cmake_minimum_required(VERSION 3.

20 FATAL_ERROR)
# CMake < 3.13 cannot install external targets:
# https://gitlab.kitware.com/cmake/cmake/merge_requests/2152

# CMake < 3.14 generates incorrect dependency graphs with

# alias targets:
# https://gitlab.kitware.com/cmake/cmake/merge_requests/2521

# CMake < 3.20 does not support NVHPC compiler id

# https://cmake.org/cmake/help/latest/release/3.20.html#compilers

# Policy CMP0048: The project() command manages VERSION variables

set(CMAKE_POLICY_DEFAULT_CMP0048 NEW)

project(qe
VERSION 7.3.1
DESCRIPTION "ESPRESSO: opEn-Source Package for Research in Electronic
Structure, Simulation, and Optimization"
LANGUAGES Fortran C)

if(${qe_BINARY_DIR} STREQUAL ${qe_SOURCE_DIR})

message(FATAL_ERROR "QE source folder cannot be safely used as a build
folder!")
endif()

##########################################################
# Define the paths for static libraries and executables
##########################################################
set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${qe_BINARY_DIR}/lib
CACHE
PATH "Single output directory for building all libraries.")
set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${qe_BINARY_DIR}/bin
CACHE
PATH "Single output directory for building all executables.")

###########################################################
# Build helpers
###########################################################
set(CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake" ${CMAKE_MODULE_PATH})
include_directories("${CMAKE_CURRENT_SOURCE_DIR}/include")
include(cmake/qeHelpers.cmake)

###########################################################
# Build Type
# Ensure that a specific, default build type is set when
# none has been explicitly set by the user
###########################################################
qe_ensure_build_type("Release")

###########################################################
# Modules
###########################################################
include(CheckFunctionExists)
# Must use GNUInstallDirs to install libraries into correct
# locations on all platforms.
include(GNUInstallDirs)

###########################################################
# Build Options
###########################################################
include(CMakeDependentOption)
option(QE_ENABLE_CUDA
"enable CUDA acceleration on NVIDIA GPUs" OFF)
if(QE_ENABLE_CUDA)
option(QE_ENABLE_OPENACC "enable OpenACC acceleration" ON)
# OpenMP enabled by default if CUDA is enable
option(QE_ENABLE_OPENMP
"enable distributed execution support via OpenMP" ON)
else()
option(QE_ENABLE_OPENACC "enable OpenACC acceleration" OFF)
option(QE_ENABLE_OPENMP
"enable distributed execution support via OpenMP" OFF)
endif()
cmake_dependent_option(QE_ENABLE_OFFLOAD
"enable OpenMP offload"
OFF "QE_ENABLE_OPENMP" OFF)
option(QE_ENABLE_MPI
"enable distributed execution support via MPI" ON)
option(QE_ENABLE_MPI_GPU_AWARE
"enable GPU aware MPI operations" OFF)
option(QE_ENABLE_TEST
"enable unit and system tests" ON)
cmake_dependent_option(QE_ENABLE_BENCHMARK
"enable benchmark tests" OFF "QE_ENABLE_TEST" OFF)
option(QE_ENABLE_TRACE
"enable execution tracing output" OFF)
option(QE_ENABLE_PROFILE_NVTX
"enable execution of NVIDIA NVTX profiler plugin" OFF)
option(QE_ENABLE_MPI_INPLACE
"enable inplace MPI calls (ignored when QE_ENABLE_MPI=OFF)" OFF)
option(QE_ENABLE_MPI_MODULE
"use MPI via Fortran module instead of mpif.h header inclusion" OFF)
option(QE_ENABLE_BARRIER
"enable global synchronization between execution units" OFF)
option(QE_LAPACK_INTERNAL
"enable internal reference LAPACK" OFF)
option(QE_ENABLE_SCALAPACK
"enable SCALAPACK execution units" OFF)
cmake_dependent_option(QE_ENABLE_SCALAPACK_QRCP
"enable SCALAPACK QRCP in pw2wannier90 (requires SCALAPACK>=2.1.0 or Intel
MKL>=2020)"
OFF "QE_ENABLE_SCALAPACK" OFF)
option(QE_ENABLE_ELPA
"enable ELPA execution units" OFF)
option(QE_ENABLE_LIBXC
"enable LIBXC execution units" OFF)
option(QE_ENABLE_HDF5
"enable HDF5 data collection" OFF)
option(QE_ENABLE_STATIC_BUILD
"enable fully static build of executables" OFF)
option(QE_ENABLE_DOC
"enable documentation building" OFF)
option(QE_CLOCK_SECONDS
"print program time in seconds" OFF)
set(QE_FFTW_VENDOR "AUTO" CACHE
STRING "select a specific FFTW library [Intel_DFTI, Intel_FFTW3, ArmPL,
IBMESSL, FFTW3, Internal]")
set(QE_ENABLE_SANITIZER "none" CACHE STRING "none,asan,ubsan,tsan,msan")
set(QE_ENABLE_PLUGINS "" CACHE STRING "Semicolon-separated list of plugins")
set (QE_EXTRA_DEFINITIONS "" CACHE STRING "Semicolon-separated list of extra global
definitions")
option(QE_ENABLE_FOX
"enable XML I/O via Fox library" OFF)
if(QE_ENABLE_FOX)
if(FOX_ROOT)
set(QE_FOX_INTERNAL OFF)
endif()
option(QE_FOX_INTERNAL
"enable FoX internal library" ON)
endif()

