Merge pull request #106 from vanderhe/supportLibxc7

Support for libxc 7

.github/workflows/build.yml

@@ -23,7 +23,12 @@ jobs:
         # Switch from openmpi to mpich, since installing openmpi-mpifort
         # from the conda-forge channel downgrades gfortran at the moment
         mpi: [nompi, mpich]
+        libxc: [6, 7]
         config: [Debug]
+        # Serial binary is tested with libxc 7
+        exclude:
+          - mpi: nompi
+            libxc: 6
 
     steps:
     - name: Checkout code
@@ -63,36 +68,46 @@ jobs:
     - name: Install BLAS
       run: mamba install openblas libopenblas
 
-    - name: Install libxc
+    - name: Install libxc (6.2.2)
+      if: contains(matrix.libxc, '6')
       run: mamba install libxc=6.2.2
 
+    - name: Install libxc (7.0.0)
+      if: contains(matrix.libxc, '7')
+      run: mamba install libxc=7.0.0
+
     - name: Set libxc search path
       run: echo "CMAKE_PREFIX_PATH=${CONDA_PREFIX}/" >> $GITHUB_ENV
 
     - name: Install requirements (conda)
       run: mamba install cmake fypp numpy scipy
 
-    - name: Configure build
+    - name: Configure build (-DTEST_MPI_PROCS=1)
+      if: contains(matrix.mpi, 'nompi') || contains(matrix.libxc, '6')
+      run: |
+        cmake -B ${BUILD_DIR} -DWITH_MPI=${WITH_MPI} \
+        -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} \
+        -DCMAKE_BUILD_TYPE=${{ matrix.config }} -DTEST_MPI_PROCS=1 .
+
+    - name: Configure build (-DTEST_MPI_PROCS=2)
+      if: "! contains(matrix.mpi, 'nompi') && ! contains(matrix.libxc, '6')"
       run: |
         cmake -B ${BUILD_DIR} -DWITH_MPI=${WITH_MPI} \
         -DCMAKE_INSTALL_PREFIX=${PWD}/${BUILD_DIR}/${INSTALL_DIR} \
-        -DCMAKE_BUILD_TYPE=${{ matrix.config }} .
+        -DCMAKE_BUILD_TYPE=${{ matrix.config }} -DTEST_MPI_PROCS=2 .
 
     - name: Build project
       run: cmake --build ${BUILD_DIR}
 
-    - name: Run regression tests
+    - name: Run regression tests (-j2)
+      if: contains(matrix.mpi, 'nompi') || contains(matrix.libxc, '6')
       run: |
         pushd ${BUILD_DIR}
         ctest -j2 --output-on-failure
         popd
 
-    - name: Configure build (TEST_MPI_PROCS=2)
-      if: contains(matrix.mpi, 'openmpi') || contains(matrix.mpi, 'mpich')
-      run: cmake -B ${BUILD_DIR} -DTEST_MPI_PROCS=2 .
-
-    - name: Run regression tests (TEST_MPI_PROCS=2)
-      if: contains(matrix.mpi, 'openmpi') || contains(matrix.mpi, 'mpich')
+    - name: Run regression tests (-j1)
+      if: "! contains(matrix.mpi, 'nompi') && ! contains(matrix.libxc, '6')"
       run: |
         pushd ${BUILD_DIR}
         ctest -j1 --output-on-failure

cmake/SkProgsUtils.cmake

@@ -55,6 +55,8 @@ function (skprogs_add_fypp_defines fyppflags)
     list(APPEND _fyppflags -DWITH_MPI)
   endif()
 
+  list(APPEND _fyppflags -DLIBXC_VERSION_MAJOR="${Libxc_VERSION_MAJOR}")
+
   set(${fyppflags} ${_fyppflags} PARENT_SCOPE)
 
 endfunction()

common/include/common.fypp

@@ -15,6 +15,7 @@
 #:set DEBUG = getvar('DEBUG', 0)
 #:set WITH_ASSERT = defined('WITH_ASSERT') or DEBUG > 0
 #:set WITH_MPI = defined('WITH_MPI')
+#:set LIBXC_VERSION_MAJOR = getvar('LIBXC_VERSION_MAJOR')
 
