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mod_runner_interface

Lines: 129 | Visibility: private

Type and routines that can be used to interface RuNNer with other programs. author: Knut Nikolas Lausch, Gunnar Schmitz, Moritz R. Schaefer

Dependencies

Uses

module~~mod_runner_interface~~UsesGraph module~mod_runner_interface mod_runner_interface iso_c_binding iso_c_binding module~mod_runner_interface->iso_c_binding module~mod_abstract_charge_equilibration mod_abstract_charge_equilibration module~mod_runner_interface->module~mod_abstract_charge_equilibration module~mod_abstract_electrostatics mod_abstract_electrostatics module~mod_runner_interface->module~mod_abstract_electrostatics module~mod_abstract_property_model mod_abstract_property_model module~mod_runner_interface->module~mod_abstract_property_model module~mod_cutoff_function mod_cutoff_function module~mod_runner_interface->module~mod_cutoff_function module~mod_ee4g_feature_calculator mod_ee4g_feature_calculator module~mod_runner_interface->module~mod_ee4g_feature_calculator module~mod_feature_calculator mod_feature_calculator module~mod_runner_interface->module~mod_feature_calculator module~mod_feature_map_neighborlist mod_feature_map_neighborlist module~mod_runner_interface->module~mod_feature_map_neighborlist module~mod_global_feature_statistics mod_global_feature_statistics module~mod_runner_interface->module~mod_global_feature_statistics module~mod_hirshfeld_vdw mod_hirshfeld_vdw module~mod_runner_interface->module~mod_hirshfeld_vdw module~mod_mpi mod_mpi module~mod_runner_interface->module~mod_mpi module~mod_periodic_table mod_periodic_table module~mod_runner_interface->module~mod_periodic_table module~mod_precision mod_precision module~mod_runner_interface->module~mod_precision module~mod_settings mod_settings module~mod_runner_interface->module~mod_settings module~mod_structures mod_structures module~mod_runner_interface->module~mod_structures module~mod_structures_helper mod_structures_helper module~mod_runner_interface->module~mod_structures_helper module~mod_throw mod_throw module~mod_runner_interface->module~mod_throw module~mod_two_body mod_two_body module~mod_runner_interface->module~mod_two_body module~mod_abstract_charge_equilibration->module~mod_abstract_electrostatics module~mod_abstract_charge_equilibration->module~mod_periodic_table module~mod_abstract_charge_equilibration->module~mod_precision module~mod_abstract_charge_equilibration->module~mod_structures module~mod_abstract_electrostatics->module~mod_precision module~mod_abstract_electrostatics->module~mod_structures module~mod_abstract_property_model->module~mod_precision module~mod_abstract_property_model->module~mod_settings module~mod_abstract_property_model->module~mod_throw module~mod_array_helpers mod_array_helpers module~mod_abstract_property_model->module~mod_array_helpers module~mod_initialize_array mod_initialize_array module~mod_abstract_property_model->module~mod_initialize_array module~mod_io mod_io module~mod_abstract_property_model->module~mod_io module~mod_random mod_random module~mod_abstract_property_model->module~mod_random module~mod_cutoff_function->module~mod_precision module~mod_cutoff_function->module~mod_throw module~mod_abstract_cutoff_function mod_abstract_cutoff_function module~mod_cutoff_function->module~mod_abstract_cutoff_function module~mod_cutoff_function_cosine mod_cutoff_function_cosine module~mod_cutoff_function->module~mod_cutoff_function_cosine module~mod_cutoff_function_hard mod_cutoff_function_hard module~mod_cutoff_function->module~mod_cutoff_function_hard module~mod_cutoff_function_hypertangent mod_cutoff_function_hypertangent module~mod_cutoff_function->module~mod_cutoff_function_hypertangent module~mod_cutoff_function_hypertangent_approx mod_cutoff_function_hypertangent_approx module~mod_cutoff_function->module~mod_cutoff_function_hypertangent_approx module~mod_cutoff_function_null mod_cutoff_function_null module~mod_cutoff_function->module~mod_cutoff_function_null module~mod_cutoff_function_polynomial mod_cutoff_function_polynomial module~mod_cutoff_function->module~mod_cutoff_function_polynomial module~mod_cutoff_function_vdw mod_cutoff_function_vdw module~mod_cutoff_function->module~mod_cutoff_function_vdw module~mod_cutoff_function->module~mod_io module~mod_ee4g_feature_calculator->module~mod_feature_map_neighborlist module~mod_ee4g_feature_calculator->module~mod_periodic_table module~mod_ee4g_feature_calculator->module~mod_precision module~mod_ee4g_feature_calculator->module~mod_settings module~mod_ee4g_feature_calculator->module~mod_structures module~mod_ee4g_feature_calculator->module~mod_throw module~mod_constants mod_constants module~mod_ee4g_feature_calculator->module~mod_constants module~mod_global_feature_calculator mod_global_feature_calculator module~mod_ee4g_feature_calculator->module~mod_global_feature_calculator module~mod_inputnn mod_inputnn module~mod_ee4g_feature_calculator->module~mod_inputnn module~mod_ee4g_feature_calculator->module~mod_io module~mod_outer_product mod_outer_product