mirror of
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197 lines
8.3 KiB
Plaintext
197 lines
8.3 KiB
Plaintext
bin/atom
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bin/hydrogen
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bin/sirius.scf
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bin/unit_cell_tools
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bin/upf1_to_json.py
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bin/upf2_to_json.py
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bin/upf_to_json
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bin/upf_to_json.py
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include/sirius/input_schema.hpp
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include/sirius/sirius.mod
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include/sirius/src/_header_file_template.hpp
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include/sirius/src/api/error_codes.hpp
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include/sirius/src/api/sirius_c_headers.h
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include/sirius/src/beta_projectors/beta_projectors.hpp
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include/sirius/src/beta_projectors/beta_projectors_base.hpp
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include/sirius/src/beta_projectors/beta_projectors_gradient.hpp
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include/sirius/src/beta_projectors/beta_projectors_strain_deriv.hpp
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include/sirius/src/context/config.hpp
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include/sirius/src/context/simulation_context.hpp
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include/sirius/src/context/simulation_parameters.hpp
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include/sirius/src/core/acc/acc.hpp
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include/sirius/src/core/acc/acc_blas.hpp
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include/sirius/src/core/acc/acc_blas_api.hpp
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include/sirius/src/core/acc/acc_common.hpp
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include/sirius/src/core/acc/acc_lapack.hpp
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include/sirius/src/core/acc/acc_runtime.hpp
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include/sirius/src/core/acc/cuda_timer.hpp
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include/sirius/src/core/acc/cusolver.hpp
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include/sirius/src/core/acc/diag_mm.hpp
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include/sirius/src/core/acc/magma.hpp
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include/sirius/src/core/acc/magma_threadsetting.h
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include/sirius/src/core/acc/nvtx_profiler.hpp
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include/sirius/src/core/acc/rocsolver.hpp
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include/sirius/src/core/any_ptr.hpp
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include/sirius/src/core/cmd_args.hpp
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include/sirius/src/core/constants.hpp
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include/sirius/src/core/env/env.hpp
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include/sirius/src/core/fft/fft.hpp
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include/sirius/src/core/fft/fft3d_grid.hpp
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include/sirius/src/core/fft/gvec.hpp
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include/sirius/src/core/hdf5_tree.hpp
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include/sirius/src/core/json.hpp
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include/sirius/src/core/la/blacs_grid.hpp
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include/sirius/src/core/la/blas_lapack.h
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include/sirius/src/core/la/dmatrix.hpp
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include/sirius/src/core/la/eigenproblem.hpp
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include/sirius/src/core/la/eigensolver.hpp
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include/sirius/src/core/la/inverse_sqrt.hpp
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include/sirius/src/core/la/linalg.hpp
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include/sirius/src/core/la/linalg_base.hpp
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include/sirius/src/core/la/linalg_spla.hpp
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include/sirius/src/core/la/scalapack.h
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include/sirius/src/core/math_tools.hpp
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include/sirius/src/core/memory.hpp
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include/sirius/src/core/mpi/communicator.hpp
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include/sirius/src/core/mpi/mpi_grid.hpp
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include/sirius/src/core/mpi/pstdout.hpp
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include/sirius/src/core/nlohmann_json.hpp
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include/sirius/src/core/omp.hpp
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include/sirius/src/core/ostream_tools.hpp
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include/sirius/src/core/packed_index.hpp
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include/sirius/src/core/power.hpp
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include/sirius/src/core/profiler.hpp
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include/sirius/src/core/r3/r3.hpp
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include/sirius/src/core/rt_graph.hpp
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include/sirius/src/core/rte/rte.hpp
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include/sirius/src/core/serialize_mdarray.hpp
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include/sirius/src/core/serializer.hpp
