global_coordinator Interface

interface


Calls

interface~~global_coordinator~~CallsGraph interface~global_coordinator global_coordinator proc~global_coordinator global_coordinator interface~global_coordinator->proc~global_coordinator abort_comm abort_comm proc~global_coordinator->abort_comm allocate_dipole allocate_dipole proc~global_coordinator->allocate_dipole allocate_gradient allocate_gradient proc~global_coordinator->allocate_gradient allocate_hessian allocate_hessian proc~global_coordinator->allocate_hessian debug debug proc~global_coordinator->debug destroy destroy proc~global_coordinator->destroy error error proc~global_coordinator->error get_elapsed_time get_elapsed_time proc~global_coordinator->get_elapsed_time info info proc~global_coordinator->info iprobe iprobe proc~global_coordinator->iprobe irecv irecv proc~global_coordinator->irecv isend isend proc~global_coordinator->isend proc~compute_mbe compute_mbe proc~global_coordinator->proc~compute_mbe proc~error_get_message error_t%error_get_message proc~global_coordinator->proc~error_get_message proc~result_irecv result_irecv proc~global_coordinator->proc~result_irecv proc~send_fragment_to_node send_fragment_to_node proc~global_coordinator->proc~send_fragment_to_node proc~send_fragment_to_worker send_fragment_to_worker proc~global_coordinator->proc~send_fragment_to_worker start start proc~global_coordinator->start to_char to_char proc~global_coordinator->to_char verbose verbose proc~global_coordinator->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 proc~result_irecv->irecv recv recv proc~result_irecv->recv proc~send_fragment_to_node->isend proc~send_fragment_to_worker->isend proc~build_mbe_lookup_table->debug proc~build_mbe_lookup_table->get_elapsed_time proc~build_mbe_lookup_table->start proc~build_mbe_lookup_table->to_char 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->debug proc~map_fragment_to_system_gradient->error proc~map_fragment_to_system_gradient->configuration 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~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

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

public module subroutine global_coordinator(resources, total_fragments, polymers, max_level, node_leader_ranks, num_nodes, sys_geom, method_config, calc_type, json_data)

Arguments

Type IntentOptional Attributes Name
type(resources_t), intent(in) :: resources
integer(kind=int64), intent(in) :: total_fragments
integer, intent(in) :: polymers(:,:)
integer, intent(in) :: max_level
integer, intent(in) :: node_leader_ranks(:)
integer, intent(in) :: num_nodes
type(system_geometry_t), intent(in), optional :: sys_geom
type(method_config_t), intent(in) :: method_config

Method configuration
integer(kind=int32), intent(in) :: calc_type
type(json_output_data_t), intent(out), optional :: json_data

JSON output data