mirror of https://github.com/QMCPACK/qmcpack.git
Add return value and update cmake file to handle toochain better.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@4107 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jeongnim Kim
parent
2ac59804d1
commit
ee37279bae
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@ -11,8 +11,8 @@ IF(Boost_INCLUDE_DIRS)
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FIND_PATH(BOOST_INCLUDE_DIR boost/config.hpp ${Boost_INCLUDE_DIRS})
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ELSE(Boost_INCLUDE_DIRS)
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SET(TRIAL_PATHS
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$ENV{BOOST_HOME}
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${CMAKE_FIND_ROOT_PATH}
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$ENV{BOOST_HOME}
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/usr/apps/include
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/usr/include
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/opt/include
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211
CMakeLists.txt
211
CMakeLists.txt
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@ -33,11 +33,33 @@ SET(OHMMS_PRECISION double)
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SET(APP_PRECISION double)
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SET(QMC_BUILD_COMPLETE 1 CACHE BOOL "Enable all the packages")
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SET(PRINT_DEBUG 0 CACHE BOOL "Enable/disable debug printing")
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SET(QMC_COMPLEX 0 CACHE INTEGER "Build for complex binary")
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######################################################################
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# enable MPI and OPNEMP if possible
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######################################################################
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SET(QMC_MPI 1 CACHE BOOL "Enable/disable MPI")
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SET(QMC_OMP 1 CACHE BOOL "Enable/disable OpenMP")
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SET(QMC_BITS 64 CACHE INTEGER "Select OS bit")
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SET(QMC_COMPLEX 0 CACHE INTEGER "Build for complex binary")
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SET(PRINT_DEBUG 0 CACHE BOOL "Enable/disable debug printing")
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######################################################################
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# check environment variables
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######################################################################
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IF($ENV{QMC_MPI})
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SET(QMC_MPI $ENV{QMC_MPI})
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MESSAGE("-- Found QMC_MPI=${QMC_MPI}")
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ENDIF($ENV{QMC_MPI})
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IF($ENV{QMC_OMP})
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SET(QMC_OMP $ENV{QMC_OMP})
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MESSAGE("-- Found QMC_OMP=${QMC_OMP}")
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ENDIF($ENV{QMC_OMP})
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IF($ENV{QMC_BITS})
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SET(QMC_BITS $ENV{QMC_BITS})
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MESSAGE("-- Found QMC_BITS=${QMC_BITS}")
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ENDIF($ENV{QMC_BITS})
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IF($ENV{QMC_COMPLEX})
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SET(QMC_COMPLEX $ENV{QMC_COMPLEX})
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MESSAGE("-- Found QMC_COMPLEX=${QMC_COMPLEX}")
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ENDIF($ENV{QMC_COMPLEX})
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######################################################################
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# Standard test
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@ -66,14 +88,6 @@ CHECK_INCLUDE_FILE(sys/time.h HAVE_SYS_TIME_H)
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CHECK_INCLUDE_FILE(sys/types.h HAVE_SYS_TYPES_H)
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CHECK_INCLUDE_FILE(unistd.h HAVE_UNISTD_H)
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SET(HAVE_SSE 0)
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SET(HAVE_SSE2 0)
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SET(HAVE_SSE3 0)
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SET(HAVE_SSSE3 0)
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SET(USE_PREFETCH 0)
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SET(PREFETCH_AHEAD 12)
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SET(HAVE_C_VARARRAYS 1)
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######################################################################
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# Build options
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# QMC_BUILD_STATIC build static/dynamic libraries
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@ -91,25 +105,10 @@ SET(MPIP_PROFILE 0 CACHE BOOL "Build with mpip for mpi profile")
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# QMC_SK_USE_RECURSIVE enable/disable recursive evalaution of SK
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######################################################################
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SET(QMC_SK_USE_RECURSIVE 0)
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IF(NOT $ENV{QMC_SK_RECURSIVE} MATCHES QMC_SK_USE_RECURSIVE)
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IF($ENV{QMC_SK_RECURSIVE})
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MESSAGE("-- SK structure factor uses a recursive algorithm.")
