Modules

ModuleSource FileDescription
mqc_basis_file_reader mqc_basis_file_reader.f90

Module for reading and parsing GAMESS formatted basis set files
mqc_basis_reader mqc_basis_reader.f90

Gaussian basis set parser and molecular basis construction

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mqc_basis_utils mqc_basis_utils.f90

Provides utilities for normalizing basis set names and locating basis set files

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mqc_calc_types mqc_calc_types.f90

Defines integer constants for calculation types to avoid string comparisons throughout the codebase. Provides conversion utilities between string representations and integer constants.
mqc_calculation_defaults mqc_calculation_defaults.f90

Provides compile-time constants for default calculation parameters. These defaults are used throughout the codebase when users don’t specify values. This single source of truth prevents divergence between serial and parallel paths.
mqc_calculation_interface mqc_calculation_interface.f90

Provides a clean interface for computing energies and forces that can be used by optimization algorithms, MD integrators, and MC samplers
mqc_calculation_keywords mqc_calculation_keywords.f90

Provides structured keyword types for calculation-specific settings These types are embedded in driver_config_t to organize keywords by category
mqc_cgto mqc_cgto.f90

Defines data structures for cartesian contracted Gaussian type orbitals (CGTOs)
mqc_cli_parser mqc_cli_parser.f90

Handles parsing of command line options including geometry files, basis set specifications, and help/usage display. Parsed command line arguments container Main argument parsing routine Display program usage information Standardize basis set names Locate basis set files
mqc_combinatorics mqc_combinatorics.f90

Provides pure combinatorial functions for generating molecular fragments including binomial coefficients, combinations, and fragment counting Binomial coefficient calculation Calculate total number of fragments Generate sequential monomer indices Generate all fragments up to max level Generate all combinations of size r Generate next combination in sequence Initialize combination to [1,2,…,k] Generate next combination (alternate interface) Debug utility to print combinations Calculate minimal distances for all fragments
mqc_config_adapter mqc_config_adapter.f90

Provides conversion utilities from mqc_config_t to driver-compatible structures Minimal config for driver Convert log level string to integer Check for overlapping fragments (for testing)

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mqc_config_parser mqc_config_parser.F90

Parses section-based input files with %section…end blocks This is the new format generated by mqc_prep.py
   mqc_config_parser_basic_sections mqc_config_parser_basic_sections.f90
   mqc_config_parser_calc_settings mqc_config_parser_calc_settings.f90
   mqc_config_parser_fragments mqc_config_parser_fragments.f90
   mqc_config_parser_molecules mqc_config_parser_molecules.f90
   mqc_config_parser_structure mqc_config_parser_structure.f90
mqc_driver mqc_driver.f90

Handles both fragmented (many-body expansion) and unfragmented calculations with MPI parallelization and node-based work distribution. Main entry point for all calculations Multi-molecule calculation dispatcher
mqc_elements mqc_elements.f90

Provides atomic numbers, element symbols, and atomic masses for the complete periodic table (elements 1-118) with conversion functions between representations. Convert element symbol to atomic number Convert atomic number to element symbol Get atomic mass by atomic number
mqc_error mqc_error.f90

Error codes
mqc_finite_differences mqc_finite_differences.f90

Provides utilities for generating perturbed geometries and computing numerical derivatives via finite differences (gradients, Hessians, etc.) Generate forward/backward displacements Container for displaced geometry Compute Hessian from gradient differences Compute dipole derivatives from dipole differences Copy and displace geometry Re-export for backward compatibility
mqc_frag_utils mqc_frag_utils.f90

Provides combinatorial functions and algorithms for generating molecular fragments, managing fragment lists, and performing many-body expansion calculations.

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mqc_fragment_lookup mqc_fragment_lookup.f90

Provides O(1) hash table for mapping monomer combinations to fragment indices Hash-based lookup table type
mqc_geometry mqc_geometry.f90

Defines the geometry data structure for molecular systems
mqc_gmbe_fragment_distribution_scheme mqc_gmbe_fragment_distribution_scheme.f90

Implements fragment distribution schemes for GMBE calculations with overlapping fragments Handles both serial and MPI-parallelized distribution of monomers and intersection fragments PIE-based serial processor PIE-based MPI coordinator
mqc_gmbe_utils mqc_gmbe_utils.f90

Provides functions for computing fragment intersections, generating k-way intersections, and enumerating PIE (Principle of Inclusion-Exclusion) terms for GMBE calculations with overlapping molecular fragments. Find shared atoms between two fragments Generate all k-way intersections for GMBE Compute atom list for polymer (union of fragments) Generate intersections for polymers DFS-based PIE coefficient enumeration Print GMBE energy breakdown Print GMBE gradient information Print debug information about GMBE intersections
mqc_io_helpers mqc_io_helpers.f90
mqc_json mqc_json.f90
mqc_json_output_types mqc_json_output_types.f90
mqc_json_writer mqc_json_writer.f90

