CMakeLists.txt

cmake_policy(SET CMP0048 NEW)  # project_VERSION* variables populated from project(... VERSION x.x.x) string
project(v2rdm_casscf
        VERSION 0.9
	LANGUAGES CXX C Fortran)
set(v2rdm_casscf_AUTHORS      "A. Eugene DePrince III")
set(v2rdm_casscf_DESCRIPTION  "Variational 2-RDM-driven CASSCF plugin to Psi4")
set(v2rdm_casscf_URL          "github.com/edeprince3/v2rdm_casscf")
set(v2rdm_casscf_LICENSE      "GPL 2+")

cmake_minimum_required(VERSION 3.15 FATAL_ERROR)
list(APPEND CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake)

# <<<  Options  >>>

include(psi4OptionsTools)

option_with_print(ENABLE_OPENMP "Enable threadsafe linking to OpenMP parallelized programs." ON)
option_with_print(ENABLE_OPENRDM "Enables connection with OpenRDM program." OFF)
#if (APPLE AND (CMAKE_CXX_COMPILER_ID MATCHES GNU))
#    option_with_flags(ENABLE_XHOST "Enable processor-specific optimization" OFF)
#else ()
#    option_with_flags(ENABLE_XHOST "Enable processor-specific optimization" ON)
#                      #"-xHost") # "-march=native")
#endif()

# <<<  Prepare  >>>

include(custom_color_messages)
include(GNUInstallDirs)
include(CMakePackageConfigHelpers)
include(custom_color_messages)

set(TargetOpenMP_FIND_COMPONENTS "CXX Fortran")
find_package(psi4 1.0 REQUIRED)

set(PN ${PROJECT_NAME})

# PYMOD_INSTALL_LIBDIR If set, installs python modules to
#                      ${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}/v2rdm_casscf rather than
#                      the default read off parent Psi4

#   install alongside psi4 module by default, but overrideable
get_filename_component(psi4_CMAKE_INSTALL_PREFIX ${psi4_INCLUDE_DIR} DIRECTORY)
if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
    set(CMAKE_INSTALL_PREFIX ${psi4_CMAKE_INSTALL_PREFIX} CACHE PATH "Install path" FORCE)
endif()
message(STATUS "Plugin install prefix: ${CMAKE_INSTALL_PREFIX}")

if(PYMOD_INSTALL_LIBDIR)
    set(PYMOD_INSTALL_FULLDIR "${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR}/${PN}")
else()
    file(RELATIVE_PATH _tmp ${psi4_CMAKE_INSTALL_PREFIX} ${psi4_LIBRARY})
    #   e.g., _tmp = lib/psi4/core.so
    get_filename_component(_tmp2 ${_tmp} DIRECTORY)
    get_filename_component(_tmp3 ${_tmp2} DIRECTORY)
    set(PYMOD_INSTALL_FULLDIR "${_tmp3}/${PN}")
endif()
message(STATUS "Plugin module install: ${PYMOD_INSTALL_FULLDIR}")


include(custom_static_library)

# <<<  Build  >>>

if (CMAKE_Fortran_COMPILER_ID MATCHES Intel)
    set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -heap-arrays")
endif()

add_psi4_plugin(v2rdm_casscf
    backtransform_tpdm.cc
    basis.cc
    cg_solver.cc
    checkpoint.cc
    d2.cc
    d3.cc
    d4.cc
    diis.cc
    exponentiate_step.cc
    extended_koopmans.cc
    fcidump.cc
    g2.cc
    gpu_transform_3index_teint.cc
    integraltransform_sort_so_tpdm.cc
    integraltransform_tpdm_unrestricted.cc
    natural_orbitals.cc
    oei.cc
    orbital_lagrangian.cc
    plugin.cc
    python_api.cc
    q2.cc
    sortintegrals.cc
    spin.cc
    t1.cc
    t2.cc
    tei.cc
    threeindexintegrals.cc
    transform_ints.cc
    update_primal.cc
    update_transformation_matrix.cc
    v2rdm_helper.cc
    v2rdm_solver.cc
    write_3pdm.cc
    write_tpdm.cc
    write_opdm.cc
    write_tpdm_iwl.cc
    focas_data.F90
    focas_diis.F90
    focas_driver.F90
    focas_energy.F90
    focas_exponential.F90
    focas_genfock.F90
    focas_gradient.F90
    focas_gradient_hessian.F90
    focas_hessian.F90
    focas_interface.F90
    focas_redundant.F90
    focas_semicanonical.F90
    focas_transform_driver.F90
    focas_transform_oeints.F90
    focas_transform_teints.F90
)

#==================================================================
if(${ENABLE_OPENRDM})
   string(COMPARE EQUAL "${openrdm_DIR}" "" _bool_result)
   if(${_bool_result})
      message(FATAL_ERROR "${Red}Please set the \"openrdm_DIR\" variable to .../build/stage/share/cmake/openrdm${ColourReset}")
   else()
      # set(openrdm_DIR "/home/sina/MOLSSI/RDMInoles-Prototype/build/stage/share/cmake/openrdm")
      find_package(openrdm 0.2.0 CONFIG REQUIRED)
      if(openrdm_FOUND)
              message(STATUS "${Cyan}OpenRDM (${openrdm_VERSION}) is found in${ColourReset}: ${openrdm_DIR}")
      endif()
      target_link_libraries(${PROJECT_NAME} PRIVATE openrdm::openrdm)
   endif()
endif()
#==================================================================

target_link_libraries(v2rdm_casscf PRIVATE ${LIBC_INTERJECT})

configure_file(__init__.py.in __init__.py @ONLY)

# <<<  Install  >>>

install(TARGETS v2rdm_casscf
        EXPORT "${PN}Targets"
        LIBRARY DESTINATION ${PYMOD_INSTALL_FULLDIR})

install(FILES extras.py pymodule.py LICENSE README.md
              ${CMAKE_CURRENT_BINARY_DIR}/__init__.py
        DESTINATION ${PYMOD_INSTALL_FULLDIR})

install(DIRECTORY tests/
        DESTINATION ${PYMOD_INSTALL_FULLDIR}/tests
        FILES_MATCHING PATTERN "v2rdm*/input.dat"
                       PATTERN "*.py"
        PATTERN "old-tests" EXCLUDE)

# <<< Export Config >>>

# GNUInstallDirs "DATADIR" wrong here; CMake search path wants "share".
set(CMAKECONFIG_INSTALL_DIR "share/cmake/${PN}")
configure_package_config_file(cmake/${PN}Config.cmake.in
                              "${CMAKE_CURRENT_BINARY_DIR}/${PN}Config.cmake"
                              INSTALL_DESTINATION ${CMAKECONFIG_INSTALL_DIR})
write_basic_package_version_file(${CMAKE_CURRENT_BINARY_DIR}/${PN}ConfigVersion.cmake
                                 VERSION ${${PN}_VERSION}
                                 COMPATIBILITY AnyNewerVersion)
install(FILES ${CMAKE_CURRENT_BINARY_DIR}/${PN}Config.cmake
              ${CMAKE_CURRENT_BINARY_DIR}/${PN}ConfigVersion.cmake
        DESTINATION ${CMAKECONFIG_INSTALL_DIR})
install(EXPORT "${PN}Targets"
        NAMESPACE "${PN}::"
        DESTINATION ${CMAKECONFIG_INSTALL_DIR})