Add support for BLAS/LAPACK ILP64 libraries (grimme-lab#16)

CMakeLists.txt

@@ -33,6 +33,10 @@ if(NOT TARGET "OpenMP::OpenMP_Fortran" AND WITH_OpenMP)
   find_package("OpenMP" REQUIRED)
 endif()
 
+if(WITH_ILP64)
+  message(STATUS "Using LAPACK/BLAS ILP64 interface")
+endif()
+
 if(NOT TARGET "LAPACK::LAPACK")
   find_package("custom-lapack" REQUIRED)
 endif()
@@ -42,7 +46,7 @@ if(NOT TARGET "mctc-lib::mctc-lib")
   find_package("mctc-lib" REQUIRED)
 endif()
 
-if(NOT TARGET "mstore::mstore")
+if(NOT TARGET "mstore::mstore" AND WITH_TESTS)
   find_package("mstore")
 endif()
 
@@ -83,6 +87,17 @@ if(WITH_OpenMP)
     "OpenMP::OpenMP_Fortran"
   )
 endif()
+if(WITH_ILP64)
+  target_compile_definitions(
+    "${PROJECT_NAME}-lib"
+    PUBLIC -DIK=i8
+  )
+else()
+  target_compile_definitions(
+    "${PROJECT_NAME}-lib"
+    PUBLIC -DIK=i4
+  )
+endif()
 target_include_directories(
   "${PROJECT_NAME}-lib"
   PUBLIC
@@ -126,5 +141,7 @@ install(
 )
 
 # add the testsuite
-enable_testing()
-add_subdirectory("test")
+if(WITH_TESTS)
+  enable_testing()
+  add_subdirectory("test")
+endif()

config/CMakeLists.txt

@@ -14,9 +14,12 @@
 # limitations under the License.
 
 option(BUILD_SHARED_LIBS "Whether the libraries built should be shared" FALSE)
-
 option(WITH_OpenMP "Enable support for shared memory parallelisation with OpenMP" TRUE)
-if(NOT DEFINED "${PROJECT_NAME}-dependeny-method")
+option(WITH_ILP64 "Enable support for ILP64 BLAS/LAPACK calls" FALSE)
+option(WITH_TESTS "Enable compilation of unit tests" TRUE)
+
+
+if(NOT DEFINED "${PROJECT_NAME}-dependency-method")
   set(
     "${PROJECT_NAME}-dependency-method"
     "subproject" "cmake" "pkgconf" "fetch"

config/cmake/Findcustom-blas.cmake

@@ -13,6 +13,14 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
+if ((BLA_VENDOR MATCHES ^Intel) OR (DEFINED ENV{MKLROOT}))
+  enable_language("C")
+endif()
+
+if(WITH_ILP64)
+  set(BLA_SIZEOF_INTEGER 8)
+endif()
+
 if(NOT BLAS_FOUND)
   find_package("BLAS")
   if(NOT TARGET "BLAS::BLAS")

config/cmake/Findcustom-lapack.cmake

@@ -13,6 +13,14 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
+if ((BLA_VENDOR MATCHES ^Intel) OR (DEFINED ENV{MKLROOT}))
+  enable_language("C")
+endif()
+
+if(WITH_ILP64)
+  set(BLA_SIZEOF_INTEGER 8)
+endif()
+
 if(NOT LAPACK_FOUND)
   find_package("LAPACK")
 

config/meson.build

@@ -49,19 +49,27 @@ if lapack_vendor == 'auto'
   endif
 endif
 
+if get_option('ilp64')
+  ilp64 = true
+  add_project_arguments('-DIK=i8', language:'fortran')
+else
+  add_project_arguments('-DIK=i4', language:'fortran')
+  ilp64 = false
+endif
+
 if lapack_vendor == 'mkl'
   mkl_dep = []
   cc = fc
   if add_languages('c', required: false, native: false)
     cc = meson.get_compiler('c')
   endif
   if fc_id == 'intel'
-    mkl_dep += cc.find_library('mkl_intel_lp64')
+    mkl_dep += cc.find_library(ilp64 ? 'mkl_intel_ilp64' : 'mkl_intel_lp64')
     if get_option('openmp')
       mkl_dep += cc.find_library('mkl_intel_thread')
     endif
   elif fc_id == 'gcc'
-    mkl_dep += cc.find_library('mkl_gf_lp64')
+    mkl_dep += cc.find_library(ilp64 ? 'mkl_gf_ilp64' : 'mkl_gf_lp64')
     if get_option('openmp')
       mkl_dep += cc.find_library('mkl_gnu_thread')
     endif
@@ -79,33 +87,50 @@ elif lapack_vendor == 'mkl-rt'
   lib_deps += mkl_dep
 