Single entry point for all JSON output
mqc_libcint_interface mqc_libcint_interface.f90

Provides Fortran interface to the Libcint library for integral calculations
mqc_logo mqc_logo.f90

Provides the project branding sunflower logo and version information displayed at program startup. Display ASCII sunflower logo and project info
mqc_many_body_expansion mqc_many_body_expansion.f90

Provides an abstract base class for all many-body expansion methods with concrete implementations for standard MBE and generalized MBE (GMBE).
mqc_mbe mqc_mbe.f90

Implements hierarchical many-body expansion for fragment-based quantum chemistry calculations with MPI parallelization and energy/gradient computation. MBE energy with optional gradient and hessian GMBE energy with optional gradient and hessian
mqc_mbe_fragment_distribution_scheme mqc_mbe_fragment_distribution_scheme.F90

Implements hierarchical many-body expansion for fragment-based quantum chemistry calculations with MPI parallelization and energy/gradient computation.
   mpi_fragment_work_smod mqc_mbe_mpi_fragment_distribution_scheme.F90
   mqc_hessian_distribution_scheme mqc_mbe_fragment_distribution_scheme_hessian.F90
   mqc_serial_fragment_processor mqc_serial_fragment_processor.f90
   mqc_unfragmented_workflow mqc_unfragmented_workflow.f90
mqc_mbe_io mqc_mbe_io.f90

Non-JSON I/O utilities for MBE calculations JSON output has been centralized in mqc_json_writer module
mqc_method_base mqc_method_base.f90

Defines the common interface that all quantum chemistry methods must implement, providing a unified API for energy and gradient calculations. Abstract base type for all QC methods
mqc_method_config mqc_method_config.f90

Provides configuration types for all quantum chemistry methods. Uses composition pattern: method_config_t contains nested config types for each method family. The factory reads from the appropriate nested type.
mqc_method_dft mqc_method_dft.f90

Implements Kohn-Sham DFT quantum chemistry method Provides energy and gradient calculations using self-consistent field with exchange-correlation functionals.
mqc_method_factory mqc_method_factory.F90

Provides centralized creation of quantum chemistry method instances. The factory pattern encapsulates method instantiation and configuration, making it easy to add new methods without modifying calling code. Convenience function
mqc_method_hf mqc_method_hf.f90

Implements the Hartree-Fock quantum chemistry method Provides energy and gradient calculations using a basic SCF procedure.
mqc_method_mcscf mqc_method_mcscf.f90

Implements CASSCF/CASCI quantum chemistry methods Provides energy and gradient calculations using complete active space with optional perturbative corrections (CASPT2/NEVPT2).
mqc_method_types mqc_method_types.f90

Defines integer constants for quantum chemistry methods to avoid string comparisons throughout the codebase. Provides conversion utilities between string representations and integer constants.
mqc_method_xtb mqc_method_xtb.f90

Provides GFN1-xTB and GFN2-xTB methods via the tblite library, implementing the abstract method interface for energy and gradient calculations. XTB method implementation type
mqc_mpi_comms mqc_mpi_comms.f90

Container type for MPI communicators - extensible for future parallelism patterns
mqc_mpi_tags mqc_mpi_tags.f90

Module defining MPI communication tags for clarity and maintainability
mqc_physical_constants mqc_physical_constants.f90

Contains fundamental physical constants and unit conversion factors used throughout the metalquicha codebase.

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mqc_physical_fragment mqc_physical_fragment.f90

Physical molecular fragment representation and geometry handling

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mqc_program_limits mqc_program_limits.f90

Contains compile-time limits and default values for the metalquicha program. These are tunable parameter that control memory allocation and algorithm behavior.
mqc_resources mqc_resources.f90

Container type for calculation resources - extensible for future needs
mqc_result_types mqc_result_types.f90

Defines data structures for storing and managing results from quantum chemistry calculations including energies, gradients, and properties. MP2 energy components type Coupled cluster energy components type Energy components type Main result container type MBE aggregated result container type Send result over MPI Receive result over MPI
mqc_thermochemistry mqc_thermochemistry.f90

Computes thermodynamic properties from vibrational frequencies and molecular geometry.

