node_worker Interface

interface


Calls

interface~~node_worker~~CallsGraph interface~node_worker node_worker proc~node_worker node_worker interface~node_worker->proc~node_worker abort_comm abort_comm proc~node_worker->abort_comm error error proc~node_worker->error interface~do_fragment_work do_fragment_work proc~node_worker->interface~do_fragment_work irecv irecv proc~node_worker->irecv isend isend proc~node_worker->isend proc~build_fragment_from_atom_list build_fragment_from_atom_list proc~node_worker->proc~build_fragment_from_atom_list proc~build_fragment_from_indices build_fragment_from_indices proc~node_worker->proc~build_fragment_from_indices proc~error_get_full_trace error_t%error_get_full_trace proc~node_worker->proc~error_get_full_trace proc~error_has_error error_t%error_has_error proc~node_worker->proc~error_has_error proc~fragment_destroy physical_fragment_t%fragment_destroy proc~node_worker->proc~fragment_destroy proc~result_isend result_isend proc~node_worker->proc~result_isend recv recv proc~node_worker->recv to_char to_char proc~node_worker->to_char proc~do_fragment_work do_fragment_work interface~do_fragment_work->proc~do_fragment_work proc~build_fragment_from_atom_list->proc~error_has_error proc~add_hydrogen_caps add_hydrogen_caps proc~build_fragment_from_atom_list->proc~add_hydrogen_caps proc~check_duplicate_atoms check_duplicate_atoms proc~build_fragment_from_atom_list->proc~check_duplicate_atoms proc~count_hydrogen_caps count_hydrogen_caps proc~build_fragment_from_atom_list->proc~count_hydrogen_caps proc~error_add_context error_t%error_add_context proc~build_fragment_from_atom_list->proc~error_add_context proc~fragment_compute_nelec physical_fragment_t%fragment_compute_nelec proc~build_fragment_from_atom_list->proc~fragment_compute_nelec proc~build_fragment_from_indices->proc~error_has_error 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~build_fragment_from_indices->proc~check_duplicate_atoms proc~build_fragment_from_indices->proc~count_hydrogen_caps proc~build_fragment_from_indices->proc~error_add_context proc~build_fragment_from_indices->proc~fragment_compute_nelec 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~result_isend->isend send send proc~result_isend->send proc~atomic_basis_destroy atomic_basis_type%atomic_basis_destroy proc~basis_set_destroy->proc~atomic_basis_destroy 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~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 configuration configuration proc~do_fragment_work->configuration proc~calc_type_to_string calc_type_to_string proc~do_fragment_work->proc~calc_type_to_string 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~cgto_destroy cgto_type%cgto_destroy proc~atomic_basis_destroy->proc~cgto_destroy 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 proc~print_fragment_xyz->to_char proc~print_fragment_xyz->proc~element_number_to_symbol proc~print_fragment_xyz->proc~to_angstrom info info proc~print_fragment_xyz->info

Called by

interface~~node_worker~~CalledByGraph interface~node_worker node_worker proc~gmbe_run_distributed gmbe_context_t%gmbe_run_distributed proc~gmbe_run_distributed->interface~node_worker proc~mbe_run_distributed mbe_context_t%mbe_run_distributed proc~mbe_run_distributed->interface~node_worker

public module subroutine node_worker(resources, sys_geom, method_config, calc_type)

Arguments

Type IntentOptional Attributes Name
type(resources_t), intent(in) :: resources
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