module~mod_ee4g_feature_calculator->module~mod_outer_product module~mod_path mod_path module~mod_ee4g_feature_calculator->module~mod_path module~mod_sort mod_sort module~mod_ee4g_feature_calculator->module~mod_sort module~mod_feature_calculator->module~mod_cutoff_function module~mod_feature_calculator->module~mod_feature_map_neighborlist module~mod_feature_calculator->module~mod_mpi module~mod_feature_calculator->module~mod_periodic_table module~mod_feature_calculator->module~mod_precision module~mod_feature_calculator->module~mod_settings module~mod_feature_calculator->module~mod_structures module~mod_feature_calculator->module~mod_throw module~mod_angular_symmetry_function_3 mod_angular_symmetry_function_3 module~mod_feature_calculator->module~mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_8 mod_angular_symmetry_function_8 module~mod_feature_calculator->module~mod_angular_symmetry_function_8 module~mod_angular_symmetry_function_9 mod_angular_symmetry_function_9 module~mod_feature_calculator->module~mod_angular_symmetry_function_9 module~mod_feature_calculator->module~mod_array_helpers module~mod_atomic_descriptor mod_atomic_descriptor module~mod_feature_calculator->module~mod_atomic_descriptor module~mod_data_container mod_data_container module~mod_feature_calculator->module~mod_data_container module~mod_element mod_element module~mod_feature_calculator->module~mod_element module~mod_extrapolation_warning mod_extrapolation_warning module~mod_feature_calculator->module~mod_extrapolation_warning module~mod_feature_map mod_feature_map module~mod_feature_calculator->module~mod_feature_map module~mod_feature_calculator->module~mod_io module~mod_optional_args mod_optional_args module~mod_feature_calculator->module~mod_optional_args module~mod_overlap_matrix mod_overlap_matrix module~mod_feature_calculator->module~mod_overlap_matrix module~mod_feature_calculator->module~mod_path module~mod_radial_symmetry_function_1 mod_radial_symmetry_function_1 module~mod_feature_calculator->module~mod_radial_symmetry_function_1 module~mod_radial_symmetry_function_2 mod_radial_symmetry_function_2 module~mod_feature_calculator->module~mod_radial_symmetry_function_2 module~mod_set_integer mod_set_integer module~mod_feature_calculator->module~mod_set_integer module~mod_timer mod_timer module~mod_feature_calculator->module~mod_timer module~mod_feature_map_neighborlist->module~mod_mpi module~mod_feature_map_neighborlist->module~mod_precision module~mod_feature_map_neighborlist->module~mod_structures module~mod_feature_map_neighborlist->module~mod_throw module~mod_feature_map_neighborlist->module~mod_abstract_cutoff_function module~mod_feature_map_neighborlist->module~mod_constants module~mod_feature_map_neighborlist->module~mod_io module~mod_neighborlist mod_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist module~mod_feature_map_neighborlist->module~mod_timer module~mod_global_feature_statistics->module~mod_periodic_table module~mod_global_feature_statistics->module~mod_precision module~mod_global_feature_statistics->module~mod_throw module~mod_free mod_free module~mod_global_feature_statistics->module~mod_free module~mod_global_feature_statistics->module~mod_io module~mod_statistics_container mod_statistics_container module~mod_global_feature_statistics->module~mod_statistics_container module~mod_statisticsfile mod_statisticsfile module~mod_global_feature_statistics->module~mod_statisticsfile module~mod_hirshfeld_vdw->module~mod_feature_map_neighborlist module~mod_hirshfeld_vdw->module~mod_mpi module~mod_hirshfeld_vdw->module~mod_periodic_table module~mod_hirshfeld_vdw->module~mod_precision module~mod_hirshfeld_vdw->module~mod_throw module~mod_hirshfeld_vdw->module~mod_io module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_periodic_table->module~mod_precision module~mod_periodic_table->module~mod_throw module~mod_periodic_table->module~mod_array_helpers module~mod_periodic_table->module~mod_constants module~mod_periodic_table->module~mod_io module~mod_precision->iso_c_binding iso_fortran_env iso_fortran_env module~mod_precision->iso_fortran_env module~mod_settings->module~mod_periodic_table module~mod_settings->module~mod_precision module~mod_settings->module~mod_throw module~mod_settings->module~mod_constants module~mod_cpu_vendor mod_cpu_vendor module~mod_settings->module~mod_cpu_vendor module~mod_settings->module~mod_io module~mod_structures->module~mod_mpi module~mod_structures->module~mod_periodic_table module~mod_structures->module~mod_precision module~mod_structures->module~mod_structures_helper module~mod_structures->module~mod_throw module~mod_structures->module~mod_array_helpers module~mod_structures->module~mod_constants module~mod_linalg mod_linalg module~mod_structures->module~mod_linalg module~mod_structures_helper->module~mod_precision module~mod_structures_helper->module~mod_linalg module~mod_throw->iso_c_binding module~mod_throw->module~mod_mpi module~mod_throw->module~mod_precision module~mod_throw->iso_fortran_env module~mod_throw->module~mod_io module~mod_throw->module~mod_sort