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include/sirius/src/core/sf/sbessel.hpp
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include/sirius/src/core/sf/specfunc.hpp
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include/sirius/src/core/sht/gaunt.hpp
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include/sirius/src/core/sht/lebedev_grids.hpp
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include/sirius/src/core/sht/sht.hpp
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include/sirius/src/core/sirius_version.hpp
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include/sirius/src/core/splindex.hpp
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include/sirius/src/core/string_tools.hpp
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include/sirius/src/core/strong_type.hpp
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include/sirius/src/core/system_tools.hpp
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include/sirius/src/core/time_tools.hpp
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include/sirius/src/core/traits.hpp
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include/sirius/src/core/typedefs.hpp
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include/sirius/src/core/wf/wave_functions.hpp
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include/sirius/src/density/augmentation_operator.hpp
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include/sirius/src/density/density.hpp
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include/sirius/src/density/density_matrix.hpp
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include/sirius/src/density/occupation_matrix.hpp
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include/sirius/src/dft/dft_ground_state.hpp
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include/sirius/src/dft/energy.hpp
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include/sirius/src/dft/lattice_relaxation.hpp
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include/sirius/src/dft/smearing.hpp
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include/sirius/src/function3d/field4d.hpp
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include/sirius/src/function3d/make_periodic_function.hpp
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include/sirius/src/function3d/paw_field4d.hpp
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include/sirius/src/function3d/periodic_function.hpp
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include/sirius/src/function3d/smooth_periodic_function.hpp
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include/sirius/src/function3d/spheric_function.hpp
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include/sirius/src/function3d/spheric_function_set.hpp
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include/sirius/src/geometry/force.hpp
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include/sirius/src/geometry/non_local_functor.hpp
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include/sirius/src/geometry/stress.hpp
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include/sirius/src/geometry/wavefunction_strain_deriv.hpp
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include/sirius/src/hamiltonian/check_wave_functions.hpp
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include/sirius/src/hamiltonian/davidson.hpp
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include/sirius/src/hamiltonian/diagonalize.hpp
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include/sirius/src/hamiltonian/diagonalize_fp.hpp
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include/sirius/src/hamiltonian/diagonalize_pp.hpp
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include/sirius/src/hamiltonian/generate_subspace_matrix.hpp
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include/sirius/src/hamiltonian/hamiltonian.hpp
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include/sirius/src/hamiltonian/initialize_subspace.hpp
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include/sirius/src/hamiltonian/local_operator.hpp
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include/sirius/src/hamiltonian/non_local_operator.hpp
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include/sirius/src/hamiltonian/non_local_operator_base.hpp
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include/sirius/src/hamiltonian/pseudopotential_hmatrix.hpp
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include/sirius/src/hamiltonian/residuals.hpp
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include/sirius/src/hubbard/hubbard.hpp
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include/sirius/src/hubbard/hubbard_matrix.hpp
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include/sirius/src/k_point/k_point.hpp
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include/sirius/src/k_point/k_point_set.hpp
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include/sirius/src/lapw/generate_alm_block.hpp
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include/sirius/src/lapw/generate_gvec_ylm.hpp
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include/sirius/src/lapw/generate_sbessel_mt.hpp
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include/sirius/src/lapw/matching_coefficients.hpp
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include/sirius/src/lapw/step_function.hpp
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include/sirius/src/lapw/sum_fg_fl_yg.hpp
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include/sirius/src/mixer/anderson_mixer.hpp
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include/sirius/src/mixer/anderson_stable_mixer.hpp
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include/sirius/src/mixer/broyden2_mixer.hpp
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include/sirius/src/mixer/linear_mixer.hpp
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include/sirius/src/mixer/mixer.hpp
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include/sirius/src/mixer/mixer_factory.hpp
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include/sirius/src/mixer/mixer_functions.hpp
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include/sirius/src/multi_cg/multi_cg.hpp
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include/sirius/src/nlcglib/adaptor.hpp
