Build: manually link MKL scalapack in absence (#4663)

* Build: manually link MKL scalapack in absence

* add message output

* set message type for finding elpa

* Add scalapack setup for standard MKL config

Author: caic99

CMakeLists.txt

@@ -396,13 +396,11 @@ if(DEFINED ENV{MKLROOT} AND NOT DEFINED MKLROOT)
 endif()
 if(MKLROOT)
   set(MKL_INTERFACE lp64)
+  set(ENABLE_SCALAPACK ON)
   find_package(MKL REQUIRED)
   add_definitions(-D__MKL)
   include_directories(${MKL_INCLUDE} ${MKL_INCLUDE}/fftw)
-  list(APPEND math_libs MKL::MKL)
-  if(TARGET MKL::MKL_SCALAPACK)
-    list(APPEND math_libs MKL::MKL_SCALAPACK)
-  endif()
+  list(APPEND math_libs MKL::MKL MKL::MKL_SCALAPACK)
   if(CMAKE_CXX_COMPILER_ID MATCHES Intel)
     list(APPEND math_libs ifcore)
   endif()

cmake/FindELPA.cmake

@@ -45,7 +45,7 @@ else()
 endif()
 
 # Incompatible with ELPA earlier than 2021.11.001
-# Before ELPA 2021.11.001, its pkg-config file 
+# Before ELPA 2021.11.001, its pkg-config file
 # is named like "elpa-2021.05.002.pc".
 if(NOT ELPA_INCLUDE_DIRS AND PKG_CONFIG_FOUND)
   if(DEFINED ELPA_DIR)
@@ -57,7 +57,7 @@ if(NOT ELPA_INCLUDE_DIRS AND PKG_CONFIG_FOUND)
     pkg_search_module(ELPA REQUIRED IMPORTED_TARGET GLOBAL elpa)
   endif()
 elseif(NOT PKG_CONFIG_FOUND)
-  message(
+  message(STATUS
     "ELPA : We need pkg-config to get all information about the elpa library")
 endif()
 

cmake/FindMKL.cmake

@@ -86,3 +86,10 @@ endif() # MKL::MKL
 if(TARGET MKL::MKL)
   add_library(IntelMKL::MKL ALIAS MKL::MKL)
 endif()
+
+# In oneAPI 2022, MKL_SCALAPACK might not be linked properly
+if(NOT TARGET MKL::MKL_SCALAPACK)
+  find_library(MKL_SCALAPACK NAMES mkl_scalapack_lp64 HINTS ${MKLROOT}/lib ${MKLROOT}/lib/intel64)
+  message(STATUS "Found MKL_SCALAPACK: ${MKL_SCALAPACK}")
+  add_library(MKL::MKL_SCALAPACK OBJECT IMPORTED MKL_SCALAPACK)
+endif()

source/module_base/test_parallel/CMakeLists.txt

@@ -37,10 +37,7 @@ add_test(NAME base_parallel_reduce_test
 if(ENABLE_LCAO)
   # figure out the lib that provides BLACS
   if(MKLROOT)
-    list(APPEND BLACS_LIB MKL::MKL)
-    if(TARGET MKL::MKL_SCALAPACK)
-      list(APPEND BLACS_LIB MKL::MKL_SCALAPACK)
-    endif()
+    list(APPEND BLACS_LIB MKL::MKL MKL::MKL_SCALAPACK)
   else()
     set(BLACS_LIB ScaLAPACK::ScaLAPACK)
   endif()