module~mod_two_body->module~mod_cutoff_function module~mod_two_body->module~mod_feature_map_neighborlist module~mod_two_body->module~mod_periodic_table module~mod_two_body->module~mod_precision module~mod_two_body->module~mod_settings module~mod_two_body->module~mod_structures module~mod_two_body->module~mod_throw module~mod_dataloader_file mod_dataloader_file module~mod_two_body->module~mod_dataloader_file module~mod_dataset_storage mod_dataset_storage module~mod_two_body->module~mod_dataset_storage module~mod_two_body->module~mod_io module~mod_abstract_cutoff_function->module~mod_precision module~mod_angular_symmetry_function_3->module~mod_cutoff_function module~mod_angular_symmetry_function_3->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_3->module~mod_periodic_table module~mod_angular_symmetry_function_3->module~mod_precision module~mod_angular_symmetry_function_3->module~mod_structures module~mod_angular_symmetry_function_3->module~mod_throw module~mod_angular_symmetry_function_3->module~mod_constants module~mod_angular_symmetry_function_3->module~mod_feature_map module~mod_abstract_angular_symmetry_function mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_3->module~mod_abstract_angular_symmetry_function module~mod_abstract_symmetry_function mod_abstract_symmetry_function module~mod_angular_symmetry_function_3->module~mod_abstract_symmetry_function module~mod_fastmath mod_fastmath module~mod_angular_symmetry_function_3->module~mod_fastmath module~mod_hash mod_hash module~mod_angular_symmetry_function_3->module~mod_hash module~mod_angular_symmetry_function_8->module~mod_cutoff_function module~mod_angular_symmetry_function_8->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_8->module~mod_periodic_table module~mod_angular_symmetry_function_8->module~mod_precision module~mod_angular_symmetry_function_8->module~mod_structures module~mod_angular_symmetry_function_8->module~mod_throw module~mod_angular_symmetry_function_8->module~mod_constants module~mod_angular_symmetry_function_8->module~mod_feature_map module~mod_angular_symmetry_function_8->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_8->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_8->module~mod_hash module~mod_angular_symmetry_function_9->module~mod_cutoff_function module~mod_angular_symmetry_function_9->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_9->module~mod_periodic_table module~mod_angular_symmetry_function_9->module~mod_precision module~mod_angular_symmetry_function_9->module~mod_structures module~mod_angular_symmetry_function_9->module~mod_throw module~mod_angular_symmetry_function_9->module~mod_constants module~mod_angular_symmetry_function_9->module~mod_feature_map module~mod_angular_symmetry_function_9->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_9->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_9->module~mod_fastmath module~mod_angular_symmetry_function_9->module~mod_hash module~mod_array_helpers->module~mod_precision module~mod_array_helpers->module~mod_throw module~mod_atomic_descriptor->module~mod_precision module~mod_atomic_descriptor->module~mod_structures module~mod_atomic_descriptor->module~mod_element module~mod_constants->iso_c_binding module~mod_constants->module~mod_precision module~mod_cpu_vendor->iso_c_binding module~mod_cutoff_function_cosine->module~mod_precision module~mod_cutoff_function_cosine->module~mod_abstract_cutoff_function module~mod_cutoff_function_cosine->module~mod_constants module~mod_cutoff_function_hard->module~mod_precision module~mod_cutoff_function_hard->module~mod_abstract_cutoff_function module~mod_cutoff_function_hypertangent->module~mod_precision module~mod_cutoff_function_hypertangent->module~mod_abstract_cutoff_function module~mod_cutoff_function_hypertangent_approx->module~mod_precision module~mod_cutoff_function_hypertangent_approx->module~mod_abstract_cutoff_function module~mod_cutoff_function_null->module~mod_precision module~mod_cutoff_function_null->module~mod_throw module~mod_cutoff_function_null->module~mod_abstract_cutoff_function module~mod_cutoff_function_polynomial->module~mod_precision module~mod_cutoff_function_polynomial->module~mod_abstract_cutoff_function module~mod_cutoff_function_polynomial->module~mod_fastmath module~mod_cutoff_function_vdw->module~mod_precision module~mod_cutoff_function_vdw->module~mod_abstract_cutoff_function module~mod_data_container->module~mod_precision module~mod_data_container->module~mod_throw module~mod_data_container->module~mod_io module~mod_dataloader_file->module~mod_cutoff_function module~mod_dataloader_file->module~mod_feature_calculator module~mod_dataloader_file->module~mod_feature_map_neighborlist module~mod_dataloader_file->module~mod_mpi module~mod_dataloader_file->module~mod_periodic_table module~mod_dataloader_file->module~mod_precision module~mod_dataloader_file->module~mod_structures module~mod_dataloader_file->module~mod_throw module~mod_dataloader_file->module~mod_io module~mod_dataloader_file->module~mod_optional_args module~mod_abstract_structure_data_file mod_abstract_structure_data_file