├── .clang-format ├── .github └── workflows │ ├── ci.yml │ └── deploy-ghpages-doc.yml ├── .gitignore ├── .gitmodules ├── .vscode └── settings.json ├── CMakeLists.txt ├── LICENSE ├── README.md ├── binding └── fortran │ ├── CMakeLists.txt │ └── librpa_f.f90 ├── cmake.inc ├── cmake ├── FindCereal.cmake ├── FindIntelMKL.cmake ├── FindLibComm.cmake ├── FindLibRI.cmake ├── FindScaLAPACK.cmake └── UseDoxygenDoc.cmake ├── docs ├── .gitignore ├── CMakeLists.txt ├── Makefile ├── README.md ├── assets │ ├── abacus_interface.drawio.jpg │ ├── aims_interface.drawio.jpg │ └── librpa_flowchat.jpg ├── conf.py ├── develop │ ├── dataset_format.md │ ├── design.md │ └── documentation.md ├── doxygen │ ├── CMakeLists.txt │ ├── Doxyfile.in │ ├── Makefile │ └── README.md ├── driver.rst ├── index.rst ├── install.md ├── requirements.txt ├── tutorial │ ├── gw │ │ ├── gw_driver_aims.md │ │ └── index.md │ └── rpa │ │ ├── index.md │ │ └── rpa_driver_aims.md └── user_guide │ ├── api_usage.md │ ├── compile_options.md │ └── input_parameters.md ├── driver ├── CMakeLists.txt ├── inputfile.cpp ├── inputfile.h ├── main.cpp ├── read_data.cpp ├── read_data.h ├── task_exx.cpp ├── task_exx.h ├── task_rpa.cpp ├── task_rpa.h ├── write_aims.cpp └── write_aims.h ├── platforms ├── linux_intel_classic_general.sh ├── linux_intel_llvm_general.sh ├── linux_intel_llvm_libri.sh └── macos_gcc_mpich_openblas.sh ├── regression_tests ├── .gitignore ├── refs │ ├── prim_C_diamond_k64 │ │ └── aims │ │ │ ├── aims.out │ │ │ ├── control.in │ │ │ ├── geometry.in │ │ │ ├── librpa.out │ │ │ └── reference.json │ └── prim_MgO_k64 │ │ └── aims │ │ ├── aims.out │ │ ├── control.in │ │ ├── geometry.in │ │ ├── librpa.out │ │ └── reference.json └── testcases │ ├── mole_H2O │ └── aims │ │ ├── control.in │ │ ├── geometry.in │ │ ├── input_librpa.tar.gz │ │ └── librpa.in │ ├── prim_C_diamond_k64 │ └── aims │ │ ├── control.in │ │ └── geometry.in │ └── prim_MgO_k64 │ └── aims │ ├── control.in │ └── geometry.in ├── src ├── CMakeLists.txt ├── analycont.cpp ├── analycont.h ├── app_exx.cpp ├── app_exx.h ├── app_rpa.cpp ├── app_rpa.h ├── atomic_basis.cpp ├── atomic_basis.h ├── atoms.cpp ├── atoms.h ├── base_utility.h ├── chi0.cpp ├── chi0.h ├── complexmatrix.cpp ├── complexmatrix.h ├── constants.cpp ├── constants.h ├── coulmat.cpp ├── coulmat.h ├── dielecmodel.cpp ├── dielecmodel.h ├── envs_dir.cpp ├── envs_dir.cpp.in ├── envs_dir.h ├── envs_io.cpp ├── envs_io.h ├── envs_mpi.cpp ├── envs_mpi.h ├── epsilon.cpp ├── epsilon.h ├── exx.cpp ├── exx.h ├── fitting.cpp ├── fitting.h ├── get_minimax.h ├── get_minimax_gx.cpp ├── get_minimax_local.cpp ├── gw.cpp ├── gw.h ├── gx_minimax_wrp.f90 ├── gx_minimax_wrp.h ├── interface │ ├── blacs_scalapack.h │ └── blas_lapack.h ├── interpolate.cpp ├── interpolate.h ├── lapack_connector.h ├── libri_stub.h ├── libri_utils.h ├── librpa.cpp ├── librpa.h ├── librpa_main.cpp ├── librpa_main.h ├── mathtools.cpp ├── mathtools.h ├── matrix.cpp ├── matrix.h ├── matrix3.cpp ├── matrix3.h ├── matrix_m.h ├── matrix_m_parallel_utils.h ├── meanfield.cpp ├── meanfield.h ├── minimax_grid │ ├── 6 │ │ ├── INFO.txt │ │ ├── freq_grid.txt │ │ ├── minimax_grid_main.py │ │ ├── modi_leastsq.py │ │ ├── read_grid.py │ │ ├── tau_grid.py │ │ ├── time2freq_transform_grid.py │ │ ├── time2freq_transform_grid.txt │ │ └── time_grid.txt │ ├── 10 │ │ ├── INFO.txt │ │ ├── freq_grid.txt │ │ ├── minimax_grid_main.py │ │ ├── modi_leastsq.py │ │ ├── read_grid.py │ │ ├── tau_grid.py │ │ ├── time2freq_transform_grid.py │ │ ├── time2freq_transform_grid.txt │ │ └── time_grid.txt │ ├── 18 │ │ ├── INFO.txt │ │ ├── freq_grid.txt │ │ ├── minimax_grid_main.py │ │ ├── modi_leastsq.py │ │ ├── read_grid.py │ │ ├── tau_grid.py │ │ ├── time2freq_transform_grid.py │ │ ├── time2freq_transform_grid.txt │ │ └── time_grid.txt │ ├── 20 │ │ ├── INFO.txt │ │ ├── freq_grid.txt │ │ ├── job.err │ │ ├── job.log │ │ ├── minimax_grid_main.py │ │ ├── modi_leastsq.py │ │ ├── read_grid.py │ │ ├── tau_grid.py │ │ ├── time2freq_transform_grid.py │ │ ├── time2freq_transform_grid.txt │ │ └── time_grid.txt │ ├── 22 │ │ ├── INFO.txt │ │ ├── freq_grid.txt │ │ ├── job.err │ │ ├── job.log │ │ ├── minimax_grid_main.py │ │ ├── modi_leastsq.py │ │ ├── pyjob_sub.sh │ │ ├── read_grid.py │ │ ├── tau_grid.py │ │ ├── time2freq_transform_grid.py │ │ ├── time2freq_transform_grid.txt │ │ └── time_grid.txt │ ├── 24 │ │ ├── INFO.txt │ │ ├── freq_grid.txt │ │ ├── job.err │ │ ├── job.log │ │ ├── minimax_grid_main.py │ │ ├── modi_leastsq.py │ │ ├── pyjob_sub.sh │ │ ├── read_grid.py │ │ ├── tau_grid.py │ │ ├── time2freq_transform_grid.py │ │ ├── time2freq_transform_grid.txt │ │ └── time_grid.txt │ ├── GreenX │ │ ├── 10_freq_points.dat │ │ ├── 10_time_points.dat │ │ ├── 12_freq_points.dat │ │ ├── 12_time_points.dat │ │ ├── 14_freq_points.dat │ │ ├── 14_time_points.dat │ │ ├── 16_freq_points.dat │ │ ├── 16_time_points.dat │ │ ├── 18_freq_points.dat │ │ ├── 18_time_points.dat │ │ ├── 20_freq_points.dat │ │ ├── 20_time_points.dat │ │ ├── 26_freq_points.dat │ │ ├── 26_time_points.dat │ │ ├── 28_freq_points.dat │ │ ├── 28_time_points.dat │ │ ├── 30_freq_points.dat │ │ ├── 30_time_points.dat │ │ ├── 32_freq_points.dat │ │ ├── 32_time_points.dat │ │ ├── 34_freq_points.dat │ │ ├── 34_time_points.dat │ │ ├── 6_freq_points.dat │ │ ├── 6_freq_points_copy.dat │ │ ├── 6_time_points.dat │ │ ├── 8_freq_points.dat │ │ ├── 8_time_points.dat │ │ ├── INFO.txt │ │ ├── generate_fortran_subroutine.py │ │ ├── generate_local_grid.py │ │ ├── generate_python_module.py │ │ ├── local_10_freq_points.dat │ │ ├── local_10_time_points.dat │ │ └── time2freq_transform_grid.txt │ ├── INFO.txt │ ├── freq_grid.txt │ ├── gw_librpa_prototype.py │ ├── gx_20 │ │ ├── INFO.txt │ │ ├── freq_grid.txt │ │ ├── minimax_grid_main.py │ │ ├── modi_leastsq.py │ │ ├── ori_INFO.txt │ │ ├── ori_time2freq_transform_grid.txt │ │ ├── read_grid.py │ │ ├── tau_grid.py │ │ ├── time2freq_transform_grid.py │ │ ├── time2freq_transform_grid.txt │ │ └── time_grid.txt │ ├── gx_26 │ │ ├── INFO.txt │ │ ├── freq_grid.txt │ │ ├── minimax_grid_main.py │ │ ├── modi_leastsq.py │ │ ├── ori_INFO │ │ ├── ori_t2w.txt │ │ ├── read_grid.py │ │ ├── tau_grid.py │ │ ├── time2freq_transform_grid.py │ │ ├── time2freq_transform_grid.txt │ │ └── time_grid.txt │ ├── gx_34 │ │ ├── INFO.txt │ │ ├── freq_grid.txt │ │ ├── minimax_grid_main.py │ │ ├── modi_leastsq.py │ │ ├── ori_INFO │ │ ├── ori_t2w.txt │ │ ├── read_grid.py │ │ ├── tau_grid.py │ │ ├── time2freq_transform_grid.py │ │ ├── time2freq_transform_grid.txt │ │ └── time_grid.txt │ ├── gx_test_10 │ │ ├── INFO.txt │ │ ├── freq_grid.txt │ │ ├── minimax_grid_main.py │ │ ├── modi_leastsq.py │ │ ├── read_grid.py │ │ ├── tau_grid.py │ │ ├── time2freq_transform_grid.py │ │ ├── time2freq_transform_grid.txt │ │ └── time_grid.txt │ ├── gx_test_16 │ │ ├── INFO.txt │ │ ├── freq_grid.txt │ │ ├── minimax_grid_main.py │ │ ├── modi_leastsq.py │ │ ├── read_grid.py │ │ ├── tau_grid.py │ │ ├── time2freq_transform_grid.py │ │ ├── time2freq_transform_grid.txt │ │ └── time_grid.txt │ ├── local10_freq_points.dat │ ├── local10_time_points.dat │ ├── print_data.py │ ├── pyjob_sub.sh │ ├── test │ │ ├── INFO.txt │ │ ├── freq_grid.txt │ │ ├── local20_freq_points.dat │ │ ├── local20_time_points.dat │ │ ├── local_10_freq_points.dat │ │ ├── local_10_time_points.dat │ │ ├── local_16_freq_points.dat │ │ ├── local_16_time_points.dat │ │ ├── local_30_freq_points.dat │ │ ├── local_30_time_points.dat │ │ ├── minimax_grid_main.py │ │ ├── modi_leastsq.py │ │ ├── read_grid.py │ │ ├── tau_grid.py │ │ ├── time2freq_transform_grid.py │ │ ├── time2freq_transform_grid.txt │ │ └── time_grid.txt │ ├── time2freq_transform_grid.txt │ └── time_grid.txt ├── parallel_mpi.cpp ├── parallel_mpi.h ├── params.cpp ├── params.h ├── pbc.cpp ├── pbc.h ├── profiler.cpp ├── profiler.h ├── qpe_solver.cpp ├── qpe_solver.h ├── ri.cpp ├── ri.h ├── scalapack_connector.h ├── stl_io_helper.h ├── stl_io_helper.hpp ├── task.h ├── test │ ├── CMakeLists.txt │ ├── test_analycont.cpp │ ├── test_atomic_basis.cpp │ ├── test_atoms.cpp │ ├── test_base_utility.cpp │ ├── test_blas_lapack.cpp │ ├── test_complexmatrix.cpp │ ├── test_fitting.cpp │ ├── test_librpa.cpp │ ├── test_matrix.cpp │ ├── test_matrix_m.cpp │ ├── test_matrix_m_parallel_utils.cpp │ ├── test_meanfield.cpp │ ├── test_parallel_mpi.cpp │ ├── test_pbc.cpp │ ├── test_timefreq.cpp │ └── testutils.h ├── timefreq.cpp ├── timefreq.h ├── utils_io.h ├── utils_mem.cpp ├── utils_mem.h ├── utils_mpi_io.h ├── vec.h ├── vector3.h ├── vector3_order.cpp ├── vector3_order.h └── version.h └── thirdparty ├── cereal-1.3.0 ├── .gitignore ├── .travis.yml ├── CMakeLists.txt ├── LICENSE ├── README.md ├── appveyor.yml ├── doc │ ├── CMakeLists.txt │ ├── DoxygenLayout.xml │ ├── doxygen.in │ ├── footer.html │ └── mainpage.dox ├── include │ └── cereal │ │ ├── access.hpp │ │ ├── archives │ │ ├── adapters.hpp │ │ ├── binary.hpp │ │ ├── json.hpp │ │ ├── portable_binary.hpp │ │ └── xml.hpp │ │ ├── cereal.hpp │ │ ├── details │ │ ├── helpers.hpp │ │ ├── polymorphic_impl.hpp │ │ ├── polymorphic_impl_fwd.hpp │ │ ├── static_object.hpp │ │ ├── traits.hpp │ │ └── util.hpp │ │ ├── external │ │ ├── base64.hpp │ │ ├── rapidjson │ │ │ ├── allocators.h │ │ │ ├── cursorstreamwrapper.h │ │ │ ├── document.h │ │ │ ├── encodedstream.h │ │ │ ├── encodings.h │ │ │ ├── error │ │ │ │ ├── en.h │ │ │ │ └── error.h │ │ │ ├── filereadstream.h │ │ │ ├── filewritestream.h │ │ │ ├── fwd.h │ │ │ ├── internal │ │ │ │ ├── biginteger.h │ │ │ │ ├── diyfp.h │ │ │ │ ├── dtoa.h │ │ │ │ ├── ieee754.h │ │ │ │ ├── itoa.h │ │ │ │ ├── meta.h │ │ │ │ ├── pow10.h │ │ │ │ ├── regex.h │ │ │ │ ├── stack.h │ │ │ │ ├── strfunc.h │ │ │ │ ├── strtod.h │ │ │ │ └── swap.h │ │ │ ├── istreamwrapper.h │ │ │ ├── memorybuffer.h │ │ │ ├── memorystream.h │ │ │ ├── msinttypes │ │ │ │ ├── inttypes.h │ │ │ │ └── stdint.h │ │ │ ├── ostreamwrapper.h │ │ │ ├── pointer.h │ │ │ ├── prettywriter.h │ │ │ ├── rapidjson.h │ │ │ ├── reader.h │ │ │ ├── schema.h │ │ │ ├── stream.h │ │ │ ├── stringbuffer.h │ │ │ └── writer.h │ │ └── rapidxml │ │ │ ├── license.txt │ │ │ ├── manual.html │ │ │ ├── rapidxml.hpp │ │ │ ├── rapidxml_iterators.hpp │ │ │ ├── rapidxml_print.hpp │ │ │ └── rapidxml_utils.hpp │ │ ├── macros.hpp │ │ ├── specialize.hpp │ │ ├── types │ │ ├── array.hpp │ │ ├── atomic.hpp │ │ ├── base_class.hpp │ │ ├── bitset.hpp │ │ ├── boost_variant.hpp │ │ ├── chrono.hpp │ │ ├── common.hpp │ │ ├── complex.hpp │ │ ├── concepts │ │ │ └── pair_associative_container.hpp │ │ ├── deque.hpp │ │ ├── forward_list.hpp │ │ ├── functional.hpp │ │ ├── list.hpp │ │ ├── map.hpp │ │ ├── memory.hpp │ │ ├── optional.hpp │ │ ├── polymorphic.hpp │ │ ├── queue.hpp │ │ ├── set.hpp │ │ ├── stack.hpp │ │ ├── string.hpp │ │ ├── tuple.hpp │ │ ├── unordered_map.hpp │ │ ├── unordered_set.hpp │ │ ├── utility.hpp │ │ ├── valarray.hpp │ │ ├── variant.hpp │ │ └── vector.hpp │ │ └── version.hpp ├── sandbox │ ├── CMakeLists.txt │ ├── performance.cpp │ ├── sandbox.cpp │ ├── sandbox_json.cpp │ ├── sandbox_rtti.cpp │ ├── sandbox_shared_lib │ │ ├── CMakeLists.txt │ │ ├── base.cpp │ │ ├── base.hpp │ │ ├── derived.cpp │ │ └── derived.hpp │ └── sandbox_vs.cpp ├── scripts │ ├── add_rapidjson_prefix.sh │ ├── appveyor.bat │ ├── renameincludes.sh │ ├── updatecoverage.sh │ └── updatedoc.in └── unittests │ ├── CMakeLists.txt │ ├── array.cpp │ ├── array.hpp │ ├── atomic.cpp │ ├── atomic.hpp │ ├── basic_string.cpp │ ├── basic_string.hpp │ ├── bitset.cpp │ ├── bitset.hpp │ ├── boost │ ├── CMakeLists.txt │ ├── boost_variant.cpp │ └── boost_variant.hpp │ ├── chrono.cpp │ ├── chrono.hpp │ ├── cmake-config-module.cmake │ ├── common.hpp │ ├── complex.cpp │ ├── complex.hpp │ ├── cpp17 │ ├── CMakeLists.txt │ ├── optional.cpp │ ├── optional.hpp │ ├── variant.cpp │ └── variant.hpp │ ├── defer.cpp │ ├── defer.hpp │ ├── deque.cpp │ ├── deque.hpp │ ├── doctest.h │ ├── forward_list.cpp │ ├── forward_list.hpp │ ├── list.cpp │ ├── list.hpp │ ├── load_construct.cpp │ ├── load_construct.hpp │ ├── map.cpp │ ├── map.hpp │ ├── memory.cpp │ ├── memory.hpp │ ├── memory_cycles.cpp │ ├── memory_cycles.hpp │ ├── multimap.cpp │ ├── multimap.hpp │ ├── multiset.cpp │ ├── multiset.hpp │ ├── pair.cpp │ ├── pair.hpp │ ├── pod.cpp │ ├── pod.hpp │ ├── polymorphic.cpp │ ├── polymorphic.hpp │ ├── portability_test.cpp │ ├── portable_binary_archive.cpp │ ├── portable_binary_archive.hpp │ ├── priority_queue.cpp │ ├── priority_queue.hpp │ ├── queue.cpp │ ├── queue.hpp │ ├── run_portability_test.cmake │ ├── run_valgrind.sh │ ├── set.cpp │ ├── set.hpp │ ├── stack.cpp │ ├── stack.hpp │ ├── structs.cpp │ ├── structs.hpp │ ├── structs_minimal.cpp │ ├── structs_minimal.hpp │ ├── structs_specialized.cpp │ ├── structs_specialized.hpp │ ├── tuple.cpp │ ├── tuple.hpp │ ├── unordered_loads.cpp │ ├── unordered_loads.hpp │ ├── unordered_map.cpp │ ├── unordered_map.hpp │ ├── unordered_multimap.cpp │ ├── unordered_multimap.hpp │ ├── unordered_multiset.cpp │ ├── unordered_multiset.hpp │ ├── unordered_set.cpp │ ├── unordered_set.hpp │ ├── user_data_adapters.cpp │ ├── user_data_adapters.hpp │ ├── valarray.cpp │ ├── valarray.hpp │ ├── vector.cpp │ ├── vector.hpp │ ├── versioning.cpp │ └── versioning.hpp └── greenX-6ff8a00 ├── .github └── workflows │ └── action.yml ├── .gitignore ├── CMakeLists.txt ├── Doxyfile ├── GX-AnalyticContinuation ├── CMakeLists.txt └── src │ ├── pade_approximant.f90 │ └── test_pade_approximant.f90 ├── GX-LAPW └── README.md ├── GX-LocalizedBasis └── README.md ├── GX-PAW └── README.md ├── GX-PlaneWaves └── README.md ├── GX-TimeFrequency ├── CMakeLists.txt ├── README.md ├── api │ ├── api_utilities.f90 │ └── gx_minimax.f90 ├── src │ ├── gx_common.h │ ├── minimax_grids.F90 │ ├── minimax_omega.F90 │ ├── minimax_tau.F90 │ └── minimax_utils.F90 ├── test │ ├── conftest.py │ ├── test_gx_minimax_grid.f90 │ ├── test_gx_minimax_grid.py │ └── test_gx_tabulate_minimax.py └── utilities │ └── gx_tabulate_minimax.F90 ├── GX-common ├── CMakeLists.txt └── src │ ├── constants.f90 │ ├── 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