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SET(QMC_SK_USE_RECURSIVE $ENV{QMC_SK_RECURSIVE})
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ENDIF(NOT $ENV{QMC_SK_RECURSIVE} MATCHES QMC_SK_USE_RECURSIVE)
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######################################################################
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# Overwrite with environments if they differ from the set values
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######################################################################
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IF(NOT $ENV{QMC_MPI} MATCHES QMC_MPI)
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SET(QMC_MPI $ENV{QMC_MPI})
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ENDIF(NOT $ENV{QMC_MPI} MATCHES QMC_MPI)
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IF(NOT $ENV{QMC_OMP} MATCHES QMC_OMP)
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SET(QMC_OMP $ENV{QMC_OMP})
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ENDIF(NOT $ENV{QMC_OMP} MATCHES QMC_OMP)
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IF(NOT $ENV{QMC_BITS} MATCHES QMC_BITS)
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SET(QMC_BITS $ENV{QMC_BITS})
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ENDIF(NOT $ENV{QMC_BITS} MATCHES QMC_BITS)
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IF(NOT $ENV{QMC_COMPLEX} MATCHES QMC_COMPLEX)
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SET(QMC_COMPLEX $ENV{QMC_COMPLEX})
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ENDIF(NOT $ENV{QMC_COMPLEX} MATCHES QMC_COMPLEX)
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ENDIF($ENV{QMC_SK_RECURSIVE})
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######################################################################
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# FIXED PARAMETERS for test and legacy reasons
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@ -122,12 +121,9 @@ SET(OHMMS_ORTHO 0)
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######################################################################
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#list of options to determine libraries. First, try to use libraries available
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#FindXYZ.cmake will set the values if successful
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######################################################################
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SET(INTEL_COMPILER 0)
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SET(ENABLE_OPENMP 0)
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SET(ENABLE_PHDF5 0 CACHE BOOL "Enable phdf5 for output")
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SET(HAVE_MPI 0)
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SET(HAVE_OOMPI 0)
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SET(HAVE_LIBXML2 1)
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SET(HAVE_LIBFFTW 0)
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SET(HAVE_LIBXMLPP 0)
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@ -135,16 +131,12 @@ SET(HAVE_LIBHDF5 0)
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SET(HAVE_LIBSPRNG 0)
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SET(HAVE_LIBBLITZ 0)
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SET(HAVE_LIBGSL 0)
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SET(INTEL_COMPILER 0)
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SET(MAC_VECLIB 0)
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SET(ENABLE_GTK_GUI 0)
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SET(HAVE_EINSPLINE 0)
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SET(HAVE_EINSPLINE_EXT 0)
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SET(HAVE_MKL 0)
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SET(HAVE_ACML 0)
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set(ENABLE_TAU_PROFILE 0 CACHE BOOL "Enable tau for profiling")
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SET(TAU_HOME $ENV{TAU_HOME})
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set(TAU_HOME $ENV{TAU_HOME})
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######################################################
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# Directory where customize cmake files reside
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@ -169,85 +161,104 @@ ENDIF(Subversion_FOUND)
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#If the automatic detection does not work, comment out everything
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#upto COMPILER MANUAL SELECTION and use one of the customized cmake file.