module~mod_dataloader_file->module~mod_abstract_structure_data_file module~mod_databatcher mod_databatcher module~mod_dataloader_file->module~mod_databatcher module~mod_memory_estimation mod_memory_estimation module~mod_dataloader_file->module~mod_memory_estimation module~mod_split_and_assign mod_split_and_assign module~mod_dataloader_file->module~mod_split_and_assign module~mod_dataset_storage->module~mod_mpi module~mod_dataset_storage->module~mod_sort mod_property_list mod_property_list module~mod_dataset_storage->mod_property_list module~mod_storage_container mod_storage_container module~mod_dataset_storage->module~mod_storage_container module~mod_element->module~mod_cutoff_function module~mod_element->module~mod_mpi module~mod_element->module~mod_periodic_table module~mod_element->module~mod_precision module~mod_element->module~mod_throw module~mod_element->module~mod_angular_symmetry_function_3 module~mod_element->module~mod_angular_symmetry_function_9 module~mod_element->module~mod_constants module~mod_element->module~mod_feature_map module~mod_element->module~mod_io module~mod_element->module~mod_optional_args module~mod_element->module~mod_radial_symmetry_function_2 module~mod_element->module~mod_set_integer module~mod_arrays_init mod_arrays_init module~mod_element->module~mod_arrays_init module~mod_decorations mod_decorations module~mod_element->module~mod_decorations module~mod_dubious_feature_map_handler mod_dubious_feature_map_handler module~mod_element->module~mod_dubious_feature_map_handler module~mod_element->module~mod_hash module~mod_set_character mod_set_character module~mod_element->module~mod_set_character module~mod_extrapolation_warning->iso_c_binding module~mod_extrapolation_warning->module~mod_periodic_table module~mod_extrapolation_warning->module~mod_precision module~mod_extrapolation_warning->module~mod_throw module~mod_abstract_warning mod_abstract_warning module~mod_extrapolation_warning->module~mod_abstract_warning module~mod_feature_map->module~mod_cutoff_function module~mod_feature_map->module~mod_feature_map_neighborlist module~mod_feature_map->module~mod_precision module~mod_feature_map->module~mod_structures module~mod_feature_map->module~mod_throw module~mod_feature_map->module~mod_io module~mod_feature_map->module~mod_hash module~mod_sanitize mod_sanitize module~mod_feature_map->module~mod_sanitize module~mod_free->module~mod_precision module~mod_global_feature_calculator->module~mod_global_feature_statistics module~mod_global_feature_calculator->module~mod_periodic_table module~mod_global_feature_calculator->module~mod_precision module~mod_global_feature_calculator->module~mod_structures module~mod_global_feature_calculator->module~mod_throw module~mod_global_feature_calculator->module~mod_data_container module~mod_global_feature_calculator->module~mod_free module~mod_global_feature_calculator->module~mod_io module~mod_global_feature_calculator->module~mod_optional_args module~mod_global_feature_calculator->module~mod_statistics_container module~mod_global_atomic_descriptor mod_global_atomic_descriptor module~mod_global_feature_calculator->module~mod_global_atomic_descriptor module~mod_training_charge_equilibration mod_training_charge_equilibration module~mod_global_feature_calculator->module~mod_training_charge_equilibration module~mod_initialize_array->module~mod_mpi module~mod_initialize_array->module~mod_precision module~mod_initialize_array->module~mod_throw module~mod_initialize_array->module~mod_io module~mod_initialize_array->module~mod_random module~mod_parameter_file mod_parameter_file module~mod_initialize_array->module~mod_parameter_file module~mod_inputnn->module~mod_mpi module~mod_inputnn->module~mod_throw module~mod_inputnn->module~mod_io module~mod_abstract_broadcast_file mod_abstract_broadcast_file module~mod_inputnn->module~mod_abstract_broadcast_file module~mod_io->module~mod_precision module~mod_io->iso_fortran_env module~mod_io->module~mod_optional_args module~mod_linalg->module~mod_precision module~mod_linalg->module~mod_settings module~mod_linalg->module~mod_throw module~cublas_wrapper cublas_wrapper module~mod_linalg->module~cublas_wrapper module~mod_neighborlist->module~mod_mpi module~mod_neighborlist->module~mod_precision module~mod_neighborlist->module~mod_settings module~mod_neighborlist->module~mod_structures module~mod_neighborlist->module~mod_throw module~mod_neighborlist->module~mod_io module~mod_dynamic_double_array mod_dynamic_double_array module~mod_neighborlist->module~mod_dynamic_double_array module~mod_dynamic_int_array mod_dynamic_int_array module~mod_neighborlist->module~mod_dynamic_int_array module~mod_neighbor_grid mod_neighbor_grid module~mod_neighborlist->module~mod_neighbor_grid module~mod_neighborlist_helper mod_neighborlist_helper module~mod_neighborlist->module~mod_neighborlist_helper module~mod_outer_product->module~mod_precision module~mod_outer_product->module~mod_linalg module~mod_overlap_matrix->module~mod_cutoff_function module~mod_overlap_matrix->module~mod_feature_map_neighborlist