global_coordinator Module Subroutine

module subroutine global_coordinator(ctx, json_data)

Uses

  • proc~~global_coordinator~~UsesGraph proc~global_coordinator global_coordinator module~mqc_json_output_types mqc_json_output_types proc~global_coordinator->module~mqc_json_output_types module~mqc_many_body_expansion mqc_many_body_expansion proc~global_coordinator->module~mqc_many_body_expansion module~mqc_thermochemistry mqc_thermochemistry module~mqc_json_output_types->module~mqc_thermochemistry pic_types pic_types module~mqc_json_output_types->pic_types module~mqc_many_body_expansion->module~mqc_json_output_types module~mqc_config_adapter mqc_config_adapter module~mqc_many_body_expansion->module~mqc_config_adapter module~mqc_method_config mqc_method_config module~mqc_many_body_expansion->module~mqc_method_config module~mqc_physical_fragment mqc_physical_fragment module~mqc_many_body_expansion->module~mqc_physical_fragment module~mqc_resources mqc_resources module~mqc_many_body_expansion->module~mqc_resources module~mqc_many_body_expansion->pic_types module~mqc_config_adapter->module~mqc_method_config module~mqc_config_adapter->module~mqc_physical_fragment module~mqc_config_adapter->pic_types module~mqc_calculation_keywords mqc_calculation_keywords module~mqc_config_adapter->module~mqc_calculation_keywords module~mqc_config_parser mqc_config_parser module~mqc_config_adapter->module~mqc_config_parser module~mqc_elements mqc_elements module~mqc_config_adapter->module~mqc_elements module~mqc_error mqc_error module~mqc_config_adapter->module~mqc_error pic_logger pic_logger module~mqc_config_adapter->pic_logger module~mqc_method_config->pic_types module~mqc_method_types mqc_method_types module~mqc_method_config->module~mqc_method_types module~mqc_physical_fragment->pic_types module~mqc_cgto mqc_cgto module~mqc_physical_fragment->module~mqc_cgto module~mqc_physical_fragment->module~mqc_elements module~mqc_physical_fragment->module~mqc_error module~mqc_geometry mqc_geometry module~mqc_physical_fragment->module~mqc_geometry module~mqc_physical_constants mqc_physical_constants 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_mpi_comms mqc_mpi_comms module~mqc_resources->module~mqc_mpi_comms module~mqc_thermochemistry->pic_types module~mqc_thermochemistry->module~mqc_elements module~mqc_thermochemistry->module~mqc_physical_constants pic_io pic_io module~mqc_thermochemistry->pic_io pic_lapack_interfaces pic_lapack_interfaces module~mqc_thermochemistry->pic_lapack_interfaces module~mqc_thermochemistry->pic_logger module~mqc_calculation_keywords->pic_types module~mqc_calculation_defaults mqc_calculation_defaults module~mqc_calculation_keywords->module~mqc_calculation_defaults module~mqc_cgto->pic_types module~mqc_config_parser->module~mqc_physical_fragment module~mqc_config_parser->pic_types module~mqc_config_parser->module~mqc_error module~mqc_config_parser->module~mqc_geometry module~mqc_config_parser->module~mqc_method_types module~mqc_calc_types mqc_calc_types module~mqc_config_parser->module~mqc_calc_types module~mqc_config_parser->module~mqc_calculation_defaults module~mqc_elements->pic_types pic_ascii pic_ascii module~mqc_elements->pic_ascii module~mqc_geometry->pic_types module~mqc_method_types->pic_types pic_mpi_lib pic_mpi_lib module~mqc_mpi_comms->pic_mpi_lib module~mqc_physical_constants->pic_types module~mqc_xyz_reader->pic_types module~mqc_xyz_reader->module~mqc_error module~mqc_xyz_reader->module~mqc_geometry module~mqc_calc_types->pic_types module~mqc_calculation_defaults->pic_types

Global coordinator for distributing fragments to node coordinators will act as a node coordinator for a single node calculation Uses int64 for total_fragments to handle large fragment counts that overflow int32. Bond connectivity is accessed via ctx%sys_geom%bonds

Arguments

Type IntentOptional Attributes Name
class(*), intent(in) :: ctx
type(json_output_data_t), intent(out), optional :: json_data

