mirror of https://github.com/QMCPACK/qmcpack.git
Update cmake files. May need to raise the minimum to 2.6.4.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@4508 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jeongnim Kim
parent
0af01e47f7
commit
b1d591c64b
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@ -2,32 +2,32 @@
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# this module look for boost (http://www.boost.org) support
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# it will define the following values
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#
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# BOOST_INCLUDE_DIR = where boost/boost.h can be found
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# Boost_INCLUDE_DIR = where boost/boost.h can be found
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# Boost_FOUND = boolean
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#
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# May want to define this but seldom required
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# BOOST_LIBRARY = where boost library can be found (reserved)
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# BOOST_LIBRARIES = where boost library can be found (reserved)
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#
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IF(Boost_INCLUDE_DIRS)
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FIND_PATH(BOOST_INCLUDE_DIR boost/config.hpp ${Boost_INCLUDE_DIRS})
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ELSE(Boost_INCLUDE_DIRS)
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SET(TRIAL_PATHS
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${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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/usr/local/include
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)
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FIND_PATH(BOOST_INCLUDE_DIR boost/config.hpp ${TRIAL_PATHS})
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# SET(TRIAL_PATHS
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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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# /usr/local/include
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# )
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FIND_PATH(Boost_INCLUDE_DIR boost/config.hpp ${QMC_INCLUDE_PATHS})
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ENDIF(Boost_INCLUDE_DIRS)
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IF(BOOST_INCLUDE_DIR)
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SET(FOUND_BOOST 1 CACHE BOOL "Found boost library")
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ELSE(BOOST_INCLUDE_DIR)
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SET(FOUND_BOOST 0 CACHE BOOL "Found boost library")
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ENDIF(BOOST_INCLUDE_DIR)
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SET(Boost_FOUND false)
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if(Boost_INCLUDE_DIR)
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SET(Boost_FOUND true)
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endif(Boost_INCLUDE_DIR)
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MARK_AS_ADVANCED(
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BOOST_INCLUDE_DIR
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FOUND_BOOST
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Boost_INCLUDE_DIR
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Boost_FOUND
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)
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@ -3,55 +3,41 @@
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# it will define the following values
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#
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# EINSPLINE_INCLUDE_DIR = where einspline/config.h can be found
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# EINSPLINE_LIBRARY = the library to link against
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# FOUND_EINSPLINE = set to true after finding the library
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# EINSPLINE_LIBRARIES = the library to link against
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# EINSPLINE_FOUND = set to true after finding the pre-compiled library
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#
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SET(TRIAL_LIBRARY_PATHS
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$ENV{EINSPLINE_HOME}/lib
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/usr/apps/lib
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/usr/lib
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/usr/local/lib
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/opt/lib
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/sw/lib
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)
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# EINSPLINE_DIR = directory where the source files are located
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#
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#FIND_LIBRARY(EINSPLINE_LIBRARY einspline ${TRIAL_LIBRARY_PATHS})
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#FIND_PATH(EINSPLINE_INCLUDE_DIR einspline/bspline.h ${TRIAL_INCLUDE_PATHS} )
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FIND_LIBRARY(EINSPLINE_LIBRARIES einspline ${QMC_LIBRARY_PATHS})
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FIND_PATH(EINSPLINE_INCLUDE_DIR einspline/bspline.h ${QMC_INCLUDE_PATHS})
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SET(TRIAL_INCLUDE_PATHS
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$ENV{EINSPLINE_HOME}/include
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/usr/apps/include
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/usr/include
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/opt/include
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/usr/local/include
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/sw/include
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)
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SET(EINSPLINE_FOUND FALSE)
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FIND_LIBRARY(EINSPLINE_LIBRARY einspline ${TRIAL_LIBRARY_PATHS})
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FIND_PATH(EINSPLINE_INCLUDE_DIR einspline/bspline.h ${TRIAL_INCLUDE_PATHS} )
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IF(EINSPLINE_INCLUDE_DIR AND EINSPLINE_LIBRARY)
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SET(FOUND_EINSPLINE 1 CACHE BOOL "Found einspline library")
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SET(HAVE_EINSPLINE 1)
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IF(EINSPLINE_INCLUDE_DIR AND EINSPLINE_LIBRARIES)
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SET(EINSPLINE_FOUND TRUE)
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SET(HAVE_EINSPLINE_EXT 1)
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MARK_AS_ADVANCED(
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EINSPLINE_INCLUDE_DIR
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EINSPLINE_LIBRARY
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FOUND_EINSPLINE
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)
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ELSE(EINSPLINE_INCLUDE_DIR AND EINSPLINE_LIBRARY)
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EINSPLINE_INCLUDE_DIR
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EINSPLINE_LIBRARIES
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EINSPLINE_FOUND
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)
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ELSE()
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MESSAGE("-- Cannot find einspline library. Try to compile with the sources")
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FIND_PATH(EINSPLINE_SRC_DIR src/bspline.h ${EINSPLINE_HOME} )
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FIND_PATH(EINSPLINE_SRC_DIR src/bspline.h ${EINSPLINE_HOME} $ENV{EINSPLINE_HOME})
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IF(EINSPLINE_SRC_DIR)
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SET(FOUND_EINSPLINE 1 CACHE BOOL "Found einspline pre-buidlt library")
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SET(HAVE_EINSPLINE 1)
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SET(EINSPLINE_FOUND TRUE)
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SET(EINSPLINE_DIR ${EINSPLINE_SRC_DIR})
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SET(EINSPLINE_INCLUDE_DIR ${EINSPLINE_SRC_DIR})
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MARK_AS_ADVANCED(
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EINSPLINE_INCLUDE_DIR
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EINSPLINE_DIR
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FOUND_EINSPLINE
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EINSPLINE_FOUND
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)
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ELSE(EINSPLINE_SRC_DIR)
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SET(FOUND_EINSPLINE 0 CACHE BOOL "Cannot find einspline source or library.")
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MESSAGE("-- EINSPLINE_HOME is not found. Disable Einspline library.")
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MESSAGE("-- Download einspline library to utilize an optimized 3D-bspline library.")
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ENDIF(EINSPLINE_SRC_DIR)
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ENDIF(EINSPLINE_INCLUDE_DIR AND EINSPLINE_LIBRARY)
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ENDIF()
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@ -1,45 +1,43 @@
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#
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# this module look for boost (http://www.boost.org) support
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# it will define the following values
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#
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# BOOST_INCLUDE_DIR = where boost/boost.h can be found
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#
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# May want to define this but seldom required
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# BOOST_LIBRARY = where boost library can be found (reserved)
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#
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# FFTW_INCLUDE_DIR = fftw3.h
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# FFTW_LIBRARIES = libfftw3.a
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# FFTW_FOUND = true if FFTW3 is found
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IF(FFTW_INCLUDE_DIRS)
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FIND_PATH(FFTW_INCLUDE_DIR fftw3.h ${FFTW_INCLUDE_DIRS})
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FIND_LIBRARY(FFTW_LIBRARY fftw3 ${FFTW_LIBRARY_DIRS})
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ELSE(FFTW_INCLUDE_DIRS)
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SET(TRIAL_PATHS
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$ENV{FFTW_HOME}/include
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/usr/include
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/usr/local/include
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/opt/include
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/usr/apps/include
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)
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FIND_PATH(FFTW_INCLUDE_DIR fftw3.h ${TRIAL_PATHS})
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SET(TRIAL_LIBRARY_PATHS
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$ENV{FFTW_HOME}/lib
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/usr/lib
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/usr/local/lib
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/opt/lib
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/sw/lib
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)
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FIND_LIBRARY(FFTW_LIBRARY fftw3 ${TRIAL_LIBRARY_PATHS})
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# SET(TRIAL_PATHS
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# $ENV{FFTW_HOME}/include
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# /usr/include
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# /usr/local/include
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# /opt/include
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# /usr/apps/include
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# )
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#
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# SET(TRIAL_LIBRARY_PATHS
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# $ENV{FFTW_HOME}/lib
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# /usr/lib
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# /usr/local/lib
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# /opt/lib
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# /sw/lib
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# )
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#
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# FIND_PATH(FFTW_INCLUDE_DIR fftw3.h ${TRIAL_PATHS})
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# FIND_LIBRARY(FFTW_LIBRARY fftw3 ${TRIAL_LIBRARY_PATHS})
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FIND_PATH(FFTW_INCLUDE_DIR fftw3.h ${QMC_INCLUDE_PATHS})
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FIND_LIBRARY(FFTW_LIBRARIES fftw3 ${QMC_LIBRARY_PATHS})
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ENDIF(FFTW_INCLUDE_DIRS)
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IF(FFTW_INCLUDE_DIR)
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SET(FOUND_FFTW 1 CACHE BOOL "Found fftw library")
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ELSE(FFTW_INCLUDE_DIR)
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SET(FOUND_FFTW 0 CACHE BOOL "Not Found fftw library")
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ENDIF(FFTW_INCLUDE_DIR)
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SET(FFTW_FOUND FALSE)
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IF(FFTW_INCLUDE_DIR AND FFTW_LIBRARIES)
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MESSAGE(STATUS "FFTW_INCLUDE_DIR=${FFTW_INCLUDE_DIR}")
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MESSAGE(STATUS "FFTW_LIBRARIES=${FFTW_LIBRARIES}")
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SET(FFTW_FOUND TRUE)
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ENDIF()
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MARK_AS_ADVANCED(
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FFTW_INCLUDE_DIR
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FOUND_FFTW
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FFTW_LIBRARIES
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FFTW_FOUND
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)
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@ -4,7 +4,7 @@
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#
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# HDF5_INCLUDE_DIR = where hdf5.h can be found
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# HDF5_LIBRARY = the library to link against (hdf5 etc)
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# FOUND_HDF5 = set to true after finding the library
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# HDF5_FOUND = set to true after finding the library
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#
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IF(EXISTS ${PROJECT_CMAKE}/Hdf5Config.cmake)
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INCLUDE(${PROJECT_CMAKE}/Hdf5Config.cmake)
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@ -17,47 +17,63 @@ IF(Hdf5_INCLUDE_DIRS)
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ELSE(Hdf5_INCLUDE_DIRS)
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SET(TRIAL_LIBRARY_PATHS
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$ENV{PHDF5_HOME}/lib
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$ENV{HDF5_HOME}/lib
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$ENV{HDF_HOME}/lib
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/usr/apps/lib
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/usr/lib
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/usr/local/lib
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/opt/lib
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/sw/lib
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)
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SET(TRIAL_INCLUDE_PATHS
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$ENV{PHDF5_HOME}/include
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$ENV{HDF5_HOME}/include
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$ENV{HDF_HOME}/include
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/usr/apps/include
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/usr/include
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/opt/include
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/usr/local/include
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/sw/include
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)
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IF($ENV{HDF5_DIR} MATCHES "hdf")
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MESSAGE(STATUS "Using environment variable HDF5_DIR.")