module~mod_overlap_matrix->module~mod_precision module~mod_overlap_matrix->module~mod_structures module~mod_overlap_matrix->module~mod_feature_map module~mod_path->module~mod_io module~mod_radial_symmetry_function_1->module~mod_cutoff_function module~mod_radial_symmetry_function_1->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_1->module~mod_periodic_table module~mod_radial_symmetry_function_1->module~mod_precision module~mod_radial_symmetry_function_1->module~mod_structures module~mod_radial_symmetry_function_1->module~mod_throw module~mod_radial_symmetry_function_1->module~mod_feature_map module~mod_radial_symmetry_function_1->module~mod_io module~mod_abstract_radial_symmetry_function mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_hash module~mod_radial_symmetry_function_2->module~mod_cutoff_function module~mod_radial_symmetry_function_2->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_2->module~mod_periodic_table module~mod_radial_symmetry_function_2->module~mod_precision module~mod_radial_symmetry_function_2->module~mod_structures module~mod_radial_symmetry_function_2->module~mod_throw module~mod_radial_symmetry_function_2->module~mod_feature_map module~mod_radial_symmetry_function_2->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_2->module~mod_abstract_symmetry_function module~mod_radial_symmetry_function_2->module~mod_hash module~mod_random->module~mod_precision module~mod_random->module~mod_constants module~mod_set_integer->module~mod_throw module~mod_sort->module~mod_precision module~mod_statistics_container->module~mod_mpi module~mod_statistics_container->module~mod_periodic_table module~mod_statistics_container->module~mod_precision module~mod_statistics_container->module~mod_throw module~mod_statistics_container->module~mod_constants module~mod_statistics_container->module~mod_io module~mod_table mod_table module~mod_statistics_container->module~mod_table module~mod_statisticsfile->module~mod_mpi module~mod_statisticsfile->module~mod_statistics_container module~mod_statisticsfile->module~mod_abstract_broadcast_file module~mod_timer->module~mod_precision module~mod_timer->module~mod_throw module~mod_timer->module~mod_io module~mod_timer->module~mod_optional_args ieee_arithmetic ieee_arithmetic module~mod_timer->ieee_arithmetic module~cublas_wrapper->iso_c_binding module~cublas_wrapper->module~mod_settings module~mod_abstract_angular_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_angular_symmetry_function->module~mod_periodic_table module~mod_abstract_angular_symmetry_function->module~mod_precision module~mod_abstract_angular_symmetry_function->module~mod_structures module~mod_abstract_angular_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_broadcast_file->module~mod_mpi module~mod_abstract_broadcast_file->module~mod_throw module~mod_abstract_broadcast_file->module~mod_io module~mod_abstract_broadcast_file->module~mod_sanitize module~mod_genericfile mod_genericfile module~mod_abstract_broadcast_file->module~mod_genericfile module~mod_abstract_radial_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_radial_symmetry_function->module~mod_precision module~mod_abstract_radial_symmetry_function->module~mod_structures module~mod_abstract_radial_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_structure_data_file->module~mod_mpi module~mod_abstract_structure_data_file->module~mod_periodic_table module~mod_abstract_structure_data_file->module~mod_structures module~mod_abstract_structure_data_file->module~mod_dataset_storage module~mod_abstract_structure_data_file->module~mod_genericfile module~mod_abstract_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_symmetry_function->module~mod_precision module~mod_abstract_symmetry_function->module~mod_structures module~mod_abstract_symmetry_function->module~mod_throw module~mod_abstract_symmetry_function->module~mod_feature_map module~mod_abstract_symmetry_function->module~mod_io module~mod_electric_field_prefactor mod_electric_field_prefactor module~mod_abstract_symmetry_function->module~mod_electric_field_prefactor module~mod_spin_prefactor mod_spin_prefactor module~mod_abstract_symmetry_function->module~mod_spin_prefactor module~mod_arrays_init->module~mod_precision module~mod_databatcher->module~mod_mpi module~mod_databatcher->module~mod_precision module~mod_databatcher->module~mod_throw module~mod_databatcher->module~mod_array_helpers module~mod_databatcher->module~mod_random module~mod_decorations->module~mod_precision module~mod_decorations->module~mod_throw module~mod_decorations->module~mod_io module~mod_dubious_feature_map_handler->module~mod_precision module~mod_dubious_feature_map_handler->module~mod_throw module~mod_dubious_feature_map_handler->module~mod_io module~mod_dubious_feature_map_handler->module~mod_decorations module~mod_dubious_feature_map_handler->module~mod_dynamic_double_array module~mod_dubious_feature_map_handler->module~mod_dynamic_int_array module~mod_dynamic_line_array mod_dynamic_line_array module~mod_dubious_feature_map_handler->module~mod_dynamic_line_array