JSON output data

Calls

proc~~global_coordinator~~CallsGraph proc~global_coordinator global_coordinator abort_comm abort_comm proc~global_coordinator->abort_comm comm_world comm_world proc~global_coordinator->comm_world error error proc~global_coordinator->error proc~global_coordinator_impl global_coordinator_impl proc~global_coordinator->proc~global_coordinator_impl proc~global_coordinator_impl->abort_comm proc~global_coordinator_impl->error allocate_dipole allocate_dipole proc~global_coordinator_impl->allocate_dipole allocate_gradient allocate_gradient proc~global_coordinator_impl->allocate_gradient allocate_hessian allocate_hessian proc~global_coordinator_impl->allocate_hessian destroy destroy proc~global_coordinator_impl->destroy get_elapsed_time get_elapsed_time proc~global_coordinator_impl->get_elapsed_time info info proc~global_coordinator_impl->info proc~compute_mbe compute_mbe proc~global_coordinator_impl->proc~compute_mbe proc~handle_group_node_requests handle_group_node_requests proc~global_coordinator_impl->proc~handle_group_node_requests proc~handle_group_results handle_group_results proc~global_coordinator_impl->proc~handle_group_results proc~handle_local_worker_requests_group handle_local_worker_requests_group proc~global_coordinator_impl->proc~handle_local_worker_requests_group proc~handle_local_worker_results handle_local_worker_results proc~global_coordinator_impl->proc~handle_local_worker_results proc~handle_node_results handle_node_results proc~global_coordinator_impl->proc~handle_node_results proc~mbe_base_has_geometry many_body_expansion_t%mbe_base_has_geometry proc~global_coordinator_impl->proc~mbe_base_has_geometry proc~queue_destroy queue_destroy proc~global_coordinator_impl->proc~queue_destroy proc~queue_init_from_list queue_init_from_list proc~global_coordinator_impl->proc~queue_init_from_list proc~queue_is_empty queue_is_empty proc~global_coordinator_impl->proc~queue_is_empty proc~send_group_assignment_matrix send_group_assignment_matrix proc~global_coordinator_impl->proc~send_group_assignment_matrix start start proc~global_coordinator_impl->start temp_ids temp_ids proc~global_coordinator_impl->temp_ids to_char to_char proc~global_coordinator_impl->to_char verbose verbose proc~global_coordinator_impl->verbose proc~compute_mbe->abort_comm proc~compute_mbe->error proc~compute_mbe->info proc~compute_mbe->to_char cart_disp cart_disp proc~compute_mbe->cart_disp configuration configuration proc~compute_mbe->configuration fc_mdyne fc_mdyne proc~compute_mbe->fc_mdyne force_constants force_constants proc~compute_mbe->force_constants frequencies frequencies proc~compute_mbe->frequencies get_message get_message proc~compute_mbe->get_message has_error has_error proc~compute_mbe->has_error proc~build_mbe_lookup_table build_mbe_lookup_table proc~compute_mbe->proc~build_mbe_lookup_table proc~compute_mbe_delta compute_mbe_delta proc~compute_mbe->proc~compute_mbe_delta proc~compute_mbe_dipole compute_mbe_dipole proc~compute_mbe->proc~compute_mbe_dipole proc~compute_mbe_dipole_derivatives compute_mbe_dipole_derivatives proc~compute_mbe->proc~compute_mbe_dipole_derivatives proc~compute_mbe_gradient compute_mbe_gradient proc~compute_mbe->proc~compute_mbe_gradient proc~compute_mbe_hessian compute_mbe_hessian proc~compute_mbe->proc~compute_mbe_hessian proc~compute_thermochemistry compute_thermochemistry proc~compute_mbe->proc~compute_thermochemistry proc~compute_vibrational_analysis compute_vibrational_analysis proc~compute_mbe->proc~compute_vibrational_analysis proc~energy_total energy_t%energy_total proc~compute_mbe->proc~energy_total proc~fragment_lookup_destroy fragment_lookup_t%fragment_lookup_destroy proc~compute_mbe->proc~fragment_lookup_destroy proc~map_fragment_to_system_dipole_derivatives map_fragment_to_system_dipole_derivatives proc~compute_mbe->proc~map_fragment_to_system_dipole_derivatives