if(WANNIER90_ROOT)
set(QE_WANNIER90_INTERNAL OFF)
endif()
option(QE_WANNIER90_INTERNAL
"enable Wannier90 internal library" ON)
if(MBD_ROOT)
set(QE_MBD_INTERNAL OFF)
endif()
option(QE_MBD_INTERNAL
"enable LibMBD internal library" ON)
if(DEVICEXLIB_ROOT)
set(QE_DEVICEXLIB_INTERNAL OFF)
endif()
option(QE_DEVICEXLIB_INTERNAL
"enable DeviceXlib internal library" ON)
if(ENVIRON_ROOT)
set(ENVIRON_DEFAULT "EXTERNAL")
else()
set(ENVIRON_DEFAULT "NO")
endif()
set(QE_ENABLE_ENVIRON "${ENVIRON_DEFAULT}" CACHE
STRING "select a specific Environ library [NO, EXTERNAL, INTERNAL]")

# OSCDFT
option(QE_ENABLE_OSCDFT "enable OS-CDFT 10.1021/acs.jctc.9b00281" OFF)

# TODO change all ifdefs throughout code base to match

# cmake options
# TODO symbols beginning with '__' followed by a capital
# character are reserved for standard library use (at
# least in C, not sure about Fortran), change all feature
# macros to avoid weird behaviors

if(QE_ENABLE_CUDA)
qe_add_global_compile_definitions(__CUDA)
endif()
if(QE_ENABLE_TRACE)
qe_add_global_compile_definitions(__TRACE)
endif()
if(QE_ENABLE_PROFILE_NVTX)
qe_add_global_compile_definitions(__PROFILE_NVTX)
endif()
if(QE_ENABLE_MPI_INPLACE)
qe_add_global_compile_definitions(__USE_INPLACE_MPI)
endif()
if(QE_ENABLE_MPI_MODULE)
qe_add_global_compile_definitions(__MPI_MODULE)
endif()
if(QE_ENABLE_BARRIER)
qe_add_global_compile_definitions(__USE_BARRIER)
endif()
foreach(DEF IN LISTS QE_EXTRA_DEFINITIONS)
qe_add_global_compile_definitions(${DEF})
endforeach()
if(QE_ENABLE_MPI)
# OMPI_SKIP_MPICXX: skip CXX APIs on openmpi, cause trouble to C APIs
qe_add_global_compile_definitions(__MPI OMPI_SKIP_MPICXX)
if(QE_ENABLE_MPI_GPU_AWARE)
qe_add_global_compile_definitions(__GPU_MPI)
endif()
endif()
if(QE_ENABLE_SCALAPACK)
qe_add_global_compile_definitions(__SCALAPACK)
endif()
if(QE_ENABLE_HDF5)
qe_add_global_compile_definitions(__HDF5)
endif()
if(QE_ENABLE_ENVIRON)
qe_add_global_compile_definitions(__ENVIRON)
endif()
if(QE_CLOCK_SECONDS)
qe_add_global_compile_definitions(__CLOCK_SECONDS)
endif()

# Feature checks
check_function_exists(mallinfo HAVE_MALLINFO)
if(HAVE_MALLINFO)
qe_add_global_compile_definitions(HAVE_MALLINFO)
endif()

