Index A | C | D | E | F | G | H | I | J | K | M | P | R | S | T | U A ALT_CONFIG_FILENAME (C++ member) C CalculationType (C++ enum) CalculationType::HIGH_SP (C++ enumerator) CalculationType::IRC (C++ enumerator) CalculationType::IRC_FORWARD (C++ enumerator) CalculationType::IRC_REVERSE (C++ enumerator) CalculationType::MODRE_OPT (C++ enumerator) CalculationType::MODRE_TS_FREQ (C++ enumerator) CalculationType::OPT_FREQ (C++ enumerator) CalculationType::OSS_CHECK_SP (C++ enumerator) CalculationType::OSS_TS_FREQ (C++ enumerator) CalculationType::SP (C++ enumerator) CalculationType::TS_FREQ (C++ enumerator) CalculationType::TS_FREQ_FROM_CHK (C++ enumerator) CheckSummary (C++ struct) CheckSummary::CheckSummary (C++ function) CheckSummary::errors (C++ member) CheckSummary::execution_time (C++ member) CheckSummary::failed_moves (C++ member) CheckSummary::matched_files (C++ member) CheckSummary::moved_files (C++ member) CheckSummary::processed_files (C++ member) CheckSummary::total_files (C++ member) CommandContext (C++ struct) CommandParser (C++ class) CommandType (C++ enum) CommandType::CHECK_ALL (C++ enumerator) CommandType::CHECK_DONE (C++ enumerator) CommandType::CHECK_ERRORS (C++ enumerator) CommandType::CHECK_IMAGINARY (C++ enumerator) CommandType::CHECK_PCM (C++ enumerator) CommandType::CREATE_INPUT (C++ enumerator) CommandType::EXTRACT (C++ enumerator) CommandType::EXTRACT_COORDS (C++ enumerator) CommandType::HIGH_LEVEL_AU (C++ enumerator) CommandType::HIGH_LEVEL_KJ (C++ enumerator) CONFIG_GET_BOOL (C macro) CONFIG_GET_DOUBLE (C macro) CONFIG_GET_INT (C macro) CONFIG_GET_STRING (C macro) CONFIG_GET_UINT (C macro) ConfigCategory (C++ enum) ConfigCategory::EXTRACT (C++ enumerator) ConfigCategory::GENERAL (C++ enumerator) ConfigCategory::JOB_CHECKER (C++ enumerator) ConfigCategory::OUTPUT (C++ enumerator) ConfigCategory::PERFORMANCE (C++ enumerator) ConfigManager (C++ class) ConfigManager::ConfigManager (C++ function) ConfigValue (C++ struct) ConfigValue::category (C++ member) ConfigValue::ConfigValue (C++ function), [1] ConfigValue::default_value (C++ member) ConfigValue::description (C++ member) ConfigValue::user_set (C++ member) ConfigValue::value (C++ member) CoordExtractor (C++ class) CoordExtractor::CoordExtractor (C++ function) CoordExtractor::extract_coordinates (C++ function) CoordExtractor::print_summary (C++ function) CreateInput (C++ class) CreateInput::create_inputs (C++ function) CreateInput::CreateInput (C++ function), [1] CreateInput::generate_checkpoint_section (C++ function) CreateInput::generate_title (C++ function), [1] CreateInput::is_gen_basis (C++ function) CreateInput::loadParameters (C++ function) CreateInput::print_summary (C++ function) CreateInput::select_basis_for_calculation (C++ function) CreateInput::set_basis (C++ function) CreateInput::set_calculation_type (C++ function) CreateInput::set_extension (C++ function) CreateInput::set_extra_keyword_section (C++ function) CreateInput::set_extra_keywords (C++ function) CreateInput::set_freeze_atoms (C++ function) CreateInput::set_functional (C++ function) CreateInput::set_irc_maxcycle (C++ function) CreateInput::set_irc_maxpoints (C++ function) CreateInput::set_irc_recalc (C++ function) CreateInput::set_irc_stepsize (C++ function) CreateInput::set_large_basis (C++ function) CreateInput::set_modre (C++ function) CreateInput::set_molecular_specs (C++ function) CreateInput::set_opt_maxcycles (C++ function) CreateInput::set_print_level (C++ function) CreateInput::set_scf_maxcycle (C++ function) CreateInput::set_solvent (C++ function) CreateInput::set_tail (C++ function) CreateInput::set_tschk_path (C++ function) CreateInput::validate_gen_basis_requirements (C++ function) CreateInput::validate_modre_requirements (C++ function) CreateInput::validate_solvent_tail_requirements (C++ function) CreateSummary (C++ struct) CreateSummary::created_files (C++ member) CreateSummary::CreateSummary (C++ function) CreateSummary::errors (C++ member) CreateSummary::execution_time (C++ member) CreateSummary::failed_files (C++ member) CreateSummary::processed_files (C++ member) CreateSummary::skipped_files (C++ member) CreateSummary::total_files (C++ member) D DEFAULT_CONFIG_FILENAME (C++ member) DEFAULT_MAX_FILE_SIZE_MB (C++ member) DEFAULT_MEMORY_MB (C++ member) E execute_check_all_command (C++ function) execute_check_done_command (C++ function) execute_check_errors_command (C++ function) execute_check_imaginary_command (C++ function) execute_check_pcm_command (C++ function) execute_create_input_command (C++ function) execute_directory_command (C++ function) execute_extract_command (C++ function) execute_extract_coords_command (C++ function) execute_high_level_au_command (C++ function) execute_high_level_kj_command (C++ function) execute_utility_command (C++ function) ExtractSummary (C++ struct) ExtractSummary::errors (C++ member) ExtractSummary::execution_time (C++ member) ExtractSummary::extracted_files (C++ member) ExtractSummary::ExtractSummary (C++ function) ExtractSummary::failed_files (C++ member) ExtractSummary::moved_to_final (C++ member) ExtractSummary::moved_to_running (C++ member) ExtractSummary::processed_files (C++ member) ExtractSummary::total_files (C++ member) F FileHandleManager (C++ class) FileHandleManager::acquire (C++ function) FileHandleManager::FileGuard (C++ class), [1] FileHandleManager::FileGuard::FileGuard (C++ function), [1], [2], [3], [4], [5] FileHandleManager::FileGuard::is_acquired (C++ function), [1] FileHandleManager::FileGuard::operator= (C++ function), [1], [2], [3] FileHandleManager::FileGuard::~FileGuard (C++ function), [1] FileHandleManager::release (C++ function) FileReadMode (C++ enum) FileReadMode::FULL (C++ enumerator) FileReadMode::SMART (C++ enumerator) FileReadMode::TAIL (C++ enumerator) G g_config_manager (C++ member) g_shutdown_requested (C++ member) GAUSSIAN_EXTRACTOR_AUTHOR (C macro) GAUSSIAN_EXTRACTOR_COPYRIGHT (C macro) GAUSSIAN_EXTRACTOR_DESCRIPTION (C macro) GAUSSIAN_EXTRACTOR_NAME (C macro) GAUSSIAN_EXTRACTOR_REPOSITORY (C macro) GAUSSIAN_EXTRACTOR_VERSION_MAJOR (C macro) GAUSSIAN_EXTRACTOR_VERSION_MINOR (C macro) GAUSSIAN_EXTRACTOR_VERSION_PATCH (C macro) GAUSSIAN_EXTRACTOR_VERSION_STRING (C macro) H HARTREE_TO_EV (C++ member) HARTREE_TO_KJ_MOL (C++ member) HAS_EXECUTION_POLICIES (C macro) HelpUtils::create_default_config (C++ function) HelpUtils::print_command_help (C++ function) HelpUtils::print_config_help (C++ function) HelpUtils::print_help (C++ function) HighLevelEnergyCalculator (C++ class) HighLevelEnergyCalculator::HighLevelEnergyCalculator (C++ function), [1] HighLevelEnergyData (C++ struct) HighLevelEnergyData::filename (C++ member) HighLevelEnergyData::HighLevelEnergyData (C++ function), [1] I is_directory_command (C++ function) is_shell_command (C++ function) is_utility_command (C++ function) J JobChecker (C++ class) JobChecker::JobChecker (C++ function) JobCheckResult (C++ struct) JobCheckResult::error_message (C++ member) JobCheckResult::filename (C++ member) JobCheckResult::JobCheckResult (C++ function), [1] JobCheckResult::related_files (C++ member) JobCheckResult::status (C++ member) JobResources (C++ struct) JobResources::account (C++ member) JobResources::allocated_cpus (C++ member) JobResources::allocated_memory_mb (C++ member) JobResources::has_cpu_limit (C++ member) JobResources::has_memory_limit (C++ member) JobResources::job_id (C++ member) JobResources::nodes (C++ member) JobResources::partition (C++ member) JobResources::scheduler_type (C++ member) JobResources::tasks_per_node (C++ member) JobSchedulerDetector (C++ class) JobStatus (C++ enum) JobStatus::COMPLETED (C++ enumerator) JobStatus::ERROR (C++ enumerator) JobStatus::PCM_FAILED (C++ enumerator) JobStatus::RUNNING (C++ enumerator) JobStatus::UNKNOWN (C++ enumerator) K kB (C++ member) KB_CONSTANT (C++ member) M MAX_FILE_HANDLES (C++ member) MAX_MEMORY_MB (C++ member) MemoryMonitor (C++ class) MemoryMonitor::add_usage (C++ function) MemoryMonitor::calculate_optimal_memory_limit (C++ function) MemoryMonitor::can_allocate (C++ function) MemoryMonitor::get_current_usage (C++ function) MemoryMonitor::get_max_usage (C++ function) MemoryMonitor::get_peak_usage (C++ function) MemoryMonitor::get_system_memory_mb (C++ function) MemoryMonitor::MemoryMonitor (C++ function) MemoryMonitor::remove_usage (C++ function) MemoryMonitor::set_memory_limit (C++ function) Metadata::header (C++ function) MIN_MEMORY_MB (C++ member) P ParameterParser (C++ class) ParameterParser::clear (C++ function) ParameterParser::generateAllTemplates (C++ function) ParameterParser::generateGeneralTemplate (C++ function) ParameterParser::generateTemplate (C++ function) ParameterParser::getBool (C++ function) ParameterParser::getInt (C++ function) ParameterParser::getString (C++ function) ParameterParser::getSupportedCalcTypes (C++ function) ParameterParser::hasParameter (C++ function) ParameterParser::loadFromFile (C++ function) ParameterParser::ParameterParser (C++ function) ParameterParser::saveToFile (C++ function) ParameterParser::setBool (C++ function) ParameterParser::setInt (C++ function) ParameterParser::setString (C++ function) PHASE_CORR_FACTOR (C++ member) Po (C++ member) PO_CONSTANT (C++ member) ProcessingContext (C++ struct) ProcessingContext::base_temp (C++ member) ProcessingContext::concentration (C++ member) ProcessingContext::error_collector (C++ member) ProcessingContext::extension (C++ member) ProcessingContext::file_manager (C++ member) ProcessingContext::job_resources (C++ member) ProcessingContext::max_file_size_mb (C++ member) ProcessingContext::memory_monitor (C++ member) ProcessingContext::ProcessingContext (C++ function) ProcessingContext::requested_threads (C++ member) ProcessingContext::use_input_temp (C++ member) R R (C++ member) R_CONSTANT (C++ member) Result (C++ struct) Result::copyright_count (C++ member) Result::etgkj (C++ member) Result::file_name (C++ member) Result::GibbsFreeHartree (C++ member) Result::lf (C++ member) Result::nucleare (C++ member) Result::phaseCorr (C++ member) Result::scf (C++ member) Result::status (C++ member) Result::zpe (C++ member) run_interactive_loop (C++ function) S SchedulerType (C++ enum) SchedulerType::LSF (C++ enumerator) SchedulerType::NONE (C++ enumerator) SchedulerType::PBS (C++ enumerator) SchedulerType::SGE (C++ enumerator) SchedulerType::SLURM (C++ enumerator) SchedulerType::UNKNOWN_CLUSTER (C++ enumerator) T ThreadPool (C++ class) ThreadPool::active_count (C++ function) ThreadPool::enqueue (C++ function) ThreadPool::is_shutting_down (C++ function) ThreadPool::ThreadPool (C++ function) ThreadPool::wait_for_completion (C++ function) ThreadPool::~ThreadPool (C++ function) ThreadSafeErrorCollector (C++ class) ThreadSafeErrorCollector::add_error (C++ function) ThreadSafeErrorCollector::add_warning (C++ function) ThreadSafeErrorCollector::clear (C++ function) ThreadSafeErrorCollector::get_errors (C++ function) ThreadSafeErrorCollector::get_warnings (C++ function) ThreadSafeErrorCollector::has_errors (C++ function) U Utils::generate_unique_filename (C++ function) Utils::parseExtraKeywords (C++ function) Utils::read_file_unified (C++ function)