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mqc_vibrational_analysis mqc_vibrational_analysis.f90

Computes vibrational frequencies from the mass-weighted Hessian matrix. Uses LAPACK eigenvalue decomposition via pic-blas interfaces.
mqc_xyz_reader mqc_xyz_reader.f90

Provides functions to parse standard XYZ format files containing atomic coordinates and element symbols for molecular structures. Read XYZ file from disk Parse XYZ data from string Split text into lines (for testing)
module~~graph~~ModuleGraph module~mpi_fragment_work_smod mpi_fragment_work_smod module~mqc_error mqc_error module~mpi_fragment_work_smod->module~mqc_error module~mqc_mbe_fragment_distribution_scheme mqc_mbe_fragment_distribution_scheme module~mpi_fragment_work_smod->module~mqc_mbe_fragment_distribution_scheme module~mqc_basis_file_reader mqc_basis_file_reader module~mqc_basis_file_reader->module~mqc_error pic_types pic_types module~mqc_basis_file_reader->pic_types module~mqc_basis_reader mqc_basis_reader module~mqc_basis_reader->module~mqc_basis_file_reader module~mqc_cgto mqc_cgto module~mqc_basis_reader->module~mqc_cgto module~mqc_basis_reader->module~mqc_error module~mqc_basis_reader->pic_types module~mqc_basis_utils mqc_basis_utils module~mqc_basis_utils->module~mqc_error module~mqc_calc_types mqc_calc_types module~mqc_calc_types->pic_types module~mqc_calculation_defaults mqc_calculation_defaults module~mqc_calculation_defaults->pic_types module~mqc_calculation_interface mqc_calculation_interface module~mqc_calculation_interface->module~mqc_calc_types module~mqc_config_parser mqc_config_parser module~mqc_calculation_interface->module~mqc_config_parser module~mqc_physical_fragment mqc_physical_fragment module~mqc_calculation_interface->module~mqc_physical_fragment module~mqc_resources mqc_resources module~mqc_calculation_interface->module~mqc_resources module~mqc_result_types mqc_result_types module~mqc_calculation_interface->module~mqc_result_types pic_logger pic_logger module~mqc_calculation_interface->pic_logger pic_mpi_lib pic_mpi_lib module~mqc_calculation_interface->pic_mpi_lib module~mqc_calculation_interface->pic_types module~mqc_calculation_keywords mqc_calculation_keywords module~mqc_calculation_keywords->module~mqc_calculation_defaults module~mqc_calculation_keywords->pic_types module~mqc_cgto->pic_types module~mqc_cli_parser mqc_cli_parser module~mqc_cli_parser->module~mqc_basis_utils module~mqc_cli_parser->module~mqc_error module~mqc_combinatorics mqc_combinatorics module~mqc_combinatorics->pic_types module~mqc_config_adapter mqc_config_adapter module~mqc_config_adapter->module~mqc_calculation_keywords module~mqc_config_adapter->module~mqc_config_parser module~mqc_elements mqc_elements module~mqc_config_adapter->module~mqc_elements module~mqc_config_adapter->module~mqc_error module~mqc_method_config mqc_method_config module~mqc_config_adapter->module~mqc_method_config module~mqc_config_adapter->module~mqc_physical_fragment module~mqc_config_adapter->pic_logger module~mqc_config_adapter->pic_types module~mqc_config_parser->module~mqc_calc_types module~mqc_config_parser->module~mqc_calculation_defaults module~mqc_config_parser->module~mqc_error module~mqc_geometry mqc_geometry module~mqc_config_parser->module~mqc_geometry module~mqc_method_types mqc_method_types module~mqc_config_parser->module~mqc_method_types module~mqc_config_parser->module~mqc_physical_fragment module~mqc_config_parser->pic_types module~mqc_config_parser_basic_sections mqc_config_parser_basic_sections module~mqc_config_parser_basic_sections->module~mqc_config_parser module~mqc_config_parser_calc_settings mqc_config_parser_calc_settings module~mqc_config_parser_calc_settings->module~mqc_config_parser module~mqc_config_parser_fragments mqc_config_parser_fragments module~mqc_config_parser_fragments->module~mqc_config_parser module~mqc_config_parser_molecules mqc_config_parser_molecules module~mqc_config_parser_molecules->module~mqc_config_parser module~mqc_config_parser_structure mqc_config_parser_structure module~mqc_config_parser_structure->module~mqc_config_parser module~mqc_driver mqc_driver