 elif lapack_vendor == 'openblas'
-  openblas_dep = dependency('openblas', required: false)
+  openblas_dep = dependency(ilp64 ? 'openblas64' : 'openblas', required: false)
   if not openblas_dep.found()
-    openblas_dep = fc.find_library('openblas')
+    openblas_dep = fc.find_library(ilp64 ? 'openblas64' : 'openblas') 
   endif
   lib_deps += openblas_dep
   if not fc.links('external dsytrs; call dsytrs(); end', dependencies: openblas_dep)
-    lapack_dep = dependency('lapack', required: false)
+    lapack_dep = dependency(ilp64 ? 'lapack64' : 'lapack', required: false)
     if not lapack_dep.found()
-      lapack_dep = fc.find_library('lapack')
+      lapack_dep = fc.find_library(ilp64 ? 'lapack64' : 'lapack')
     endif
     lib_deps += lapack_dep
   endif
 
 elif lapack_vendor == 'custom'
-  foreach lib: get_option('custom_libraries')
-    lib_deps += fc.find_library(lib)
-  endforeach
+  custom_deps = []
+  libs = get_option('custom_libraries')
+  if libs[0].startswith('-L')
+    foreach lib: libs
+      if lib != libs[0]
+        custom_deps += fc.find_library(lib, dirs: libs[0].substring(2))
+      endif
+    endforeach
+  else
+    foreach lib: libs
+      custom_deps += fc.find_library(lib)
+    endforeach
+  endif
+  if (not fc.links('external dsytrs; call dsytrs(); end', dependencies: [custom_deps,omp_dep]))
+    error('Custom LAPACK libraries do not link')
+  elif (not fc.links('external dsytrs; call dgemm(); end', dependencies: [custom_deps,omp_dep]))
+    error('Custom BLAS libraries do not link')
+  endif
+  lib_deps += custom_deps
+
 
 else
-  lapack_dep = dependency('lapack', required: false)
+  lapack_dep = dependency(ilp64 ? 'lapack64' : 'lapack', required: false)
   if not lapack_dep.found()
-    lapack_dep = fc.find_library('lapack')
+    lapack_dep = fc.find_library(ilp64 ? 'lapack64' : 'lapack') 
   endif
   lib_deps += lapack_dep
-  blas_dep = dependency('blas', required: false)
+  blas_dep = dependency(ilp64 ? 'blas64' : 'blas', required: false) 
   if not blas_dep.found()
-    blas_dep = fc.find_library('blas')
+    blas_dep = fc.find_library(ilp64 ? 'blas64' : 'blas') 
   endif
   lib_deps += blas_dep
 endif

meson_options.txt

@@ -37,3 +37,11 @@ option(
   yield: true,
   description: 'use OpenMP parallelisation',
 )
+
+option(
+  'ilp64',
+  type: 'boolean',
+  value: false,
+  yield: true,
+  description: 'enable ILP64 LAPACK/BLAS',
+)

src/multicharge/CMakeLists.txt

@@ -20,12 +20,12 @@ set(dir "${CMAKE_CURRENT_SOURCE_DIR}")
 
 list(
   APPEND srcs
-  "${dir}/blas.f90"
+  "${dir}/blas.F90"
   "${dir}/cutoff.f90"
   "${dir}/data.f90"
   "${dir}/ewald.f90"
-  "${dir}/lapack.f90"
-  "${dir}/model.f90"
+  "${dir}/lapack.F90"
+  "${dir}/model.F90"
   "${dir}/ncoord.f90"
   "${dir}/output.f90"
   "${dir}/param.f90"