proc~map_fragment_to_system_gradient map_fragment_to_system_gradient proc~compute_mbe->proc~map_fragment_to_system_gradient proc~map_fragment_to_system_hessian map_fragment_to_system_hessian proc~compute_mbe->proc~map_fragment_to_system_hessian proc~print_detailed_breakdown print_detailed_breakdown proc~compute_mbe->proc~print_detailed_breakdown proc~print_mbe_energy_breakdown print_mbe_energy_breakdown proc~compute_mbe->proc~print_mbe_energy_breakdown proc~print_mbe_gradient_info print_mbe_gradient_info proc~compute_mbe->proc~print_mbe_gradient_info proc~print_vibrational_analysis print_vibrational_analysis proc~compute_mbe->proc~print_vibrational_analysis reduced_masses reduced_masses proc~compute_mbe->reduced_masses warning warning proc~compute_mbe->warning iprobe iprobe proc~handle_group_node_requests->iprobe irecv irecv proc~handle_group_node_requests->irecv isend isend proc~handle_group_node_requests->isend proc~queue_pop queue_pop proc~handle_group_node_requests->proc~queue_pop proc~send_fragment_payload_from_row send_fragment_payload_from_row proc~handle_group_node_requests->proc~send_fragment_payload_from_row proc~handle_group_results->abort_comm proc~handle_group_results->error proc~handle_group_results->get_elapsed_time proc~handle_group_results->info proc~handle_group_results->to_char proc~handle_group_results->iprobe proc~handle_group_results->irecv proc~error_get_message error_t%error_get_message proc~handle_group_results->proc~error_get_message proc~result_irecv result_irecv proc~handle_group_results->proc~result_irecv recv recv proc~handle_group_results->recv proc~handle_local_worker_requests_group->iprobe proc~handle_local_worker_requests_group->irecv proc~handle_local_worker_requests_group->isend proc~handle_local_worker_requests_group->proc~queue_pop proc~handle_local_worker_requests_group->proc~send_fragment_payload_from_row proc~handle_local_worker_results->abort_comm proc~handle_local_worker_results->error proc~handle_local_worker_results->get_elapsed_time proc~handle_local_worker_results->info proc~handle_local_worker_results->to_char proc~handle_local_worker_results->iprobe proc~handle_local_worker_results->proc~error_get_message proc~handle_local_worker_results->proc~result_irecv proc~handle_node_results->abort_comm proc~handle_node_results->error proc~handle_node_results->get_elapsed_time proc~handle_node_results->info proc~handle_node_results->to_char proc~handle_node_results->iprobe proc~handle_node_results->irecv proc~handle_node_results->proc~error_get_message proc~handle_node_results->proc~result_irecv proc~send_group_assignment_matrix->isend proc~build_mbe_lookup_table->get_elapsed_time proc~build_mbe_lookup_table->start proc~build_mbe_lookup_table->to_char debug debug proc~build_mbe_lookup_table->debug proc~error_add_context error_t%error_add_context proc~build_mbe_lookup_table->proc~error_add_context proc~error_has_error error_t%error_has_error proc~build_mbe_lookup_table->proc~error_has_error proc~fragment_lookup_init fragment_lookup_t%fragment_lookup_init proc~build_mbe_lookup_table->proc~fragment_lookup_init proc~fragment_lookup_insert fragment_lookup_t%fragment_lookup_insert proc~build_mbe_lookup_table->proc~fragment_lookup_insert proc~compute_mbe_delta->abort_comm proc~compute_mbe_delta->error proc~fragment_lookup_find fragment_lookup_t%fragment_lookup_find proc~compute_mbe_delta->proc~fragment_lookup_find proc~get_next_combination get_next_combination proc~compute_mbe_delta->proc~get_next_combination proc~compute_mbe_dipole->abort_comm proc~compute_mbe_dipole->error proc~compute_mbe_dipole->proc~fragment_lookup_find proc~compute_mbe_dipole->proc~get_next_combination proc~compute_mbe_dipole_derivatives->proc~map_fragment_to_system_dipole_derivatives proc~compute_mbe_dipole_derivatives->proc~fragment_lookup_find proc~compute_mbe_dipole_derivatives->proc~get_next_combination