├── CMakeLists.txt ├── LICENSE ├── OpenRDM.png ├── README.md ├── cmake ├── CMakeFindDependencyMacro.cmake ├── CMakePackageConfigHelpers.cmake ├── GNUInstallDirs.cmake ├── InstallRequiredSystemLibraries.cmake ├── custom_color_messages.cmake ├── hdf5Config.h.in ├── openrdmConfig.cmake.in └── openrdmConfig.h.in ├── configure ├── doc ├── Doxyfile ├── css_files │ └── doxygen_extra.css ├── doc_files │ ├── acknowledgments.md │ ├── dependencies.md │ ├── howtouse.md │ ├── installation.md │ ├── introduction.md │ ├── issues.md │ ├── mainpage.md │ ├── notes.md │ ├── releases.md │ ├── releases │ │ ├── v0.0.0.md │ │ ├── v0.1.0-0.1.0.md │ │ ├── v0.1.0-0.2.0.md │ │ ├── v0.1.0-0.3.0.md │ │ ├── v0.1.0-0.4.0.md │ │ ├── v0.1.0-1.0.0.md │ │ └── v0.1.0.md │ ├── runningtests.md │ ├── theory.md │ ├── todo.md │ └── workwithpsi4.md ├── footer_files │ └── doxygen_footer.html ├── header_files │ └── doxygen_header.html ├── images │ ├── OpenRDM.png │ ├── OpenRDM_Christmas.png │ ├── OpenRDMmain.png │ ├── fsuseal.png │ ├── logo.png │ ├── molssifsu.png │ └── molssilogo.png ├── test.md ├── tip.png ├── tip.svg ├── warn.png ├── warn.svg └── xml_files │ └── doxygen_layout.xml ├── external ├── CMakeLists.txt ├── thirdparty │ ├── CMakeLists.txt │ └── armadillo │ │ └── CMakeLists.txt └── upstream │ ├── CMakeLists.txt │ ├── hdf5 │ └── CMakeLists.txt │ ├── libxc │ └── CMakeLists.txt │ └── pybind11 │ └── CMakeLists.txt ├── logo.png ├── src ├── CMakeLists.txt ├── libfunc │ ├── CMakeLists.txt │ ├── functional.cc │ └── functional.h ├── libio │ ├── CMakeLists.txt │ ├── HDF5ChunkedFactory.h │ ├── HDF5Client.cc │ ├── HDF5Client.h │ ├── HDF5CompactFactory.h │ ├── HDF5ContiguousFactory.h │ ├── HDF5_Read_Chunked.cc │ ├── HDF5_Read_Chunked.h │ ├── HDF5_Read_Compact.cc │ ├── HDF5_Read_Compact.h │ ├── HDF5_Read_Contiguous.cc │ ├── HDF5_Read_Contiguous.h │ ├── HDF5_Write_Chunked.cc │ ├── HDF5_Write_Chunked.h │ ├── HDF5_Write_Compact.cc │ ├── HDF5_Write_Compact.h │ ├── HDF5_Write_Contiguous.cc │ ├── HDF5_Write_Contiguous.h │ ├── IOFactory.cc │ ├── IOFactory.h │ ├── IRead.h │ └── IWrite.h ├── libmcpdft │ ├── CMakeLists.txt │ ├── energy.cc │ ├── energy.h │ ├── mcpdft.cc │ ├── mcpdft.h │ └── utility.cc ├── libmem │ ├── CMakeLists.txt │ ├── libMem.cc │ └── libMem.h ├── libpsi4 │ ├── CMakeLists.txt │ ├── blas.h │ ├── blas_mangle.h │ ├── input.dat │ ├── lsda_gga_functionals.cc │ ├── mcpdft_solver.cc │ ├── mcpdft_solver.h │ ├── plugin.cc │ ├── pymodule.py │ ├── read_opdm.cc │ ├── read_range_separated_integrals.cc │ ├── read_tpdm.cc │ └── rs_functionals.cc └── libpyscf │ ├── h2_pyscf_hdf5.py │ ├── h2_pyscf_mcscf.py │ ├── h2_pyscf_pybind.py │ └── libpyscf.py └── tests ├── CMakeLists.txt ├── h2_tpbe_sto3g ├── README.txt ├── cmat.txt ├── eclass.txt ├── eref.txt ├── gradients.txt ├── grids.txt ├── opdm.txt └── orbitals.txt ├── h2_tsvwn_sto3g ├── README.txt ├── cmat.txt ├── eclass.txt ├── eref.txt ├── grids.txt ├── opdm.txt └── orbitals.txt └── main.cc /CMakeLists.txt: 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