Merge branch 'develop' into one-WaveFunction

QMCPACK · May 14, 2018 · c86195d · c86195d
2 parents bc8faa7 + a9aafcb
commit c86195d
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Showing 11 changed files with 163 additions and 481 deletions.
diff --git a/CMake/ClangCompilers.cmake b/CMake/ClangCompilers.cmake
@@ -4,34 +4,26 @@ IF ( CMAKE_CXX_COMPILER_VERSION VERSION_LESS 3.3 )
   MESSAGE(FATAL_ERROR "Requires clang 3.3 or higher ")
 ENDIF()
 
-# Set the std
-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")
   SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fopenmp")
 ENDIF(QMC_OMP)
 
 # Set clang specfic flags (which we always want)
 ADD_DEFINITIONS( -Drestrict=__restrict__ )
 
-SET(CMAKE_C_FLAGS     "${CMAKE_C_FLAGS} -fomit-frame-pointer -fstrict-aliasing")
 SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fomit-frame-pointer -fstrict-aliasing -D__forceinline=inline")
 SET( HAVE_POSIX_MEMALIGN 0 )    # Clang doesn't support -malign-double
 
 # Suppress compile warnings
-SET(CMAKE_C_FLAGS     "${CMAKE_C_FLAGS} -Wno-deprecated -Wno-unused-value")
 SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wno-deprecated -Wno-unused-value")
 IF ( CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 3.8 )
   SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wno-undefined-var-template")
 ENDIF()
 
 # Set extra optimization specific flags
-SET( CMAKE_C_FLAGS_RELEASE     "${CMAKE_C_FLAGS_RELEASE} -ffast-math" )
 SET( CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_RELEASE} -ffast-math" )
-SET( CMAKE_C_FLAGS_RELWITHDEBINFO     "${CMAKE_C_FLAGS_RELWITHDEBINFO} -ffast-math" )
 SET( CMAKE_CXX_FLAGS_RELWITHDEBINFO "${CMAKE_CXX_FLAGS_RELWITHDEBINFO} -ffast-math" )
 
 #--------------------------------------
@@ -40,17 +32,11 @@ SET( CMAKE_CXX_FLAGS_RELWITHDEBINFO "${CMAKE_CXX_FLAGS_RELWITHDEBINFO} -ffast-ma
 IF((NOT $ENV{CRAYPE_VERSION} MATCHES ".") AND (NOT CMAKE_SYSTEM_PROCESSOR MATCHES "ppc64"))
 
 #check if the user has already specified -march=XXXX option for cross-compiling.
-if(CMAKE_CXX_FLAGS MATCHES "-march=" OR CMAKE_C_FLAGS MATCHES "-march=")
-  # make sure that the user specifies -march= for both CMAKE_CXX_FLAGS and CMAKE_C_FLAGS.
-  if(CMAKE_CXX_FLAGS MATCHES "-march=" AND CMAKE_C_FLAGS MATCHES "-march=")
-  else() #(CMAKE_CXX_FLAGS MATCHES "-march=" AND CMAKE_C_FLAGS MATCHES "-march=")
-    MESSAGE(FATAL_ERROR "if -march=ARCH is specified by the user, it should be added in both CMAKE_CXX_FLAGS and CMAKE_C_FLAGS!")
-  endif() #(CMAKE_CXX_FLAGS MATCHES "-march=" AND CMAKE_C_FLAGS MATCHES "-march=")
-else() #(CMAKE_CXX_FLAGS MATCHES "-march=" OR CMAKE_C_FLAGS MATCHES "-march=")
+if(CMAKE_CXX_FLAGS MATCHES "-march=")
+else() #(CMAKE_CXX_FLAGS MATCHES "-march=")
   # use -march=native
-  SET(CMAKE_C_FLAGS     "${CMAKE_C_FLAGS} -march=native")
   SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -march=native")
-endif() #(CMAKE_CXX_FLAGS MATCHES "-march=" OR CMAKE_C_FLAGS MATCHES "-march=")
+endif() #(CMAKE_CXX_FLAGS MATCHES "-march=")
 
 ENDIF((NOT $ENV{CRAYPE_VERSION} MATCHES ".") AND (NOT CMAKE_SYSTEM_PROCESSOR MATCHES "ppc64"))
 
