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mod_predict_multiple_structures

Lines: 147 | Visibility: private

Provides predict_multiple_structures.

Dependencies

Uses

module~~mod_predict_multiple_structures~~UsesGraph module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_abstract_charge_equilibration mod_abstract_charge_equilibration module~mod_predict_multiple_structures->module~mod_abstract_charge_equilibration module~mod_abstract_electrostatics mod_abstract_electrostatics module~mod_predict_multiple_structures->module~mod_abstract_electrostatics module~mod_abstract_property_model mod_abstract_property_model module~mod_predict_multiple_structures->module~mod_abstract_property_model module~mod_databatcher mod_databatcher module~mod_predict_multiple_structures->module~mod_databatcher module~mod_dataset_storage mod_dataset_storage module~mod_predict_multiple_structures->module~mod_dataset_storage module~mod_ee4g_feature_calculator mod_ee4g_feature_calculator module~mod_predict_multiple_structures->module~mod_ee4g_feature_calculator module~mod_extrapolation_warning mod_extrapolation_warning module~mod_predict_multiple_structures->module~mod_extrapolation_warning module~mod_feature_calculator mod_feature_calculator module~mod_predict_multiple_structures->module~mod_feature_calculator module~mod_feature_map_neighborlist mod_feature_map_neighborlist module~mod_predict_multiple_structures->module~mod_feature_map_neighborlist module~mod_global_feature_statistics mod_global_feature_statistics module~mod_predict_multiple_structures->module~mod_global_feature_statistics module~mod_hirshfeld_vdw mod_hirshfeld_vdw module~mod_predict_multiple_structures->module~mod_hirshfeld_vdw module~mod_io mod_io module~mod_predict_multiple_structures->module~mod_io module~mod_mpi mod_mpi module~mod_predict_multiple_structures->module~mod_mpi module~mod_pair_electrostatics mod_pair_electrostatics module~mod_predict_multiple_structures->module~mod_pair_electrostatics module~mod_post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_predict_multiple_structures->module~mod_post_processing_wrapper_single_structure module~mod_set_integer mod_set_integer module~mod_predict_multiple_structures->module~mod_set_integer module~mod_settings mod_settings module~mod_predict_multiple_structures->module~mod_settings module~mod_store_atomic_property_single_structure mod_store_atomic_property_single_structure module~mod_predict_multiple_structures->module~mod_store_atomic_property_single_structure module~mod_structure_batch_iterator mod_structure_batch_iterator module~mod_predict_multiple_structures->module~mod_structure_batch_iterator module~mod_structures mod_structures module~mod_predict_multiple_structures->module~mod_structures module~mod_throw mod_throw module~mod_predict_multiple_structures->module~mod_throw module~mod_timer mod_timer module~mod_predict_multiple_structures->module~mod_timer module~mod_two_body mod_two_body module~mod_predict_multiple_structures->module~mod_two_body module~mod_abstract_charge_equilibration->module~mod_abstract_electrostatics module~mod_abstract_charge_equilibration->module~mod_structures module~mod_periodic_table mod_periodic_table module~mod_abstract_charge_equilibration->module~mod_periodic_table module~mod_precision mod_precision module~mod_abstract_charge_equilibration->module~mod_precision module~mod_abstract_electrostatics->module~mod_structures module~mod_abstract_electrostatics->module~mod_precision module~mod_abstract_property_model->module~mod_io 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_abstract_property_model->module~mod_precision module~mod_random mod_random module~mod_abstract_property_model->module~mod_random module~mod_databatcher->module~mod_mpi module~mod_databatcher->module~mod_throw module~mod_databatcher->module~mod_array_helpers module~mod_databatcher->module~mod_precision module~mod_databatcher->module~mod_random module~mod_dataset_storage->module~mod_mpi mod_property_list mod_property_list module~mod_dataset_storage->mod_property_list module~mod_sort mod_sort module~mod_dataset_storage->module~mod_sort module~mod_storage_container mod_storage_container module~mod_dataset_storage->module~mod_storage_container module~mod_ee4g_feature_calculator->module~mod_feature_map_neighborlist module~mod_ee4g_feature_calculator->module~mod_io 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_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_ee4g_feature_calculator->module~mod_periodic_table module~mod_ee4g_feature_calculator->module~mod_precision module~mod_ee4g_feature_calculator->module~mod_sort module~mod_extrapolation_warning->module~mod_throw iso_c_binding iso_c_binding module~mod_extrapolation_warning->iso_c_binding module~mod_abstract_warning mod_abstract_warning module~mod_extrapolation_warning->module~mod_abstract_warning module~mod_extrapolation_warning->module~mod_periodic_table module~mod_extrapolation_warning->module~mod_precision module~mod_feature_calculator->module~mod_extrapolation_warning module~mod_feature_calculator->module~mod_feature_map_neighborlist module~mod_feature_calculator->module~mod_io module~mod_feature_calculator->module~mod_mpi module~mod_feature_calculator->module~mod_set_integer module~mod_feature_calculator->module~mod_settings module~mod_feature_calculator->module~mod_structures module~mod_feature_calculator->module~mod_throw module~mod_feature_calculator->module~mod_timer 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_cutoff_function mod_cutoff_function module~mod_feature_calculator->module~mod_cutoff_function 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_feature_map mod_feature_map module~mod_feature_calculator->module~mod_feature_map 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_feature_calculator->module~mod_periodic_table module~mod_feature_calculator->module~mod_precision 