module~mqc_driver->module~mqc_calc_types module~mqc_driver->module~mqc_config_adapter module~mqc_driver->module~mqc_config_parser module~mqc_driver->module~mqc_error module~mqc_frag_utils mqc_frag_utils module~mqc_driver->module~mqc_frag_utils module~mqc_io_helpers mqc_io_helpers module~mqc_driver->module~mqc_io_helpers module~mqc_json mqc_json module~mqc_driver->module~mqc_json module~mqc_json_output_types mqc_json_output_types module~mqc_driver->module~mqc_json_output_types module~mqc_json_writer mqc_json_writer module~mqc_driver->module~mqc_json_writer module~mqc_many_body_expansion mqc_many_body_expansion module~mqc_driver->module~mqc_many_body_expansion module~mqc_mbe mqc_mbe module~mqc_driver->module~mqc_mbe module~mqc_driver->module~mqc_mbe_fragment_distribution_scheme module~mqc_driver->module~mqc_method_config module~mqc_driver->module~mqc_method_types module~mqc_driver->module~mqc_physical_fragment module~mqc_driver->module~mqc_resources module~mqc_driver->module~mqc_result_types omp_lib omp_lib module~mqc_driver->omp_lib pic_io pic_io module~mqc_driver->pic_io module~mqc_driver->pic_logger module~mqc_driver->pic_mpi_lib module~mqc_driver->pic_types pic_ascii pic_ascii module~mqc_elements->pic_ascii module~mqc_elements->pic_types module~mqc_finite_differences mqc_finite_differences module~mqc_finite_differences->module~mqc_calculation_defaults module~mqc_finite_differences->module~mqc_physical_fragment module~mqc_finite_differences->pic_types module~mqc_frag_utils->module~mqc_combinatorics module~mqc_fragment_lookup mqc_fragment_lookup module~mqc_frag_utils->module~mqc_fragment_lookup module~mqc_gmbe_utils mqc_gmbe_utils module~mqc_frag_utils->module~mqc_gmbe_utils module~mqc_frag_utils->module~mqc_physical_fragment module~mqc_frag_utils->pic_io module~mqc_frag_utils->pic_logger module~mqc_frag_utils->pic_types module~mqc_fragment_lookup->module~mqc_error pic_hash_32bit pic_hash_32bit module~mqc_fragment_lookup->pic_hash_32bit pic_sorting pic_sorting module~mqc_fragment_lookup->pic_sorting module~mqc_fragment_lookup->pic_types module~mqc_geometry->pic_types module~mqc_gmbe_fragment_distribution_scheme mqc_gmbe_fragment_distribution_scheme module~mqc_gmbe_fragment_distribution_scheme->module~mqc_calc_types module~mqc_gmbe_fragment_distribution_scheme->module~mqc_calculation_defaults module~mqc_gmbe_fragment_distribution_scheme->module~mqc_json_output_types module~mqc_gmbe_fragment_distribution_scheme->module~mqc_mbe_fragment_distribution_scheme module~mqc_gmbe_fragment_distribution_scheme->module~mqc_method_config module~mqc_mpi_tags mqc_mpi_tags module~mqc_gmbe_fragment_distribution_scheme->module~mqc_mpi_tags module~mqc_gmbe_fragment_distribution_scheme->module~mqc_physical_fragment module~mqc_gmbe_fragment_distribution_scheme->module~mqc_result_types module~mqc_thermochemistry mqc_thermochemistry module~mqc_gmbe_fragment_distribution_scheme->module~mqc_thermochemistry module~mqc_vibrational_analysis mqc_vibrational_analysis module~mqc_gmbe_fragment_distribution_scheme->module~mqc_vibrational_analysis module~mqc_gmbe_fragment_distribution_scheme->pic_io module~mqc_gmbe_fragment_distribution_scheme->pic_logger module~mqc_gmbe_fragment_distribution_scheme->pic_mpi_lib pic_timer pic_timer module~mqc_gmbe_fragment_distribution_scheme->pic_timer module~mqc_gmbe_fragment_distribution_scheme->pic_types module~mqc_gmbe_utils->module~mqc_combinatorics module~mqc_gmbe_utils->module~mqc_error module~mqc_gmbe_utils->module~mqc_physical_fragment module~mqc_gmbe_utils->module~mqc_result_types module~mqc_gmbe_utils->pic_io module~mqc_gmbe_utils->pic_logger module~mqc_gmbe_utils->pic_types module~mqc_hessian_distribution_scheme mqc_hessian_distribution_scheme module~mqc_hessian_distribution_scheme->module~mqc_mbe_fragment_distribution_scheme module~mqc_json->pic_io module~mqc_json->pic_logger module~mqc_json_output_types->module~mqc_thermochemistry module~mqc_json_output_types->pic_types module~mqc_json_writer->module~mqc_io_helpers module~mqc_json_writer->module~mqc_json_output_types module~mqc_mbe_io mqc_mbe_io module~mqc_json_writer->module~mqc_mbe_io module~mqc_physical_constants