Merge pull request #2412 from QMCPACK/rc_392

Rc 392

Author: ye-luo

CHANGELOG.md

@@ -2,6 +2,21 @@
 
 Notable changes to QMCPACK are documented in this file.
 
+## [3.9.2] - 2020-04-29
+
+### Notes
+
+This is an important bug fix release. As described in [\#2330](https://github.com/QMCPACK/qmcpack/issues/2330), since v3.8.0 the
+timestep was not correctly changed between different DMC blocks if the time step was changed in the input, biasing the results.
+Runs using a single time step were not affected. Thanks to Chandler Bennett for identifying the problem.
+
+* Bug fix: timestep was not correctly changed between DMC blocks if it was changed in the input [\#2330](https://github.com/QMCPACK/qmcpack/issues/2330).
+* qmcfinitesize tool added [\#2329](https://github.com/QMCPACK/qmcpack/pull/2329).
+* QMCPACK spack package now supports AFQMC [\#2237](https://github.com/QMCPACK/qmcpack/issues/2237).
+* Improvements to deterministic tests: these are now fully reliable other than for some CUDA builds and some mixed precision CPU configurations.
+* Many improvements to cmake configuration for faster builds, e.g. [\#2389](https://github.com/QMCPACK/qmcpack/pull/2389).
+* Ongoing source cleanup and fewer compile-time warnings, e.g. [\#2375](https://github.com/QMCPACK/qmcpack/pull/2375).
+
 ## [3.9.1] - 2020-02-11
 
 ### Notes

CMake/CheckSincos.cmake

@@ -1,21 +1,6 @@
 INCLUDE(${CMAKE_ROOT}/Modules/CheckCXXSourceCompiles.cmake)
 
-SET(SINCOS_INCLUDE cmath)
-
-SET(ENABLE_MASS FALSE CACHE BOOL "ENABLE MASS math libraries for Power architecture")
-# This needs to go before HAVE_SINCOS
-IF(ENABLE_MASS)
-  INCLUDE(CMake/FindIBMMASS.cmake)
-  IF(HAVE_MASS)
-    SET(CMAKE_REQUIRED_INCLUDES ${MASS_INCLUDE_DIRECTORIES} ${CMAKE_REQUIRED_INCLUDES})
-    SET(CMAKE_REQUIRED_LINK_OPTIONS ${MASS_LINKER_FLAGS})
-    SET(CMAKE_REQUIRED_LIBRARIES ${MASS_LIBRARIES})
-  ENDIF(HAVE_MASS)
-ENDIF(ENABLE_MASS)
-
-MESSAGE("CMAKE_REQUIRED_INCLUDES: ${CMAKE_REQUIRED_INCLUDES}")
-MESSAGE("CMAKE_REQUIRED_LINK_OPTIONS: ${CMAKE_REQUIRED_LINK_OPTIONS}")
-MESSAGE("CMAKE_REQUIRED_LIBRARIES: ${CMAKE_REQUIRED_LIBRARIES}")
+SET(CMAKE_REQUIRED_LIBRARIES Math::scalar_vector_functions)
 
 SET( SINCOS_TEST_SRC
   "#include \"${SINCOS_INCLUDE}\"

CMake/ClangCompilers.cmake

@@ -10,11 +10,17 @@ SET(CMAKE_C_FLAGS     "${CMAKE_C_FLAGS} -std=c99")
 # Enable OpenMP
 IF(QMC_OMP)
   SET(ENABLE_OPENMP 1)
-  SET(CMAKE_C_FLAGS     "${CMAKE_C_FLAGS} -fopenmp")
   IF(ENABLE_OFFLOAD)
     SET(OFFLOAD_TARGET "nvptx64-nvidia-cuda" CACHE STRING "Offload target architecture")
-    SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fopenmp -fopenmp-targets=${OFFLOAD_TARGET}")
+    IF(OFFLOAD_TARGET MATCHES "spir64")
+      SET(OMP_FLAG "-fiopenmp")
+    ELSE(OFFLOAD_TARGET MATCHES "spir64")
+      SET(OMP_FLAG "-fopenmp")
+    ENDIF(OFFLOAD_TARGET MATCHES "spir64")
+    SET(CMAKE_C_FLAGS     "${CMAKE_C_FLAGS} ${OMP_FLAG}")
+    SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OMP_FLAG} -fopenmp-targets=${OFFLOAD_TARGET}")
   ELSE()
+    SET(CMAKE_C_FLAGS     "${CMAKE_C_FLAGS} -fopenmp")
     SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fopenmp")
   ENDIF()
 ENDIF(QMC_OMP)

