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CMakeLists.txt
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CMakeLists.txt
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if (POLICY CMP0025)
cmake_policy(SET CMP0025 NEW)
endif ()
cmake_policy(SET CMP0048 NEW) # project_VERSION* variables populated from project(... VERSION x.x.x) string
project(hilbert
VERSION 0.1
LANGUAGES CXX C Fortran)
set(hilbert_AUTHORS "A. Eugene DePrince III and the DePrince Group")
set(hilbert_DESCRIPTION "Hilbert: A space for quantum chemistry plugins to Psi4")
set(hilbert_URL "https://github.com/edeprince3/hilbert")
set(hilbert_LICENSE "GPL-3.0+")
set(CMAKE_CXX_STANDARD 17)
cmake_minimum_required(VERSION 3.1 FATAL_ERROR)
list(APPEND CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake)
include(psi4OptionsTools)
find_package(pybind11 REQUIRED)
find_package(psi4 1.3 REQUIRED)
add_psi4_plugin(hilbert
src/plugin.cc
src/python_api/python_helpers.cc
src/polaritonic_scf/hf.cc
src/polaritonic_scf/rhf.cc
src/polaritonic_scf/uhf.cc
src/polaritonic_scf/rohf.cc
src/polaritonic_scf/rks.cc
src/polaritonic_scf/uks.cc
src/polaritonic_scf/rcis.cc
src/polaritonic_scf/rtddft.cc
src/polaritonic_scf/utddft.cc
src/polaritonic_scf/uccsd.cc
src/jellium/jellium_scf_solver.cc
src/jellium/jellium_integrals.cc
src/jellium/legendre.cc
src/doci/doci_solver.cc
src/doci/write_tpdm.cc
src/doci/fcidump.cc
src/p2rdm/p2rdm_solver.cc
src/p2rdm/p2rdm_residual.cc
src/p2rdm/write_tpdm.cc
src/pp2rdm/minimization_routines.cc
src/pp2rdm/pp2rdm_solver.cc
src/pp2rdm/write_tpdm.cc
src/focas/update_transformation_matrix.cc
src/focas/orbital_optimizer.cc
src/focas/C_files/orbopt_energy.cc
src/focas/C_files/orbopt_gradient.cc
src/focas/C_files/orbopt_hessian.cc
src/focas/C_files/orbopt_exponential.cc
src/focas/C_files/orbopt_integraltransform_cpu.cc
src/focas/C_files/orbopt_sort.cc
src/focas/C_files/orbopt_optimize.cc
src/focas/C_files/orbopt_utility.cc
src/focas/C_files/orbopt_lagrangian.cc
src/focas/focas_data.F90
src/focas/focas_exponential.F90
src/focas/focas_hessian.F90
src/focas/focas_transform_driver.F90
src/focas/focas_diis.F90
src/focas/focas_genfock.F90
src/focas/focas_interface.F90
src/focas/focas_transform_oeints.F90
src/focas/focas_driver.F90
src/focas/focas_gradient.F90
src/focas/focas_redundant.F90
src/focas/focas_transform_teints.F90
src/focas/focas_energy.F90
src/focas/focas_gradient_hessian.F90
src/focas/focas_semicanonical.F90
src/focas/focas_full_hessian.F90
src/v2rdm_doci/basis.cc
src/v2rdm_doci/checkpoint.cc
src/v2rdm_doci/d2.cc
src/v2rdm_doci/d3.cc
src/v2rdm_doci/g2.cc
src/v2rdm_doci/oei.cc
src/v2rdm_doci/orbital_lagrangian.cc
src/v2rdm_doci/q2.cc
src/v2rdm_doci/sortintegrals.cc
src/v2rdm_doci/t1.cc
src/v2rdm_doci/t2.cc
src/v2rdm_doci/tei.cc
src/v2rdm_doci/v2rdm_doci_solver.cc
src/v2rdm_doci/write_tpdm.cc
src/v2rdm_doci/write_tpdm_iwl.cc
src/v2rdm_casscf/basis.cc
src/v2rdm_casscf/checkpoint.cc
src/v2rdm_casscf/d2.cc
src/v2rdm_casscf/d3.cc
src/v2rdm_casscf/e3.cc
src/v2rdm_casscf/f3.cc
src/v2rdm_casscf/q3.cc
src/v2rdm_casscf/d4.cc
src/v2rdm_casscf/extended_koopmans.cc
src/v2rdm_casscf/fcidump.cc
src/v2rdm_casscf/g2.cc
src/v2rdm_casscf/generalized_pauli.cc
src/v2rdm_casscf/generalized_pauli_3_10.cc
src/v2rdm_casscf/generalized_pauli_3_6.cc
src/v2rdm_casscf/generalized_pauli_3_8.cc
src/v2rdm_casscf/generalized_pauli_4_10.cc
src/v2rdm_casscf/generalized_pauli_4_8.cc
src/v2rdm_casscf/generalized_pauli_5_10.cc
src/v2rdm_casscf/natural_orbitals.cc
src/v2rdm_casscf/oei.cc
src/v2rdm_casscf/orbital_lagrangian.cc
src/v2rdm_casscf/python_api.cc
src/v2rdm_casscf/q2.cc
src/v2rdm_casscf/sortintegrals.cc
src/v2rdm_casscf/spin.cc
src/v2rdm_casscf/t1.cc
src/v2rdm_casscf/t2.cc
src/v2rdm_casscf/tei.cc
src/v2rdm_casscf/update_transformation_matrix.cc
src/v2rdm_casscf/v2rdm_solver.cc
src/v2rdm_casscf/write_3pdm.cc
src/v2rdm_casscf/write_opdm.cc
src/v2rdm_casscf/write_tpdm.cc
src/v2rdm_casscf/write_tpdm_iwl.cc
src/misc/real_space_density.cc
src/misc/backtransform_tpdm.cc
src/misc/diis.cc
src/misc/lbfgs_helper.cc
src/misc/integraltransform_sort_so_tpdm.cc
src/misc/integraltransform_tpdm_unrestricted.cc
src/misc/threeindexintegrals.cc
src/misc/schmidt_add.cc
src/misc/sq_rsp.cc
src/misc/davidson_solver.cc
src/misc/nonsym_davidson_solver.cc
)
# external projects
set(EXTERNAL_INSTALL_PREFIX ${CMAKE_CURRENT_SOURCE_DIR}/external/)
add_subdirectory(external)
set(EXTERNAL_INCLUDE "${PROJECT_SOURCE_DIR}/external/include")
target_include_directories(hilbert PRIVATE ${EXTERNAL_INCLUDE})
# hilbert module headers
target_include_directories(hilbert PRIVATE "${PROJECT_SOURCE_DIR}/src")
target_link_libraries(hilbert PUBLIC sdp)
target_link_libraries(hilbert PUBLIC LBFGS::lib)
install(DIRECTORY ${hilbert_BINARY_DIR}/
DESTINATION ${CMAKE_INSTALL_PREFIX}
USE_SOURCE_PERMISSIONS
PATTERN "*.pyc" EXCLUDE
PATTERN "*.mod" EXCLUDE
PATTERN "CMakeCache.txt" EXCLUDE
PATTERN "CMakeFiles" EXCLUDE
PATTERN "cmake_install.cmake" EXCLUDE
PATTERN "Makefile" EXCLUDE
PATTERN "install_manifest.txt" EXCLUDE
)