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SET(TRIAL_LIBRARY_PATHS $ENV{HDF5_DIR}/lib ${TRIAL_LIBRARY_PATHS} )
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SET(TRIAL_INCLUDE_PATHS $ENV{HDF5_DIR}/include ${TRIAL_INCLUDE_PATHS} )
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ENDIF($ENV{HDF5_DIR} MATCHES "hdf")
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FIND_LIBRARY(HDF5_LIBRARY hdf5 ${TRIAL_LIBRARY_PATHS})
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FIND_PATH(HDF5_INCLUDE_DIR hdf5.h ${TRIAL_INCLUDE_PATHS} )
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# SET(TRIAL_LIBRARY_PATHS
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# $ENV{PHDF5_HOME}/lib
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# $ENV{HDF5_HOME}/lib
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# $ENV{HDF5_DIR}/lib
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# $ENV{HDF_HOME}/lib
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# /usr/apps/lib
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# /usr/lib
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# /usr/local/lib
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# /opt/lib
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# /sw/lib
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# )
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#
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# SET(TRIAL_INCLUDE_PATHS
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# $ENV{PHDF5_HOME}/include
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# $ENV{HDF5_HOME}/include
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# $ENV{HDF5_DIR}/include
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# $ENV{HDF_HOME}/include
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# /usr/apps/include
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# /usr/include
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# /opt/include
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# /usr/local/include
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# /sw/include
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# )
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#
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# FIND_LIBRARY(HDF5_LIBRARIES hdf5 ${TRIAL_LIBRARY_PATHS})
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# FIND_PATH(HDF5_INCLUDE_DIR hdf5.h ${TRIAL_INCLUDE_PATHS} )
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FIND_LIBRARY(HDF5_LIBRARIES hdf5 ${QMC_LIBRARY_PATHS})
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FIND_PATH(HDF5_INCLUDE_DIR hdf5.h ude ${QMC_INCLUDE_PATHS})
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ENDIF(Hdf5_INCLUDE_DIRS)
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IF(HDF5_INCLUDE_DIR AND HDF5_LIBRARY)
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SET(FOUND_HDF5 1 CACHE BOOL "Found hdf5 library")
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ELSE(HDF5_INCLUDE_DIR AND HDF5_LIBRARY)
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SET(FOUND_HDF5 0 CACHE BOOL "Not fount hdf5 library")
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ENDIF(HDF5_INCLUDE_DIR AND HDF5_LIBRARY)
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IF(HDF5_INCLUDE_DIR AND HDF5_LIBRARIES)
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MESSAGE(STATUS "HDF5_INCLUDE_DIR=${HDF5_INCLUDE_DIR}")
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MESSAGE(STATUS "HDF5_LIBRARIES=${HDF5_LIBRARIES}")
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SET(HDF5_FOUND TRUE)
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find_file(h5settings libhdf5.settings ${QMC_LIBRARY_PATHS})
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exec_program(grep
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ARGS libraries ${h5settings}
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OUTPUT_VARIABLE HDF5_EXTRA_LIBS
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RETURN_VALUE mycheck
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)
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if(HDF5_EXTRA_LIBS MATCHES "sz")
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STRING(REGEX MATCHALL "[-][L]([^ ;])+" HDF5_EXTRA_LIBS_LINK ${HDF5_EXTRA_LIBS})
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STRING(REGEX REPLACE "[-][L]" "" SZLIB_PATH ${HDF5_EXTRA_LIBS_LINK})
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find_library(SZLIB_LIBRARIES sz ${SZLIB_PATH})
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if(SZLIB_LIBRARIES)
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MESSAGE(STATUS "SZLIB_LIBRARIES="${SZLIB_LIBRARIES})
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set(SZLIB_FOUND TRUE)
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endif(SZLIB_LIBRARIES)
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endif(HDF5_EXTRA_LIBS MATCHES "sz")
|
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ELSE()
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SET(HDF5_FOUND FALSE)
|
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ENDIF()
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MARK_AS_ADVANCED(
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HDF5_INCLUDE_DIR
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HDF5_LIBRARY
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FOUND_HDF5
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HDF5_LIBRARIES
|
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HDF5_FOUND
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)
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@ -1,220 +1,156 @@
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# this module look for lapack/blas and other numerical library support
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# it will define the following values
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# LAPACK_LIBRARY
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# BLAS_LIBRARY
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#
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# Since lapack and blas are essential, link_liraries are called.
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# 1) search ENV MKL
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# 2) search MKL in usual paths
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# 3) search ENV ATLAS
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# 4) search lapack/blas
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# 5) give up
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SET(MKL_PATHS "/usr/local/lib /usr/lib")
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set(LAPACK_FOUND FALSE)
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set(BLAS_FOUND FALSE)
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set(MKL_FOUND FALSE)
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|
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#IF(NOT QMC_BUILD_STATIC)
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IF($ENV{MKL} MATCHES "mkl")
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MESSAGE(STATUS "Using intel/mkl library: $ENV{MKL}")
|
||||
#look for the path where the mkl is installed
|
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STRING(REGEX MATCHALL "[-][L]([^ ;])+" MKL_PATH_WITH_PREFIX "$ENV{MKL}")
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STRING(REGEX REPLACE "[-][L]" "" MKL_PATHS ${MKL_PATH_WITH_PREFIX})
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link_libraries($ENV{MKL})
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set(LAPACK_FOUND TRUE)
|
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set(BLAS_FOUND TRUE)
|
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set(MKL_FOUND TRUE)