CMake/FindFFTW.cmake

@@ -20,6 +20,11 @@ IF(FFTW_INCLUDE_DIR AND FFTW_LIBRARIES)
   MESSAGE(STATUS "FFTW_INCLUDE_DIR=${FFTW_INCLUDE_DIR}")
   MESSAGE(STATUS "FFTW_LIBRARIES=${FFTW_LIBRARIES}")
   SET(FFTW_FOUND TRUE)
+  #create FFTW3 target
+  ADD_LIBRARY(Math::FFTW3 INTERFACE IMPORTED)
+  SET_TARGET_PROPERTIES(Math::FFTW3 PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${FFTW_INCLUDE_DIR}"
+                                               INTERFACE_COMPILE_DEFINITIONS "HAVE_LIBFFTW"
+                                               INTERFACE_LINK_LIBRARIES "${FFTW_LIBRARIES}")
 ENDIF()
 
 MARK_AS_ADVANCED(

CMake/FindIBMMASS.cmake

@@ -7,9 +7,9 @@ set(SUFFIXES include)
 find_path(MASS_INCLUDE_DIRECTORIES name "mass.h" HINTS ${MASS_ROOT}
   PATH_SUFFIXES ${SUFFIXES})
 if (NOT MASS_INCLUDE_DIRECTORIES)
-  message(FATAL_ERROR "MASS_INCLUDE_DIRECTORIES not set. \"mass.h\" not found in MASS_ROOT/(${SUFFIXES})")
+  MESSAGE(FATAL_ERROR "MASS_INCLUDE_DIRECTORIES not set. \"mass.h\" not found in MASS_ROOT/(${SUFFIXES})")
 endif (NOT MASS_INCLUDE_DIRECTORIES)
-message("MASS_INCLUDE_DIRECTORIES: ${MASS_INCLUDE_DIRECTORIES}")
+MESSAGE(STATUS "MASS_INCLUDE_DIRECTORIES: ${MASS_INCLUDE_DIRECTORIES}")
 
   # Finding and setting the MASS_LINK_DIRECTORIES
   # the directory organization varies with platform and targets
@@ -19,10 +19,10 @@ set(SUFFIXES lib lib64)
 find_path(MASS_LINK_DIRECTORIES name "${MASS_FIND_LIB}" HINTS ${MASS_ROOT}
   PATH_SUFFIXES ${SUFFIXES})
 if (NOT MASS_LINK_DIRECTORIES)
-  message(FATAL_ERROR "MASS_LINK_DIRECTORIES not set. ${MASS_FIND_LIB} "
+  MESSAGE(FATAL_ERROR "MASS_LINK_DIRECTORIES not set. ${MASS_FIND_LIB} "
     "not found in MASS_ROOT/(${SUFFIXES})")
 endif (NOT MASS_LINK_DIRECTORIES)
-message("MASS_LINK_DIRECTORIES: ${MASS_LINK_DIRECTORIES}")
+MESSAGE(STATUS "MASS_LINK_DIRECTORIES: ${MASS_LINK_DIRECTORIES}")
 
 set(MASS_LINKER_FLAGS -L${MASS_LINK_DIRECTORIES} -Wl,-rpath,${MASS_LINK_DIRECTORIES})
 set(MASS_LIBRARIES "-lmass -lmassv")
@@ -45,6 +45,7 @@ for( int i = 0; i < in_size; ++i)
 vlog10(resultv, inputv, &in_size);
 }
 ")
+
 try_compile(HAVE_MASS ${CMAKE_BINARY_DIR}
   ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src_mass.cxx
   CMAKE_FLAGS
@@ -58,17 +59,17 @@ if ( NOT HAVE_MASS )
 endif ( NOT HAVE_MASS )
 