mqc_physical_constants module~mqc_json_writer->module~mqc_physical_constants module~mqc_program_limits mqc_program_limits module~mqc_json_writer->module~mqc_program_limits json_module json_module module~mqc_json_writer->json_module module~mqc_json_writer->pic_logger module~mqc_json_writer->pic_types module~mqc_libcint_interface mqc_libcint_interface module~mqc_logo mqc_logo module~mqc_many_body_expansion->module~mqc_config_adapter module~mqc_many_body_expansion->module~mqc_json_output_types module~mqc_many_body_expansion->module~mqc_method_config module~mqc_many_body_expansion->module~mqc_physical_fragment module~mqc_many_body_expansion->module~mqc_resources module~mqc_many_body_expansion->pic_types module~mqc_mbe->module~mqc_frag_utils module~mqc_mbe->module~mqc_gmbe_utils module~mqc_mbe->module~mqc_json_output_types module~mqc_mbe->module~mqc_mbe_io module~mqc_mbe->module~mqc_mpi_tags module~mqc_mbe->module~mqc_physical_fragment module~mqc_mbe->module~mqc_program_limits module~mqc_mbe->module~mqc_thermochemistry module~mqc_mbe->module~mqc_vibrational_analysis module~mqc_mbe->pic_io module~mqc_mbe->pic_logger module~mqc_mbe->pic_mpi_lib module~mqc_mbe->pic_timer module~mqc_mbe->pic_types module~mqc_mbe_fragment_distribution_scheme->module~mqc_calc_types module~mqc_mbe_fragment_distribution_scheme->module~mqc_calculation_defaults module~mqc_mbe_fragment_distribution_scheme->module~mqc_config_adapter module~mqc_mbe_fragment_distribution_scheme->module~mqc_json_output_types module~mqc_mbe_fragment_distribution_scheme->module~mqc_mbe module~mqc_mbe_fragment_distribution_scheme->module~mqc_mbe_io module~mqc_method_base mqc_method_base module~mqc_mbe_fragment_distribution_scheme->module~mqc_method_base module~mqc_mbe_fragment_distribution_scheme->module~mqc_method_config module~mqc_method_factory mqc_method_factory module~mqc_mbe_fragment_distribution_scheme->module~mqc_method_factory module~mqc_mbe_fragment_distribution_scheme->module~mqc_method_types module~mqc_mbe_fragment_distribution_scheme->module~mqc_mpi_tags module~mqc_mbe_fragment_distribution_scheme->module~mqc_physical_fragment module~mqc_mbe_fragment_distribution_scheme->module~mqc_resources module~mqc_mbe_fragment_distribution_scheme->module~mqc_result_types module~mqc_mbe_fragment_distribution_scheme->omp_lib pic_blas_interfaces pic_blas_interfaces module~mqc_mbe_fragment_distribution_scheme->pic_blas_interfaces module~mqc_mbe_fragment_distribution_scheme->pic_io module~mqc_mbe_fragment_distribution_scheme->pic_logger module~mqc_mbe_fragment_distribution_scheme->pic_mpi_lib module~mqc_mbe_fragment_distribution_scheme->pic_timer module~mqc_mbe_fragment_distribution_scheme->pic_types module~mqc_mbe_io->module~mqc_elements module~mqc_mbe_io->module~mqc_physical_fragment module~mqc_mbe_io->pic_io module~mqc_mbe_io->pic_logger module~mqc_mbe_io->pic_types module~mqc_method_base->module~mqc_physical_fragment module~mqc_method_base->module~mqc_result_types module~mqc_method_base->pic_types module~mqc_method_config->module~mqc_method_types module~mqc_method_config->pic_types module~mqc_method_dft mqc_method_dft module~mqc_method_dft->module~mqc_method_base module~mqc_method_dft->module~mqc_physical_fragment module~mqc_method_dft->module~mqc_result_types module~mqc_method_dft->pic_types module~mqc_method_factory->module~mqc_method_base module~mqc_method_factory->module~mqc_method_config module~mqc_method_factory->module~mqc_method_dft module~mqc_method_hf mqc_method_hf module~mqc_method_factory->module~mqc_method_hf module~mqc_method_mcscf mqc_method_mcscf module~mqc_method_factory->module~mqc_method_mcscf module~mqc_method_factory->module~mqc_method_types module~mqc_method_xtb mqc_method_xtb module~mqc_method_factory->module~mqc_method_xtb mctc_env mctc_env module~mqc_method_factory->mctc_env module~mqc_method_factory->pic_types module~mqc_method_hf->module~mqc_method_base module~mqc_method_hf->module~mqc_physical_fragment module~mqc_method_hf->module~mqc_result_types module~mqc_method_hf->pic_types module~mqc_method_mcscf->module~mqc_method_base module~mqc_method_mcscf->module~mqc_physical_fragment module~mqc_method_mcscf->module~mqc_result_types