|
||||
ENDIF($ENV{MKL} MATCHES "mkl")
|
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|
||||
SET(MKL_PATHS
|
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$ENV{MKL_HOME}/lib/em${QMC_BITS}t
|
||||
$ENV{MKL_HOME}/lib/${QMC_BITS}
|
||||
$ENV{MKL_HOME}/lib
|
||||
${MKL_PATHS}
|
||||
)
|
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MESSAGE(STATUS "Looking for intel/mkl library in ${MKL_PATHS}")
|
||||
if($ENV{MKL_HOME} MATCHES "mkl")
|
||||
if(NOT MKL_FOUND)
|
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#default MKL libraries
|
||||
set(mkl_libs "mkl_lapack;mkl;guide")
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STRING(REGEX MATCH "[0-9]+\\.[0-9]+\\.[0-9]+" MKL_VERSION "$ENV{MKL_HOME}")
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|
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STRING(REGEX MATCH "[0-9]+\\.[0-9]+\\.[0-9]+" MKL_VERSION "$ENV{MKL_HOME}")
|
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SET(LINK_LAPACK_DEFAULT 1)
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IF(${MKL_VERSION} MATCHES "10\\.0\\.[0-2]")
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SET(LINK_LAPACK_DEFAULT 0)
|
||||
ENDIF(${MKL_VERSION} MATCHES "10\\.0\\.[0-2]")
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if(${CMAKE_SYSTEM_PROCESSOR} MATCHES "x86_64")
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SET(MKLPATH $ENV{MKL_HOME}/lib/em64t)
|
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if(${MKL_VERSION} MATCHES "10\\.2\\.[0-2]")
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set(mkl_libs "mkl_intel_lp64;mkl_sequential;mkl_core;mkl_solver_lp64_sequential")
|
||||
endif(${MKL_VERSION} MATCHES "10\\.2\\.[0-2]")
|
||||
endif(${CMAKE_SYSTEM_PROCESSOR} MATCHES "x86_64")
|
||||
|
||||
IF(${MKL_VERSION} MATCHES "10\\.2\\.[0-2]")
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||||
set(LAPACK_LIBRARY -L${MKL_HOME}/lib/em64t -lmkl_lapack -lmkl_core -lmkl_sequential -lmkl_intel_lp64)
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set(BLAS_LIBRARY -L${MKL_HOME}/lib/em64t -lmkl_core -lmkl_sequential -lmkl_intel_lp64 -lguide)
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SET(LINK_LAPACK_DEFAULT 2)
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ENDIF(${MKL_VERSION} MATCHES "10\\.2\\.[0-2]")
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if(${CMAKE_SYSTEM_PROCESSOR} MATCHES "i386")
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||||
SET(MKLPATH $ENV{MKL_HOME}/lib/32)
|
||||
endif(${CMAKE_SYSTEM_PROCESSOR} MATCHES "i386")
|
||||
|
||||
IF(NOT LAPACK_LIBRARY_INIT)
|
||||
IF(${CMAKE_SYSTEM_PROCESSOR} MATCHES "x86_64")
|
||||
IF(LINK_LAPACK_DEFAULT MATCHES 1)
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FIND_LIBRARY(LAPACK_LIBRARY NAMES mkl_lapack PATHS ${MKL_PATHS})
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||||
FIND_LIBRARY(BLAS_LIBRARY NAMES mkl PATHS ${MKL_PATHS})
|
||||
ELSEIF(LINK_LAPACK_DEFAULT MATCHES 0)
|
||||
FIND_LIBRARY(LAPACK_LIBRARY NAMES mkl_lapack PATHS ${MKL_PATHS})
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FIND_LIBRARY(BLAS_LIBRARY NAMES mkl_em64t PATHS ${MKL_PATHS})
|
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MESSAGE("-- mkl 10.0.[0-2] warning for EM64T")
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||||
MESSAGE("-- Replace libmkl_lapack.so in CMakeCache.txt by libmkl_lapack.a")
|
||||
ELSEIF(LINK_LAPACK_DEFAULT MATCHES 2)
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||||
FIND_LIBRARY(LAPACK_LIBRARY NAMES mkl_lapack PATHS ${MKL_PATHS})
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||||
FIND_LIBRARY(BLAS_LIBRARY NAMES mkl_core PATHS ${MKL_PATHS})
|
||||
ENDIF(LINK_LAPACK_DEFAULT MATCHES 1)
|
||||
ELSE(${CMAKE_SYSTEM_PROCESSOR} MATCHES "x86_64")
|
||||
FIND_LIBRARY(LAPACK_LIBRARY
|
||||
NAMES mkl_lapack
|
||||
PATHS ${MKL_PATHS}
|
||||
)
|
||||
FIND_LIBRARY(BLAS_LIBRARY
|
||||
NAMES mkl
|
||||
PATHS ${MKL_PATHS}
|
||||
)
|
||||
ENDIF(${CMAKE_SYSTEM_PROCESSOR} MATCHES "x86_64")
|
||||
if(${CMAKE_SYSTEM_PROCESSOR} MATCHES "ia64")
|
||||
SET(MKLPATH $ENV{MKL_HOME}/lib/64)
|
||||
endif(${CMAKE_SYSTEM_PROCESSOR} MATCHES "ia64")
|
||||
|
||||
FIND_LIBRARY(INTEL_GUIDE_LIBRARY
|
||||
NAMES guide
|
||||
PATHS ${MKL_PATHS}
|
||||
)
|
||||
SET(CMAKE_CXX_LINK_FLAGS "${CMAKE_CXX_LINK_FLAGS} -L${MKLPATH}")
|
||||
|
||||
IF(LAPACK_LIBRARY MATCHES "mkl")
|
||||
MESSAGE(STATUS "Found intel/mkl library")
|
||||
SET(LAPACK_LIBRARY_INIT 1 CACHE BOOL "lapack is initialized")
|
||||
SET(BLAS_LIBRARY_INIT 1 CACHE BOOL "blas is initialized")
|
||||
SET(HAVE_MKL 1) # CACHE BOOL "HAVE_MKL is set to 1")
|
||||
SET(MKL_INC_PATHS $ENV{MKL_HOME}/include ${MKL_PATHS})
|
||||
FIND_PATH(MKL_INCLUDE_DIR mkl.h ${MKL_INC_PATHS})
|
||||
INCLUDE_DIRECTORIES(${MKL_INCLUDE_DIR})
|
||||
ENDIF(LAPACK_LIBRARY MATCHES "mkl")
|
||||
if(${MKL_VERSION} MATCHES "10\\.0\\.[0-2]")
|
||||
link_libraries(${MKLPATH}/libmkl_lapack.a -lmkl -lguide)
|
||||
else(${MKL_VERSION} MATCHES "10\\.0\\.[0-2]")
|
||||
foreach(alib ${mkl_libs})
|
||||
link_libraries(${alib})
|
||||
endforeach()
|
||||
endif(${MKL_VERSION} MATCHES "10\\.0\\.[0-2]")
|
||||
|
||||
ENDIF(NOT LAPACK_LIBRARY_INIT)
|
||||
set(LAPACK_FOUND TRUE)
|
||||
set(BLAS_FOUND TRUE)
|
||||
set(MKL_FOUND TRUE)
|
||||
|
||||
IF(NOT HAVE_MKL)
|
||||
IF(${CMAKE_SYSTEM_NAME} MATCHES "Darwin")
|
||||
FIND_PATH(MKL_INCLUDE_DIR mkl.h $ENV{MKL_HOME}/include)
|
||||
if(MKL_INCLUDE_DIR)
|
||||
MESSAGE(STATUS "Header files of MKL libraries are found at " ${MKL_INCLUDE_DIR})
|
||||
INCLUDE_DIRECTORIES(${MKL_INCLUDE_DIR})
|
||||
set(HAVE_MKL TRUE)
|
||||
find_file(mkl_vml_file mkl_vml.h $ENV{MKL_HOME}/include)
|
||||
if(mkl_vml_file)
|
||||
set(HAVE_MKL_VML TRUE)
|
||||
endif(mkl_vml_file)
|
||||
endif(MKL_INCLUDE_DIR)
|
||||
endif(NOT MKL_FOUND)
|
||||
endif($ENV{MKL_HOME} MATCHES "mkl")
|
||||
|
||||
if(MKL_FOUND)
|
||||
MESSAGE(STATUS "MKL libraries are found")
|
||||
set(LAPACK_FOUND TRUE)
|
||||
set(BLAS_FOUND TRUE)
|
||||
else(MKL_FOUND)
|
||||
if(${CMAKE_SYSTEM_NAME} MATCHES "Darwin")
|
||||
SET(CMAKE_CXX_LINK_FLAGS "${CMAKE_CXX_LINK_FLAGS} -framework vecLib")
|
||||
SET(LAPACK_LIBRARY_INIT 1 CACHE BOOL "use Mac Framework")
|
||||
SET(MAC_VECLIB 1 CACHE BOOL "use Mac Framework")
|
||||
SET(LAPACK_LIBRARY "")
|
||||
SET(BLAS_LIBRARY "")
|
||||
MESSAGE(STATUS "Using Framework on Darwin.")
|
||||
set(LAPACK_FOUND TRUE)
|
||||
set(BLAS_FOUND TRUE)
|
||||
endif(${CMAKE_SYSTEM_NAME} MATCHES "Darwin")
|
||||
|
||||
## check goto library: does not work so well
|
||||
#FIND_LIBRARY(BLAS_LIBRARY NAMES goto
|
||||
# PATHS
|
||||
# $ENV{GOTOBLAS_HOME}
|
||||
# /usr/lib
|
||||
# /usr/local/lib
|
||||
# /sw/lib
|
||||
# )
|
||||
SET(BLAS_LIBRARY "")
|
||||
SET(BLAS_LIBRARY_INIT 1 CACHE BOOL "use Mac Framework")
|
||||
ENDIF(${CMAKE_SYSTEM_NAME} MATCHES "Darwin")
|
||||
ENDIF(NOT HAVE_MKL)
|
||||
if(${CMAKE_SYSTEM_NAME} MATCHES "AIX")
|
||||
link_libraries(-lessl -lmass -lmassv)
|
||||
set(BLAS_FOUND TRUE)
|
||||
endif(${CMAKE_SYSTEM_NAME} MATCHES "AIX")
|
||||
|
||||
IF($ENV{ATLAS} MATCHES "atlas")
|
||||
IF($ENV{ATLAS} MATCHES "lapack")
|
||||
SET(LAPACK_LIBRARY_INIT 1 CACHE BOOL "lapack is initialized with ATLAS env")
|
||||
ENDIF($ENV{ATLAS} MATCHES "lapack")
|
||||
SET(BLAS_LIBRARY $ENV{ATLAS})
|
||||
SET(BLAS_LIBRARY_INIT 1 CACHE BOOL "blas is initialized with ATLAS env")
|
||||
ENDIF($ENV{ATLAS} MATCHES "atlas")
|
||||
if($ENV{LAPACK} MATCHES "lapack")
|
||||
link_libraries($ENV{LAPACK})
|
||||
set(LAPACK_FOUND TRUE)
|
||||
endif($ENV{LAPACK} MATCHES "lapack")
|
||||
|
||||
IF($ENV{LAPACK} MATCHES "lapack")
|
||||
SET(LAPACK_LIBRARY $ENV{LAPACK})
|
||||
SET(LAPACK_LIBRARY_INIT 1 CACHE BOOL "lapack is initialized")
|
||||
ENDIF($ENV{LAPACK} MATCHES "lapack")
|
||||
IF($ENV{ATLAS} MATCHES "atlas")
