LICENSE
README.md
requirements.txt
setup.py
src/jahn_teller_dynamics/Exe.py
src/jahn_teller_dynamics/__init__.py
src/jahn_teller_dynamics/calculate_spectrum.py
src/jahn_teller_dynamics/jtd_run.py
src/jahn_teller_dynamics/vertical_excitation.py
src/jahn_teller_dynamics.egg-info/PKG-INFO
src/jahn_teller_dynamics.egg-info/SOURCES.txt
src/jahn_teller_dynamics.egg-info/dependency_links.txt
src/jahn_teller_dynamics.egg-info/entry_points.txt
src/jahn_teller_dynamics.egg-info/requires.txt
src/jahn_teller_dynamics.egg-info/top_level.txt
src/jahn_teller_dynamics/io/__init__.py
src/jahn_teller_dynamics/io/electron_state_resolution.py
src/jahn_teller_dynamics/io/config/__init__.py
src/jahn_teller_dynamics/io/config/atom_parser.py
src/jahn_teller_dynamics/io/config/constants.py
src/jahn_teller_dynamics/io/config/field_parser.py
src/jahn_teller_dynamics/io/config/lvc_config.py
src/jahn_teller_dynamics/io/config/parameter_extractor.py
src/jahn_teller_dynamics/io/config/parser.py
src/jahn_teller_dynamics/io/config/pvc_config.py
src/jahn_teller_dynamics/io/config/reader.py
src/jahn_teller_dynamics/io/config/section_detector.py
src/jahn_teller_dynamics/io/config/writer.py
src/jahn_teller_dynamics/io/file_io/__init__.py
src/jahn_teller_dynamics/io/file_io/csv_reader.py
src/jahn_teller_dynamics/io/file_io/csv_writer.py
src/jahn_teller_dynamics/io/file_io/hamiltonian_npz.py
src/jahn_teller_dynamics/io/file_io/npz_reader.py
src/jahn_teller_dynamics/io/file_io/results_formatter.py
src/jahn_teller_dynamics/io/file_io/vasp.py
src/jahn_teller_dynamics/io/file_io/xml_parser.py
src/jahn_teller_dynamics/io/theory/__init__.py
src/jahn_teller_dynamics/io/theory/builder.py
src/jahn_teller_dynamics/io/theory/calculator.py
src/jahn_teller_dynamics/io/utils/__init__.py
src/jahn_teller_dynamics/io/utils/file_utils.py
src/jahn_teller_dynamics/io/utils/path_manager.py
src/jahn_teller_dynamics/io/utils/run_context.py
src/jahn_teller_dynamics/io/utils/safe_numeric_expr.py
src/jahn_teller_dynamics/io/utils/timestamp_print.py
src/jahn_teller_dynamics/io/visualization/__init__.py
src/jahn_teller_dynamics/io/visualization/plotter.py
src/jahn_teller_dynamics/io/workflow/__init__.py
src/jahn_teller_dynamics/io/workflow/orchestrator.py
src/jahn_teller_dynamics/math_utils/__init__.py
src/jahn_teller_dynamics/math_utils/braket_formalism.py
src/jahn_teller_dynamics/math_utils/eigen_solver.py
src/jahn_teller_dynamics/math_utils/maths.py
src/jahn_teller_dynamics/math_utils/matrix_mechanics.py
src/jahn_teller_dynamics/math_utils/slepc_eigen_solver.py
src/jahn_teller_dynamics/physics/__init__.py
src/jahn_teller_dynamics/physics/constants.py
src/jahn_teller_dynamics/physics/jahn_teller_theory.py
src/jahn_teller_dynamics/physics/quantum_physics.py
src/jahn_teller_dynamics/physics/quantum_system.py
src/jahn_teller_dynamics/physics/hamiltonians/__init__.py
src/jahn_teller_dynamics/physics/hamiltonians/djt_hamiltonian.py
src/jahn_teller_dynamics/physics/hamiltonians/djt_polynomial_hamiltonian.py
src/jahn_teller_dynamics/physics/hamiltonians/djt_polynomial_hamiltonian_grouped.py
src/jahn_teller_dynamics/physics/hamiltonians/field_interactions.py
src/jahn_teller_dynamics/physics/hamiltonians/lvc_hamiltonian.py
src/jahn_teller_dynamics/physics/hamiltonians/spin_orbit.py
src/jahn_teller_dynamics/physics/models/__init__.py
src/jahn_teller_dynamics/physics/models/constrained_multimode_phonon.py
src/jahn_teller_dynamics/physics/models/lvc_model.py
src/jahn_teller_dynamics/physics/models/multi_config_electron.py
src/jahn_teller_dynamics/physics/models/operator_manager.py