module~mqc_method_mcscf->pic_types module~mqc_method_types->pic_types module~mqc_method_xtb->module~mqc_error module~mqc_method_xtb->module~mqc_method_base module~mqc_method_xtb->module~mqc_physical_fragment module~mqc_method_xtb->module~mqc_result_types module~mqc_method_xtb->mctc_env mctc_io mctc_io module~mqc_method_xtb->mctc_io module~mqc_method_xtb->pic_logger module~mqc_method_xtb->pic_timer module~mqc_method_xtb->pic_types tblite_container tblite_container module~mqc_method_xtb->tblite_container tblite_context_type tblite_context_type module~mqc_method_xtb->tblite_context_type tblite_solvation tblite_solvation module~mqc_method_xtb->tblite_solvation tblite_wavefunction tblite_wavefunction module~mqc_method_xtb->tblite_wavefunction tblite_xtb_calculator tblite_xtb_calculator module~mqc_method_xtb->tblite_xtb_calculator tblite_xtb_gfn1 tblite_xtb_gfn1 module~mqc_method_xtb->tblite_xtb_gfn1 tblite_xtb_gfn2 tblite_xtb_gfn2 module~mqc_method_xtb->tblite_xtb_gfn2 tblite_xtb_singlepoint tblite_xtb_singlepoint module~mqc_method_xtb->tblite_xtb_singlepoint module~mqc_mpi_comms mqc_mpi_comms module~mqc_mpi_comms->pic_mpi_lib module~mqc_mpi_tags->pic_types module~mqc_physical_constants->pic_types module~mqc_physical_fragment->module~mqc_cgto module~mqc_physical_fragment->module~mqc_elements module~mqc_physical_fragment->module~mqc_error module~mqc_physical_fragment->module~mqc_geometry module~mqc_physical_fragment->module~mqc_physical_constants module~mqc_xyz_reader mqc_xyz_reader module~mqc_physical_fragment->module~mqc_xyz_reader module~mqc_physical_fragment->pic_types module~mqc_program_limits->pic_types module~mqc_resources->module~mqc_mpi_comms module~mqc_result_types->module~mqc_error module~mqc_result_types->pic_mpi_lib module~mqc_result_types->pic_types module~mqc_serial_fragment_processor mqc_serial_fragment_processor module~mqc_serial_fragment_processor->module~mqc_mbe_fragment_distribution_scheme module~mqc_thermochemistry->module~mqc_elements module~mqc_thermochemistry->module~mqc_physical_constants module~mqc_thermochemistry->pic_io pic_lapack_interfaces pic_lapack_interfaces module~mqc_thermochemistry->pic_lapack_interfaces module~mqc_thermochemistry->pic_logger module~mqc_thermochemistry->pic_types module~mqc_unfragmented_workflow mqc_unfragmented_workflow module~mqc_unfragmented_workflow->module~mqc_mbe_fragment_distribution_scheme module~mqc_vibrational_analysis->module~mqc_elements module~mqc_vibrational_analysis->module~mqc_physical_constants module~mqc_vibrational_analysis->module~mqc_thermochemistry module~mqc_vibrational_analysis->pic_lapack_interfaces module~mqc_vibrational_analysis->pic_logger module~mqc_vibrational_analysis->pic_types module~mqc_xyz_reader->module~mqc_error module~mqc_xyz_reader->module~mqc_geometry module~mqc_xyz_reader->pic_types proc~apply_distance_screening apply_distance_screening proc~apply_distance_screening->module~mqc_config_adapter proc~apply_distance_screening->module~mqc_physical_fragment proc~build_mbe_lookup_table build_mbe_lookup_table proc~build_mbe_lookup_table->module~mqc_error proc~calculate_fragment_distances calculate_fragment_distances proc~calculate_fragment_distances->module~mqc_physical_fragment proc~calculate_fragment_distances->pic_types proc~cc_check_stability cc_energy_t%cc_check_stability proc~cc_check_stability->pic_logger proc~check_duplicate_atoms check_duplicate_atoms proc~check_duplicate_atoms->pic_io proc~check_duplicate_atoms->pic_logger proc~check_fragment_overlap check_fragment_overlap proc~check_fragment_overlap->module~mqc_config_parser proc~check_fragment_overlap->pic_io proc~compute_energy_and_forces compute_energy_and_forces proc~compute_energy_and_forces->module~mqc_config_adapter proc~compute_energy_and_forces->module~mqc_driver proc~compute_gmbe compute_gmbe proc~compute_gmbe->module~mqc_config_parser proc~compute_gmbe->module~mqc_error proc~compute_gmbe->module~mqc_gmbe_utils proc~compute_gmbe->module~mqc_physical_fragment proc~compute_gmbe->module~mqc_result_types proc~compute_mbe compute_mbe proc~compute_mbe->module~mqc_error proc~compute_mbe->module~mqc_result_types