├── .clang-format ├── .flake8 ├── .github └── workflows │ ├── apt_deps.sh │ ├── basic_tests.yml │ ├── build_docs.yml │ ├── cmake_script.sh │ ├── get_base.py │ ├── gpaw_blas_siteconfig.py │ ├── gpaw_siteconfig.py │ ├── gpaw_tests.yml │ ├── lint.yaml │ ├── load_conda.sh │ ├── mm_install_mpi.sh │ ├── mm_install_torch.sh │ ├── mpi_apt_deps.sh │ ├── mpi_tests.yml │ ├── mpi_testsv2.yml │ ├── nodef_condarc │ ├── nompi_siteconfig.py │ ├── publish.yml │ ├── run_core_ci.sh │ ├── run_gpaw_ci.sh │ ├── run_gpaw_mpi_ci.sh │ ├── run_gpaw_tests.sh │ ├── run_local_pip.sh │ ├── run_mpi_tests.sh │ ├── run_tests.sh │ ├── setup_gpaw.sh │ ├── setup_gpaw_nompi.sh │ └── tests.yml ├── .gitignore ├── .pre-commit-config.yaml ├── LICENSE ├── MANIFEST.in ├── NOTICE ├── README.md ├── ciderpress ├── __init__.py ├── data │ ├── __init__.py │ ├── expnt_maxs.npy │ └── expnt_mins.npy ├── dft │ ├── __init__.py │ ├── baselines.py │ ├── debug_numint.py │ ├── density_util.py │ ├── feat_normalizer.py │ ├── grids_indexer.py │ ├── lcao_convolutions.py │ ├── lcao_interpolation.py │ ├── lcao_nldf_generator.py │ ├── model_utils.py │ ├── plans.py │ ├── pwutil.py │ ├── settings.py │ ├── sph_harm_coeff.py │ ├── tests │ │ ├── __init__.py │ │ ├── debug_normalizers.py │ │ ├── test_baselines.py │ │ ├── test_convolutions.py │ │ ├── test_feat_normalizer.py │ │ ├── test_grids_indexer.py │ │ ├── test_interpolation.py │ │ ├── test_plans.py │ │ ├── test_sph_harm_coeff.py │ │ ├── test_transform_data.py │ │ └── test_ueg.py │ ├── transform_data.py │ ├── xc_evaluator.py │ ├── xc_evaluator2.py │ └── xc_torch.py ├── external │ ├── __init__.py │ └── sgx_tools.py ├── gpaw │ ├── __init__.py │ ├── atom_descriptor_utils.py │ ├── atom_utils.py │ ├── calculator.py │ ├── cider_fft.py │ ├── cider_kernel.py │ ├── cider_paw.py │ ├── cider_sl.py │ ├── config.py │ ├── descriptors.py │ ├── fit_paw_gauss_pot.py │ ├── gpaw_grids.py │ ├── interp_paw.py │ ├── nldf_interface.py │ ├── tests │ │ ├── __init__.py │ │ ├── test_basic_calc.py │ │ ├── test_descriptors.py │ │ ├── test_fe_force.py │ │ ├── test_fe_stress.py │ │ ├── test_gpaw_grids.py │ │ ├── test_nldf_interface.py │ │ ├── test_pp_force.py │ │ ├── test_read_write.py │ │ ├── test_si_force.py │ │ └── test_si_stress.py │ └── xc_tools.py ├── lib │ ├── CMakeLists.txt │ ├── __init__.py │ ├── fft_plan.py │ ├── fft_wrapper │ │ ├── CMakeLists.txt │ │ ├── cider_fft.c │ │ ├── cider_fft.h │ │ ├── cider_mpi_fft.c │ │ ├── cider_mpi_fft.h │ │ └── config.h.in │ ├── load.py │ ├── mod_cider │ │ ├── CMakeLists.txt │ │ ├── cider_coefs.c │ │ ├── cider_grids.c │ │ ├── conv_interpolation.c │ │ ├── conv_interpolation.h │ │ ├── convolutions.c │ │ ├── convolutions.h │ │ ├── debug_numint.c │ │ ├── fast_sdmx.c │ │ ├── fast_sdmx.h │ │ ├── fblas.h │ │ ├── frac_lapl.c │ │ ├── model_utils.c │ │ ├── pbc_tools.c │ │ ├── pyscf_gto.h │ │ ├── sph_harm.c │ │ ├── sph_harm.h │ │ ├── spline.c │ │ └── spline.h │ ├── mpi_fft_plan.py │ ├── numint_cider │ │ ├── CMakeLists.txt │ │ └── nr_numint.c │ ├── pwutil │ │ ├── CMakeLists.txt │ │ ├── config.h.in │ │ ├── gpaw_interface.c │ │ ├── gpaw_interface.h │ │ ├── grid_util.c │ │ ├── nldf_fft_core.c │ │ ├── nldf_fft_core.h │ │ ├── nldf_fft_mpi.c │ │ ├── nldf_fft_mpi.h │ │ ├── nldf_fft_serial.c │ │ └── nldf_fft_serial.h │ ├── sbt │ │ ├── CMakeLists.txt │ │ ├── sbt.c │ │ └── sbt.h │ ├── tests │ │ ├── __init__.py │ │ ├── tests_fft_plan.py │ │ └── tests_mpi_fft_plan.py │ └── xc_utils │ │ ├── CMakeLists.txt │ │ └── libxc_baselines.c ├── models │ ├── __init__.py │ ├── dft_kernel.py │ ├── kernel_plans │ │ ├── __init__.py │ │ ├── arbf_exchange.py │ │ ├── kernel_tools.py │ │ ├── map_tools.py │ │ ├── plan_template.py │ │ └── settings_example.yaml │ ├── kernels.py │ ├── tests │ │ └── test_kernels.py │ └── train.py └── pyscf │ ├── __init__.py │ ├── analyzers.py │ ├── debug_numint.py │ ├── descriptors.py │ ├── dft.py │ ├── frac_lapl.py │ ├── gen_cider_grid.py │ ├── nldf_convolutions.py │ ├── numint.py │ ├── pbc │ ├── __init__.py │ ├── dft.py │ ├── numint.py │ ├── sdmx_fft.py │ ├── tests │ │ ├── test_fft.py │ │ ├── test_sdmx_fft.py │ │ └── test_util.py │ └── util.py │ ├── rks_grad.py │ ├── sdmx.py │ ├── sdmx_slow.py │ ├── tests │ ├── __init__.py │ ├── old_test_nldf.py │ ├── test_frac_lapl.py │ ├── test_functionals.py │ ├── test_nldf.py │ ├── test_rks_grad.py │ ├── test_sdmx.py │ ├── test_sdmx_slow.py │ ├── test_sl.py │ ├── test_uks_grad.py │ └── utils_for_test.py │ └── uks_grad.py ├── docs ├── Doxyfile.in ├── Makefile ├── _templates │ └── layout.html ├── c_extensions │ ├── c_extensions.rst │ └── pwutil.rst ├── ciderpress │ ├── dft │ │ ├── dft.rst │ │ ├── feat_normalizer.rst │ │ ├── plans.rst │ │ ├── settings.rst │ │ ├── transform_data.rst │ │ └── xc_evaluator.rst │ ├── gpaw │ │ ├── calculator.rst │ │ └── gpaw.rst │ ├── models │ │ ├── dft_kernel.rst │ │ ├── kernel_tools.rst │ │ ├── kernels.rst │ │ ├── models.rst │ │ └── train.rst │ └── pyscf │ │ ├── analyzers.rst │ │ ├── descriptors.rst │ │ ├── dft.rst │ │ ├── pbc │ │ └── dft.rst │ │ └── 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