# OSCDFT
if(QE_ENABLE_OSCDFT)
qe_add_global_compile_definitions(__OSCDFT)
endif()

# Check options consistency

if(QE_ENABLE_STATIC_BUILD AND BUILD_SHARED_LIBS)
message(FATAL_ERROR "Full static build of QE executables requires static QE
internal libraries. QE_ENABLE_STATIC_BUILD and BUILD_SHARED_LIBS cannot be both
ON")
endif()
if(QE_ENABLE_ELPA AND NOT QE_ENABLE_SCALAPACK)
message(FATAL_ERROR "ELPA requires SCALAPACK support, enable it with '-
DQE_ENABLE_SCALAPACK=ON' or disable ELPA with '-DQE_ENABLE_ELPA=OFF'")
endif()
if(QE_ENABLE_SCALAPACK AND NOT QE_ENABLE_MPI)
message(FATAL_ERROR "SCALAPACK requires MPI support, enable it with '-
DQE_ENABLE_MPI=ON' or disable SCALAPACK with '-DQE_ENABLE_SCALAPACK=OFF'")
endif()
if(QE_ENABLE_CUDA AND NOT (CMAKE_Fortran_COMPILER_ID MATCHES "PGI" OR
CMAKE_Fortran_COMPILER_ID MATCHES "NVHPC"))
message(FATAL_ERROR "NVHPC compiler is mandatory when CUDA is enabled due QE is
based on CUDA Fortran language")
endif()
if(QE_ENABLE_OPENACC AND NOT (CMAKE_Fortran_COMPILER_ID MATCHES "PGI" OR
CMAKE_Fortran_COMPILER_ID MATCHES "NVHPC"))
message(FATAL_ERROR "NVHPC compiler is mandatory when OpenACC is enabled")
endif()
if(QE_ENABLE_MPI_GPU_AWARE AND NOT (QE_ENABLE_CUDA AND QE_ENABLE_MPI))
message(FATAL_ERROR "GPU aware MPI requires both MPI and CUDA features
enabled")
endif()
# if(QE_ENABLE_HDF5 AND NOT QE_ENABLE_MPI)
# message(FATAL_ERROR "HDF5 requires MPI support, enable it with '-
DQE_ENABLE_MPI=ON' or disable HDF5 with '-DQE_ENABLE_HDF5=OFF'")
# endif()

# Add optional sanitizers ASAN, UBSAN, MSAN

set(VALID_SANITIZERS "none" "asan" "ubsan" "tsan" "msan")
# Perform sanitizer option check, only works in debug mode
if(NOT QE_ENABLE_SANITIZER IN_LIST VALID_SANITIZERS)
message(FATAL_ERROR "Invalid -DQE_ENABLE_SANITIZER=${QE_ENABLE_SANITIZER}, value
must be one of ${VALID_SANITIZERS}")
else()
message(STATUS "Enable sanitizer QE_ENABLE_SANITIZER=${QE_ENABLE_SANITIZER}")
endif()
# only GNU works right now
if(NOT QE_ENABLE_SANITIZER STREQUAL "none" AND NOT CMAKE_Fortran_COMPILER_ID
MATCHES "GNU")
message(FATAL_ERROR "-DQE_ENABLE_SANITIZER=${QE_ENABLE_SANITIZER} only works with
the GNU compiler")
endif()

# valid plugins checks

set(VALID_QE_PLUGINS "d3q" "pw2qmcpack" "gipaw" "legacy")
# Perform sanitizer option check, only works in debug mode
foreach(PLUGIN IN LISTS QE_ENABLE_PLUGINS)
if(NOT PLUGIN IN_LIST VALID_QE_PLUGINS)
message(FATAL_ERROR "Invalid QE plugin ${PLUGIN}, value must be one of \"$
{VALID_QE_PLUGINS}\".")
else()
message(STATUS "Enable QE plugin ${PLUGIN}")
endif()
endforeach()