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include/sirius/src/nlcglib/apply_hamiltonian.hpp
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include/sirius/src/nlcglib/call_nlcg.hpp
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include/sirius/src/nlcglib/inverse_overlap.hpp
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include/sirius/src/nlcglib/overlap.hpp
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include/sirius/src/nlcglib/preconditioner/diag_mm.hpp
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include/sirius/src/nlcglib/preconditioner/ultrasoft_precond_k.hpp
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include/sirius/src/nlcglib/ultrasoft_precond.hpp
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include/sirius/src/potential/potential.hpp
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include/sirius/src/potential/xc_functional.hpp
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include/sirius/src/potential/xc_functional_base.hpp
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include/sirius/src/radial/radial_grid.hpp
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include/sirius/src/radial/radial_integrals.hpp
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include/sirius/src/radial/radial_solver.hpp
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include/sirius/src/radial/spline.hpp
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include/sirius/src/sirius.hpp
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include/sirius/src/symmetry/check_gvec.hpp
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include/sirius/src/symmetry/crystal_symmetry.hpp
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include/sirius/src/symmetry/get_irreducible_reciprocal_mesh.hpp
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include/sirius/src/symmetry/lattice.hpp
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include/sirius/src/symmetry/rotation.hpp
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include/sirius/src/symmetry/symmetrize_density_matrix.hpp
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include/sirius/src/symmetry/symmetrize_field4d.hpp
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include/sirius/src/symmetry/symmetrize_forces.hpp
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include/sirius/src/symmetry/symmetrize_mt_function.hpp
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include/sirius/src/symmetry/symmetrize_occupation_matrix.hpp
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include/sirius/src/symmetry/symmetrize_pw_function.hpp
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include/sirius/src/symmetry/symmetrize_stress_tensor.hpp
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include/sirius/src/testing.hpp
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include/sirius/src/unit_cell/atom.hpp
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include/sirius/src/unit_cell/atom_symmetry_class.hpp
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include/sirius/src/unit_cell/atom_type.hpp
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include/sirius/src/unit_cell/atom_type_base.hpp
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include/sirius/src/unit_cell/atomic_data.hpp
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include/sirius/src/unit_cell/basis_functions_index.hpp
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include/sirius/src/unit_cell/hubbard_orbitals_descriptor.hpp
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include/sirius/src/unit_cell/radial_functions_index.hpp
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include/sirius/src/unit_cell/unit_cell.hpp
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include/sirius/src/vcsqnm/historylist.hpp
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include/sirius/src/vcsqnm/periodic_optimizer.hpp
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include/sirius/src/vcsqnm/sqnm.hpp
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include/sirius/version.hpp
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lib/cmake/sirius/siriusConfig.cmake
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lib/cmake/sirius/siriusConfigVersion.cmake
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lib/cmake/sirius/siriusTargets-%%CMAKE_BUILD_TYPE%%.cmake
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lib/cmake/sirius/siriusTargets.cmake
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lib/cmake/sirius_cxx/cudalibs_target.cmake
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lib/cmake/sirius_cxx/hdf5_target.cmake
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lib/cmake/sirius_cxx/modules/FindCRAY_LIBSCI.cmake
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lib/cmake/sirius_cxx/modules/FindElpa.cmake
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lib/cmake/sirius_cxx/modules/FindLibSPG.cmake
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lib/cmake/sirius_cxx/modules/FindLibVDWXC.cmake
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lib/cmake/sirius_cxx/modules/FindLibXC.cmake
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lib/cmake/sirius_cxx/modules/FindMAGMA.cmake
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lib/cmake/sirius_cxx/modules/FindSCALAPACK.cmake
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lib/cmake/sirius_cxx/modules/Findmpi4py.cmake
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lib/cmake/sirius_cxx/modules/GitSubmodule.cmake
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lib/cmake/sirius_cxx/sirius_cxxConfig.cmake
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lib/cmake/sirius_cxx/sirius_cxxConfigVersion.cmake
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lib/cmake/sirius_cxx/sirius_cxxTargets-%%CMAKE_BUILD_TYPE%%.cmake
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lib/cmake/sirius_cxx/sirius_cxxTargets.cmake
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lib/libsirius.so
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lib/libsirius_cxx.so
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@dir include/sirius/src/core/gpu_kernels
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