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######################################################
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SET(FOUND_CXXENV 0)
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INCLUDE(${CMAKE_ROOT}/Modules/TestCXXAcceptsFlag.cmake)
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INCLUDE(${CMAKE_ROOT}/Modules/CheckCCompilerFlag.cmake)
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IF(QMC_ENV)
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MESSAGE(STATUS "Using tested toolchain by qmcpack developers")
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INCLUDE(${PROJECT_SOURCE_DIR}/config/${QMC_ENV}.cmake)
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ELSE(QMC_ENV)
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######################################################
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# Try to identify CPU identity
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# DO NOT MODIFY BELOW
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# If you like to customize your build, create a toolchain as instructed
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######################################################
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SET(CPU_IDENTITY "generic")
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INCLUDE(${PROJECT_CMAKE}/CheckProcessorID.cmake)
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#------------------------------------
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# On Jaguar use CrayXT.cmake
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#------------------------------------
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IF($ENV{HOST} MATCHES "jaguar")
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MESSAGE(" Working on jaguar. Using CMake/CrayXT.cmake")
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SET(CPU_IDENTITY "barcelona")
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INCLUDE(${PROJECT_CMAKE}/CrayXT.cmake)
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SET(FOUND_CXXENV 1)
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ENDIF($ENV{HOST} MATCHES "jaguar")
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######################################################
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# now set the compiler flags and the macros in src/config.h
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######################################################
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IF(CMAKE_TOOLCHAIN_FILE)
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MESSAGE(STATUS "-- Using ${CMAKE_TOOLCHAIN_FILE} toolchain ")
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ELSE(CMAKE_TOOLCHAIN_FILE)
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#fun begins
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SET(FOUND_CXXENV 0)
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SET(ENABLE_OPENMP 0)
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SET(HAVE_MPI 0)
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SET(INTEL_COMPILER 0)
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SET(HAVE_MKL 0)
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SET(HAVE_ACML 0)
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SET(HAVE_SSE 0)
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SET(HAVE_SSE2 0)
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SET(HAVE_SSE3 0)
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SET(HAVE_SSSE3 0)
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SET(USE_PREFETCH 0)
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SET(PREFETCH_AHEAD 12)
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SET(HAVE_C_VARARRAYS 1)
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#------------------------------------
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# Check if using IBM compilers
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#------------------------------------
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IF($ENV{CXX} MATCHES "xlC")
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INCLUDE(${PROJECT_CMAKE}/IBMCompilers.cmake)
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SET(FOUND_CXXENV 1)
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ENDIF($ENV{CXX} MATCHES "xlC")
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######################################################
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# Try to identify CPU identity
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######################################################
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SET(CPU_IDENTITY "generic")
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INCLUDE(${PROJECT_CMAKE}/CheckProcessorID.cmake)
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#------------------------------------
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# On Jaguar use CrayXT.cmake
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#------------------------------------
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IF($ENV{HOST} MATCHES "jaguar")
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MESSAGE(" Working on jaguar. Using CMake/CrayXT.cmake")
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SET(CPU_IDENTITY "barcelona")
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INCLUDE(${PROJECT_CMAKE}/CrayXT.cmake)
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SET(FOUND_CXXENV 1)
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ENDIF($ENV{HOST} MATCHES "jaguar")
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#------------------------------------
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# Check if using Intel compilers
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#------------------------------------
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IF($ENV{CXX} MATCHES "icpc")
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INCLUDE(${PROJECT_CMAKE}/IntelCompilers.cmake)
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SET(FOUND_CXXENV 1)
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ENDIF($ENV{CXX} MATCHES "icpc")
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#------------------------------------
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# Check if using IBM compilers
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#------------------------------------
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IF($ENV{CXX} MATCHES "xlC")
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INCLUDE(${PROJECT_CMAKE}/IBMCompilers.cmake)
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SET(FOUND_CXXENV 1)
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ENDIF($ENV{CXX} MATCHES "xlC")
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#------------------------------------
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# other compilers, e.g., mpicxx
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# most likely *unix with gnu or intel compilers
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# using "-restrict" option to find out if intel compilers are backend.