@@ -63,7 +49,6 @@ ENDIF(QMC_BUILD_STATIC)
 IF (ENABLE_GCOV)
   SET(GCOV_COVERAGE TRUE)
   SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage")
-  SET(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} --coverage")
   SET(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} --coverage")
   SET(CMAKE_SHARED_LINKER_FLAGS "${CMAKE_SHARED_LINKER_FLAGS} --coverage")
 ENDIF(ENABLE_GCOV)

diff --git a/CMake/FindFFTW.cmake b/CMake/FindFFTW.cmake
diff --git a/CMake/FindLibxml2QMC.cmake b/CMake/FindLibxml2QMC.cmake
diff --git a/CMake/FindMKL.cmake b/CMake/FindMKL.cmake
@@ -2,42 +2,85 @@
 # This needs a lot of work to make it robust
 INCLUDE( CheckCXXSourceCompiles )
 
+if ( NOT CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
+  # Extremely Basic Support of common mkl module environment variables
+  # or -DMKLROOT/-DMKL_HOME instead of prefered -DMKL_ROOT
+  if (NOT MKL_ROOT)
+    find_path(MKL_ROOT "mkl.h"
+      HINTS ${MKLROOT} ${MKL_HOME} $ENV{MKLROOT} $ENV{MKL_ROOT} $ENV{MKL_HOME}
+      PATH_SUFFIXES include)
+    string(REPLACE "/include" "" MKL_ROOT ${MKL_ROOT})
+  endif (NOT MKL_ROOT)
+  if (NOT MKL_ROOT)
+    message (FATAL_ERROR "ENABLE_MKL is TRUE and mkl not found. Set MKL_ROOT." )
+  endif (NOT MKL_ROOT)
+
+  # Finding and setting the MKL_LINK_DIRECTORIES
+  # the directory organization varies with platform and targets
+  # these suffixes are not exhaustive
+  set(MKL_FIND_LIB "libmkl_intel_lp64${CMAKE_SHARED_LIBRARY_SUFFIX}")
+  set(SUFFIXES lib lib/intel64)
+  find_path(MKL_LINK_DIRECTORIES name "${MKL_FIND_LIB}" HINTS ${MKL_ROOT}
+    PATH_SUFFIXES ${SUFFIXES})
+  if (MKL_LINK_DIRECTORIES-NOTFOUND)
+    message(FATAL_ERROR "MKL_LINK_DIRECTORIES not set. ${MKL_FIND_LIB} "
+      "not found in MKL_ROOT/(${SUFFIXES})")
+  endif (MKL_LINK_DIRECTORIES-NOTFOUND)
+  message("MKL_LINK_DIRECTORIES: ${MKL_LINK_DIRECTORIES}")
+
+  # Finding and setting the MKL_INCLUDE_DIRECTORIES
+  set(SUFFIXES include)
+  find_path(MKL_INCLUDE_DIRECTORIES name "mkl.h" HINTS ${MKL_ROOT}
+    PATH_SUFFIXES ${SUFFIXES})
+  if (MKL_INCLUDE_DIRECTORIES-NOTFOUND)
+    message(FATAL_ERROR "MKL_INCLUDE_DIRECTORIES not set. \"mkl.h\" not found in MKL_ROOT/(${SUFFIXES})")
+  endif (MKL_INCLUDE_DIRECTORIES-NOTFOUND)
+  message("MKL_INCLUDE_DIRECTORIES: ${MKL_INCLUDE_DIRECTORIES}")
+
+  set(MKL_LINKER_FLAGS "-L${MKL_LINK_DIRECTORIES} -Wl,-rpath,${MKL_LINK_DIRECTORIES}")
+  set(MKL_FLAGS "-I${MKL_INCLUDE_DIRECTORIES}")
+  set(MKL_LIBRARIES "-lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl")
+else ( NOT CMAKE_CXX_COMPILER_ID MATCHES "Intel" )
+  # this takes away build control for intel but is convenient
+  set(MKL_FLAGS "-mkl")
+  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" )
+  "#include <iostream>\n #include <mkl.h>\n int main() { return 0; }\n" )
 try_compile(HAVE_MKL ${CMAKE_BINARY_DIR}
-      ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src_mkl.cxx
-      COMPILE_DEFINITIONS "-mkl" )
+  ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src_mkl.cxx
+  CMAKE_FLAGS ${MKL_FLAGS}
+  "-DINCLUDE_DIRECTORIES=${MKL_INCLUDE_DIRECTORIES} "
+  "-DLINK_DIRECTORIES=${MKL_LINK_DIRECTORIES}"
+  LINK_LIBRARIES "${MKL_LIBRARIES}"
+  COMPILE_DEFINITIONS "${MKL_COMPILE_DEFINITIONS}"
+  OUTPUT_VARIABLE MKL_OUT)
+
+if ( NOT HAVE_MKL )
+  MESSAGE( "${MKL_OUT}" )
+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" )
+  "#include <iostream>\n #include <mkl_vml_functions.h>\n int main() { return 0; }\n" )
 try_compile(HAVE_MKL_VML ${CMAKE_BINARY_DIR}
-      ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src_mkl_vml.cxx
-      COMPILE_DEFINITIONS "-mkl" )
-
-# Check for fftw3
-FILE( WRITE "${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src_mkl_fftw3.cxx"
-    "#include <iostream>\n #include <fftw/fftw3.h>\n int main() { return 0; }\n" )
-try_compile(HAVE_MKL_FFTW3 ${CMAKE_BINARY_DIR}
-      ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src_mkl_fftw3.cxx
-      COMPILE_DEFINITIONS "-mkl" )
+  ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/src_mkl_vml.cxx
+  CMAKE_FLAGS ${MKL_FLAGS}
+  "-DINCLUDE_DIRECTORIES=${MKL_INCLUDE_DIRECTORIES} "
+  "-DLINK_DIRECTORIES=${MKL_LINK_DIRECTORIES}"
+  COMPILE_DEFINITIONS "${MKL_COMPILE_DEFINITIONS}"
+  OUTPUT_VARIABLE MKL_OUT)
 