############################################################
# C preprocessor
# Note: reply on the compiler preprocessor whenever possible
############################################################
if(DEFINED ENV{CPP})
set(QE_CPP_DEFAULT $ENV{CPP})
else()
set(QE_CPP_DEFAULT cpp)
endif()
# QE_CPP_DEFAULT is only effective when cached QE_CPP doesn't exist.
set(QE_CPP ${QE_CPP_DEFAULT} CACHE
STRING "C preprocessor for qe_preprocess_source in qeHelpers.cmake")
find_program(QE_CPP_FULL_PATH NAMES ${QE_CPP} DOC "C preprocessor full path")
if(QE_CPP_FULL_PATH)
message(STATUS "C preprocessor used by qe_preprocess_source in qeHelpers.cmake:
${QE_CPP_FULL_PATH}")
else()
set(QE_CPP_SAVED ${QE_CPP})
 unset(QE_CPP CACHE)
message(FATAL_ERROR "C preprocessor ${QE_CPP_SAVED} not found. Pass a working
one to CMake via QE_CPP!")
endif()

###########################################################
# language standard requirements
###########################################################
# TODO need to require all compilers using the same one
if(CMAKE_Fortran_COMPILER_ID MATCHES "PGI" OR CMAKE_Fortran_COMPILER_ID MATCHES
"NVHPC")
set(CMAKE_C_STANDARD 11)
set(CMAKE_C_STANDARD_REQUIRED ON)
set(CMAKE_C_EXTENSIONS OFF)
endif()

###########################################################
# check Fortran compiler -isystem option support
###########################################################
include(CheckFortranCompilerFlag)
check_fortran_compiler_flag("-isystem ." Fortran_ISYSTEM_SUPPORTED)
if(NOT Fortran_ISYSTEM_SUPPORTED AND NOT DEFINED CMAKE_NO_SYSTEM_FROM_IMPORTED)
set(CMAKE_NO_SYSTEM_FROM_IMPORTED ON)
endif()

###########################################################
# OpenMP
# The following targets will be defined:
add_library(qe_openmp_fortran INTERFACE)
add_library(qe_openmp_c INTERFACE)
qe_install_targets(qe_openmp_fortran qe_openmp_c)
###########################################################
if(QE_ENABLE_OPENMP)
find_package(OpenMP REQUIRED Fortran C)
target_link_libraries(qe_openmp_fortran INTERFACE OpenMP::OpenMP_Fortran)
target_link_libraries(qe_openmp_c INTERFACE OpenMP::OpenMP_C)
endif(QE_ENABLE_OPENMP)
if(QE_ENABLE_OFFLOAD)
target_compile_definitions(qe_openmp_fortran INTERFACE
"$<$<COMPILE_LANGUAGE:Fortran>:__OPENMP_GPU>")
endif()

###########################################################
# OpenACC
# The following targets will be defined:
add_library(qe_openacc_fortran INTERFACE)
add_library(qe_openacc_c INTERFACE)
qe_install_targets(qe_openacc_fortran qe_openacc_c)
###########################################################
if(QE_ENABLE_OPENACC)
find_package(OpenACC REQUIRED Fortran C)
target_link_libraries(qe_openacc_fortran INTERFACE OpenACC::OpenACC_Fortran)
target_link_libraries(qe_openacc_c INTERFACE OpenACC::OpenACC_C)
endif(QE_ENABLE_OPENACC)

############################################################
# Compiler vendor specific options
############################################################
if(CMAKE_Fortran_COMPILER_ID MATCHES "GNU")
 include(GNUFortranCompiler)
elseif(CMAKE_Fortran_COMPILER_ID MATCHES "PGI" OR CMAKE_Fortran_COMPILER_ID MATCHES
"NVHPC")
include(NVFortranCompiler)
elseif(CMAKE_Fortran_COMPILER_ID MATCHES "Cray")
include(CrayFortranCompiler)
elseif(CMAKE_Fortran_COMPILER_ID MATCHES "Intel")
include(IntelFortranCompiler)
elseif(CMAKE_Fortran_COMPILER_ID MATCHES "XL")
include(IBMFortranCompiler)
endif()

if(QE_ENABLE_STATIC_BUILD)
set(CMAKE_FIND_LIBRARY_SUFFIXES ".a")
set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -static")
endif()

