: Install GCC (OSX)
       if: ${{ contains(matrix.os, 'macos') && matrix.compiler == 'gnu' }}
       run: |
+        brew install gcc@${{ env.GCC_V }}
         ln -s /usr/local/bin/gfortran-${{ env.GCC_V }} /usr/local/bin/gfortran
         ln -s /usr/local/bin/gcc-${{ env.GCC_V }} /usr/local/bin/gcc
         ln -s /usr/local/bin/g++-${{ env.GCC_V }} /usr/local/bin/g++
 
     - name: Install GCC (Linux)
       if: ${{ contains(matrix.os, 'ubuntu') && matrix.compiler == 'gnu' }}
-      run: >-
-        sudo update-alternatives
-        --install /usr/bin/gcc gcc /usr/bin/gcc-${{ env.GCC_V }} 100
-        --slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ env.GCC_V }}
-        --slave /usr/bin/gcov gcov /usr/bin/gcov-${{ env.GCC_V }}
+      run: |
+        sudo add-apt-repository ppa:ubuntu-toolchain-r/test
+        sudo apt-get update
+        sudo apt-get install -y gcc-${{ env.GCC_V}} gfortran-${{ env.GCC_V }}
+        sudo update-alternatives \
+          --install /usr/bin/gcc gcc /usr/bin/gcc-${{ env.GCC_V }} 100 \
+          --slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ env.GCC_V }} \
+          --slave /usr/bin/gcov gcov /usr/bin/gcov-${{ env.GCC_V }}
 
     - name: Install GCC (Windows)
       if: ${{ contains(matrix.os, 'windows') && matrix.compiler == 'msys' }}
@@ -92,12 +96,15 @@ jobs:
         update: false
         install: >-
           git
+          mingw-w64-x86_64-python
+          mingw-w64-x86_64-python-pip
+          mingw-w64-x86_64-python-setuptools
+          mingw-w64-x86_64-gcc
           mingw-w64-x86_64-gcc-fortran
           mingw-w64-x86_64-openblas
           mingw-w64-x86_64-lapack
           mingw-w64-x86_64-cmake
-          mingw-w64-x86_64-python
-          mingw-w64-x86_64-python-pip
+          mingw-w64-x86_64-meson
           mingw-w64-x86_64-ninja
 
     - name: Prepare for cache restore
@@ -169,6 +176,7 @@ jobs:
       if: ${{ matrix.compiler == 'intel' }}
       run: |
         source /opt/intel/oneapi/setvars.sh
+        source /opt/intel/oneapi/compiler/2024.0/env/vars.sh
         printenv >> $GITHUB_ENV
 
     - name: Install build and test dependencies
@@ -201,14 +209,18 @@ jobs:
         -DCMAKE_BUILD_TYPE=Debug
         -DCMAKE_INSTALL_PREFIX=$PWD/_dist
         -DCMAKE_INSTALL_LIBDIR=lib
+        -DCMAKE_FORTRAN_COMPILER=${{ env.FC }}
 
     - name: Build library
       run: ninja -C ${{ env.BUILD_DIR }}
 
     - name: Run unit tests
       if: ${{ matrix.build == 'meson' }}
       run: |
-         meson test -C ${{ env.BUILD_DIR }} --print-errorlogs --no-rebuild --num-processes 2 -t 2
+        meson test -C ${{ env.BUILD_DIR }} --print-errorlogs --no-rebuild
+      env:
+        OMP_NUM_THREADS: 1 
+
 
     - name: Run unit tests
       if: ${{ matrix.build == 'cmake' }}

diff --git a/src/multicharge/param/eeq2019.f90 b/src/multicharge/param/eeq2019.f90
@@ -53,7 +53,7 @@ module multicharge_param_eeq2019
 
 
    !> Maximum atomic number allowed in EEQ calculations
-   integer, parameter :: max_elem = 86
+   integer, parameter :: max_elem = 103
 