proc~compute_mbe_gradient->abort_comm proc~compute_mbe_gradient->error proc~compute_mbe_gradient->proc~map_fragment_to_system_gradient proc~compute_mbe_gradient->proc~fragment_lookup_find proc~compute_mbe_gradient->proc~get_next_combination proc~compute_mbe_hessian->proc~map_fragment_to_system_hessian proc~compute_mbe_hessian->proc~fragment_lookup_find proc~compute_mbe_hessian->proc~get_next_combination proc~compute_electronic_entropy compute_electronic_entropy proc~compute_thermochemistry->proc~compute_electronic_entropy proc~compute_moments_of_inertia compute_moments_of_inertia proc~compute_thermochemistry->proc~compute_moments_of_inertia proc~compute_partition_functions compute_partition_functions proc~compute_thermochemistry->proc~compute_partition_functions proc~compute_rotational_constants compute_rotational_constants proc~compute_thermochemistry->proc~compute_rotational_constants proc~compute_rotational_thermo compute_rotational_thermo proc~compute_thermochemistry->proc~compute_rotational_thermo proc~compute_translational_thermo compute_translational_thermo proc~compute_thermochemistry->proc~compute_translational_thermo proc~compute_vibrational_thermo compute_vibrational_thermo proc~compute_thermochemistry->proc~compute_vibrational_thermo proc~compute_zpe compute_zpe proc~compute_thermochemistry->proc~compute_zpe proc~compute_cartesian_displacements compute_cartesian_displacements proc~compute_vibrational_analysis->proc~compute_cartesian_displacements proc~compute_force_constants compute_force_constants proc~compute_vibrational_analysis->proc~compute_force_constants proc~compute_ir_intensities compute_ir_intensities proc~compute_vibrational_analysis->proc~compute_ir_intensities proc~compute_reduced_masses compute_reduced_masses proc~compute_vibrational_analysis->proc~compute_reduced_masses proc~compute_vibrational_frequencies compute_vibrational_frequencies proc~compute_vibrational_analysis->proc~compute_vibrational_frequencies proc~mp2_total mp2_energy_t%mp2_total proc~energy_total->proc~mp2_total proc~build_fragment_from_indices build_fragment_from_indices proc~map_fragment_to_system_dipole_derivatives->proc~build_fragment_from_indices proc~fragment_destroy physical_fragment_t%fragment_destroy proc~map_fragment_to_system_dipole_derivatives->proc~fragment_destroy proc~redistribute_cap_dipole_derivatives redistribute_cap_dipole_derivatives proc~map_fragment_to_system_dipole_derivatives->proc~redistribute_cap_dipole_derivatives proc~map_fragment_to_system_gradient->abort_comm proc~map_fragment_to_system_gradient->error proc~map_fragment_to_system_gradient->configuration proc~map_fragment_to_system_gradient->debug proc~map_fragment_to_system_gradient->proc~build_fragment_from_indices proc~error_get_full_trace error_t%error_get_full_trace proc~map_fragment_to_system_gradient->proc~error_get_full_trace proc~map_fragment_to_system_gradient->proc~error_has_error proc~map_fragment_to_system_gradient->proc~fragment_destroy proc~redistribute_cap_gradients redistribute_cap_gradients proc~map_fragment_to_system_gradient->proc~redistribute_cap_gradients proc~map_fragment_to_system_hessian->proc~build_fragment_from_indices proc~map_fragment_to_system_hessian->proc~fragment_destroy proc~redistribute_cap_hessian redistribute_cap_hessian proc~map_fragment_to_system_hessian->proc~redistribute_cap_hessian proc~print_detailed_breakdown->verbose proc~print_detailed_breakdown->warning header header proc~print_detailed_breakdown->header level_name level_name proc~print_detailed_breakdown->level_name proc~get_frag_level_name get_frag_level_name proc~print_detailed_breakdown->proc~get_frag_level_name proc~print_mbe_energy_breakdown->info proc~print_mbe_gradient_info->info proc~print_mbe_gradient_info->to_char proc~print_vibrational_analysis->info proc~print_vibrational_analysis->proc~compute_thermochemistry