 IF ( HAVE_MASS )
-  SET( MASS_FOUND 1 )
-  SET( MASS_FLAGS ${MASS_COMPILE_DEFINITIONS} )
-  include_directories( ${MASS_INCLUDE_DIRECTORIES} )
-  set( HAVE_VECTOR_MATH 1 )
-  set( HAVE_MASSV 1 )
-  set( SINCOS_INCLUDE mass.h )
+  SET( MASS_FOUND TRUE )
+  SET( HAVE_MASSV TRUE )
   MESSAGE(STATUS "MASS found: HAVE_MASS=${HAVE_MASS}, HAVE_MASSV=${HAVE_MASSV}")
+
+  #create scalar_vector_functions target
+  ADD_LIBRARY(Math::scalar_vector_functions INTERFACE IMPORTED)
+  SET_TARGET_PROPERTIES(Math::scalar_vector_functions PROPERTIES INTERFACE_COMPILE_DEFINITIONS "HAVE_MASS;HAVE_MASSV"
+                                                                 INTERFACE_INCLUDE_DIRECTORIES "${MASS_INCLUDE_DIRECTORIES}"
+                                                                 INTERFACE_LINK_LIBRARIES "${MASS_LINKER_FLAGS} ${MASS_LIBRARIES}")
+  set( SINCOS_INCLUDE mass.h )
 ELSE( HAVE_MASS )
-  SET( MASS_FOUND 0 )
-  SET( MASS_FLAGS )
-  SET( MASS_LIBRARIES )
-  SET( MASS_LINKER_FLAGS )
-  MESSAGE("MASS not found")
+  SET( MASS_FOUND FALSE )
+  MESSAGE(STATUS "MASS not found")
 ENDIF( HAVE_MASS )

CMake/FindMKL.cmake

@@ -4,81 +4,89 @@ INCLUDE( CheckCXXSourceCompiles )
 
 MESSAGE(STATUS "Looking for Intel MKL libraries")
 
-# Extremely Basic Support of common mkl module environment variables
-# or -DMKLROOT/-DMKL_HOME instead of preferred -DMKL_ROOT
-# Some Linux distributions (Ubuntu >= 18.10) provide MKL
-# headers in /usr/include/mkl, define MKL_ROOT but not used for library searching.
-if (NOT MKL_ROOT)
-  # Finding and setting the MKL_INCLUDE_DIRECTORIES
-  find_path(MKL_INCLUDE_DIRECTORIES "mkl.h"
-    HINTS ${MKLROOT} ${MKL_HOME} $ENV{MKLROOT} $ENV{MKL_ROOT} $ENV{MKL_HOME}
-    PATH_SUFFIXES include mkl)
-  string(REPLACE "/include" "" MKL_ROOT ${MKL_INCLUDE_DIRECTORIES})
-else (NOT MKL_ROOT)
-  # Finding and setting the MKL_INCLUDE_DIRECTORIES
-  set(SUFFIXES include)
-  find_path(MKL_INCLUDE_DIRECTORIES "mkl.h" HINTS ${MKL_ROOT}
-    PATH_SUFFIXES ${SUFFIXES})
-  if (NOT MKL_INCLUDE_DIRECTORIES)
+IF(DEFINED MKL_ROOT)
+  # Finding and setting the MKL_INCLUDE_DIRECTORIES based on explicit MKL_ROOT
+  SET(SUFFIXES include)
+  FIND_PATH(MKL_INCLUDE_DIRECTORIES "mkl.h" HINTS ${MKL_ROOT}
+    PATH_SUFFIXES ${SUFFIXES} NO_CMAKE_SYSTEM_PATH)
+  IF(NOT MKL_INCLUDE_DIRECTORIES)
     message(FATAL_ERROR "MKL_INCLUDE_DIRECTORIES not set. \"mkl.h\" not found in MKL_ROOT/(${SUFFIXES})")
-  endif ()
-endif (NOT MKL_ROOT)
+  ENDIF ()
+ELSE(DEFINED MKL_ROOT)
+  # Finding and setting the MKL_INCLUDE_DIRECTORIES based on MKLROOT, MKL_HOME, $ENV{MKLROOT}, $ENV{MKL_ROOT}, $ENV{MKL_HOME}
+  # Extremely Basic Support of common mkl module environment variables
+  # or -DMKLROOT/-DMKL_HOME instead of preferred -DMKL_ROOT
+  FIND_PATH(MKL_INCLUDE_DIRECTORIES "mkl.h"
+    HINTS ${MKLROOT} ${MKL_HOME} $ENV{MKLROOT} $ENV{MKL_ROOT} $ENV{MKL_HOME}
+    PATH_SUFFIXES include NO_CMAKE_SYSTEM_PATH)
+  IF(MKL_INCLUDE_DIRECTORIES)
+    STRING(REPLACE "/include" "" MKL_ROOT ${MKL_INCLUDE_DIRECTORIES})
+  ELSE(MKL_INCLUDE_DIRECTORIES)
+    # Finding MKL headers in the system
+    FIND_PATH(MKL_INCLUDE_DIRECTORIES "mkl.h" PATH_SUFFIXES mkl)
+  ENDIF(MKL_INCLUDE_DIRECTORIES)
+ENDIF(DEFINED MKL_ROOT)
 
