hessian_worker Interface

interface


Calls

interface~~hessian_worker~~CallsGraph interface~hessian_worker hessian_worker proc~hessian_worker hessian_worker interface~hessian_worker->proc~hessian_worker abort_comm abort_comm proc~hessian_worker->abort_comm calc_gradient calc_gradient proc~hessian_worker->calc_gradient error error proc~hessian_worker->error irecv irecv proc~hessian_worker->irecv isend isend proc~hessian_worker->isend proc~copy_and_displace_geometry copy_and_displace_geometry proc~hessian_worker->proc~copy_and_displace_geometry proc~create_method create_method proc~hessian_worker->proc~create_method proc~error_get_message error_t%error_get_message proc~hessian_worker->proc~error_get_message proc~fragment_compute_nelec physical_fragment_t%fragment_compute_nelec proc~hessian_worker->proc~fragment_compute_nelec proc~result_destroy calculation_result_t%result_destroy proc~hessian_worker->proc~result_destroy send send proc~hessian_worker->send to_char to_char proc~hessian_worker->to_char proc~factory_create method_factory_t%factory_create proc~create_method->proc~factory_create proc~result_reset calculation_result_t%result_reset proc~result_destroy->proc~result_reset 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 proc~energy_reset energy_t%energy_reset proc~result_reset->proc~energy_reset proc~error_clear error_t%error_clear proc~result_reset->proc~error_clear 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 proc~mp2_reset mp2_energy_t%mp2_reset proc~energy_reset->proc~mp2_reset

Called by

interface~~hessian_worker~~CalledByGraph interface~hessian_worker hessian_worker proc~distributed_unfragmented_hessian distributed_unfragmented_hessian proc~distributed_unfragmented_hessian->interface~hessian_worker interface~distributed_unfragmented_hessian distributed_unfragmented_hessian interface~distributed_unfragmented_hessian->proc~distributed_unfragmented_hessian proc~run_unfragmented_calculation run_unfragmented_calculation proc~run_unfragmented_calculation->interface~distributed_unfragmented_hessian 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

private module subroutine hessian_worker(world_comm, sys_geom, config)

Arguments

Type IntentOptional Attributes Name
type(comm_t), intent(in) :: world_comm
type(system_geometry_t), intent(in) :: sys_geom
type(driver_config_t), intent(in) :: config

Driver configuration