fix: mkl scalapack linking (#4644)

* fix: mkl scalapack linking

* fix testing

* Remove extra `endif`

* fix for libpaw tests

* patch for GNU env

CMakeLists.txt

@@ -399,7 +399,10 @@ if(MKLROOT)
   find_package(MKL REQUIRED)
   add_definitions(-D__MKL)
   include_directories(${MKL_INCLUDE} ${MKL_INCLUDE}/fftw)
-  list(APPEND math_libs MKL::MKL MKL::MKL_SCALAPACK)
+  list(APPEND math_libs MKL::MKL)
+  if(TARGET MKL::MKL_SCALAPACK)
+    list(APPEND math_libs MKL::MKL_SCALAPACK)
+  endif()
   if(CMAKE_CXX_COMPILER_ID MATCHES Intel)
     list(APPEND math_libs ifcore)
   endif()

cmake/FindMKL.cmake

@@ -80,4 +80,9 @@ else()
   mark_as_advanced(MKL_INCLUDE MKL_INTEL MKL_INTEL_THREAD MKL_CORE)
 endif()
 
-endif() # MKL::MKL
+endif() # MKL::MKL
+
+# For compatibility with legacy libpaw_interface CMakeLists.txt
+if(TARGET MKL::MKL)
+  add_library(IntelMKL::MKL ALIAS MKL::MKL)
+endif()

source/module_base/test_parallel/CMakeLists.txt

@@ -1,12 +1,12 @@
 AddTest(
   TARGET base_ParaCommon
-  LIBS MPI::MPI_CXX 
+  LIBS MPI::MPI_CXX
   SOURCES parallel_common_test.cpp ../global_variable.cpp ../parallel_common.cpp
 )
 
 AddTest(
   TARGET base_ParaGlobal
-  LIBS MPI::MPI_CXX 
+  LIBS MPI::MPI_CXX
   SOURCES parallel_global_test.cpp ../global_variable.cpp ../parallel_global.cpp
 )
 
@@ -37,7 +37,10 @@ add_test(NAME base_parallel_reduce_test
 if(ENABLE_LCAO)
   # figure out the lib that provides BLACS
   if(MKLROOT)
-    set(BLACS_LIB IntelMKL::MKL)
+    list(APPEND BLACS_LIB MKL::MKL)
+    if(TARGET MKL::MKL_SCALAPACK)
+      list(APPEND BLACS_LIB MKL::MKL_SCALAPACK)
+    endif()
   else()
     set(BLACS_LIB ScaLAPACK::ScaLAPACK)
   endif()
@@ -53,4 +56,3 @@ if(ENABLE_LCAO)
         WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
   )
 endif()
-