###########################################################
# CUDA
###########################################################
if(QE_ENABLE_CUDA OR QE_ENABLE_PROFILE_NVTX)
if(CMAKE_Fortran_COMPILER_ID MATCHES "PGI" OR CMAKE_Fortran_COMPILER_ID MATCHES
"NVHPC")
add_library(CUDA::cufft INTERFACE IMPORTED)
set_target_properties(CUDA::cufft PROPERTIES INTERFACE_LINK_LIBRARIES "$
{CUDA_FLAG}lib=cufft")
add_library(CUDA::cublas INTERFACE IMPORTED)
set_target_properties(CUDA::cublas PROPERTIES INTERFACE_LINK_LIBRARIES "$
{CUDA_FLAG}lib=cublas")
add_library(CUDA::cusolver INTERFACE IMPORTED)
set_target_properties(CUDA::cusolver PROPERTIES INTERFACE_LINK_LIBRARIES "$
{CUDA_FLAG}lib=cusolver")
add_library(CUDA::curand INTERFACE IMPORTED)
set_target_properties(CUDA::curand PROPERTIES INTERFACE_LINK_LIBRARIES "$
{CUDA_FLAG}lib=curand")
if(QE_ENABLE_PROFILE_NVTX)
add_library(CUDA::nvToolsExt INTERFACE IMPORTED)
set_target_properties(CUDA::nvToolsExt PROPERTIES
INTERFACE_LINK_LIBRARIES "-cuda;libnvToolsExt.so")
set(CMAKE_REQUIRED_LIBRARIES "-cuda;libnvToolsExt.so")
check_function_exists(nvtxRangePushEx NVTX_FOUND)
unset(CMAKE_REQUIRED_LIBRARIES)
if(NOT NVTX_FOUND)
message(FATAL_ERROR "Check nvtxRangePushEx in libnvToolsExt.so
failed")
endif()
endif()
else()
find_package(CUDAToolkit REQUIRED)
endif()
endif(QE_ENABLE_CUDA OR QE_ENABLE_PROFILE_NVTX)

###########################################################
# MPI
# The following targets will be defined:
add_library(qe_mpi_fortran INTERFACE)
qe_install_targets(qe_mpi_fortran)
###########################################################
if(QE_ENABLE_MPI)
 find_package(MPI REQUIRED Fortran)
target_link_libraries(qe_mpi_fortran
INTERFACE MPI::MPI_Fortran)
message(STATUS "MPI settings used by CTest")
message(" MPIEXEC_EXECUTABLE : ${MPIEXEC_EXECUTABLE}")
message(" MPIEXEC_NUMPROC_FLAG : ${MPIEXEC_NUMPROC_FLAG}")
message(" MPIEXEC_PREFLAGS : ${MPIEXEC_PREFLAGS}")
string(REPLACE ";" " " MPIEXEC_PREFLAGS_PRINT "${MPIEXEC_PREFLAGS}")
message(" Tests run as : ${MPIEXEC_EXECUTABLE} ${MPIEXEC_NUMPROC_FLAG}
<NUM_PROCS> ${MPIEXEC_PREFLAGS_PRINT} <EXECUTABLE>")
endif(QE_ENABLE_MPI)

###########################################################
# Git
###########################################################
find_package(Git 2.13 REQUIRED)
if(EXISTS ${qe_SOURCE_DIR}/.git)
message(STATUS "Source files are cloned from a git repository.")
set(IS_GIT_PROJECT 1)
include(GitInfo)
else()
message(STATUS "Source files are not cloned from a git repository.")
endif()