 IF ( HAVE_MKL )
-    SET( MKL_FOUND 1 )
-    SET( MKL_FLAGS -mkl )
-    SET( MKL_LIBRARIES )
-    SET( MKL_LINKER_FLAGS -mkl )
-    IF ( HAVE_MKL_FFTW3 )
-        FILE(WRITE "${CMAKE_CURRENT_BINARY_DIR}/include/fftw3.h" "#include <fftw/fftw3.h>\n" )
-        INCLUDE_DIRECTORIES( "${CMAKE_CURRENT_BINARY_DIR}/include" )
-    ENDIF()
-    MESSAGE(STATUS "MKL found: HAVE_MKL=${HAVE_MKL}, HAVE_MKL_VML=${HAVE_MKL_VML}, HAVE_MKL_FFTW3=${HAVE_MKL_FFTW3}")
-ELSE()
-    SET( MKL_FOUND 0 )
-    SET( MKL_FLAGS )
-    SET( MKL_LIBRARIES )
-    SET( MKL_LINKER_FLAGS )
-    MESSAGE(STATUS "MKL not found")
-ENDIF()
-
+  SET( MKL_FOUND 1 )
+  SET( MKL_FLAGS ${MKL_FLAGS} )
+  MESSAGE(STATUS "MKL found: HAVE_MKL=${HAVE_MKL}, HAVE_MKL_VML=${HAVE_MKL_VML}")
+ELSE( HAVE_MKL )
+  SET( MKL_FOUND 0 )
+  SET( MKL_FLAGS )
+  SET( MKL_LIBRARIES )
+  SET( MKL_LINKER_FLAGS )
+  MESSAGE("MKL not found")
+ENDIF( HAVE_MKL )
diff --git a/CMake/GNUCompilers.cmake b/CMake/GNUCompilers.cmake
@@ -3,30 +3,22 @@ IF ( CMAKE_CXX_COMPILER_VERSION VERSION_LESS 4.8 )
 MESSAGE(FATAL_ERROR "Requires gcc 4.8 or higher ")
 ENDIF()
 
-# Set the std
-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")
   SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fopenmp")
 ENDIF(QMC_OMP)
 
 # Set gnu specfic flags (which we always want)
 ADD_DEFINITIONS( -Drestrict=__restrict__ )
 
-SET(CMAKE_C_FLAGS     "${CMAKE_C_FLAGS} -fomit-frame-pointer -finline-limit=1000 -fstrict-aliasing -funroll-all-loops")
 SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fomit-frame-pointer -finline-limit=1000 -fstrict-aliasing -funroll-all-loops -D__forceinline=inline")
 
 # Suppress compile warnings
-SET(CMAKE_C_FLAGS     "${CMAKE_C_FLAGS} -Wno-deprecated")
 SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wno-deprecated")
 
 # Set extra optimization specific flags
-SET( CMAKE_C_FLAGS_RELEASE     "${CMAKE_C_FLAGS_RELEASE} -ffast-math" )
 SET( CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_RELEASE} -ffast-math" )
-SET( CMAKE_C_FLAGS_RELWITHDEBINFO     "${CMAKE_C_FLAGS_RELWITHDEBINFO} -ffast-math" )
 SET( CMAKE_CXX_FLAGS_RELWITHDEBINFO "${CMAKE_CXX_FLAGS_RELWITHDEBINFO} -ffast-math" )
 