proc~compute_mbe_delta compute_mbe_delta proc~compute_mbe_delta->pic_io proc~compute_mbe_dipole compute_mbe_dipole proc~compute_mbe_dipole->module~mqc_result_types proc~compute_mbe_dipole_derivatives compute_mbe_dipole_derivatives proc~compute_mbe_dipole_derivatives->module~mqc_error proc~compute_mbe_dipole_derivatives->module~mqc_result_types proc~compute_mbe_gradient compute_mbe_gradient proc~compute_mbe_gradient->module~mqc_result_types proc~compute_mbe_hessian compute_mbe_hessian proc~compute_mbe_hessian->module~mqc_error proc~compute_mbe_hessian->module~mqc_result_types proc~compute_polymer_atoms compute_polymer_atoms proc~compute_polymer_atoms->module~mqc_physical_fragment proc~config_log_settings method_config_t%config_log_settings proc~config_log_settings->module~mqc_method_types proc~config_log_settings->pic_logger proc~distributed_unfragmented_hessian distributed_unfragmented_hessian proc~distributed_unfragmented_hessian->module~mqc_json_output_types proc~do_fragment_work do_fragment_work proc~do_fragment_work->pic_logger proc~fragment_should_be_screened fragment_should_be_screened proc~fragment_should_be_screened->module~mqc_config_adapter proc~fragment_should_be_screened->module~mqc_physical_fragment proc~generate_intersections generate_intersections proc~generate_intersections->module~mqc_physical_fragment proc~generate_intersections_from_atom_lists generate_intersections_from_atom_lists proc~generate_intersections_from_atom_lists->pic_io proc~generate_intersections_from_atom_lists->pic_logger proc~generate_k_way_intersections_for_level generate_k_way_intersections_for_level proc~generate_k_way_intersections_for_level->module~mqc_physical_fragment proc~generate_polymer_intersections generate_polymer_intersections proc~generate_polymer_intersections->module~mqc_physical_fragment proc~generate_polymer_intersections->pic_io proc~generate_polymer_intersections->pic_logger proc~geometry_to_system_unfragmented geometry_to_system_unfragmented proc~geometry_to_system_unfragmented->module~mqc_geometry proc~get_logger_level get_logger_level proc~get_logger_level->pic_logger proc~global_coordinator global_coordinator proc~global_coordinator->module~mqc_json_output_types proc~global_coordinator->module~mqc_result_types proc~gmbe_enumerate_pie_terms gmbe_enumerate_pie_terms proc~gmbe_enumerate_pie_terms->module~mqc_physical_fragment proc~gmbe_pie_coordinator gmbe_pie_coordinator proc~gmbe_pie_coordinator->module~mqc_calc_types proc~gmbe_pie_coordinator->module~mqc_error proc~gmbe_pie_coordinator->module~mqc_physical_fragment proc~gmbe_pie_coordinator->module~mqc_resources proc~gmbe_pie_coordinator->pic_logger proc~gmbe_run_distributed gmbe_context_t%gmbe_run_distributed proc~gmbe_run_distributed->module~mqc_gmbe_fragment_distribution_scheme proc~gmbe_run_distributed->module~mqc_mbe_fragment_distribution_scheme proc~gmbe_run_distributed->omp_lib proc~gmbe_run_distributed->pic_io proc~gmbe_run_distributed->pic_logger proc~gmbe_run_serial gmbe_context_t%gmbe_run_serial proc~gmbe_run_serial->module~mqc_gmbe_fragment_distribution_scheme proc~gmbe_run_serial->pic_logger proc~hessian_coordinator hessian_coordinator proc~hessian_coordinator->module~mqc_finite_differences proc~hessian_coordinator->module~mqc_json_output_types proc~hessian_coordinator->module~mqc_method_base proc~hessian_coordinator->module~mqc_method_factory proc~hessian_coordinator->module~mqc_thermochemistry proc~hessian_coordinator->module~mqc_vibrational_analysis proc~hessian_worker hessian_worker proc~hessian_worker->module~mqc_finite_differences proc~hessian_worker->module~mqc_method_base proc~hessian_worker->module~mqc_method_factory proc~initialize_fragmented_system initialize_fragmented_system proc~initialize_fragmented_system->module~mqc_config_parser proc~initialize_fragmented_system->module~mqc_geometry proc~map_fragment_to_system_dipole_derivatives map_fragment_to_system_dipole_derivatives proc~map_fragment_to_system_dipole_derivatives->module~mqc_error proc~map_fragment_to_system_dipole_derivatives->module~mqc_physical_fragment proc~map_fragment_to_system_gradient map_fragment_to_system_gradient