do_fragment_work Interface

interface


Calls

interface~~do_fragment_work~~CallsGraph interface~do_fragment_work do_fragment_work proc~do_fragment_work do_fragment_work interface~do_fragment_work->proc~do_fragment_work 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~error_add_context error_t%error_add_context proc~do_fragment_work->proc~error_add_context proc~error_set error_t%error_set proc~do_fragment_work->proc~error_set proc~print_fragment_xyz print_fragment_xyz proc~do_fragment_work->proc~print_fragment_xyz to_char to_char proc~do_fragment_work->to_char 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 info info proc~print_fragment_xyz->info proc~element_number_to_symbol element_number_to_symbol proc~print_fragment_xyz->proc~element_number_to_symbol proc~to_angstrom to_angstrom proc~print_fragment_xyz->proc~to_angstrom proc~configure_dft configure_dft proc~factory_create->proc~configure_dft proc~configure_hf configure_hf proc~factory_create->proc~configure_hf proc~configure_mcscf configure_mcscf proc~factory_create->proc~configure_mcscf proc~configure_xtb configure_xtb proc~factory_create->proc~configure_xtb state_weights state_weights proc~configure_mcscf->state_weights proc~method_type_to_string method_type_to_string proc~configure_xtb->proc~method_type_to_string proc~xtb_has_solvation xtb_config_t%xtb_has_solvation proc~configure_xtb->proc~xtb_has_solvation

Called by

interface~~do_fragment_work~~CalledByGraph interface~do_fragment_work do_fragment_work proc~node_worker node_worker proc~node_worker->interface~do_fragment_work proc~serial_fragment_processor serial_fragment_processor proc~serial_fragment_processor->interface~do_fragment_work proc~serial_gmbe_pie_processor serial_gmbe_pie_processor proc~serial_gmbe_pie_processor->interface~do_fragment_work proc~unfragmented_calculation unfragmented_calculation proc~unfragmented_calculation->interface~do_fragment_work interface~node_worker node_worker interface~node_worker->proc~node_worker interface~serial_fragment_processor serial_fragment_processor interface~serial_fragment_processor->proc~serial_fragment_processor interface~unfragmented_calculation unfragmented_calculation interface~unfragmented_calculation->proc~unfragmented_calculation proc~gmbe_run_serial gmbe_context_t%gmbe_run_serial proc~gmbe_run_serial->proc~serial_gmbe_pie_processor 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 proc~mbe_run_serial mbe_context_t%mbe_run_serial proc~mbe_run_serial->interface~serial_fragment_processor proc~run_unfragmented_calculation run_unfragmented_calculation proc~run_unfragmented_calculation->interface~unfragmented_calculation proc~run_calculation run_calculation proc~run_calculation->proc~run_unfragmented_calculation proc~compute_energy_and_forces compute_energy_and_forces proc~compute_energy_and_forces->proc~run_calculation proc~run_multi_molecule_calculations run_multi_molecule_calculations proc~run_multi_molecule_calculations->proc~run_calculation program~main main program~main->proc~run_calculation

public module subroutine do_fragment_work(fragment_idx, result, method_config, phys_frag, calc_type, world_comm)

Arguments

Type IntentOptional Attributes Name
integer(kind=int64), intent(in) :: fragment_idx
type(calculation_result_t), intent(out) :: result
type(method_config_t), intent(in) :: method_config

Method configuration
type(physical_fragment_t), intent(in), optional :: phys_frag
integer(kind=int32), intent(in) :: calc_type
type(comm_t), intent(in), optional :: world_comm