CMakeLists.txt

cmake_minimum_required (VERSION 2.6)
project (cint C)
set(cint_SOVERSION "3")
set(cint_VERSION "3.0.19")

#set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -g -O2 -DNDEBUG")
if ("${CMAKE_BUILD_TYPE}" STREQUAL "")
  set(CMAKE_BUILD_TYPE RELWITHDEBINFO)
endif()
set(CMAKE_VERBOSE_MAKEFILE OFF)

if (${CMAKE_MAJOR_VERSION}.${CMAKE_MINOR_VERSION}.${CMAKE_PATCH_VERSION} VERSION_GREATER 2.8.3)
  if (${CMAKE_MAJOR_VERSION}.${CMAKE_MINOR_VERSION}.${CMAKE_PATCH_VERSION} VERSION_GREATER 3.0.0)
    cmake_policy(SET CMP0042 NEW) 
  endif()
  include(GNUInstallDirs)
else ()
  set(CMAKE_INSTALL_LIBDIR lib CACHE PATH "lib")
  set(CMAKE_INSTALL_INCLUDEDIR include CACHE PATH "include")
endif ()
#set(CMAKE_INCLUDE_CURRENT_DIR ON)

list(APPEND CMAKE_MODULE_PATH "${PROJECT_SOURCE_DIR}/cmake")
find_package(QUADMATH)
if(QUADMATH_FOUND)
  set(HAVE_QUADMATH_H 1 CACHE INTERNAL "Have QUADMATH")
endif()

find_library(MKL
        NAMES mkl_rt
        PATHS
        ${CMAKE_SYSTEM_LIBRARY_PATH}
        /usr/lib/x86_64-linux-gnu
        /usr/local/lib64
        /usr/local/lib
        )

include(CheckFunctionExists)
set(CMAKE_REQUIRED_INCLUDES math.h)
set(CMAKE_REQUIRED_LIBRARIES m)
check_function_exists(expl HAVE_EXPL)
check_function_exists(sqrtl HAVE_SQRTL)
#set(CMAKE_REQUIRED_INCLUDES quadmath.h)
#set(CMAKE_REQUIRED_LIBRARIES quadmath)
#check_function_exists(fabsq HAVE_QUADMATH_H)

include_directories(
  ${PROJECT_BINARY_DIR}/include
  ${PROJECT_SOURCE_DIR}/src
  ${PROJECT_BINARY_DIR}/src)

configure_file(
  "${PROJECT_SOURCE_DIR}/src/config.h.in"
  "${PROJECT_BINARY_DIR}/src/config.h")

configure_file(
  "${PROJECT_SOURCE_DIR}/include/cint.h.in"
  "${PROJECT_BINARY_DIR}/include/cint.h")

set(cintSrc 
  src/c2f.c src/cart2sph.c src/cint1e.c src/cint2e.c src/cint_bas.c
  src/fblas.c src/g1e.c src/g2e.c src/misc.c src/optimizer.c
  src/rys_roots.c
  src/cint2c2e.c src/g2c2e.c src/cint3c2e.c src/g3c2e.c
  src/cint3c1e.c src/g3c1e.c src/breit.c src/cint4c1e.c src/g4c1e.c
  src/cint1e_a.c src/cint3c1e_a.c
  src/autocode/breit1.c src/autocode/dkb.c src/autocode/gaunt1.c
  src/autocode/grad1.c src/autocode/grad2.c src/autocode/hess.c
  src/autocode/int3c1e.c src/autocode/int3c2e.c src/autocode/intor1.c
  src/autocode/intor2.c src/autocode/intor3.c src/autocode/intor4.c)

#option(WITH_RANGE_COULOMB "Range separated Coulomb" on)
if(WITH_RANGE_COULOMB)
# defined in config.h
#  add_definitions(-DWITH_RANGE_COULOMB)
  message("Enabled WITH_RANGE_COULOMB")
endif(WITH_RANGE_COULOMB)

if(WITH_COULOMB_ERF)
  set(cintSrc ${cintSrc} src/g2e_coulerf.c src/cint2e_coulerf.c)
  add_definitions(-DWITH_COULOMB_ERF)
  message("Enabled WITH_COULOMB_ERF")
endif(WITH_COULOMB_ERF)

if(WITH_F12)
  set(cintSrc ${cintSrc} src/g2e_f12.c src/stg_roots.c src/cint2e_f12.c)
  add_definitions(-DWITH_F12)
  message("Enabled WITH_F12")
endif(WITH_F12)

if(WITH_GTG)
  set(cintSrc ${cintSrc} src/g2e_gtg.c src/cint2e_gtg.c src/cint3c2e_gtg.c
    src/cint2c2e_gtg.c)
  add_definitions(-DWITH_GTG)
  message("Enabled WITH_GTG")
endif(WITH_GTG)

option(BUILD_SHARED_LIBS "build shared libraries" 1)
option(ENABLE_EXAMPLE "build examples" 0)
option(ENABLE_TEST "build tests" 0)
option(ENABLE_STATIC "Enforce static library build" 0)
if(QUICK_TEST)
  set(RUN_QUICK_TEST --quick)
endif()

if(ENABLE_STATIC)
  set(BUILD_SHARED_LIBS 0)
endif()

add_library(cint ${cintSrc})
set_target_properties(cint PROPERTIES
  VERSION ${cint_VERSION}
  SOVERSION ${cint_SOVERSION}
  LIBRARY_OUTPUT_DIRECTORY ${PROJECT_BINARY_DIR})
target_link_libraries(cint ${MKL_LIBRARIES})
if(QUADMATH_FOUND)
  target_link_libraries(cint quadmath)
endif()
target_link_libraries(cint "-lm")

install(TARGETS cint DESTINATION ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR})
set(CintHeaders
  ${PROJECT_SOURCE_DIR}/include/cint_funcs.h
  ${PROJECT_BINARY_DIR}/include/cint.h)
install(FILES ${CintHeaders} DESTINATION ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_INCLUDEDIR})

if(ENABLE_EXAMPLE)
  enable_language(Fortran)
  find_package(OpenMP)
  if(OPENMP_FOUND)
    set(HAVE_OPENMP 1)
  else ()
    set(OpenMP_C_FLAGS " ")
  endif()
  add_subdirectory(examples)
endif()

if(BUILD_SHARED_LIBS AND ENABLE_TEST)
  find_package(PythonInterp)
  message(STATUS "Found python  ${PYTHON_EXECUTABLE}")
  if(PYTHONINTERP_FOUND)
    enable_testing()
    add_test(NAME cinttest
      COMMAND ${PYTHON_EXECUTABLE} ${PROJECT_SOURCE_DIR}/testsuite/test_cint.py ${RUN_QUICK_TEST})
    add_test(NAME cint3c2etest
      COMMAND ${PYTHON_EXECUTABLE} ${PROJECT_SOURCE_DIR}/testsuite/test_3c2e.py ${RUN_QUICK_TEST})
  endif()
endif()