List of all items
Structs
- checkpoint::Checkpoint
- checkpoint::CheckpointLoad
- checkpoint::SerializableGeometry
- checkpoint::SerializableOptimizationState
- cleanup::CleanupConfig
- cleanup::CleanupManager
- config::Config
- config::ScanSpec
- config::Thresholds
- gdiis::DiisCoeffSolver
- gdiis::GdiisOptimizer
- gdiis::TriangularMatrix
- gediis::EnergyRiseTracker
- gediis::GediisConfig
- gediis::GediisOptimizer
- geometry::Geometry
- geometry::State
- help::FeatureInfo
- help::Keyword
- help::MethodInfo
- help::ProgramInfo
- naming::FileNaming
- optimizer::ConvergenceStatus
- optimizer::MecpGradient
- optimizer::OptimizationState
- optimizer::OptimizationState_blend
- parser::InputData
- pes_scan::ScanPointResult
- qm_interface::BagelInterface
- qm_interface::CIS_TOTAL_RE
- qm_interface::CustomInterface
- qm_interface::CustomInterfaceConfig
- qm_interface::EXCITED_RE
- qm_interface::EnergyParser
- qm_interface::FLOAT_RE
- qm_interface::FORCE_RE
- qm_interface::ForcesParser
- qm_interface::GEOM_RE
- qm_interface::GaussianInterface
- qm_interface::OrcaInterface
- qm_interface::XtbInterface
- reaction_path::DriveCoordinate
- reaction_path::PathStatistics
- settings::CleanupSettings
- settings::ExtensionSettings
- settings::GeneralSettings
- settings::LoggingSettings
- settings::Settings
- settings::SettingsManager
- validation::ValidationError
Enums
- cleanup::CleanupError
- config::HessianMethod
- config::QMProgram
- config::RunMode
- config::ScanType
- constraints::Constraint
- constraints::ConstraintError
- gdiis::CoeffCheckMode
- gdiis::CosineCheckMode
- gdiis::GdiisError
- gediis::GediisVariant
- help::KeywordCategory
- hessian_update::HessianUpdateMethod
- lst::InterpolationMethod
- parser::ParseError
- qm_interface::QMError
- reaction_path::CoordinateType
- settings::ConfigError
- validation::ErrorCategory
Traits
Functions
- checkpoint::default_version
- constraints::add_constraint_lagrange
- constraints::build_constraint_jacobian
- constraints::calculate_angle_gradient
- constraints::calculate_bond_angle
- constraints::calculate_bond_distance
- constraints::calculate_bond_gradient
- constraints::calculate_dihedral
- constraints::calculate_dihedral_gradient
- constraints::cross_product
- constraints::dot_product
- constraints::evaluate_constraints
- constraints::report_constraint_status
- constraints::validate_constraints
- gdiis::variable_cos_limit
- gediis::compute_dynamic_gediis_weight
- geometry::angstrom_to_bohr
- geometry::bohr_to_angstrom
- geometry::forces_bohr_to_angstrom
- help::get_methods
- help::get_programs
- help::print_category_header
- help::print_ci_help
- help::print_examples
- help::print_feature_help
- help::print_global_help
- help::print_header
- help::print_keyword
- help::print_keyword_help
- help::print_method_help
- hessian_update::update_hessian_bfgs
- hessian_update::update_hessian_bfgs_powell_mix
- hessian_update::update_hessian_bfgs_pure
- hessian_update::update_hessian_bofill
- hessian_update::update_hessian_powell
- hessian_update::update_hessian_with_method
- hessian_update::update_inverse_hessian_bfgs
- io::build_bagel_header
- io::build_gaussian_header
- io::build_gaussian_header_internal
- io::build_gaussian_header_internal_with_chk
- io::build_orca_header
- io::build_orca_header_internal
- io::build_program_header
- io::build_program_header_with_basename
- io::build_program_header_with_chk
- io::build_xtb_header
- io::clean_gaussian_keywords
- io::clean_keywords
- io::modify_method_for_run_mode
- io::write_xyz
- lst::calculate_path_length
- lst::create_midpoint_geometry
- lst::geometry_to_coords
- lst::interpolate
- lst::interpolate_linear
- lst::interpolate_quadratic