|
||||
# COULD SEARCH THESE but.....
|
||||
set(atlas_libs "lapack;f77blas;cblas;atlas")
|
||||
set(LAPACK_FOUND TRUE)
|
||||
set(BLAS_FOUND TRUE)
|
||||
link_libraries($ENV{ATLAS})
|
||||
endif($ENV{ATLAS} MATCHES "atlas")
|
||||
|
||||
#IF(${CMAKE_SYSTEM_NAME} MATCHES "Darwin")
|
||||
# SET(LAPACK_LIBRARY $ENV{LAPACK})
|
||||
# SET(LAPACK_LIBRARY_INIT 1 CACHE BOOL "lapack is initialized")
|
||||
#ENDIF(${CMAKE_SYSTEM_NAME} MATCHES "Darwin")
|
||||
endif(MKL_FOUND)
|
||||
|
||||
IF(${CMAKE_SYSTEM_NAME} MATCHES "AIX")
|
||||
SET(ELIB essl)
|
||||
IF(ENABLE_OMP)
|
||||
SET(ELIB esslsmp)
|
||||
ENDIF(ENABLE_OMP)
|
||||
|
||||
IF(NOT LAPACK_LIBRARY_INIT)
|
||||
SET(LLIB lapack-SP4_${QMC_BITS} lapack)
|
||||
FIND_LIBRARY(LAPACK_LIBRARY
|
||||
NAMES ${LLIB}
|
||||
PATHS /usr/apps/math/lapack/LAPACK
|
||||
lib
|
||||
)
|
||||
FIND_LIBRARY(BLAS_LIBRARY ${ELIB}
|
||||
/usr/lib
|
||||
)
|
||||
ENDIF(NOT LAPACK_LIBRARY_INIT)
|
||||
if(LAPACK_FOUND AND BLAS_FOUND)
|
||||
MESSAGE(STATUS "LAPACK and BLAS libraries are linked to all the applications")
|
||||
else(LAPACK_FOUND AND BLAS_FOUND)
|
||||
MESSAGE("Failed to link LAPACK, BLAS, ATLAS libraries.")
|
||||
find_library(LAPACK_LIBRARIES lapack)
|
||||
find_library(BLAS_LIBRARIES blas)
|
||||
if(LAPACK_LIBRARIES AND BLAS_LIBRARIES)
|
||||
link_libraries(${LAPACK_LIBRARIES} ${BLAS_LIBRARIES})
|
||||
set(LAPACK_FOUND TRUE)
|
||||
set(BLAS_FOUND TRUE)
|
||||
endif(LAPACK_LIBRARIES AND BLAS_LIBRARIES)
|
||||
endif(LAPACK_FOUND AND BLAS_FOUND)
|
||||
|
||||
SET(LAPACK_LIBRARY_INIT 1 CACHE BOOL "lapack is initialized")
|
||||
SET(BLAS_LIBRARY_INIT 1 CACHE BOOL "blas with essl is initialized")
|
||||
MESSAGE(STATUS "Found lapack/blas on AIX system")
|
||||
ENDIF(${CMAKE_SYSTEM_NAME} MATCHES "AIX")
|
||||
|
||||
IF(NOT LAPACK_LIBRARY_INIT)
|
||||
FIND_LIBRARY(LAPACK_LIBRARY NAMES lapack lapack_gnu
|
||||
PATHS /usr/apps/math/lapack
|
||||
/usr/lib
|
||||
/opt/lib
|
||||
/usr/local/lib
|
||||
/sw/lib
|
||||
)
|
||||
IF(LAPACK_LIBRARY)
|
||||
MESSAGE(STATUS "Found netlib lapack library")
|
||||
SET(LAPACK_LIBRARY_INIT 1 CACHE BOOL "lapack is initialized")
|
||||
ENDIF(LAPACK_LIBRARY)
|
||||
ENDIF(NOT LAPACK_LIBRARY_INIT)
|
||||
|
||||
IF(NOT BLAS_LIBRARY_INIT)
|
||||
FIND_LIBRARY(BLAS_LIBRARY NAMES goto blas blas_gnu
|
||||
PATHS
|
||||
$ENV{GOTOBLAS_HOME}
|
||||
/usr/apps/math/lapack
|
||||
/usr/lib
|
||||
/opt/lib
|
||||
/usr/local/lib
|
||||
/sw/lib
|
||||
)
|
||||
IF(BLAS_LIBRARY)
|
||||
MESSAGE(STATUS "Found netlib blas is found")
|
||||
SET(BLAS_LIBRARY_INIT 1 CACHE BOOL "lapack is initialized")
|
||||
ENDIF(BLAS_LIBRARY)
|
||||
ENDIF(NOT BLAS_LIBRARY_INIT)
|
||||
|
||||
### BRANDT
|
||||
### MOVED BECAUSE OF SCOPE PROBLEM
|
||||
### PROBABLY SHOULD BE FIXED
|
||||
MARK_AS_ADVANCED(
|
||||
LAPACK_LIBRARY
|
||||
BLAS_LIBRARY
|
||||
)
|
||||
|
||||
IF(USE_SCALAPACK)
|
||||
SET(PNPATHS
|
||||
${MKL_PATHS}
|
||||
${BLACS_HOME}/lib
|
||||
${SCALAPACK_HOME}/lib
|
||||
/usr/lib
|
||||
/opt/lib
|
||||
/usr/local/lib
|
||||
/sw/lib
|
||||
)
|
||||
|
||||
IF(INTEL_MKL)
|
||||
FIND_LIBRARY(BLACSLIB mkl_blacs_${PLAT}_lp${QMC_BITS} PATHS ${PNPATHS})
|
||||
FIND_LIBRARY(SCALAPACKLIB mkl_scalapack PATHS ${PNPATHS})
|
||||
ENDIF(INTEL_MKL)
|
||||
|
||||
IF(NOT SCALAPACKLIB)
|
||||
FIND_LIBRARY(BLACSLIB blacs_MPI-${PLAT}-{BLACSDBGLVL} PATHS ${PNPATHS})
|
||||
FIND_LIBRARY(BLACSCINIT blacsCinit_MPI-${PLAT}-{BLACSDBGLVL} PATHS ${PNPATHS})
|
||||
FIND_LIBRARY(SCALAPACKLIB scalapack PATHS ${PNPATHS})
|
||||
ENDIF(NOT SCALAPACKLIB)
|
||||
|
||||
IF(BLACSLIB AND SCALAPACKLIB)
|
||||
SET(FOUND_SCALAPACK 1 CACHE BOOL "Found scalapack library")
|
||||
ELSE(BLACSLIB AND SCALAPACKLIB)
|
||||
SET(FOUND_SCALAPACK 0 CACHE BOOL "Mising scalapack library")
|
||||
ENDIF(BLACSLIB AND SCALAPACKLIB)
|
||||
|
||||
MARK_AS_ADVANCED(
|
||||
BLACSCINIT
|
||||
BLACSLIB
|
||||
SCALAPACKLIB
|
||||
FOUND_SCALAPACK
|
||||
)
|
||||
ENDIF(USE_SCALAPACK)
|
||||
#MARK_AS_ADVANCED(
|
||||
# LAPACK_LIBRARIES
|
||||
# BLAS_LIBRARIES
|
||||
# )
|
||||
#IF(USE_SCALAPACK)
|
||||
# SET(PNPATHS
|
||||
# ${MKL_PATHS}
|
||||
# ${BLACS_HOME}/lib
|
||||
# ${SCALAPACK_HOME}/lib
|
||||
# /usr/lib
|
||||
# /opt/lib
|
||||
# /usr/local/lib
|
||||
# /sw/lib
|
||||
# )
|
||||
#
|
||||
# IF(INTEL_MKL)
|
||||
# FIND_LIBRARY(BLACSLIB mkl_blacs_${PLAT}_lp${QMC_BITS} PATHS ${PNPATHS})
|
||||
# FIND_LIBRARY(SCALAPACKLIB mkl_scalapack PATHS ${PNPATHS})
|
||||
# ENDIF(INTEL_MKL)
|
||||
#
|
||||
# IF(NOT SCALAPACKLIB)
|
||||
# FIND_LIBRARY(BLACSLIB blacs_MPI-${PLAT}-{BLACSDBGLVL} PATHS ${PNPATHS})
|