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#------------------------------------
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IF(NOT FOUND_CXXENV)
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IF(CMAKE_COMPILER_IS_GNUCXX)
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INCLUDE(${PROJECT_CMAKE}/GNUCompilers.cmake)
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ELSE(CMAKE_COMPILER_IS_GNUCXX)
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SET(CMAKE_TRY_INTEL_CXX_FLAGS "-restrict")
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CHECK_CXX_ACCEPTS_FLAG(${CMAKE_TRY_INTEL_CXX_FLAGS} INTEL_CXX_FLAGS)
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IF(INTEL_CXX_FLAGS)
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INCLUDE(${PROJECT_CMAKE}/IntelCompilers.cmake)
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SET(FOUND_CXXENV 1)
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ENDIF(INTEL_CXX_FLAGS)
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ENDIF(CMAKE_COMPILER_IS_GNUCXX)
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ENDIF(NOT FOUND_CXXENV)
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#------------------------------------
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# Check if using Intel compilers
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#------------------------------------
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IF($ENV{CXX} MATCHES "icpc")
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INCLUDE(${PROJECT_CMAKE}/IntelCompilers.cmake)
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SET(FOUND_CXXENV 1)
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ENDIF($ENV{CXX} MATCHES "icpc")
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#-------------------------------------------------------------------
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#COMPIELR MANUAL SELECTION
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#If automatic detection does not work, comment out above and select one
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#of these files
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#-------------------------------------------------------------------
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#INCLUDE(${PROJECT_CMAKE}/GNUCompilers.cmake)
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#INCLUDE(${PROJECT_CMAKE}/IntelCompilers.cmake)
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#INCLUDE(${PROJECT_CMAKE}/IBMCompilers.cmake)
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#INCLUDE(${PROJECT_CMAKE}/KCCCompilers.cmake)
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#------------------------------------
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# other compilers, e.g., mpicxx
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# most likely *unix with gnu or intel compilers
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# using "-restrict" option to find out if intel compilers are backend.
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#------------------------------------
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IF(NOT FOUND_CXXENV)
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IF(CMAKE_COMPILER_IS_GNUCXX)
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INCLUDE(${PROJECT_CMAKE}/GNUCompilers.cmake)
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ELSE(CMAKE_COMPILER_IS_GNUCXX)
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SET(CMAKE_TRY_INTEL_CXX_FLAGS "-restrict")
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CHECK_CXX_ACCEPTS_FLAG(${CMAKE_TRY_INTEL_CXX_FLAGS} INTEL_CXX_FLAGS)
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IF(INTEL_CXX_FLAGS)
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INCLUDE(${PROJECT_CMAKE}/IntelCompilers.cmake)
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SET(FOUND_CXXENV 1)
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ENDIF(INTEL_CXX_FLAGS)
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ENDIF(CMAKE_COMPILER_IS_GNUCXX)
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ENDIF(NOT FOUND_CXXENV)
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INCLUDE(${PROJECT_CMAKE}/FindLapack.cmake)
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#-------------------------------------------------------------------
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#COMPIELR MANUAL SELECTION
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#If automatic detection does not work, comment out above and select one
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#of these files
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#-------------------------------------------------------------------
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#INCLUDE(${PROJECT_CMAKE}/GNUCompilers.cmake)
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#INCLUDE(${PROJECT_CMAKE}/IntelCompilers.cmake)
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#INCLUDE(${PROJECT_CMAKE}/IBMCompilers.cmake)
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#INCLUDE(${PROJECT_CMAKE}/KCCCompilers.cmake)
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ENDIF(QMC_ENV)
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#-------------------------------------------------------------------
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# check lapack/blas
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#-------------------------------------------------------------------
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INCLUDE(${PROJECT_CMAKE}/FindLapack.cmake)
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ENDIF(CMAKE_TOOLCHAIN_FILE)
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MESSAGE("-- CXX compiler flags: ${CMAKE_CXX_FLAGS}")
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MESSAGE("-- CC compiler flags: ${CMAKE_C_FLAGS}")
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#
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######################################################
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# DO NOT MODIFY BELOW
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######################################################
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SET(HAVE_OOMPI ${HAVE_MPI})
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INCLUDE(${CMAKE_ROOT}/Modules/FindThreads.cmake)
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INCLUDE(${PROJECT_CMAKE}/FindLibxml2.cmake)
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INCLUDE(${PROJECT_CMAKE}/FindHDF5.cmake)
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@ -367,7 +367,7 @@ namespace qmcplusplus {
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Tensor<real_type,3> &hess,
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TinyVector<Tensor<real_type,3>,3> &d3)
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{
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return 0.0;
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}
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@ -536,6 +536,7 @@ namespace qmcplusplus {
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inline bool
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evaluateDerivatives (real_type r, vector<TinyVector<real_type,3> >& derivs)
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{
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return false;
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}
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inline real_type f(real_type r) {
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