###########################################################
# Lapack
# The following targets will be defined:
add_library(qe_lapack INTERFACE)
qe_install_targets(qe_lapack)
###########################################################
if(NOT QE_LAPACK_INTERNAL)
if(NOT BLA_VENDOR)
if(CMAKE_SYSTEM_PROCESSOR MATCHES "x86_64.*")
message(STATUS "Trying to find LAPACK from Intel MKL")
if(QE_ENABLE_OPENMP)
SET(BLA_VENDOR Intel10_64lp)
else()
SET(BLA_VENDOR Intel10_64lp_seq)
endif()
find_package(LAPACK)
elseif(CMAKE_SYSTEM_PROCESSOR MATCHES "i686.*|i386.*|x86.*")
message(STATUS "Trying to find LAPACK from Intel MKL - 32bit")
SET(BLA_VENDOR Intel10_32)
find_package(LAPACK)
elseif(CMAKE_SYSTEM_PROCESSOR MATCHES "^(aarch64.*|AARCH64.*|arm64.*|
ARM64.*)")
message(STATUS "Trying to find LAPACK from ARM Performance Library")
if(QE_ENABLE_OPENMP)
SET(BLA_VENDOR Arm_mp)
else()
SET(BLA_VENDOR Arm)
endif()
find_package(LAPACK)
endif()
if(NOT LAPACK_FOUND)
message(STATUS "Trying to find alternative LAPACK libraries")
SET(BLA_VENDOR All)
if(QE_ENABLE_OPENMP)
set(CMAKE_REQUIRED_LINK_OPTIONS ${OpenMP_Fortran_FLAGS})
 endif()
find_package(LAPACK)
unset(CMAKE_REQUIRED_LINK_OPTIONS)
endif()
else()
if(QE_ENABLE_OPENMP)
set(CMAKE_REQUIRED_LINK_OPTIONS ${OpenMP_Fortran_FLAGS})
endif()
find_package(LAPACK)
unset(CMAKE_REQUIRED_LINK_OPTIONS)
endif()
if(LAPACK_FOUND)
list(APPEND _lapack_libs
${BLAS_LIBRARIES}
${BLAS_LINKER_FLAGS}
${LAPACK_LIBRARIES}
${LAPACK_LINKER_FLAGS})
if(QE_ENABLE_OPENMP)
list(APPEND _lapack_libs ${OpenMP_Fortran_LIBRARIES})
endif()
list(REMOVE_DUPLICATES "${_lapack_libs}")
message(STATUS "Found LAPACK: ${_lapack_libs}")
target_link_libraries(qe_lapack INTERFACE ${_lapack_libs})
set(CMAKE_REQUIRED_LIBRARIES ${_lapack_libs})
check_fortran_function_exists(zhpev ZHPEV_FOUND)
unset(CMAKE_REQUIRED_LIBRARIES)
if(NOT ZHPEV_FOUND)
unset(ZHPEV_FOUND CACHE)
message(FATAL_ERROR "Incomplete LAPACK! function zhpev not found!")
endif()
else()
message(FATAL_ERROR "Failed to find a complete set of external BLAS/LAPACK
library by FindLAPACK. "
"Variables controlling FindLAPACK can be found at CMake
online documentation. "
"Alternatively, '-DQE_LAPACK_INTERNAL=ON' may be used
to enable reference LAPACK "
"at a performance loss compared to optimized
libraries.")
endif()
else()
message(WARNING "Internal reference LAPACK is enabled! It is less performant
than vendor optimized libraries.")
if(CMAKE_Fortran_COMPILER_ID MATCHES "XL")
message(FATAL_ERROR "IBM XL compilers cannot build internal LAPACK with QE
"
"due to the conflict in flags for free vs fixed format.
"
"Please use an optimized LAPACK or build internal
reference LAPACK separately.")
endif()
message(STATUS "Installing LAPACK via submodule")
qe_git_submodule_update(external/lapack)
add_subdirectory(external/lapack)
target_link_libraries(qe_lapack INTERFACE lapack)
# make lapack ready for other external libraries like mbd
set(LAPACK_LIBRARIES lapack)
endif()
###########################################################
# SCALAPACK
# The following targets will be defined:
add_library(qe_scalapack INTERFACE)
qe_install_targets(qe_scalapack)
###########################################################
if(QE_ENABLE_SCALAPACK)
find_package(SCALAPACK REQUIRED QUIET)
message(STATUS "Found SCALAPACK: ${SCALAPACK_LIBRARIES};$
{SCALAPACK_LINKER_FLAGS}")
target_link_libraries(qe_scalapack
INTERFACE
${SCALAPACK_LIBRARIES}
${SCALAPACK_LINKER_FLAGS})
if(QE_ENABLE_SCALAPACK_QRCP)
include(CheckFortranFunctionExists)
set(CMAKE_REQUIRED_LIBRARIES "${SCALAPACK_LIBRARIES}")
check_fortran_function_exists("pzgeqpf" SCALAPACK_PZGEQPF_WORKS)
unset(CMAKE_REQUIRED_LIBRARIES)
if(SCALAPACK_PZGEQPF_WORKS)
message(STATUS "Found pzgeqpf, add ScaLAPACK pzgeqpf macro")
qe_add_global_compile_definitions(__SCALAPACK_QRCP)
else()
message(FATAL_ERROR "QE_ENABLE_SCALAPACK_QRCP requested but the current
ScaLAPACK installation doesn't contain pzgeqpf!")
endif()
endif()
endif(QE_ENABLE_SCALAPACK)