proc~print_vibrational_analysis->warning proc~element_number_to_symbol element_number_to_symbol proc~print_vibrational_analysis->proc~element_number_to_symbol proc~print_thermochemistry print_thermochemistry proc~print_vibrational_analysis->proc~print_thermochemistry proc~result_irecv->irecv proc~result_irecv->recv proc~send_fragment_payload_from_row->isend proc~build_fragment_payload_from_row build_fragment_payload_from_row proc~send_fragment_payload_from_row->proc~build_fragment_payload_from_row proc~build_fragment_from_indices->proc~error_add_context proc~build_fragment_from_indices->proc~error_has_error proc~add_hydrogen_caps add_hydrogen_caps proc~build_fragment_from_indices->proc~add_hydrogen_caps proc~calculate_monomer_distance calculate_monomer_distance proc~build_fragment_from_indices->proc~calculate_monomer_distance proc~check_duplicate_atoms check_duplicate_atoms proc~build_fragment_from_indices->proc~check_duplicate_atoms proc~count_hydrogen_caps count_hydrogen_caps proc~build_fragment_from_indices->proc~count_hydrogen_caps proc~fragment_compute_nelec physical_fragment_t%fragment_compute_nelec proc~build_fragment_from_indices->proc~fragment_compute_nelec proc~element_mass element_mass proc~compute_cartesian_displacements->proc~element_mass proc~compute_ir_intensities->proc~element_mass proc~compute_moments_of_inertia->to_char proc~compute_moments_of_inertia->warning pic_syev pic_syev proc~compute_moments_of_inertia->pic_syev proc~compute_moments_of_inertia->proc~element_mass proc~compute_reduced_masses->proc~element_mass proc~compute_vibrational_frequencies->error proc~compute_vibrational_frequencies->warning proc~compute_vibrational_frequencies->pic_syev proc~mass_weight_hessian mass_weight_hessian proc~compute_vibrational_frequencies->proc~mass_weight_hessian proc~project_translation_rotation project_translation_rotation proc~compute_vibrational_frequencies->proc~project_translation_rotation proc~compute_zpe->to_char proc~compute_zpe->warning proc~error_get_full_trace->proc~error_has_error proc~basis_set_destroy molecular_basis_type%basis_set_destroy proc~fragment_destroy->proc~basis_set_destroy fnv_1a_hash fnv_1a_hash proc~fragment_lookup_find->fnv_1a_hash proc~arrays_equal_internal arrays_equal_internal proc~fragment_lookup_find->proc~arrays_equal_internal sort sort proc~fragment_lookup_find->sort proc~next_prime_internal next_prime_internal proc~fragment_lookup_init->proc~next_prime_internal proc~fragment_lookup_insert->fnv_1a_hash proc~error_set error_t%error_set proc~fragment_lookup_insert->proc~error_set proc~fragment_lookup_insert->sort proc~print_thermochemistry->info

Called by

proc~~global_coordinator~~CalledByGraph proc~global_coordinator global_coordinator interface~global_coordinator global_coordinator interface~global_coordinator->proc~global_coordinator proc~mbe_run_distributed mbe_context_t%mbe_run_distributed proc~mbe_run_distributed->interface~global_coordinator

Source Code

   module subroutine global_coordinator(ctx, json_data)
      !! Global coordinator for distributing fragments to node coordinators
      !! will act as a node coordinator for a single node calculation
      !! Uses int64 for total_fragments to handle large fragment counts that overflow int32.
      !! Bond connectivity is accessed via ctx%sys_geom%bonds
      use mqc_json_output_types, only: json_output_data_t
      use mqc_many_body_expansion, only: mbe_context_t
      class(*), intent(in) :: ctx
      type(json_output_data_t), intent(out), optional :: json_data  !! JSON output data

      ! Cast to mbe_context_t via select type
      select type (ctx)
      type is (mbe_context_t)
         call global_coordinator_impl(ctx, json_data)
      class default
         call logger%error("global_coordinator: expected mbe_context_t")
         call abort_comm(comm_world(), 1)
      end select
   end subroutine global_coordinator