-if (NOT MKL_ROOT)
-  if (CMAKE_CXX_COMPILER_ID MATCHES "Intel")
-    message(FATAL_ERROR "Intel's standard compilervar.sh sets the env variable MKLROOT.\n"
+IF(MKL_INCLUDE_DIRECTORIES)
+  MESSAGE("MKL_INCLUDE_DIRECTORIES: ${MKL_INCLUDE_DIRECTORIES}")
+ELSE(MKL_INCLUDE_DIRECTORIES)
+  IF(CMAKE_CXX_COMPILER_ID MATCHES "Intel")
+    MESSAGE(FATAL_ERROR "Intel's standard compilervar.sh sets the env variable MKLROOT.\n"
             "If you are invoking icc without the customary environment\n"
             "you must set the the environment variable or pass cmake MKL_ROOT.")
-  else(CMAKE_CXX_COMPILER_ID MATCHES "Intel")
-    message (FATAL_ERROR "ENABLE_MKL is TRUE and mkl directory not found. Set MKL_ROOT." )
-  endif(CMAKE_CXX_COMPILER_ID MATCHES "Intel")
-endif (NOT MKL_ROOT)
-
-message("MKL_INCLUDE_DIRECTORIES: ${MKL_INCLUDE_DIRECTORIES}")
+  ELSE(CMAKE_CXX_COMPILER_ID MATCHES "Intel")
+    MESSAGE(FATAL_ERROR "ENABLE_MKL is TRUE and mkl directory not found. Set MKL_ROOT." )
+  ENDIF(CMAKE_CXX_COMPILER_ID MATCHES "Intel")
+ENDIF(MKL_INCLUDE_DIRECTORIES)
 
-if ( NOT CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
+IF( NOT CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
   # Finding and setting the MKL_LINK_DIRECTORIES
   # the directory organization varies with platform and targets
   # these suffixes are not exhaustive
-  set(MKL_FIND_LIB "libmkl_intel_lp64${CMAKE_SHARED_LIBRARY_SUFFIX}")
-  set(SUFFIXES lib lib/intel64)
-  find_library(MKL_LINK_DIRECTORIES "${MKL_FIND_LIB}" HINTS ${MKL_ROOT}
-    PATH_SUFFIXES ${SUFFIXES})
-  if (NOT MKL_LINK_DIRECTORIES)
-    message(FATAL_ERROR "MKL_LINK_DIRECTORIES not set. ${MKL_FIND_LIB} "
-      "not found in MKL_ROOT/(${SUFFIXES})")
-  endif ()
-  string(REPLACE "/${MKL_FIND_LIB}" "" MKL_LINK_DIRECTORIES ${MKL_LINK_DIRECTORIES})
-  message("MKL_LINK_DIRECTORIES: ${MKL_LINK_DIRECTORIES}")
-  set(MKL_LINKER_FLAGS "-L${MKL_LINK_DIRECTORIES} -Wl,-rpath,${MKL_LINK_DIRECTORIES}")
-  set(MKL_LIBRARIES "-lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl")
-else ( NOT CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
+  SET(MKL_FIND_LIB "libmkl_intel_lp64${CMAKE_SHARED_LIBRARY_SUFFIX}")
+  SET(SUFFIXES lib lib/intel64)
+  FIND_PATH(MKL_LINK_DIRECTORIES "${MKL_FIND_LIB}" HINTS ${MKL_ROOT}
+    PATH_SUFFIXES ${SUFFIXES} NO_CMAKE_SYSTEM_PATH)
+  IF(MKL_LINK_DIRECTORIES)
+    MESSAGE("MKL_LINK_DIRECTORIES: ${MKL_LINK_DIRECTORIES}")
+    set(MKL_LINKER_FLAGS "-L${MKL_LINK_DIRECTORIES} -Wl,-rpath,${MKL_LINK_DIRECTORIES}")
+  ELSE(MKL_LINK_DIRECTORIES)
+    FIND_LIBRARY(MKL_SYSTEM_LIBRARIES "${MKL_FIND_LIB}")
+    IF(MKL_SYSTEM_LIBRARIES)
+      MESSAGE("MKL provided by the system. Leave MKL_LINK_DIRECTORIES unset.")
+    ENDIF()
+  ENDIF(MKL_LINK_DIRECTORIES)
+  IF (NOT MKL_LINK_DIRECTORIES AND NOT MKL_SYSTEM_LIBRARIES)
+    MESSAGE(FATAL_ERROR "${MKL_FIND_LIB} found neither in MKL_ROOT/(${SUFFIXES}) nor on system library paths.")
+  ENDIF ()
+  SET(MKL_LIBRARIES "-lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl")
+ELSE ( NOT CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
   # this takes away link control for intel but is convenient
   # perhaps we should consider dropping it since it will more or less
   # unify the MKL setup.
   # Note -mkl implicitly includes that icc's mkl/include
-  set(MKL_COMPILE_DEFINITIONS "-mkl")
-endif (NOT CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
+  SET(MKL_COMPILE_DEFINITIONS "-mkl")
+ENDIF (NOT CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
 