module~mod_dynamic_double_array->module~mod_precision module~mod_dynamic_double_array->module~mod_throw module~mod_fastmath->module~mod_precision module~mod_global_atomic_descriptor->module~mod_precision module~mod_global_atomic_descriptor->module~mod_optional_args module~mod_hash->module~mod_periodic_table module~mod_hash->module~mod_precision module~mod_hash->module~mod_io module~mod_memory_estimation->module~mod_feature_calculator module~mod_memory_estimation->module~mod_feature_map_neighborlist module~mod_memory_estimation->module~mod_mpi module~mod_memory_estimation->module~mod_periodic_table module~mod_memory_estimation->module~mod_precision module~mod_memory_estimation->module~mod_settings module~mod_memory_estimation->module~mod_structures module~mod_memory_estimation->module~mod_throw module~mod_memory_estimation->module~mod_io module~mod_memory_estimation->module~mod_table module~mod_neighbor_grid->module~mod_mpi module~mod_neighbor_grid->module~mod_precision module~mod_neighbor_grid->module~mod_structures_helper module~mod_neighbor_grid->module~mod_dynamic_int_array module~mod_neighbor_grid->module~mod_neighborlist_helper module~mod_neighborlist_helper->module~mod_mpi module~mod_neighborlist_helper->module~mod_precision module~mod_neighborlist_helper->module~mod_linalg module~mod_parameter_file->module~mod_precision module~mod_parameter_file->module~mod_throw module~mod_parameter_file->module~mod_io module~mod_parameter_file->module~mod_abstract_broadcast_file module~mod_nan_check mod_nan_check module~mod_parameter_file->module~mod_nan_check module~mod_sanitize->module~mod_throw module~mod_set_character->module~mod_throw module~mod_split_and_assign->module~mod_mpi module~mod_split_and_assign->module~mod_precision module~mod_split_and_assign->module~mod_throw module~mod_storage_container->module~mod_mpi module~mod_storage_container->module~mod_io module~mod_storage_container->module~mod_sort module~mod_storage_container->mod_property_list module~mod_storage_container->module~mod_dynamic_int_array module~mod_abstract_property_list mod_abstract_property_list module~mod_storage_container->module~mod_abstract_property_list module~mod_string mod_string module~mod_storage_container->module~mod_string module~mod_table->module~mod_precision module~mod_table->module~mod_throw module~mod_table->module~mod_io module~mod_table->module~mod_decorations module~mod_training_charge_equilibration->module~mod_abstract_electrostatics module~mod_training_charge_equilibration->module~mod_precision module~mod_training_charge_equilibration->module~mod_structures module~mod_training_charge_equilibration->module~mod_data_container module~mod_training_charge_equilibration->module~mod_linalg module~mod_training_charge_equilibration->module~mod_optional_args module~mod_cross_matrix mod_cross_matrix module~mod_training_charge_equilibration->module~mod_cross_matrix module~mod_ewald_summation mod_ewald_summation module~mod_training_charge_equilibration->module~mod_ewald_summation module~mod_pair_electrostatics mod_pair_electrostatics module~mod_training_charge_equilibration->module~mod_pair_electrostatics module~mod_abstract_property_list->module~mod_mpi module~mod_abstract_property_list->module~mod_throw module~mod_abstract_property_list->module~mod_optional_args module~mod_abstract_property_list->module~mod_dynamic_int_array module~mod_abstract_property_list->module~mod_string module~mod_dynamic_int_array_2d mod_dynamic_int_array_2d module~mod_abstract_property_list->module~mod_dynamic_int_array_2d module~mod_dynamic_string_array mod_dynamic_string_array module~mod_abstract_property_list->module~mod_dynamic_string_array module~mod_cross_matrix->module~mod_precision module~mod_cross_matrix->module~mod_linalg module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist module~mod_electric_field_prefactor->module~mod_precision module~mod_electric_field_prefactor->module~mod_settings module~mod_ewald_summation->module~mod_abstract_electrostatics module~mod_ewald_summation->module~mod_precision module~mod_ewald_summation->module~mod_constants module~mod_ewald_summation->module~mod_linalg module~mod_ewald_summation->module~mod_outer_product module~mod_ewald_summation->module~mod_neighbor_grid module~mod_ewald_summation->module~mod_neighborlist_helper module~mod_ewald_summation->module~mod_pair_electrostatics module~mod_genericfile->module~mod_mpi module~mod_genericfile->module~mod_throw module~mod_genericfile->module~mod_io module~mod_nan_check->module~mod_precision module~mod_nan_check->module~mod_throw module~mod_nan_check->module~mod_io module~mod_nan_check->ieee_arithmetic module~mod_pair_electrostatics->module~mod_abstract_electrostatics module~mod_pair_electrostatics->module~mod_precision module~mod_pair_electrostatics->module~mod_throw module~mod_pair_electrostatics->module~mod_constants module~mod_spin_prefactor->module~mod_feature_map_neighborlist module~mod_spin_prefactor->module~mod_precision module~mod_string->module~mod_precision module~mod_dynamic_int_array_2d->module~mod_mpi module~mod_dynamic_string_array->module~mod_string