src/jahn_teller_dynamics/physics/models/orbital_spin_electron.py
src/jahn_teller_dynamics/physics/models/position_expr_parser.py
src/jahn_teller_dynamics/physics/models/pvc_model.py
src/jahn_teller_dynamics/physics/models/reduction_factors.py
src/jahn_teller_dynamics/physics/models/system_builder.py
src/jahn_teller_dynamics/physics/numerics/__init__.py
src/jahn_teller_dynamics/physics/numerics/observables.py
src/jahn_teller_dynamics/spectrum/__init__.py
src/jahn_teller_dynamics/spectrum/builder.py
src/jahn_teller_dynamics/spectrum/calculator.py
src/jahn_teller_dynamics/spectrum/config.py
src/scripts_for_work/APES_study.py
src/scripts_for_work/Exe.py
src/scripts_for_work/Exe_py_cikk_SOC_interpolation.py
src/scripts_for_work/Exe_py_cikk_SiV_exp_comp.py
src/scripts_for_work/Exe_py_cikk_SnV_exp_comp.py
src/scripts_for_work/Exe_py_cikk_band_str.py
src/scripts_for_work/Exe_py_cikk_excitation_energy.py
src/scripts_for_work/Exe_py_cikk_schem_diag_plot.py
src/scripts_for_work/Exe_py_cikk_schem_diag_plot_advanced.py
src/scripts_for_work/Exe_py_cikk_slice.py
src/scripts_for_work/Exe_py_cikk_transition_intensities.py
src/scripts_for_work/Exe_py_cikkt_g_apes.py
src/scripts_for_work/Group_4_cikk_SiV_exp_comp.py
src/scripts_for_work/Group_4_cikk_SnV_exp_comp.py
src/scripts_for_work/electron_system_plt.py
src/scripts_for_work/equations.py
tests/test_adjacent_order_matrix_builder.py
tests/test_basis_reordering.py
tests/test_basis_reordering_real.py
tests/test_block_diag_matching.py
tests/test_block_diagonalization.py
tests/test_calc_eigen_vals_vects.py
tests/test_constrained_fock_build_timing.py
tests/test_constrained_fock_ladder_unified.py
tests/test_constrained_multimode_phonon.py
tests/test_constrained_multimode_position_expressions.py
tests/test_djt_hamiltonian_sparse_vs_dense.py
tests/test_djt_polynomial_vs_exe_tree.py
tests/test_eigenvalue_comparison.py
tests/test_eigenvector_comparison.py
tests/test_eigenvector_matching.py
tests/test_electron_state_labels.py
tests/test_energy_cutoff_fock_basis.py
tests/test_exact_eigenvector_match.py
tests/test_exe_tree_sparse_integration.py
tests/test_exe_tree_sparse_vs_dense.py
tests/test_exe_workflow_dense_vs_sparse.py
tests/test_expectation_value_sparse.py
tests/test_grouped_polynomial_hamiltonian.py
tests/test_hamiltonian_hermiticity_check.py
tests/test_hamiltonian_npz.py
tests/test_hosc_eigen_states_equivalence.py
tests/test_memory_usage.py
tests/test_methoxy_coupling_polinom_evaluation.py
tests/test_methoxy_multimode_position_commutation.py
tests/test_methoxy_permutation_commuting.py
tests/test_multi_config_electron_lvc.py
tests/test_non_hermitian_eigensolver.py
tests/test_operator_permutation.py
tests/test_operator_permutation_eigenstates.py
tests/test_orbital_spin_electron.py
tests/test_p_factor_dense_vs_sparse.py
tests/test_p_reduction_factor.py
tests/test_parse_complex_coeff.py
tests/test_per_mode_maximum_quanta.py
tests/test_performance_dense_vs_sparse.py
tests/test_permutation.py
tests/test_permutation_logic.py
tests/test_permutation_matrix.py
tests/test_polinom_permutation.py
tests/test_polynomial_coupling_parallel.py
tests/test_position_expr_parser.py
tests/test_pvc_config_eigensolver.py
tests/test_pvc_config_phonon_encut.py
tests/test_pvc_eigensolver_config.py
tests/test_reduce_hilbert_space_phonon.py
tests/test_soc_term_comparison.py
tests/test_sparse_dense_exact_match.py
tests/test_sparse_eigsh_helpers.py
tests/test_sparse_matrix.py
tests/test_sparse_solver_eigenvalues.py
tests/test_sparse_vectors.py
tests/test_sparse_vs_dense.py
tests/test_use_sparse_config.py