 # Check for mkl.h
 FILE( WRITE "${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src_mkl.cxx"
   "#include <iostream>\n #include <mkl.h>\n int main() { return 0; }\n" )
-try_compile(HAVE_MKL ${CMAKE_BINARY_DIR}
+TRY_COMPILE(HAVE_MKL ${CMAKE_BINARY_DIR}
   ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src_mkl.cxx
   CMAKE_FLAGS
   "-DINCLUDE_DIRECTORIES=${MKL_INCLUDE_DIRECTORIES} "
   "-DLINK_DIRECTORIES=${MKL_LINK_DIRECTORIES}"
   LINK_LIBRARIES "${MKL_LIBRARIES}"
   COMPILE_DEFINITIONS "${MKL_COMPILE_DEFINITIONS}"
   OUTPUT_VARIABLE MKL_OUT)
-if ( NOT HAVE_MKL )
+IF( NOT HAVE_MKL )
   MESSAGE( "${MKL_OUT}" )
-endif ( NOT HAVE_MKL )
+ENDIF( NOT HAVE_MKL )
 
 # Check for mkl_vml_functions.h
 FILE( WRITE "${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src_mkl_vml.cxx"
   "#include <iostream>\n #include <mkl_vml_functions.h>\n int main() { return 0; }\n" )
-try_compile(HAVE_MKL_VML ${CMAKE_BINARY_DIR}
+TRY_COMPILE(HAVE_MKL_VML ${CMAKE_BINARY_DIR}
   ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src_mkl_vml.cxx
   CMAKE_FLAGS
   "-DINCLUDE_DIRECTORIES=${MKL_INCLUDE_DIRECTORIES} "
@@ -87,34 +95,65 @@ try_compile(HAVE_MKL_VML ${CMAKE_BINARY_DIR}
   OUTPUT_VARIABLE MKL_OUT)
 
 # Check for fftw3
-find_path(MKL_FFTW3 "fftw3.h"
+FIND_PATH(MKL_FFTW3 "fftw3.h"
   HINTS ${MKL_INCLUDE_DIRECTORIES}
   PATH_SUFFIXES fftw)
-if(MKL_FFTW3)
-  list(APPEND MKL_INCLUDE_DIRECTORIES ${MKL_FFTW3})
+IF(MKL_FFTW3)
   FILE( WRITE "${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src_mkl_fftw3.cxx"
     "#include <iostream>\n #include <fftw3.h>\n int main() { return 0; }\n" )
-  try_compile(HAVE_MKL_FFTW3 ${CMAKE_BINARY_DIR}
+  TRY_COMPILE(HAVE_MKL_FFTW3 ${CMAKE_BINARY_DIR}
     ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src_mkl_fftw3.cxx
     CMAKE_FLAGS
-    "-DINCLUDE_DIRECTORIES=${MKL_INCLUDE_DIRECTORIES} "
+    "-DINCLUDE_DIRECTORIES=${MKL_FFTW3} "
     "-DLINK_DIRECTORIES=${MKL_LINK_DIRECTORIES}"
     LINK_LIBRARIES "${MKL_LIBRARIES}"
     COMPILE_DEFINITIONS "${MKL_COMPILE_DEFINITIONS}"
     OUTPUT_VARIABLE MKL_OUT)
-else(MKL_FFTW3)
+ELSE(MKL_FFTW3)
   UNSET(HAVE_MKL_FFTW3)
-endif(MKL_FFTW3)
+ENDIF(MKL_FFTW3)
 