||||
# FIND_LIBRARY(BLACSCINIT blacsCinit_MPI-${PLAT}-{BLACSDBGLVL} PATHS ${PNPATHS})
|
||||
# FIND_LIBRARY(SCALAPACKLIB scalapack PATHS ${PNPATHS})
|
||||
# ENDIF(NOT SCALAPACKLIB)
|
||||
#
|
||||
# IF(BLACSLIB AND SCALAPACKLIB)
|
||||
# SET(FOUND_SCALAPACK 1 CACHE BOOL "Found scalapack library")
|
||||
# ELSE(BLACSLIB AND SCALAPACKLIB)
|
||||
# SET(FOUND_SCALAPACK 0 CACHE BOOL "Mising scalapack library")
|
||||
# ENDIF(BLACSLIB AND SCALAPACKLIB)
|
||||
#
|
||||
# MARK_AS_ADVANCED(
|
||||
# BLACSCINIT
|
||||
# BLACSLIB
|
||||
# SCALAPACKLIB
|
||||
# FOUND_SCALAPACK
|
||||
# )
|
||||
#ENDIF(USE_SCALAPACK)
|
||||
|
||||
|
|
|
|||
|
|
@ -2,9 +2,9 @@
|
|||
# this module look for libxml (http://www.xmlsoft.org) support
|
||||
# it will define the following values
|
||||
#
|
||||
# LIBXML2_INCLUDE_DIR = where libxml/xpath.h can be found
|
||||
# LIBXML2_LIBRARY = the library to link against libxml2
|
||||
# FOUND_LIBXML2 = set to 1 if libxml2 is found
|
||||
# LibXml2_INCLUDE_DIR = where libxml/xpath.h can be found
|
||||
# LibXml2_LIBRARIES = the library to link against libxml2
|
||||
# LibXml2_FOUND = set to 1 if libxml2 is found
|
||||
#
|
||||
IF(EXISTS ${PROJECT_CMAKE}/Libxml2Config.cmake)
|
||||
INCLUDE(${PROJECT_CMAKE}/Libxml2Config.cmake)
|
||||
|
|
@ -17,33 +17,26 @@ IF(Libxml2_INCLUDE_DIRS)
|
|||
|
||||
ELSE(Libxml2_INCLUDE_DIRS)
|
||||
|
||||
SET(TRIAL_LIBRARY_PATHS
|
||||
$ENV{LIBXML2_HOME}/lib
|
||||
/usr/lib
|
||||
/usr/local/lib
|
||||
/sw/lib
|
||||
)
|
||||
SET(TRIAL_INCLUDE_PATHS
|
||||
$ENV{LIBXML2_HOME}/include/libxml2
|
||||
$ENV{LIBXML2_HOME}/include
|
||||
/usr/include/libxml2
|
||||
/usr/local/include/libxml2
|
||||
/sw/include/libxml2
|
||||
)
|
||||
FIND_PATH(LIBXML_INCLUDE_DIR libxml2/libxml/xpath.h ${QMC_INCLUDE_PATHS})
|
||||
if(LIBXML_INCLUDE_DIR)
|
||||
set(LIBXML2_INCLUDE_DIR "${LIBXML_INCLUDE_DIR}/libxml2")
|
||||
else(LIBXML_INCLUDE_DIR)
|
||||
FIND_PATH(LIBXML2_INCLUDE_DIR libxml/xpath.h ${QMC_INCLUDE_PATHS})
|
||||
endif(LIBXML_INCLUDE_DIR)
|
||||
|
||||
FIND_LIBRARY(LIBXML2_LIBRARY xml2 ${TRIAL_LIBRARY_PATHS})
|
||||
FIND_PATH(LIBXML2_INCLUDE_DIR libxml/xpath.h ${TRIAL_INCLUDE_PATHS})
|
||||
FIND_LIBRARY(LIBXML2_LIBRARIES xml2 ${QMC_LIBRARY_PATHS})
|
||||
|
||||
ENDIF(Libxml2_INCLUDE_DIRS)
|
||||
|
||||
IF(LIBXML2_INCLUDE_DIR AND LIBXML2_LIBRARY)
|
||||
SET(FOUND_LIBXML2 1 CACHE BOOL "Found libxml2 library")
|
||||
ELSE(LIBXML2_INCLUDE_DIR AND LIBXML2_LIBRARY)
|
||||
SET(FOUND_LIBXML2 0 CACHE BOOL "Not fount libxml2 library")
|
||||
ENDIF(LIBXML2_INCLUDE_DIR AND LIBXML2_LIBRARY)
|
||||
SET(LIBXML2_FOUND FALSE)
|
||||
IF(LIBXML2_INCLUDE_DIR AND LIBXML2_LIBRARIES)
|
||||
message(STATUS "LIBXML2_INCLUDE_DIR="${LIBXML2_INCLUDE_DIR})
|
||||
message(STATUS "LIBXML2_LIBRARIES="${LIBXML2_LIBRARIES})
|
||||
SET(LIBXML2_FOUND TRUE)
|
||||
ENDIF()
|
||||
|
||||
MARK_AS_ADVANCED(
|
||||
LIBXML2_INCLUDE_DIR
|
||||
LIBXML2_LIBRARY
|
||||
FOUND_LIBXML2
|
||||
LIBXML2_LIBRARIES
|
||||
LIBXML2_FOUND
|
||||
)
|
||||
|
|
|
|||
|
|
@ -11,14 +11,13 @@ FIND_PATH(SZLIB_INCLUDE_DIR szlib.h
|
|||
/usr/include
|
||||
)
|
||||
|
||||
FIND_LIBRARY(SZLIB_LIBRARY sz
|
||||
FIND_LIBRARY(SZLIB_LIBRARIES sz
|
||||
$ENV{SZLIB_HOME}/lib
|
||||
/usr/lib
|
||||
/usr/local/lib
|
||||
)
|
||||
|
||||
IF(SZLIB_INCLUDE_DIR)
|
||||
IF(SZLIB_LIBRARY)
|
||||
SET( SZLIB_FOUND "YES" )
|
||||
ENDIF(SZLIB_LIBRARY)
|
||||
ENDIF(SZLIB_INCLUDE_DIR)
|
||||
SET(SZLIB_FOUND FALSE)
|
||||
IF(SZLIB_LIBRARIES)
|
||||
SET(SZLIB_FOUND TRUE)
|
||||
ENDIF(SZLIB_LIBRARIES)
|
||||
|
|
|
|||
385
CMakeLists.txt
385
CMakeLists.txt
|
|
@ -2,6 +2,13 @@ PROJECT(qmcpack)
|
|||
|
||||
CMAKE_MINIMUM_REQUIRED(VERSION 2.4)
|
||||
|
||||
#####################################################
|
||||
SET(CMAKE_FALLBACK FALSE)
|
||||
if(${CMAKE_MINOR_VERSION} VERSION_LESS "8")
|
||||
MESSAGE(WARNING ">>>> Recommend using cmake version 2.8.0 and higher. Using old cmake scripts. <<<< ")
|
||||
SET(CMAKE_FALLBACK TRUE)
|
||||
endif(${CMAKE_MINOR_VERSION} VERSION_LESS "8")
|
||||
|
||||
######################################################################
|
||||
# Version
|
||||
######################################################################
|
||||
|
|
@ -22,6 +29,37 @@ SET(QMC_BUILD_LEVEL 1 CACHE INTEGER
|
|||
SET (LIBRARY_OUTPUT_PATH ${qmcpack_BINARY_DIR}/lib CACHE PATH "Single output directory for building all libraries.")
|
||||
SET (EXECUTABLE_OUTPUT_PATH ${qmcpack_BINARY_DIR}/bin CACHE PATH "Single output directory for building all executables.")