 
 #!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

sktwocnt/lib/twocnt.F90

@@ -30,10 +30,17 @@ module twocnt
 
   use, intrinsic :: iso_c_binding, only : c_size_t
 
+#:if LIBXC_VERSION_MAJOR == 6
   use xc_f03_lib_m, only : xc_f03_func_t, xc_f03_func_init, xc_f03_func_end, xc_f03_lda_vxc,&
       & xc_f03_gga_vxc, XC_LDA_X, XC_LDA_X_YUKAWA, XC_LDA_C_PW, XC_GGA_X_PBE, XC_GGA_C_PBE,&
       & XC_GGA_X_B88, XC_GGA_C_LYP, XC_GGA_X_SFAT_PBE, XC_HYB_GGA_XC_B3LYP,&
       & XC_HYB_GGA_XC_CAMY_B3LYP, XC_UNPOLARIZED, xc_f03_func_set_ext_params
+#:elif LIBXC_VERSION_MAJOR == 7
+  use xc_f03_lib_m, only : xc_f03_func_t, xc_f03_func_init, xc_f03_func_end, xc_f03_lda_vxc,&
+      & xc_f03_gga_vxc, xc_f03_func_set_ext_params, XC_UNPOLARIZED
+  use xc_f03_funcs_m, only : XC_LDA_X, XC_LDA_X_YUKAWA, XC_LDA_C_PW, XC_GGA_X_PBE, XC_GGA_C_PBE,&
+      & XC_GGA_X_B88, XC_GGA_C_LYP, XC_GGA_X_SFAT_PBE, XC_HYB_GGA_XC_B3LYP, XC_HYB_GGA_XC_CAMY_B3LYP
+#:endif
 
   implicit none
   private

slateratom/lib/CMakeLists.txt

@@ -25,7 +25,6 @@ set(sources-f90
   output.f90
   total_energy.f90
   utilities.f90
-  xcfunctionals.f90
   zora_routines.f90)
 
 set(sources-fpp
@@ -34,7 +33,8 @@ set(sources-fpp
   confinement.F90
   input.F90
   lapackroutines.F90
-  simplemixer.F90)
+  simplemixer.F90
+  xcfunctionals.F90)
 
 skprogs_preprocess("${FYPP}" "${fypp_flags}" "F90" "f90" "${sources-fpp}" sources-f90-preproc)
 

slateratom/lib/xcfunctionals.f90 → slateratom/lib/xcfunctionals.F90

@@ -1,14 +1,24 @@
+#:include 'common.fypp'
+
 !> Module related to supported xc-functionals of the slateratom code.
 module xcfunctionals
 
   use, intrinsic :: iso_c_binding, only : c_size_t
   use common_accuracy, only : dp
   use common_constants, only : rec4pi
   use utilities, only : zeroOutCpotOfEmptyDensitySpinChannels
+#:if LIBXC_VERSION_MAJOR == 6
   use xc_f03_lib_m, only : xc_f03_func_t, xc_f03_func_init, xc_f03_func_end, xc_f03_lda_exc_vxc,&
       & xc_f03_gga_exc_vxc, xc_f03_func_set_ext_params, XC_LDA_X, XC_LDA_X_YUKAWA, XC_LDA_C_PW,&
       & XC_GGA_X_PBE, XC_GGA_X_B88, XC_GGA_X_SFAT_PBE, XC_HYB_GGA_XC_B3LYP,&
       & XC_HYB_GGA_XC_CAMY_B3LYP, XC_GGA_C_PBE, XC_GGA_C_LYP, XC_POLARIZED
+#:elif LIBXC_VERSION_MAJOR == 7
+  use xc_f03_lib_m, only : xc_f03_func_t, xc_f03_func_init, xc_f03_func_end, xc_f03_lda_exc_vxc,&
+      & xc_f03_gga_exc_vxc, xc_f03_func_set_ext_params, XC_POLARIZED
+  use xc_f03_funcs_m, only : XC_LDA_X, XC_LDA_X_YUKAWA, XC_LDA_C_PW, XC_GGA_X_PBE, XC_GGA_X_B88,&
+      & XC_GGA_X_SFAT_PBE, XC_HYB_GGA_XC_B3LYP, XC_HYB_GGA_XC_CAMY_B3LYP, XC_GGA_C_PBE,&
+      & XC_GGA_C_LYP
+#:endif
 
   implicit none
   private