 #--------------------------------------
@@ -35,17 +27,11 @@ SET( CMAKE_CXX_FLAGS_RELWITHDEBINFO "${CMAKE_CXX_FLAGS_RELWITHDEBINFO} -ffast-ma
 IF((NOT $ENV{CRAYPE_VERSION} MATCHES ".") AND (NOT CMAKE_SYSTEM_PROCESSOR MATCHES "ppc64"))
 
 #check if the user has already specified -march=XXXX option for cross-compiling.
-if(CMAKE_CXX_FLAGS MATCHES "-march=" OR CMAKE_C_FLAGS MATCHES "-march=")
-  # make sure that the user specifies -march= for both CMAKE_CXX_FLAGS and CMAKE_C_FLAGS.
-  if(CMAKE_CXX_FLAGS MATCHES "-march=" AND CMAKE_C_FLAGS MATCHES "-march=")
-  else() #(CMAKE_CXX_FLAGS MATCHES "-march=" AND CMAKE_C_FLAGS MATCHES "-march=")
-    MESSAGE(FATAL_ERROR "if -march=ARCH is specified by the user, it should be added in both CMAKE_CXX_FLAGS and CMAKE_C_FLAGS!")
-  endif() #(CMAKE_CXX_FLAGS MATCHES "-march=" AND CMAKE_C_FLAGS MATCHES "-march=")
-else() #(CMAKE_CXX_FLAGS MATCHES "-march=" OR CMAKE_C_FLAGS MATCHES "-march=")
+if(CMAKE_CXX_FLAGS MATCHES "-march=")
+else() #(CMAKE_CXX_FLAGS MATCHES "-march=")
   # use -march=native
-  SET(CMAKE_C_FLAGS     "${CMAKE_C_FLAGS} -march=native")
   SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -march=native")
-endif() #(CMAKE_CXX_FLAGS MATCHES "-march=" OR CMAKE_C_FLAGS MATCHES "-march=")
+endif() #(CMAKE_CXX_FLAGS MATCHES "-march=")
 
 ENDIF((NOT $ENV{CRAYPE_VERSION} MATCHES ".") AND (NOT CMAKE_SYSTEM_PROCESSOR MATCHES "ppc64"))
 
@@ -58,7 +44,6 @@ ENDIF(QMC_BUILD_STATIC)
 IF (ENABLE_GCOV)
   SET(GCOV_SUPPORTED TRUE)
   SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage")
-  SET(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} --coverage")
   SET(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} --coverage")
   SET(CMAKE_SHARED_LINKER_FLAGS "${CMAKE_SHARED_LINKER_FLAGS} --coverage")
 ENDIF(ENABLE_GCOV)

diff --git a/CMake/IBMCompilers.cmake b/CMake/IBMCompilers.cmake
@@ -4,29 +4,21 @@ MESSAGE(STATUS "Power8+ system using xlC/xlc/xlf")
 ADD_DEFINITIONS( -Drestrict=__restrict__ )
 
 # Clean up flags
-
-IF(CMAKE_C_FLAGS MATCHES "-qhalt=e")
-  SET(CMAKE_C_FLAGS "")
-ENDIF()
 IF(CMAKE_CXX_FLAGS MATCHES "-qhalt=e")
   SET(CMAKE_CXX_FLAGS "")
 ENDIF()
 
 SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -D__forceinline=inline")
 
 # Suppress compile warnings
-SET(CMAKE_C_FLAGS   "${CMAKE_C_FLAGS} -Wno-deprecated -Wno-unused-value")
 SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wno-deprecated -Wno-unused-value")
 
 # Set extra optimization specific flags
-SET( CMAKE_C_FLAGS_RELEASE   "-O3 -DNDEBUG" )
 SET( CMAKE_CXX_FLAGS_RELEASE "-O3 -DNDEBUG" )
-SET( CMAKE_C_FLAGS_RELWITHDEBINFO   "-g -O3" )
 SET( CMAKE_CXX_FLAGS_RELWITHDEBINFO "-g -O3" )
 
 # Set language standardards
-SET(CMAKE_C_FLAGS   "${CMAKE_C_FLAGS} -std=gnu11")
-SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -std=gnu++11 -qnoxlcompatmacros")
+SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -qnoxlcompatmacros")
 
 IF(QMC_OMP)
   SET(ENABLE_OPENMP 1)