- lst::print_geometry_preview
- lst::validate_geometries
- optimizer::adjust_trust_radius
- optimizer::bfgs_step
- optimizer::bfgs_step_direct
- optimizer::build_b_matrix
- optimizer::build_gediis_b_matrix
- optimizer::build_gediis_b_matrix_taylor
- optimizer::check_convergence
- optimizer::compute_adaptive_scale
- optimizer::compute_error_vectors
- optimizer::compute_mecp_gradient
- optimizer::fixed_blend_step
- optimizer::fixed_sequential_blend_step
- optimizer::gdiis_blend_step
- optimizer::gdiis_step
- optimizer::gdiis_step_direct
- optimizer::gediis_blend_step
- optimizer::gediis_step
- optimizer::gradient_blend_step
- optimizer::initialize_direct_hessian
- optimizer::initialize_inverse_hessian
- optimizer::initialize_true_hessian
- optimizer::parse_coeff_mode
- optimizer::parse_cosine_mode
- optimizer::parse_gediis_variant
- optimizer::parse_hessian_update_method
- optimizer::robust_gdiis_step
- optimizer::robust_gediis_step
- optimizer::select_blend_step
- optimizer::select_diis_step
- optimizer::sequential_blend_step
- optimizer::sequential_hybrid_gediis_step
- optimizer::solve_constrained_step
- optimizer::stepsize_blend
- optimizer::update_hessian
- optimizer::update_hessian_advanced
- optimizer::update_hessian_by_method
- optimizer::update_hessian_psb
- optimizer::update_inverse_hessian_advanced
- parser::constraints_are_equivalent
- parser::create_user_friendly_tail_error
- parser::filter_tail_content
- parser::get_tail_section_suggestions
- parser::is_comment_line
- parser::log_empty_tail_section_info
- parser::parse_angle_target
- parser::parse_atom_index
- parser::parse_bool
- parser::parse_constraint
- parser::parse_distance_target
- parser::parse_input
- parser::parse_parameter
- parser::parse_scan
- parser::read_external_geometry
- parser::read_geom_from_gjf
- parser::read_geom_from_log
- parser::read_geom_from_xyz
- parser::validate_constraints_against_geometry
- parser::validate_gaussian_keywords
- parser::validate_gaussian_syntax
- parser::validate_tail_section
- parser::validate_tail_section_with_context
- parser::validate_tail_section_with_filtering_context
- pes_scan::analyze_scan_results
- pes_scan::generate_convergence_report
- pes_scan::generate_energy_surface_data
- pes_scan::generate_scan_summary
- qm_interface::atomic_number_to_symbol
- qm_interface::geometry_to_json
- qm_interface::get_output_file_base
- reaction_path::adjust_bond_length
- reaction_path::analyze_reaction_path
- reaction_path::calculate_constraint_force
- reaction_path::calculate_constraint_violation
- reaction_path::calculate_distance
- reaction_path::calculate_neb_force
- reaction_path::calculate_rmsd
- reaction_path::calculate_tangent
- reaction_path::constrained_coordinate_driving
- reaction_path::drive_coordinate
- reaction_path::geometry_to_coords
- reaction_path::get_average_spacing
- reaction_path::optimize_reaction_path
- reaction_path::subtract_geometries
- template_generator::extract_geometry_from_gjf
- template_generator::extract_geometry_from_log
- template_generator::extract_geometry_from_xyz
- template_generator::generate_template
- template_generator::generate_template_from_file
- template_generator::get_default_output_path
- template_generator::is_supported_format
- template_generator::prompt_user
- template_generator::write_template_to_file
- validation::log_file_operation
- validation::log_file_operation_legacy
- validation::log_mode_transition
- validation::provide_user_guidance
- validation::validate_program_mode_compatibility
- validation::validate_program_specific_requirements
- validation::validate_run_mode_compatibility
- validation::validate_run_mode_requirements
- validation::validate_wavefunction_files