proc~map_fragment_to_system_gradient->module~mqc_error proc~map_fragment_to_system_gradient->module~mqc_physical_fragment proc~map_fragment_to_system_gradient->pic_logger proc~map_fragment_to_system_hessian map_fragment_to_system_hessian proc~map_fragment_to_system_hessian->module~mqc_error proc~map_fragment_to_system_hessian->module~mqc_physical_fragment proc~mbe_run_distributed mbe_context_t%mbe_run_distributed proc~mbe_run_distributed->module~mqc_mbe_fragment_distribution_scheme proc~mbe_run_distributed->omp_lib proc~mbe_run_distributed->pic_io proc~mbe_run_distributed->pic_logger proc~mbe_run_serial mbe_context_t%mbe_run_serial proc~mbe_run_serial->module~mqc_mbe_fragment_distribution_scheme proc~mbe_run_serial->pic_logger proc~merge_multi_molecule_json merge_multi_molecule_json proc~merge_multi_molecule_json->module~mqc_io_helpers proc~molecule_to_system_geometry molecule_to_system_geometry proc~molecule_to_system_geometry->module~mqc_config_parser proc~mp2_check_stability mp2_energy_t%mp2_check_stability proc~mp2_check_stability->pic_logger proc~node_worker node_worker proc~node_worker->module~mqc_error proc~parse_connectivity_generic parse_connectivity_generic proc~parse_connectivity_generic->module~mqc_physical_fragment proc~parse_geometry_generic parse_geometry_generic proc~parse_geometry_generic->module~mqc_geometry proc~populate_unfragmented_json_data populate_unfragmented_json_data proc~populate_unfragmented_json_data->module~mqc_json_output_types proc~populate_vibrational_json_data populate_vibrational_json_data proc~populate_vibrational_json_data->module~mqc_json_output_types proc~populate_vibrational_json_data->module~mqc_thermochemistry proc~process_intersection_derivatives process_intersection_derivatives proc~process_intersection_derivatives->module~mqc_config_parser proc~process_intersection_derivatives->module~mqc_error proc~process_intersection_derivatives->module~mqc_gmbe_utils proc~process_intersection_derivatives->module~mqc_physical_fragment proc~process_intersection_derivatives->module~mqc_result_types proc~read_json_content read_json_content proc~read_json_content->module~mqc_io_helpers proc~run_multi_molecule_calculations run_multi_molecule_calculations proc~run_multi_molecule_calculations->module~mqc_config_adapter proc~run_multi_molecule_calculations->module~mqc_config_parser proc~run_multi_molecule_calculations->module~mqc_error proc~run_multi_molecule_calculations->module~mqc_io_helpers proc~run_multi_molecule_calculations->module~mqc_json proc~serial_fragment_processor serial_fragment_processor proc~serial_fragment_processor->module~mqc_error proc~serial_fragment_processor->module~mqc_json_output_types proc~serial_fragment_processor->module~mqc_result_types proc~serial_gmbe_pie_processor serial_gmbe_pie_processor proc~serial_gmbe_pie_processor->module~mqc_calc_types proc~serial_gmbe_pie_processor->module~mqc_error proc~serial_gmbe_pie_processor->module~mqc_physical_fragment proc~serial_gmbe_pie_processor->pic_logger proc~sort_fragments_by_size sort_fragments_by_size proc~sort_fragments_by_size->pic_sorting proc~unfragmented_calculation unfragmented_calculation proc~unfragmented_calculation->module~mqc_error proc~unfragmented_calculation->module~mqc_json_output_types proc~unfragmented_calculation->module~mqc_thermochemistry proc~unfragmented_calculation->module~mqc_vibrational_analysis proc~xtb_calc_hessian xtb_method_t%xtb_calc_hessian proc~xtb_calc_hessian->module~mqc_finite_differences proc~xtb_calc_hessian->pic_io proc~xtb_calc_hessian->pic_logger proc~xtb_get_solvation_info xtb_config_t%xtb_get_solvation_info proc~xtb_get_solvation_info->pic_io program~main main program~main->module~mqc_config_adapter program~main->module~mqc_config_parser program~main->module~mqc_driver program~main->module~mqc_error program~main->module~mqc_io_helpers program~main->module~mqc_logo program~main->module~mqc_physical_fragment program~main->module~mqc_resources program~main->pic_io pic_knowledge pic_knowledge program~main->pic_knowledge program~main->pic_logger program~main->pic_mpi_lib program~main->pic_timer
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