Used By

module~~mod_runner_interface~~UsedByGraph module~mod_runner_interface mod_runner_interface module~mod_feature_calc_interface mod_feature_calc_interface module~mod_feature_calc_interface->module~mod_runner_interface module~mod_generic_interface mod_generic_interface module~mod_feature_calc_interface->module~mod_generic_interface module~mod_generic_interface->module~mod_runner_interface module~mod_lammps_interface mod_lammps_interface module~mod_lammps_interface->module~mod_runner_interface module~mod_runner_interface_bindings mod_runner_interface_bindings module~mod_lammps_interface->module~mod_runner_interface_bindings module~mod_runner_interface_bindings->module~mod_runner_interface

Module Variables

Derived Types Summary

Name Description
RuNNerInterface

Procedures Summary

Name Type Description
reallocate_interface Subroutine
reinitialize_electrostatics_interface Subroutine This should only be called on MPI process with rank 0.
runner_interface_check_init Subroutine

Derived Types Details

type RuNNerInterface

Components

  • max_cutoff : real(DP)
  • models : type(ModelPtr) (dim: (:,:))– The models for the RuNNer interface. The first dimension is the number of committee members per distinct model. The second dimension is the number of distinct models.
  • cutoff_functions : type(CutoffFunctionPtr) (dim: (:))
  • feature_calculators : type(FeatureCalculator) (dim: (:))
  • vdw_calc : type(HirshfeldVdwCalculator)
  • two_body_calc : type(TwoBodyCalculator)
  • elec_calc : class(AbstractElectrostaticsCalculator)
  • qeq_solver : class(AbstractChargeEquilibrator)
  • num_fc : integer(CINT)– number of cutoff functions
  • struct : type(Structure)– Structure of current timestep
  • neighbor_lists : type(FeatureMapNeighborList) (dim: (:))– Neighbor lists for `struct`.
  • l_initialized : logical(CBOOL)– Whether this interface has been successfully initialized.
  • l_structure : logical(CBOOL)– true if structure is set
  • l_neighbor_lists : logical(CBOOL)– true if neighbor lists of structure are calculated
  • num_atoms : integer
  • num_local_atoms : integer
  • num_atoms_global : integer
  • max_num_neighbors : integer
  • settings : type(Settings)
  • num_models : integer
  • max_num_output_properties : integer– The maximum number of output properties provided by any model. Stored for (re)allocating the atomic_properties array and its derivative.
  • max_num_features : integer– The maximum number of features provided by any feature calculator. Stored for (re)allocating the d_atomic_properties_d_features array.
  • max_num_global_features : integer
  • cflength : real(DP)– length conversion factor to Bohr only used in lammps_interface
  • cfenergy : real(DP)– energy conversion factor to Hartree only used in lammps_interface
  • atom_energies : real(DP) (dim: (MAX_ELEM_NUM))– energy offset
  • id_on_process_atoms : integer (dim: (:))
  • model_indices : integer (dim: (:))
  • atomic_properties : real(DP) (dim: (:,:,:,:))– The values of the atomic properties of all models for all local atoms. Dimension (num_local_atoms, max_num_output_properties, num_committee_members, num_models)
  • d_atomic_properties_d_features : real(DP) (dim: (:,:,:,:,:))– The gradients of all atomic properties of all models for all local atoms in `struct` with respect to the xyz coordinates of the neighboring atoms. Dimension (max_num_features, num_local_atoms, max_num_output_properties, num_committee_members, num_models)
  • atomic_charges : real(DP) (dim: (:,:))– Holds the atomic charges calculated by the QEq solver. Dimension(num_atoms, num_committee_members)
  • l_atomic_charges : logical(CBOOL) (dim: (:))– Holds information whether charges are already stored for a committee member to be used as initial guess Dimension(num_committee_members)
  • atomic_hardness : real(DP) (dim: (:,:))– Holds the atomic charges calculated by the QEq solver. Dimension(num_atoms, num_committee_members)
  • ee4g_calc : type(EE4GFeatureCalculator) (dim: (:))
  • qeq_feat_stats : type(GlobalFeatureStatistics) (dim: (:))
  • ee4g_scaled_partial : real(DP)
  • ee4g_de_dv : real(DP)

Type-Bound Procedures

Name Attributes Binding
check_init public ⇒ runner_interface_check_init
reallocate public ⇒ reallocate_interface
reinitialize_electrostatics public ⇒ reinitialize_electrostatics_interface

