| Type | Location | Extends | Description |
|---|---|---|---|
| aimd_keywords_t | mqc_calculation_keywords | None | Ab initio molecular dynamics keywords |
| atomic_basis_type | mqc_cgto | None | Atomic basis set data structure |
| basis_file_t | mqc_basis_file_reader | None | Container for basis set file contents |
| bond_t | mqc_physical_fragment | None | Bond definition with atom indices, order, and broken status |
| calculation_result_t | mqc_result_types | None | Container for quantum chemistry calculation results |
| cc_config_t | mqc_method_config | None | Coupled-cluster specific settings (CCSD, CCSD(T), CC2, CC3, etc.) |
| cc_energy_t | mqc_result_types | None | Container for coupled cluster energy components |
| cgto_type | mqc_cgto | None | Contracted Gaussian type orbital (CGTO) data structure |
| cli_args_type | mqc_cli_parser | None | Container for parsed command line arguments |
| correlation_config_t | mqc_method_config | None | Shared settings for all post-HF correlation methods |
| dft_config_t | mqc_method_config | None | Configuration for Kohn-Sham DFT method Note: SCF settings (convergence, DIIS) come from scf_config_t |
| dft_method_t | mqc_method_dft | qc_method_t | DFT method implementation |
| dft_options_t | mqc_method_dft | None | DFT calculation options |
| displaced_geometry_t | mqc_finite_differences | None | Container for a single displaced geometry |
| driver_config_t | mqc_config_adapter | None | |
| energy_t | mqc_result_types | None | Container for quantum chemistry energy components |
| error_t | mqc_error | None | |
| f12_config_t | mqc_method_config | None | Settings for explicitly correlated F12 methods (MP2-F12, CCSD-F12, etc.) |
| fragment_lookup_t | mqc_fragment_lookup | None | Hash-based lookup table for O(1) fragment index retrieval |
| geometry_type | mqc_geometry | None | Molecular geometry data structure |
| gmbe_context_t | mqc_many_body_expansion | many_body_expansion_t | Generalized Many-Body Expansion for overlapping fragments |
| hash_entry_t | mqc_fragment_lookup | None | Single entry in hash table (private helper type) |
| hessian_keywords_t | mqc_calculation_keywords | None | Hessian calculation keywords |
| hf_method_t | mqc_method_hf | qc_method_t | Hartree-Fock method implementation |
| hf_options_t | mqc_method_hf | None | Hartree-Fock calculation options |
| input_fragment_t | mqc_config_parser | None | Input fragment definition with charge, multiplicity, and atom indices This is the parsed representation from the input file, not the computational fragment |
| json_output_data_t | mqc_json_output_types | None | Unified container for all JSON output data |
| many_body_expansion_t | mqc_many_body_expansion | None | Abstract base for all many-body expansion methods |
| mbe_context_t | mqc_many_body_expansion | many_body_expansion_t | Standard Many-Body Expansion for non-overlapping fragments |
| mbe_result_t | mqc_result_types | None | Container for Many-Body Expansion aggregated results |
| mcscf_config_t | mqc_method_config | None | Configuration for MCSCF/CASSCF method |
| mcscf_method_t | mqc_method_mcscf | qc_method_t | MCSCF/CASSCF method implementation |
| mcscf_options_t | mqc_method_mcscf | None | MCSCF/CASSCF calculation options |
| method_config_t | mqc_method_config | None | Master configuration containing all method-specific configs |
| method_factory_t | mqc_method_factory | None | Factory for creating quantum chemistry method instances |
| molecular_basis_type | mqc_cgto | None | Molecular basis set data structure (assembled basis) |
| molecule_t | mqc_config_parser | None | Single molecule definition with structure, geometry, fragments, and connectivity |
| mp2_energy_t | mqc_result_types | None | Container for MP2 energy components (SS/OS) |
| mpi_comms_t | mqc_mpi_comms | None | Container for MPI communicators |
| mqc_config_t | mqc_config_parser | None | Complete configuration from .mqc file |
| physical_fragment_t | mqc_physical_fragment | None | Physical molecular fragment with atomic coordinates and properties |
| qc_method_t | mqc_method_base | None | Abstract base type for all quantum chemistry methods |
| resources_t | mqc_resources | None | Container for calculation resources |
| scf_config_t | mqc_method_config | None | Shared SCF settings for HF and DFT methods |
| scf_keywords_t | mqc_calculation_keywords | None | SCF calculation keywords (placeholder for future use) |
| system_geometry_t | mqc_physical_fragment | None | Complete molecular system geometry for fragment-based calculations |
| thermochemistry_result_t | mqc_thermochemistry | None | Container for thermochemistry calculation results |
| xtb_config_t | mqc_method_config | None | Configuration for semi-empirical xTB methods |
| xtb_method_t | mqc_method_xtb | qc_method_t | Extended Tight-Binding (xTB) method implementation |