###########################################################
# ELPA
# The following targets will be defined:
add_library(qe_elpa INTERFACE)
qe_install_targets(qe_elpa)
###########################################################
if(QE_ENABLE_ELPA)
find_package(ELPA REQUIRED)

# Check if ELPA version is compatible with QE

if(ELPA_VERSION VERSION_GREATER_EQUAL "2018.11")
set(QE_ELPA_DEFINITIONS __ELPA)
elseif(ELPA_VERSION VERSION_GREATER_EQUAL "2016.11")
set(QE_ELPA_DEFINITIONS __ELPA_2016)
elseif(ELPA_VERSION VERSION_GREATER_EQUAL "2015")
set(QE_ELPA_DEFINITIONS __ELPA_2015)
else()
message(FATAL_ERROR "ELPA verion ${ELPA_VERSION} is not supported.")
endif()
message(STATUS "Add ELPA flag : ${QE_ELPA_DEFINITIONS}")
qe_add_global_compile_definitions(${QE_ELPA_DEFINITIONS})

# Add link libraries and include directories

target_link_libraries(qe_elpa
INTERFACE
${ELPA_LIBRARIES}
${ELPA_LIBRARIES_DEP}
${ELPA_LINKER_FLAGS}
qe_scalapack)
target_include_directories(qe_elpa
 INTERFACE
${ELPA_Fortran_MODS_DIR}
${ELPA_INCLUDE_DIRS}
${ELPA_INCLUDE_DIRS_DEP})
endif(QE_ENABLE_ELPA)

###########################################################
# LIBXC
## The following targets will be defined:
add_library(qe_external_libxc INTERFACE)
qe_install_targets(qe_external_libxc)
###########################################################
if(QE_ENABLE_LIBXC)
target_compile_definitions(qe_external_libxc INTERFACE "__LIBXC")

find_package(Libxc 5.1.2 COMPONENTS Fortran)

if (NOT Libxc_FOUND)
message(STATUS "Libxc searching failed in CMake Module mode, trying Config
mode")
find_package(Libxc 5.1.2 COMPONENTS Fortran CONFIG)
endif()

if(${Libxc_FOUND})
if (${Libxc_VERSION} VERSION_GREATER_EQUAL "5.1.2" )
message(STATUS "Libxc version ${Libxc_VERSION} found.")
else()
message(FATAL_ERROR "Libxc version ${Libxc_VERSION} found. "
"CMake compilation of QE tested for libxc v5.1.2 or
later only.")
endif()
target_link_libraries(qe_external_libxc INTERFACE Libxc::xcf03)
target_include_directories(qe_external_libxc INTERFACE $
{Libxc_INCLUDE_DIR})
target_compile_definitions(qe_external_libxc INTERFACE $
{Libxc_DEFINITIONS})
else()
message(FATAL_ERROR "Failed to find Libxc package (>=5.1.2) with Fortran
enabled.")
endif()
endif(QE_ENABLE_LIBXC)

###########################################################
# HDF5
# The following targets will be defined:
add_library(qe_hdf5_fortran INTERFACE)
add_library(qe_hdf5_c INTERFACE)
qe_install_targets(qe_hdf5_fortran qe_hdf5_c)
###########################################################
if(QE_ENABLE_HDF5)
if(QE_ENABLE_MPI)
option(HDF5_PREFER_PARALLEL "Prefer parallel HDF5" ON)
endif()
if(QE_ENABLE_STATIC_BUILD)
set(HDF5_USE_STATIC_LIBRARIES TRUE)
endif()
find_package(HDF5 REQUIRED Fortran C)
if(NOT HDF5_FOUND)
message(FATAL_ERROR "HDF5 Fortran interface has not been found!")
endif()
 if (NOT HDF5_IS_PARALLEL OR NOT QE_ENABLE_MPI)
message(STATUS "Serial HDF5 enabled!")
qe_add_global_compile_definitions(__HDF5_SERIAL)
else()
message(STATUS "Parallel HDF5 enabled!")
endif()

target_link_libraries(qe_hdf5_fortran
INTERFACE
${HDF5_Fortran_LIBRARIES})
target_include_directories(qe_hdf5_fortran
INTERFACE
${HDF5_Fortran_INCLUDE_DIRS})
target_compile_definitions(qe_hdf5_fortran
INTERFACE
${HDF5_Fortran_DEFINITIONS})

target_link_libraries(qe_hdf5_c
INTERFACE
${HDF5_C_LIBRARIES})
target_include_directories(qe_hdf5_c
INTERFACE
${HDF5_C_INCLUDE_DIRS})
target_compile_definitions(qe_hdf5_c
INTERFACE
${HDF5_C_DEFINITIONS})
endif(QE_ENABLE_HDF5)