Inherits

type~~runnerinterface~~InheritsGraph type~runnerinterface RuNNerInterface type~abstractchargeequilibrator AbstractChargeEquilibrator type~runnerinterface->type~abstractchargeequilibrator qeq_solver type~abstractelectrostaticscalculator AbstractElectrostaticsCalculator type~runnerinterface->type~abstractelectrostaticscalculator elec_calc type~cutofffunctionptr CutoffFunctionPtr type~runnerinterface->type~cutofffunctionptr cutoff_functions type~ee4gfeaturecalculator EE4GFeatureCalculator type~runnerinterface->type~ee4gfeaturecalculator ee4g_calc type~featurecalculator FeatureCalculator type~runnerinterface->type~featurecalculator feature_calculators type~featuremapneighborlist FeatureMapNeighborList type~runnerinterface->type~featuremapneighborlist neighbor_lists type~globalfeaturestatistics GlobalFeatureStatistics type~runnerinterface->type~globalfeaturestatistics qeq_feat_stats type~hirshfeldvdwcalculator HirshfeldVdwCalculator type~runnerinterface->type~hirshfeldvdwcalculator vdw_calc type~modelptr ModelPtr type~runnerinterface->type~modelptr models type~settings Settings type~runnerinterface->type~settings settings type~structure Structure type~runnerinterface->type~structure struct type~twobodycalculator TwoBodyCalculator type~runnerinterface->type~twobodycalculator two_body_calc type~abstractchargeequilibrator->type~abstractelectrostaticscalculator elec_calc type~abstractcutofffunction AbstractCutoffFunction type~cutofffunctionptr->type~abstractcutofffunction ptr type~globalfeaturecalculator GlobalFeatureCalculator type~ee4gfeaturecalculator->type~globalfeaturecalculator type~atomicdescriptor AtomicDescriptor type~featurecalculator->type~atomicdescriptor atomic_list type~element Element type~featurecalculator->type~element elements type~featuremapneighborlist->type~cutofffunctionptr cutoff_function type~neighborlist NeighborList type~featuremapneighborlist->type~neighborlist type~statisticscontainer StatisticsContainer type~globalfeaturestatistics->type~statisticscontainer statistics type~abstractpropertymodel AbstractPropertyModel type~modelptr->type~abstractpropertymodel ptr type~atomicpropertymodelsettings AtomicPropertyModelSettings type~settings->type~atomicpropertymodelsettings atomic_property_models type~propertythreshold PropertyThreshold type~settings->type~propertythreshold property_thresholds type~unitofmeasure UnitOfMeasure type~settings->type~unitofmeasure fitting_unit_energy, fitting_unit_length type~atomicdescriptor->type~structure structure_ptr type~atomicdescriptor->type~element element_ptr type~atomicpropertymodelsettings->type~unitofmeasure unit type~featuremapptr FeatureMapPtr type~element->type~featuremapptr feature_maps type~fixedfeaturescalingsetting FixedFeatureScalingSetting type~element->type~fixedfeaturescalingsetting fixed_scaling type~globalfeaturecalculator->type~globalfeaturestatistics statistics type~globalatomicdescriptor GlobalAtomicDescriptor type~globalfeaturecalculator->type~globalatomicdescriptor desc type~abstractfeaturemap AbstractFeatureMap type~featuremapptr->type~abstractfeaturemap ptr

Procedure Details

subroutine reallocate_interface

subroutine reallocate_interface( &
    self &
)

Arguments

Called By

proc~~reallocate_interface~~CalledByGraph proc~reallocate_interface mod_runner_interface::RuNNerInterface%reallocate_interface proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists mod_lammps_interface::runner_lammps_interface_transfer_atoms_and_neighbor_lists proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~reallocate_interface

subroutine reinitialize_electrostatics_interface

subroutine reinitialize_electrostatics_interface( &
    self, &
    num_atoms_global, &
    pos_global, &
    atomic_numbers_global &
)

This should only be called on MPI process with rank 0.

Arguments

  • self : class(RuNNerInterface) [inout]
  • num_atoms_global : integer [in]
  • pos_global : real(DP) (dim: (3,num_atoms_global)) [in]
  • atomic_numbers_global : integer (dim: (num_atoms_global)) [in]

Called By

proc~~reinitialize_electrostatics_interface~~CalledByGraph proc~reinitialize_electrostatics_interface mod_runner_interface::RuNNerInterface%reinitialize_electrostatics_interface proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~reinitialize_electrostatics_interface proc~runner_interface_reinitialize_electrostatics mod_runner_interface_bindings::runner_interface_reinitialize_electrostatics proc~runner_interface_reinitialize_electrostatics->proc~reinitialize_electrostatics_interface

subroutine runner_interface_check_init

subroutine runner_interface_check_init( &
    self &
)

Arguments

Called By

proc~~runner_interface_check_init~~CalledByGraph proc~runner_interface_check_init mod_runner_interface::RuNNerInterface%runner_interface_check_init proc~feature_calc_interface_feature_eval mod_feature_calc_interface::feature_calc_interface_feature_eval proc~feature_calc_interface_feature_eval->proc~runner_interface_check_init proc~runner_interface_calc_screening mod_runner_interface_bindings::runner_interface_calc_screening proc~runner_interface_calc_screening->proc~runner_interface_check_init proc~runner_interface_compute_charges_4g mod_runner_interface_bindings::runner_interface_compute_charges_4g proc~runner_interface_compute_charges_4g->proc~runner_interface_check_init proc~runner_interface_evaluate_electrostatics_3g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~runner_interface_check_init proc~runner_interface_evaluate_electrostatics_3g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_2 proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~runner_interface_check_init proc~runner_interface_evaluate_electrostatics_4g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~runner_interface_check_init proc~runner_interface_evaluate_electrostatics_4g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_2 proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~runner_interface_check_init proc~runner_interface_hirshfeld_vdw mod_runner_interface_bindings::runner_interface_hirshfeld_vdw proc~runner_interface_hirshfeld_vdw->proc~runner_interface_check_init proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~runner_interface_check_init proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~runner_interface_check_init proc~runner_interface_two_body mod_runner_interface_bindings::runner_interface_two_body proc~runner_interface_two_body->proc~runner_interface_check_init