|
||||
|
||||
######################################################################
|
||||
# build include and library paths required for the projects
|
||||
# For XYZ library, set an environment as
|
||||
# export XYZ_HOME='root-of-the-library'
|
||||
# XYZ_HOME/include
|
||||
# XYZ_HOME/lib
|
||||
# IF XYZ library is found, XYZ_FOUND is set to true
|
||||
#
|
||||
# find_package is used with cmake 2.8 and higher
|
||||
######################################################################
|
||||
SET(QMC_INCLUDE_PATHS
|
||||
$ENV{HDF5_HOME}/include
|
||||
$ENV{HDF5_DIR}/include
|
||||
$ENV{FFTW_HOME}/include
|
||||
$ENV{LIBXML2_HOME}/include
|
||||
$ENV{EINSPLINE_HOME}/include
|
||||
$ENV{BOOST_HOME}
|
||||
)
|
||||
SET(QMC_LIBRARY_PATHS
|
||||
$ENV{HDF5_HOME}/lib
|
||||
$ENV{HDF5_DIR}/lib
|
||||
$ENV{FFTW_HOME}/lib
|
||||
$ENV{LIBXML2_HOME}/lib
|
||||
$ENV{EINSPLINE_HOME}/lib
|
||||
)
|
||||
|
||||
if(APPLE)
|
||||
set(QMC_INCLUDE_PATHS ${QMC_INCLUDE_PATHS} /sw/include)
|
||||
set(QMC_LIBRARY_PATHS ${QMC_LIBRARY_PATHS} /sw/lib)
|
||||
endif(APPLE)
|
||||
|
||||
######################################################################
|
||||
# Set the compiler-time parameters
|
||||
# OHMMS_DIM = dimension of the problem
|
||||
|
|
@ -56,10 +94,10 @@ IF($ENV{QMC_OMP})
|
|||
SET(QMC_OMP $ENV{QMC_OMP})
|
||||
MESSAGE("-- Found QMC_OMP=${QMC_OMP}")
|
||||
ENDIF($ENV{QMC_OMP})
|
||||
IF($ENV{QMC_BITS})
|
||||
SET(QMC_BITS $ENV{QMC_BITS})
|
||||
MESSAGE("-- Found QMC_BITS=${QMC_BITS}")
|
||||
ENDIF($ENV{QMC_BITS})
|
||||
#IF($ENV{QMC_BITS})
|
||||
# SET(QMC_BITS $ENV{QMC_BITS})
|
||||
# MESSAGE("-- Found QMC_BITS=${QMC_BITS}")
|
||||
#ENDIF($ENV{QMC_BITS})
|
||||
IF($ENV{QMC_COMPLEX})
|
||||
SET(QMC_COMPLEX $ENV{QMC_COMPLEX})
|
||||
MESSAGE("-- Found QMC_COMPLEX=${QMC_COMPLEX}")
|
||||
|
|
@ -168,7 +206,6 @@ ENDIF(Subversion_FOUND)
|
|||
INCLUDE(${CMAKE_ROOT}/Modules/TestCXXAcceptsFlag.cmake)
|
||||
INCLUDE(${CMAKE_ROOT}/Modules/CheckCCompilerFlag.cmake)
|
||||
|
||||
|
||||
######################################################
|
||||
# DO NOT MODIFY BELOW
|
||||
# If you like to customize your build, create a toolchain as instructed
|
||||
|
|
@ -185,6 +222,7 @@ ELSE(CMAKE_TOOLCHAIN_FILE)
|
|||
SET(HAVE_MPI 0)
|
||||
SET(INTEL_COMPILER 0)
|
||||
SET(HAVE_MKL 0)
|
||||
SET(HAVE_MKL_VML 0)
|
||||
SET(HAVE_ACML 0)
|
||||
SET(HAVE_SSE 0)
|
||||
SET(HAVE_SSE2 0)
|
||||
|
|
@ -199,6 +237,7 @@ ELSE(CMAKE_TOOLCHAIN_FILE)
|
|||
######################################################
|
||||
SET(CPU_IDENTITY "generic")
|
||||
INCLUDE(${PROJECT_CMAKE}/CheckProcessorID.cmake)
|
||||
|
||||
#------------------------------------
|
||||
# On Jaguar use CrayXT.cmake
|
||||
#------------------------------------
|
||||
|
|
@ -207,6 +246,7 @@ ELSE(CMAKE_TOOLCHAIN_FILE)
|
|||
SET(CPU_IDENTITY "barcelona")
|
||||
INCLUDE(${PROJECT_CMAKE}/CrayXT.cmake)
|
||||
SET(FOUND_CXXENV 1)
|
||||
SET(CMAKE_SKIP_RPATH TRUE)
|
||||
ENDIF($ENV{HOST} MATCHES "jaguar")
|
||||
|
||||
#------------------------------------
|
||||
|
|
@ -244,19 +284,44 @@ ELSE(CMAKE_TOOLCHAIN_FILE)
|
|||
ENDIF(NOT FOUND_CXXENV)
|
||||
|
||||
#-------------------------------------------------------------------
|
||||
#COMPIELR MANUAL SELECTION
|
||||
#If automatic detection does not work, comment out above and select one
|
||||
#of these files
|
||||
# check MPI installation
|
||||
#-------------------------------------------------------------------
|
||||
#INCLUDE(${PROJECT_CMAKE}/GNUCompilers.cmake)
|
||||
#INCLUDE(${PROJECT_CMAKE}/IntelCompilers.cmake)
|
||||
#INCLUDE(${PROJECT_CMAKE}/IBMCompilers.cmake)
|
||||
#INCLUDE(${PROJECT_CMAKE}/KCCCompilers.cmake)
|
||||
IF(QMC_MPI)
|
||||
## mpi compilers
|
||||
if($ENV{CXX} MATCHES "mp")
|
||||
SET(HAVE_MPI 1)
|
||||
SET(HAVE_OOMPI 1)
|
||||
SET(MPI_FOUND TRUE)
|
||||
else($ENV{CXX} MATCHES "mp")
|
||||
include(FindMPI)
|
||||
IF(MPI_FOUND)
|
||||
MESSAGE(STATUS "Found mpi.h and libraries. Check for working mpi compiler ")
|
||||
FILE(WRITE ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/testmpi.cxx
|
||||
"#include <mpi.h>"
|
||||
"int main(int argc, char** argv){MPI_Init(&argc,&argv); MPI_Finalize();return 0;}\n")
|
||||
TRY_COMPILE(MPI_WORKS ${CMAKE_BINARY_DIR}
|
||||
${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/testmpi.cxx
|
||||
OUTPUT_VARIABLE OUTPUT)
|
||||
IF(MPI_WORKS)
|
||||
MESSAGE(STATUS "MPI is enabled")
|
||||
SET(HAVE_MPI 1)
|
||||
SET(HAVE_OOMPI 1)
|
||||
LINK_LIBRARIES(${MPI_LIBRARY})
|
||||
ELSE(MPI_WORKS)
|
||||
MESSAGE(STATUS "MPI is disabled")
|
||||
SET(HAVE_MPI 0)
|
||||
SET(HAVE_OOMPI 0)
|
||||
ENDIF(MPI_WORKS)
|
||||
ENDIF(MPI_FOUND)
|
||||
endif($ENV{CXX} MATCHES "mp")
|
||||
ENDIF(QMC_MPI)
|
||||
|
||||
#-------------------------------------------------------------------
|
||||
# check lapack/blas
|
||||
#-------------------------------------------------------------------
|
||||
INCLUDE(${PROJECT_CMAKE}/FindLapack.cmake)
|
||||
|
||||
|
||||
ENDIF(CMAKE_TOOLCHAIN_FILE)
|
||||
|
||||
MESSAGE("-- CXX compiler flags: ${CMAKE_CXX_FLAGS}")
|
||||
|
|
@ -264,147 +329,101 @@ MESSAGE("-- CC compiler flags: ${CMAKE_C_FLAGS}")
|
|||
|
||||
SET(HAVE_OOMPI ${HAVE_MPI})
|
||||
INCLUDE(${CMAKE_ROOT}/Modules/FindThreads.cmake)
|
||||
INCLUDE(${PROJECT_CMAKE}/FindLibxml2.cmake)
|
||||
INCLUDE(${PROJECT_CMAKE}/FindHDF5.cmake)
|
||||
INCLUDE(${PROJECT_CMAKE}/FindBoost.cmake)
|
||||
#INCLUDE(${PROJECT_CMAKE}/FindPkgConfig.cmake)
|
||||
INCLUDE(${PROJECT_CMAKE}/FindFFTW.cmake)
|
||||
if(ENABLE_TAU_PROFILE)
|
||||
INCLUDE(${PROJECT_CMAKE}/FindTau.cmake)
|
||||
endif(ENABLE_TAU_PROFILE)
|
||||
|
||||
####################################################################
|
||||
#First check the required libraries. Abort if these are not found.