 
    !> Element-specific electronegativity for the electronegativity equilibration charges.
@@ -75,7 +75,11 @@ module multicharge_param_eeq2019
       & 0.56999999_wp, 0.87936784_wp, 1.02761808_wp, 0.93297476_wp, 1.10172128_wp, &
       & 0.97350071_wp, 1.16695666_wp, 1.23997927_wp, 1.18464453_wp, 1.14191734_wp, &
       & 1.12334192_wp, 1.01485321_wp, 1.12950808_wp, 1.30804834_wp, 1.33689961_wp, &
-      & 1.27465977_wp]
+      & 1.27465977_wp, 1.06598299_wp, 0.68184178_wp, 1.25994649_wp, 0.40030316_wp, &
+      & 0.29458157_wp, 0.75460678_wp, 0.42330605_wp, 0.53613714_wp, 0.58870880_wp, &
+      & 0.50349105_wp, 0.02647510_wp, 0.45350118_wp, 0.63133032_wp, 0.45995218_wp, & 
+      & 1.01557723_wp, 1.17163176_wp, 0.23501195_wp] 
+
 
    !> Element-specific chemical hardnesses for the electronegativity equilibration charges.
    real(wp), parameter :: eeq_eta(max_elem) = [&
@@ -96,7 +100,10 @@ module multicharge_param_eeq2019
       & 0.11000000_wp,-0.02786741_wp, 0.01057858_wp,-0.03892226_wp,-0.04574364_wp, &
       &-0.03874080_wp,-0.03782372_wp,-0.07046855_wp, 0.09546597_wp, 0.21953269_wp, &
       & 0.02522348_wp, 0.15263050_wp, 0.08042611_wp, 0.01878626_wp, 0.08715453_wp, &
-      & 0.10500484_wp]
+      & 0.10500484_wp, 0.10034731_wp, 0.15801991_wp,-0.00995585_wp, 0.13654805_wp, & 
+      & 0.15968516_wp, 0.12442023_wp, 0.13340491_wp, 0.11523968_wp, 0.12165907_wp, &
+      & 0.08181387_wp, 0.65060023_wp, 0.18634958_wp, 0.16685501_wp, 0.15080023_wp, &
+      & 0.10094112_wp, 0.10503808_wp, 0.68963544_wp]
 
    !> Element-specific CN scaling constant for the electronegativity equilibration charges.
    real(wp), parameter :: eeq_kcn(max_elem) = [&
@@ -117,7 +124,10 @@ module multicharge_param_eeq2019
       &-0.11000000_wp,-0.03585873_wp,-0.03132400_wp,-0.05902379_wp,-0.02827592_wp, &
       &-0.07606260_wp,-0.02123839_wp, 0.03814822_wp, 0.02146834_wp, 0.01580538_wp, &
       &-0.00894298_wp,-0.05864876_wp,-0.01817842_wp, 0.07721851_wp, 0.07936083_wp, &
-      & 0.05849285_wp]
+      & 0.05849285_wp, 0.00013506_wp,-0.00020631_wp, 0.00328823_wp, 0.00419390_wp, &
+      & 0.00429264_wp, 0.00193300_wp, 0.00478177_wp, 0.00264040_wp, 0.00418168_wp, &
+      & 0.00399258_wp,-0.00293781_wp,-0.00195990_wp, 0.00148017_wp,-0.00011254_wp, &
+      & 0.00023249_wp,-0.00006144_wp,-0.02459107_wp]
 
    !> Element-specific charge widths for the electronegativity equilibration charges.
    real(wp), parameter :: eeq_rad(max_elem) = [&
@@ -138,7 +148,10 @@ module multicharge_param_eeq2019
       & 1.63999999_wp, 1.47055223_wp, 1.81127084_wp, 1.40189963_wp, 1.54015481_wp, &
       & 1.33721475_wp, 1.57165422_wp, 1.04815857_wp, 1.78342098_wp, 2.79106396_wp, &
       & 1.78160840_wp, 2.47588882_wp, 2.37670734_wp, 1.76613217_wp, 2.66172302_wp, &
-      & 2.82773085_wp]
+      & 2.82773085_wp, 1.04059593_wp, 0.60550051_wp, 1.93854984_wp, 0.50189075_wp, &
+      & 0.58180664_wp, 0.73094166_wp, 0.49548126_wp, 0.67685715_wp, 0.59573917_wp, &
+      & 0.35345732_wp, 0.29902232_wp, 0.49626064_wp, 0.55816329_wp, 0.49019371_wp, &
+      & 1.05120718_wp, 0.95651052_wp, 0.35885251_wp]
 
