serial_fragment_processor Interface

interface


Calls

interface~~serial_fragment_processor~~CallsGraph interface~serial_fragment_processor serial_fragment_processor proc~serial_fragment_processor serial_fragment_processor interface~serial_fragment_processor->proc~serial_fragment_processor configuration configuration proc~serial_fragment_processor->configuration error error proc~serial_fragment_processor->error get_elapsed_time get_elapsed_time proc~serial_fragment_processor->get_elapsed_time info info proc~serial_fragment_processor->info interface~do_fragment_work do_fragment_work proc~serial_fragment_processor->interface~do_fragment_work omp_get_max_threads omp_get_max_threads proc~serial_fragment_processor->omp_get_max_threads omp_set_num_threads omp_set_num_threads proc~serial_fragment_processor->omp_set_num_threads proc~build_fragment_from_indices build_fragment_from_indices proc~serial_fragment_processor->proc~build_fragment_from_indices proc~calc_type_to_string calc_type_to_string proc~serial_fragment_processor->proc~calc_type_to_string proc~compute_mbe compute_mbe proc~serial_fragment_processor->proc~compute_mbe proc~energy_total energy_t%energy_total proc~serial_fragment_processor->proc~energy_total proc~error_get_full_trace error_t%error_get_full_trace proc~serial_fragment_processor->proc~error_get_full_trace proc~error_get_message error_t%error_get_message proc~serial_fragment_processor->proc~error_get_message proc~error_has_error error_t%error_has_error proc~serial_fragment_processor->proc~error_has_error proc~fragment_destroy physical_fragment_t%fragment_destroy proc~serial_fragment_processor->proc~fragment_destroy proc~mbe_result_allocate_dipole mbe_result_t%mbe_result_allocate_dipole proc~serial_fragment_processor->proc~mbe_result_allocate_dipole proc~mbe_result_allocate_gradient mbe_result_t%mbe_result_allocate_gradient proc~serial_fragment_processor->proc~mbe_result_allocate_gradient proc~mbe_result_allocate_hessian mbe_result_t%mbe_result_allocate_hessian proc~serial_fragment_processor->proc~mbe_result_allocate_hessian start start proc~serial_fragment_processor->start to_char to_char proc~serial_fragment_processor->to_char verbose verbose proc~serial_fragment_processor->verbose proc~do_fragment_work do_fragment_work interface~do_fragment_work->proc~do_fragment_work 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~error_add_context error_t%error_add_context proc~build_fragment_from_indices->proc~error_add_context proc~fragment_compute_nelec physical_fragment_t%fragment_compute_nelec proc~build_fragment_from_indices->proc~fragment_compute_nelec proc~compute_mbe->configuration proc~compute_mbe->error proc~compute_mbe->info proc~compute_mbe->proc~energy_total proc~compute_mbe->to_char abort_comm abort_comm proc~compute_mbe->abort_comm cart_disp cart_disp proc~compute_mbe->cart_disp 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~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~mp2_total mp2_energy_t%mp2_total proc~energy_total->proc~mp2_total 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 proc~atomic_basis_destroy atomic_basis_type%atomic_basis_destroy proc~basis_set_destroy->proc~atomic_basis_destroy proc~build_mbe_lookup_table->get_elapsed_time proc~build_mbe_lookup_table->proc~error_has_error proc~build_mbe_lookup_table->start proc~build_mbe_lookup_table->to_char proc~build_mbe_lookup_table->proc~error_add_context debug debug proc~build_mbe_lookup_table->debug 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~to_angstrom to_angstrom proc~calculate_monomer_distance->proc~to_angstrom proc~check_duplicate_atoms->error proc~check_duplicate_atoms->to_char proc~element_number_to_symbol element_number_to_symbol proc~check_duplicate_atoms->proc~element_number_to_symbol proc~error_set error_t%error_set proc~check_duplicate_atoms->proc~error_set proc~compute_mbe_delta->error proc~compute_mbe_delta->abort_comm 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->error proc~compute_mbe_dipole->abort_comm 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->error proc~compute_mbe_gradient->abort_comm 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~do_fragment_work->configuration proc~do_fragment_work->proc~calc_type_to_string proc~do_fragment_work->to_char proc~do_fragment_work->proc~error_add_context calc_energy calc_energy proc~do_fragment_work->calc_energy calc_gradient calc_gradient proc~do_fragment_work->calc_gradient calc_hessian calc_hessian proc~do_fragment_work->calc_hessian proc~create_method create_method proc~do_fragment_work->proc~create_method proc~energy_reset energy_t%energy_reset proc~do_fragment_work->proc~energy_reset proc~do_fragment_work->proc~error_set proc~print_fragment_xyz print_fragment_xyz proc~do_fragment_work->proc~print_fragment_xyz proc~map_fragment_to_system_dipole_derivatives->proc~build_fragment_from_indices 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->configuration proc~map_fragment_to_system_gradient->error proc~map_fragment_to_system_gradient->proc~build_fragment_from_indices 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~map_fragment_to_system_gradient->abort_comm proc~map_fragment_to_system_gradient->debug 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~print_vibrational_analysis->proc~element_number_to_symbol proc~print_thermochemistry print_thermochemistry proc~print_vibrational_analysis->proc~print_thermochemistry proc~cgto_destroy cgto_type%cgto_destroy proc~atomic_basis_destroy->proc~cgto_destroy 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~factory_create method_factory_t%factory_create proc~create_method->proc~factory_create proc~mp2_reset mp2_energy_t%mp2_reset proc~energy_reset->proc~mp2_reset 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->proc~error_set proc~fragment_lookup_insert->fnv_1a_hash proc~fragment_lookup_insert->sort proc~print_fragment_xyz->info proc~print_fragment_xyz->to_char proc~print_fragment_xyz->proc~element_number_to_symbol proc~print_fragment_xyz->proc~to_angstrom proc~print_thermochemistry->info

Called by

interface~~serial_fragment_processor~~CalledByGraph interface~serial_fragment_processor serial_fragment_processor proc~mbe_run_serial mbe_context_t%mbe_run_serial proc~mbe_run_serial->interface~serial_fragment_processor

public module subroutine serial_fragment_processor(total_fragments, polymers, max_level, sys_geom, method_config, calc_type, json_data)

Arguments

Type IntentOptional Attributes Name
integer(kind=int64), intent(in) :: total_fragments
integer, intent(in) :: polymers(:,:)
integer, intent(in) :: max_level
type(system_geometry_t), intent(in) :: 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