|
||||
#Changed the fall-back versions to use similar conventions to 2.8.0 and higher
|
||||
####################################################################
|
||||
if(CMAKE_FALLBACK)
|
||||
INCLUDE(${PROJECT_CMAKE}/FindLibxml2.cmake)
|
||||
INCLUDE(${PROJECT_CMAKE}/FindHDF5.cmake)
|
||||
INCLUDE(${PROJECT_CMAKE}/FindBoost.cmake)
|
||||
INCLUDE(${PROJECT_CMAKE}/FindZLIB.cmake)
|
||||
INCLUDE(${PROJECT_CMAKE}/FindSZLIB.cmake)
|
||||
else()
|
||||
find_package(LibXml2)
|
||||
find_package(HDF5)
|
||||
find_package(Boost)
|
||||
endif()
|
||||
|
||||
IF(LIBXML2_FOUND)
|
||||
INCLUDE_DIRECTORIES(${LIBXML2_INCLUDE_DIR})
|
||||
LINK_LIBRARIES(${LIBXML2_LIBRARIES})
|
||||
SET(HAVE_LIBXML2 1)
|
||||
ENDIF(LIBXML2_FOUND)
|
||||
|
||||
IF(HDF5_FOUND)
|
||||
SET(HAVE_LIBHDF5 1)
|
||||
INCLUDE_DIRECTORIES(${HDF5_INCLUDE_DIR})
|
||||
LINK_LIBRARIES(${HDF5_LIBRARIES})
|
||||
IF(ZLIB_FOUND)
|
||||
LINK_LIBRARIES(${ZLIB_LIBRARIES})
|
||||
ENDIF(ZLIB_FOUND)
|
||||
IF(SZLIB_FOUND)
|
||||
LINK_LIBRARIES(${SZLIB_LIBRARIES})
|
||||
ENDIF(SZLIB_FOUND)
|
||||
ELSE(HDF5_FOUND)
|
||||
MESSAGE(FATAL_ERROR "Require hdf5 1.6.4 or higher. Set HDF5_HOME")
|
||||
ENDIF(HDF5_FOUND)
|
||||
|
||||
IF(Boost_FOUND)
|
||||
SET(HAVE_LIBBOOST 1)
|
||||
INCLUDE_DIRECTORIES(${Boost_INCLUDE_DIR})
|
||||
ELSE()
|
||||
MESSAGE(FATAL_ERROR "Require boost 1.33.x or higher. Set BOOST_HOME")
|
||||
ENDIF()
|
||||
|
||||
#INCLUDE(${PROJECT_CMAKE}/FindPkgConfig.cmake)
|
||||
##################################################################
|
||||
# TODO:use profile tools
|
||||
##################################################################
|
||||
#IF(MPIP_PROFILE)
|
||||
# LINK_LIBRARIES("/usr/apps/tools/mpip/lib/cmpi/libmpiP.a")
|
||||
# LINK_LIBRARIES("/usr/lib/libbfd.a")
|
||||
# LINK_LIBRARIES("/usr/lib/libiberty.a")
|
||||
#ENDIF(MPIP_PROFILE)
|
||||
#if(ENABLE_TAU_PROFILE)
|
||||
# INCLUDE(${PROJECT_CMAKE}/FindTau.cmake)
|
||||
#endif(ENABLE_TAU_PROFILE)
|
||||
# #add tau stuff
|
||||
# IF(FOUND_TAU)
|
||||
# ADD_DEFINITIONS(
|
||||
# -DTAU_MPI
|
||||
# -DTAU_MPI_THREADED
|
||||
# -DTAU_MPIGREQUEST
|
||||
# -DTAU_MPIDATAREP
|
||||
# -DTAU_MPIERRHANDLER
|
||||
# -DTAU_MPIATTRFUNCTION
|
||||
# -DTAU_MPITYPEEX
|
||||
# -DTAU_MPIADDERROR
|
||||
# )
|
||||
# #build libtau
|
||||
# subdirs(src/tau)
|
||||
# LINK_LIBRARIES(tau)
|
||||
# ENDIF(FOUND_TAU)
|
||||
#IF(FOUND_TAU)
|
||||
# INCLUDE_DIRECTORIES(${TAU_INCLUDE_DIR})
|
||||
# ADD_DEFINITIONS (-DPROFILING_ON
|
||||
# -DTAU_STDCXXLIB
|
||||
# -DTAU_DOT_H_LESS_HEADERS
|
||||
# -DTAU_CALLPATH
|
||||
# -DTAU_LARGEFILE64_SOURCE
|
||||
# -DTAU_BFD
|
||||
# )
|
||||
# if(ENABLE_OPENMP)
|
||||
# ADD_DEFINITIONS(-DTAU_OPENMP)
|
||||
# endif(ENABLE_OPENMP)
|
||||
#ENDIF(FOUND_TAU)
|
||||
|
||||
######################################################
|
||||
# Add optional macros
|
||||
######################################################
|
||||
IF(FOUND_TAU)
|
||||
INCLUDE_DIRECTORIES(${TAU_INCLUDE_DIR})
|
||||
ADD_DEFINITIONS (-DPROFILING_ON
|
||||
-DTAU_STDCXXLIB
|
||||
-DTAU_DOT_H_LESS_HEADERS
|
||||
-DTAU_CALLPATH
|
||||
-DTAU_LARGEFILE64_SOURCE
|
||||
-DTAU_BFD
|
||||
)
|
||||
if(ENABLE_OPENMP)
|
||||
ADD_DEFINITIONS(-DTAU_OPENMP)
|
||||
endif(ENABLE_OPENMP)
|
||||
ENDIF(FOUND_TAU)
|
||||
|
||||
IF(QMC_MPI)
|
||||
|
||||
#IF(MPIP_PROFILE)
|
||||
# LINK_LIBRARIES("/usr/apps/tools/mpip/lib/cmpi/libmpiP.a")
|
||||
# LINK_LIBRARIES("/usr/lib/libbfd.a")
|
||||
# LINK_LIBRARIES("/usr/lib/libiberty.a")
|
||||
#ENDIF(MPIP_PROFILE)
|
||||
include(FindMPI)
|
||||
|
||||
IF(MPI_FOUND)
|
||||
MESSAGE(STATUS "Found mpi.h and libraries. Check for working mpi compiler ")
|
||||
FILE(WRITE ${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/testmpi.cxx
|
||||
"#include <mpi.h>"
|
||||
"int main(int argc, char** argv){MPI_Init(&argc,&argv); MPI_Finalize();return 0;}\n")
|
||||
TRY_COMPILE(MPI_WORKS ${CMAKE_BINARY_DIR}
|
||||
${CMAKE_BINARY_DIR}${CMAKE_FILES_DIRECTORY}/CMakeTmp/testmpi.cxx
|
||||
OUTPUT_VARIABLE OUTPUT)
|
||||
IF(MPI_WORKS)
|
||||
MESSAGE(STATUS "MPI is enabled")
|
||||
SET(HAVE_MPI 1)
|
||||
SET(HAVE_OOMPI 1)
|
||||
LINK_LIBRARIES(${MPI_LIBRARY})
|
||||
ELSE(MPI_WORKS)
|
||||
MESSAGE(STATUS "MPI is disabled")
|
||||
SET(HAVE_MPI 0)
|
||||
SET(HAVE_OOMPI 0)
|
||||
ENDIF(MPI_WORKS)
|
||||
|
||||
ENDIF(MPI_FOUND)
|
||||
|
||||
ENDIF(QMC_MPI)
|
||||
|
||||
|
||||
if(HAVE_MPI)
|
||||
#do not use mpi c++ binding
|
||||
ADD_DEFINITIONS(-DMPICH_SKIP_MPICXX)
|
||||
|
||||
#add tau stuff
|
||||
IF(FOUND_TAU)
|
||||
ADD_DEFINITIONS(
|
||||
-DTAU_MPI
|
||||
-DTAU_MPI_THREADED
|
||||
-DTAU_MPIGREQUEST
|
||||
-DTAU_MPIDATAREP
|
||||
-DTAU_MPIERRHANDLER
|
||||
-DTAU_MPIATTRFUNCTION
|
||||
-DTAU_MPITYPEEX
|
||||
-DTAU_MPIADDERROR
|
||||
)
|
||||
#build libtau
|
||||
subdirs(src/tau)
|
||||
LINK_LIBRARIES(tau)
|
||||
ENDIF(FOUND_TAU)
|
||||
endif(HAVE_MPI)
|
||||
|
||||
|
||||
IF(FOUND_LIBXML2)
|
||||
INCLUDE_DIRECTORIES(${LIBXML2_INCLUDE_DIR})
|
||||
LINK_LIBRARIES(${LIBXML2_LIBRARY})
|
||||
SET(HAVE_LIBXML2 1)
|
||||
ENDIF(FOUND_LIBXML2)
|
||||
|
||||
IF(FOUND_BOOST)
|
||||
SET(HAVE_LIBBOOST 1)
|
||||
INCLUDE_DIRECTORIES(${BOOST_INCLUDE_DIR})
|
||||
ELSE(FOUND_BOOST)
|
||||
MESSAGE(FATAL_ERROR "Require boost 1.33.x or higher. Set BOOST_HOME")
|
||||
ENDIF(FOUND_BOOST)
|
||||
|
||||
IF(FOUND_FFTW)
|
||||
INCLUDE(${PROJECT_CMAKE}/FindFFTW.cmake)
|
||||
IF(FFTW_FOUND)
|
||||
SET(HAVE_LIBFFTW 1)
|
||||
INCLUDE_DIRECTORIES(${FFTW_INCLUDE_DIR})
|
||||
LINK_LIBRARIES(${FFTW_LIBRARY})
|
||||
ENDIF(FOUND_FFTW)
|
||||
|
||||
IF(FOUND_HDF5)
|
||||
SET(HAVE_LIBHDF5 1)
|
||||
INCLUDE_DIRECTORIES(${HDF5_INCLUDE_DIR})
|
||||
LINK_LIBRARIES(${HDF5_LIBRARY})
|
||||
#zlib
|
||||
INCLUDE(${PROJECT_CMAKE}/FindZLIB.cmake)
|
||||
IF(ZLIB_FOUND)
|
||||
LINK_LIBRARIES(${ZLIB_LIBRARY})
|
||||
ENDIF(ZLIB_FOUND)
|
||||
#szlib
|
||||
INCLUDE(${PROJECT_CMAKE}/FindSZLIB.cmake)
|
||||
IF(SZLIB_FOUND)
|
||||
LINK_LIBRARIES(${SZLIB_LIBRARY})
|
||||
ENDIF(SZLIB_FOUND)
|
||||
ELSE(FOUND_HDF5)
|
||||
MESSAGE(FATAL_ERROR "Require hdf5 1.6.4 or higher. Set HDF5_HOME")
|
||||
ENDIF(FOUND_HDF5)
|
||||
|
||||
######################################################################
|
||||