 contains
 

diff --git a/test/test_model.f90 b/test/test_model.f90
@@ -45,6 +45,7 @@ subroutine collect_model(testsuite)
    testsuite = [ &
       & new_unittest("charges-mb01", test_q_mb01), &
       & new_unittest("charges-mb02", test_q_mb02), &
+      & new_unittest("charges-actinides", test_q_actinides), &
       & new_unittest("energy-mb03", test_e_mb03), &
       & new_unittest("energy-mb04", test_e_mb04), &
       & new_unittest("gradient-mb05", test_g_mb05), &
@@ -408,6 +409,54 @@ subroutine test_q_mb02(error)
 end subroutine test_q_mb02
 
 
+subroutine test_q_actinides(error)
+
+   !> Error handling
+   type(error_type), allocatable, intent(out) :: error
+
+   type(structure_type) :: mol
+
+   real(wp), parameter :: ref(17) = [&
+      &-3.30509539864000E-01_wp, 1.04514976082945E-01_wp,-1.77396038980278E+00_wp, &
+      & 3.33146719321694E-01_wp, 4.95141129349174E-01_wp, 4.70782337923003E-02_wp, &
+      & 2.74391145645531E-01_wp, 3.24692748232074E-01_wp, 1.42515975903486E-01_wp, &
+      & 1.41998267354686E-01_wp, 2.27799879597567E-01_wp, 2.17718820771047E-01_wp, &
+      & 1.06681646773478E-01_wp, 1.79629037301893E-01_wp,-2.97275399624992E-01_wp, &
+      &-3.75140594107334E-01_wp, 1.81577343273231E-01_wp]
+
+   !> Molecular structure data 
+   mol%nat = 17
+   mol%nid = 17
+   mol%id = [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, &
+      & 12, 13, 14, 15, 16, 17]
+   mol%num = [87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, &
+      & 98, 99, 100, 101, 102, 103]
+   mol%xyz = reshape([ &
+      & 0.98692316414074_wp, 6.12727238368797_wp,-6.67861597188102_wp, &
+      & 3.63898862390869_wp, 5.12109301182962_wp, 3.01908613326278_wp, &
+      & 5.14503571563551_wp,-3.97172984617710_wp, 3.82011791828867_wp, &
+      & 6.71986847575494_wp, 1.71382138402812_wp, 3.92749159076307_wp, &
+      & 4.13783589704826_wp,-2.10695793491818_wp, 0.19753203068899_wp, &
+      & 8.97685097698326_wp,-3.08813636191844_wp,-4.45568615593938_wp, &
+      & 12.5486412940776_wp,-1.77128765259458_wp, 0.59261498922861_wp, &
+      & 7.82051475868325_wp,-3.97159756604558_wp,-0.53637703616916_wp, &
+      &-0.43444574624893_wp,-1.69696511583960_wp,-1.65898182093050_wp, &
+      &-4.71270645149099_wp,-0.11534827468942_wp, 2.84863373521297_wp, &
+      &-2.52061680335614_wp, 1.82937752749537_wp,-2.10366982879172_wp, &
+      & 0.13551154616576_wp, 7.99805359235043_wp,-1.55508522619903_wp, &
+      & 3.91594542499717_wp,-1.72975169129597_wp,-5.07944366756113_wp, &
+      &-1.03393930231679_wp, 4.69307230054046_wp, 0.02656940927472_wp, &
+      & 6.20675384557240_wp, 4.24490721493632_wp,-0.71004195169885_wp, &
+      & 7.04586341131562_wp, 5.20053667939076_wp,-7.51972863675876_wp, &
+      & 2.01082807362334_wp, 1.34838807211157_wp,-4.70482633508447_wp],&
+      & [3, 17])
+   mol%periodic = [.false.]
+
+   call gen_test(error, mol, qref=ref)
+
+end subroutine test_q_actinides
+
+
 subroutine test_e_mb03(error)
 
    !> Error handling