 IF ( HAVE_MKL )
-  SET( MKL_FOUND 1 )
-  SET( MKL_FLAGS ${MKL_COMPILE_DEFINITIONS} )
-  include_directories( ${MKL_INCLUDE_DIRECTORIES} )
+  SET( MKL_FOUND TRUE )
   MESSAGE(STATUS "MKL found: HAVE_MKL=${HAVE_MKL}, HAVE_MKL_VML=${HAVE_MKL_VML}, HAVE_MKL_FFTW3=${HAVE_MKL_FFTW3}")
+
+  #create BLAS_LAPACK target
+  ADD_LIBRARY(Math::BLAS_LAPACK INTERFACE IMPORTED)
+  SET_TARGET_PROPERTIES(Math::BLAS_LAPACK PROPERTIES INTERFACE_COMPILE_DEFINITIONS "HAVE_MKL")
+  IF (NOT CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
+    SET_TARGET_PROPERTIES(Math::BLAS_LAPACK PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${MKL_INCLUDE_DIRECTORIES}"
+                                                       INTERFACE_LINK_LIBRARIES "${MKL_LINKER_FLAGS};${MKL_LIBRARIES}")
+  ELSE (NOT CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
+    SET_TARGET_PROPERTIES(Math::BLAS_LAPACK PROPERTIES INTERFACE_COMPILE_OPTIONS "-mkl"
+                                                       INTERFACE_LINK_LIBRARIES "-mkl")
+  ENDIF (NOT CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
+
+  IF( HAVE_MKL_VML )
+    #create scalar_vector_functions target
+    ADD_LIBRARY(Math::scalar_vector_functions INTERFACE IMPORTED)
+    SET_TARGET_PROPERTIES(Math::scalar_vector_functions PROPERTIES INTERFACE_COMPILE_DEFINITIONS "HAVE_MKL;HAVE_MKL_VML")
+    IF (NOT CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
+      SET_TARGET_PROPERTIES(Math::scalar_vector_functions PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${MKL_INCLUDE_DIRECTORIES}"
+                                                                     INTERFACE_LINK_LIBRARIES "${MKL_LINKER_FLAGS};${MKL_LIBRARIES}")
+    ELSE (NOT CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
+      SET_TARGET_PROPERTIES(Math::scalar_vector_functions PROPERTIES INTERFACE_COMPILE_OPTIONS "-mkl"
+                                                                     INTERFACE_LINK_LIBRARIES "-mkl")
+    ENDIF (NOT CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
+  ENDIF( HAVE_MKL_VML )
+
+  IF( HAVE_MKL_FFTW3 )
+    #create FFTW3 target
+    ADD_LIBRARY(Math::FFTW3 INTERFACE IMPORTED)
+    SET_TARGET_PROPERTIES(Math::FFTW3 PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${MKL_FFTW3}"
+                                                 INTERFACE_COMPILE_DEFINITIONS "HAVE_MKL;HAVE_LIBFFTW")
+    IF (NOT CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
+      SET_TARGET_PROPERTIES(Math::FFTW3 PROPERTIES INTERFACE_LINK_LIBRARIES "${MKL_LINKER_FLAGS};${MKL_LIBRARIES}")
+    ELSE (NOT CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
+      SET_TARGET_PROPERTIES(Math::FFTW3 PROPERTIES INTERFACE_COMPILE_OPTIONS "-mkl"
+                                                   INTERFACE_LINK_LIBRARIES "-mkl")
+    ENDIF (NOT CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
+  ENDIF( HAVE_MKL_FFTW3 )
 ELSE( HAVE_MKL )
-  SET( MKL_FOUND 0 )
-  SET( MKL_FLAGS )
-  SET( MKL_LIBRARIES )
-  SET( MKL_LINKER_FLAGS )
-  MESSAGE("MKL not found")
+  SET( MKL_FOUND FALSE )
+  MESSAGE(STATUS "MKL not found")
 ENDIF( HAVE_MKL )