# Manage GTK+ and GTKMM packages for GUI
|
||||
# search headers and libraries
|
||||
# 1) -lXYZ-${XYZ_VERSION}
|
||||
# 2) -lXYZ
|
||||
# example: -lgtk-${GTK_VERSION} | -lgtk
|
||||
######################################################################
|
||||
SET(GTK_VERSION 2.0)
|
||||
SET(PANGO_VERSION 1.0)
|
||||
|
||||
SET(GTKMM_VERSION 2.4)
|
||||
SET(PANGOMM_VERSION 1.4)
|
||||
SET(SIGCPP_VERSION 2.0)
|
||||
IF(ENABLE_GTK_GUI)
|
||||
INCLUDE(${PROJECT_CMAKE}/FindGTK.cmake)
|
||||
#THIS SHOULD GO TO the directory where GUI is built
|
||||
IF(GTKMM_FOUND)
|
||||
INCLUDE_DIRECTORIES(${GTKMM_INCLUDE_DIR})
|
||||
LINK_LIBRARIES(${GTKMM_LIBRARIES})
|
||||
ENDIF(GTKMM_FOUND)
|
||||
ENDIF(ENABLE_GTK_GUI)
|
||||
LINK_LIBRARIES(${FFTW_LIBRARIES})
|
||||
ENDIF(FFTW_FOUND)
|
||||
|
||||
######################################################################
|
||||
# Manage Einspline library
|
||||
|
|
@ -414,44 +433,37 @@ ENDIF(ENABLE_GTK_GUI)
|
|||
# - if everything fails, do not use it
|
||||
######################################################################
|
||||
INCLUDE(${PROJECT_CMAKE}/FindEinspline.cmake)
|
||||
if(EINSPLINE_FOUND)
|
||||
set(HAVE_EINSPLINE 1)
|
||||
IF(HAVE_EINSPLINE_EXT)
|
||||
INCLUDE_DIRECTORIES(${EINSPLINE_INCLUDE_DIR})
|
||||
LINK_LIBRARIES(${EINSPLINE_LIBRARY})
|
||||
INCLUDE_DIRECTORIES(${EINSPLINE_INCLUDE_DIR})
|
||||
LINK_LIBRARIES(${EINSPLINE_LIBRARIES})
|
||||
ELSE(HAVE_EINSPLINE_EXT)
|
||||
IF(HAVE_EINSPLINE)
|
||||
SUBDIRS(src/einspline)
|
||||
ENDIF(HAVE_EINSPLINE)
|
||||
ENDIF(HAVE_EINSPLINE_EXT)
|
||||
SUBDIRS(src/einspline)
|
||||
ENDIF(HAVE_EINSPLINE_EXT)
|
||||
endif()
|
||||
|
||||
#IF ( CMAKE_PKGCONFIG_EXECUTABLE )
|
||||
# # Find all the librtk stuff with pkg-config
|
||||
# PKGCONFIG( "einspline >= 0.9" HAVE_EINSPLINE EINSPLINE_INCLUDE_DIRS EINSPLINE_DEFINES EINSPLINE_LINK_DIRS EINSPLINE_LIBS )
|
||||
# CHECK_INCLUDE_FILE(${EINSPLINE_INCLUDE_DIRS}/config.h HAVE_EINSPLINE)
|
||||
# IF(HAVE_EINSPLINE)
|
||||
# FIND_LIBRARY(EINSPLINE_LIBRARY einspline ${EINSPLINE_LINK_DIRS})
|
||||
# INCLUDE_DIRECTORIES(${EINSPLINE_INCLUDE_DIRS})
|
||||
# ADD_DEFINITIONS (${EINSPLINE_DEFINES} -DHAVE_EINSPLINE)
|
||||
# SET(HAVE_EINSPLINE 1)
|
||||
# SET(HAVE_EINSPLINE_EXT 1)
|
||||
# LINK_LIBRARIES(${EINSPLINE_LIBRARY})
|
||||
# MESSAGE("-- Einspline library found at ${EINSPLINE_LIBRARY}")
|
||||
# ELSE(HAVE_EINSPLINE)
|
||||
# MESSAGE("-- Checked PKG_CONFIG_PATH=$ENV{PKG_CONFIG_PATH}")
|
||||
# MESSAGE("-- Missing pre-built Einspline library.")
|
||||
# ENDIF(HAVE_EINSPLINE)
|
||||
#ENDIF ( CMAKE_PKGCONFIG_EXECUTABLE )
|
||||
#######################################################################
|
||||
## Manage GTK+ and GTKMM packages for GUI
|
||||
## search headers and libraries
|
||||
## 1) -lXYZ-${XYZ_VERSION}
|
||||
## 2) -lXYZ
|
||||
## example: -lgtk-${GTK_VERSION} | -lgtk
|
||||
#######################################################################
|
||||
#SET(GTK_VERSION 2.0)
|
||||
#SET(PANGO_VERSION 1.0)
|
||||
#
|
||||
#IF(NOT HAVE_EINSPLINE)
|
||||
# FIND_PATH(EINSPLINE_DIR src/bspline.h $ENV{EINSPLINE_HOME})
|
||||
# IF(EINSPLINE_DIR)
|
||||
# MESSAGE("-- Try to build Einspline library. Source is found at ${EINSPLINE_DIR}.")
|
||||
# SET(HAVE_EINSPLINE 1)
|
||||
# SUBDIRS(src/einspline)
|
||||
# ELSE(EINSPLINE_DIR)
|
||||
# MESSAGE("-- EINSPLINE_HOME is not found. Disable Einspline library.")
|
||||
# MESSAGE("-- Download einspline library to utilize an optimized 3D-bspline library.")
|
||||
# ENDIF(EINSPLINE_DIR)
|
||||
#ENDIF(NOT HAVE_EINSPLINE)
|
||||
#SET(GTKMM_VERSION 2.4)
|
||||
#SET(PANGOMM_VERSION 1.4)
|
||||
#SET(SIGCPP_VERSION 2.0)
|
||||
#IF(ENABLE_GTK_GUI)
|
||||
# INCLUDE(${PROJECT_CMAKE}/FindGTK.cmake)
|
||||
# #THIS SHOULD GO TO the directory where GUI is built
|
||||
# IF(GTKMM_FOUND)
|
||||
# INCLUDE_DIRECTORIES(${GTKMM_INCLUDE_DIR})
|
||||
# LINK_LIBRARIES(${GTKMM_LIBRARIES})
|
||||
# ENDIF(GTKMM_FOUND)
|
||||
#ENDIF(ENABLE_GTK_GUI)
|
||||
|
||||
###################################################
|
||||
# Done searching libraries. Start building qmcpack
|
||||
|
|
@ -463,11 +475,16 @@ INCLUDE_DIRECTORIES(
|
|||
${qmcpack_SOURCE_DIR}/src
|
||||
${qmcpack_BINARY_DIR}/src
|
||||
)
|
||||
|
||||
####################################################################
|
||||
# add definitions
|
||||
# -DH5_USE_16_API for HDF5
|
||||
# -DMPICH_SKIP_MPICXX : disable C++ binding of MPICH
|
||||
####################################################################
|
||||
ADD_DEFINITIONS(-DHAVE_CONFIG_H -DH5_USE_16_API -DAPPNAMESPACE=qmcplusplus)
|
||||
if(HAVE_MPI)
|
||||
ADD_DEFINITIONS(-DMPICH_SKIP_MPICXX)
|
||||
endif()
|
||||
#ADD_DEFINITIONS(-DDISABLE_WS_CELL)
|
||||
|
||||
# IF(BUILD_QMCTOOLS)
|
||||
# SUBDIRS(boost)
|
||||
# ENDIF(BUILD_QMCTOOLS)
|
||||
|
||||
SUBDIRS(src)
|
||||
|
|
|
|||
|
|
@ -66,7 +66,7 @@ namespace qmcplusplus
|
|||
{
|
||||
for (int i=0; i<np; ++i) kdotp[i]=dot(kPoints[ik],temp[i].dr1_nobox);
|
||||
eval_e2iphi(np,kdotp.data(),phases.data());
|
||||
RealType nofk_here(std::real(BLAS::dot(np,phases.data(),psi_ratios.data())));
|
||||
RealType nofk_here(std::real(BLAS::dot(np,phases.data(),&psi_ratios[0])));//psi_ratios.data())));
|
||||
nofK[ik]+= nofk_here;
|
||||
tmpn_k[ik]=nofk_here;
|
||||
}
|
||||
|
|
|
|||
|
|
@ -15,16 +15,16 @@
|
|||
// -*- C++ -*-
|
||||
#include "QMCWaveFunctions/BasisSetFactory.h"
|
||||
#if OHMMS_DIM == 3
|
||||
#if QMC_BUILD_LEVEL>1
|
||||
#include "QMCWaveFunctions/MolecularOrbitals/NGOBuilder.h"
|
||||
#include "QMCWaveFunctions/MolecularOrbitals/GTOBuilder.h"
|
||||
#include "QMCWaveFunctions/MolecularOrbitals/STOBuilder.h"
|
||||
#include "QMCWaveFunctions/MolecularOrbitals/MolecularBasisBuilder.h"
|
||||
#include "QMCWaveFunctions/TricubicBsplineSetBuilder.h"
|
||||
#endif
|
||||
#if defined(HAVE_EINSPLINE)
|
||||
#include "QMCWaveFunctions/EinsplineSetBuilder.h"
|
||||
#endif
|
||||
#if QMC_BUILD_LEVEL>1
|
||||
#include "QMCWaveFunctions/TricubicBsplineSetBuilder.h"
|
||||
#endif
|
||||
#endif
|
||||
#include "Utilities/ProgressReportEngine.h"
|
||||
#include "Utilities/IteratorUtility.h"
|
||||
|
|
|
|||
Loading…
Reference in New Issue