###########################################################
# Tests
# Any executable target marked as test runner via
# 'add_test()' will be run by the 'test' make target
###########################################################
if(QE_ENABLE_TEST)
include(cmake/unit_test.cmake)
enable_testing()
endif(QE_ENABLE_TEST)

###########################################################
# PROFILERS LIBRARIES
# the target for profiler libray will be defined if
# some profiler is enabled
add_library(qe_ext_prof_tool INTERFACE)
qe_install_targets(qe_ext_prof_tool)
###########################################################
# this should work with nvfortran
if(QE_ENABLE_PROFILE_NVTX)
target_link_libraries(qe_ext_prof_tool
INTERFACE
CUDA::nvToolsExt)
endif(QE_ENABLE_PROFILE_NVTX)

###########################################################
# Components
###########################################################
add_subdirectory(external)
add_subdirectory(FFTXlib)
add_subdirectory(UtilXlib)
add_subdirectory(Modules)
add_subdirectory(LAXlib)
add_subdirectory(XClib)
add_subdirectory(KS_Solvers)
add_subdirectory(dft-d3)
add_subdirectory(PW)
add_subdirectory(CPV)
add_subdirectory(atomic)
add_subdirectory(upflib)
add_subdirectory(COUPLE)
add_subdirectory(LR_Modules)
add_subdirectory(PHonon)
add_subdirectory(PP)
add_subdirectory(EPW)
add_subdirectory(GWW)
add_subdirectory(HP)
add_subdirectory(NEB)
add_subdirectory(PWCOND)
add_subdirectory(TDDFPT)
add_subdirectory(XSpectra)
add_subdirectory(QEHeat)
add_subdirectory(KCW)
add_subdirectory(GUI)
if(QE_ENABLE_DOC)
add_subdirectory(Doc)
endif()

###########################################################
# Tests
###########################################################
if(QE_ENABLE_TEST)
message(STATUS "Enabling tests in test-suite")
add_subdirectory(test-suite)
endif()

###########################################################
# Pkg-config
###########################################################
configure_file(
${CMAKE_CURRENT_SOURCE_DIR}/cmake/quantum_espresso.pc.in
${CMAKE_CURRENT_BINARY_DIR}/quantum_espresso.pc
@ONLY)
install(FILES ${CMAKE_CURRENT_BINARY_DIR}/quantum_espresso.pc
DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)

###########################################################
# Exports
###########################################################
install(EXPORT qeTargets
FILE qeTargets.cmake
DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/qe)

include(CMakePackageConfigHelpers)
write_basic_package_version_file(
qeConfigVersion.cmake
VERSION ${PACKAGE_VERSION}
COMPATIBILITY AnyNewerVersion)

configure_file(cmake/qeConfig.cmake.in
 ${CMAKE_CURRENT_BINARY_DIR}/qeConfig.cmake @ONLY)

install(FILES
${CMAKE_CURRENT_BINARY_DIR}/qeConfigVersion.cmake
${CMAKE_CURRENT_BINARY_DIR}/qeConfig.cmake
DESTINATION
${CMAKE_INSTALL_LIBDIR}/cmake/qe)

###########################################################
# Dependency graph generation
# Defines the custom target 'depgraph'
###########################################################
configure_file(${CMAKE_CURRENT_SOURCE_DIR}/cmake/CMakeGraphVizOptions.cmake
${CMAKE_CURRENT_BINARY_DIR}/CMakeGraphVizOptions.cmake COPYONLY)
add_custom_target(depgraph
"${CMAKE_COMMAND}" "--graphviz=depgraph" .
WORKING_DIRECTORY "${CMAKE_BINARY_DIR}")

###########################################################
# Custom make targets
# The collection 'pwall' is defined here
# Each of the followings is defined inside its subdirectory
# pw ph pp hp pwcond neb cp tddfpt gwl ld1 upf epw
# xspectra couple all_currents
###########################################################
add_custom_target(pwall
DEPENDS
pw
ph
pp
pwcond
neb
COMMENT
"same as \"make pw ph pp pwcond neb\"")