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_feature_map_neighborlist->module~mod_io module~mod_feature_map_neighborlist->module~mod_mpi module~mod_feature_map_neighborlist->module~mod_structures module~mod_feature_map_neighborlist->module~mod_throw module~mod_feature_map_neighborlist->module~mod_timer module~mod_abstract_cutoff_function mod_abstract_cutoff_function module~mod_feature_map_neighborlist->module~mod_abstract_cutoff_function module~mod_feature_map_neighborlist->module~mod_constants module~mod_neighborlist mod_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist module~mod_feature_map_neighborlist->module~mod_precision module~mod_global_feature_statistics->module~mod_io 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_periodic_table module~mod_global_feature_statistics->module~mod_precision 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_io module~mod_hirshfeld_vdw->module~mod_mpi module~mod_hirshfeld_vdw->module~mod_throw module~mod_hirshfeld_vdw->module~mod_periodic_table module~mod_hirshfeld_vdw->module~mod_precision iso_fortran_env iso_fortran_env module~mod_io->iso_fortran_env module~mod_io->module~mod_optional_args module~mod_io->module~mod_precision module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_pair_electrostatics->module~mod_abstract_electrostatics module~mod_pair_electrostatics->module~mod_throw module~mod_pair_electrostatics->module~mod_constants module~mod_pair_electrostatics->module~mod_precision module~mod_post_processing_wrapper_single_structure->module~mod_abstract_charge_equilibration module~mod_post_processing_wrapper_single_structure->module~mod_abstract_electrostatics module~mod_post_processing_wrapper_single_structure->module~mod_abstract_property_model module~mod_post_processing_wrapper_single_structure->module~mod_dataset_storage module~mod_post_processing_wrapper_single_structure->module~mod_ee4g_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_wrapper_single_structure->module~mod_global_feature_statistics module~mod_post_processing_wrapper_single_structure->module~mod_hirshfeld_vdw module~mod_post_processing_wrapper_single_structure->module~mod_mpi module~mod_post_processing_wrapper_single_structure->module~mod_settings module~mod_post_processing_wrapper_single_structure->module~mod_store_atomic_property_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_structures module~mod_post_processing_wrapper_single_structure->module~mod_throw module~mod_post_processing_wrapper_single_structure->module~mod_timer module~mod_post_processing_wrapper_single_structure->module~mod_two_body module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_post_processing_wrapper_single_structure->module~mod_calc_atomic_properties module~mod_evaluate_4g_single_structure mod_evaluate_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_free module~mod_global_features_helper mod_global_features_helper module~mod_post_processing_wrapper_single_structure->module~mod_global_features_helper module~mod_post_processing_wrapper_single_structure->module~mod_periodic_table module~mod_post_processing_2g_single_structure mod_post_processing_2g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_2g_single_structure module~mod_post_processing_3g_single_structure mod_post_processing_3g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_3g_single_structure module~mod_post_processing_4g_single_structure mod_post_processing_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_4g_single_structure module~mod_post_processing_vdw_hirshfeld_single_structure mod_post_processing_vdw_hirshfeld_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_set_integer->module~mod_throw module~mod_settings->module~mod_io 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_periodic_table module~mod_settings->module~mod_precision module~mod_store_atomic_property_single_structure->module~mod_dataset_storage module~mod_store_atomic_property_single_structure->module~mod_settings module~mod_store_atomic_property_single_structure->module~mod_structures module~mod_store_atomic_property_single_structure->module~mod_precision module~mod_structure_batch_iterator->module~mod_abstract_property_model module~mod_structure_batch_iterator->module~mod_databatcher module~mod_structure_batch_iterator->module~mod_feature_calculator module~mod_structure_batch_iterator->module~mod_feature_map_neighborlist module~mod_structure_batch_iterator->module~mod_mpi module~mod_structure_batch_iterator->module~mod_settings module~mod_structure_batch_iterator->module~mod_structures module~mod_structure_batch_iterator->module~mod_throw module~mod_structure_batch_iterator->module~mod_calc_atomic_properties module~mod_get_max_num_output_properties mod_get_max_num_output_properties module~mod_structure_batch_iterator->module~mod_get_max_num_output_properties module~mod_structure_batch_iterator->module~mod_global_feature_calculator module~mod_structure_batch_iterator->module~mod_global_features_helper module~mod_structure_batch_iterator->module~mod_optional_args module~mod_structure_batch_iterator->module~mod_precision module~mod_structures->module~mod_mpi 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->module~mod_periodic_table module~mod_structures->module~mod_precision module~mod_structures_helper mod_structures_helper module~mod_structures->module~mod_structures_helper module~mod_throw->module~mod_io module~mod_throw->module~mod_mpi module~mod_throw->iso_c_binding module~mod_throw->iso_fortran_env module~mod_throw->module~mod_precision module~mod_throw->module~mod_sort module~mod_timer->module~mod_io module~mod_timer->module~mod_throw ieee_arithmetic ieee_arithmetic module~mod_timer->ieee_arithmetic module~mod_timer->module~mod_optional_args module~mod_timer->module~mod_precision module~mod_two_body->module~mod_dataset_storage module~mod_two_body->module~mod_feature_map_neighborlist module~mod_two_body->module~mod_io module~mod_two_body->module~mod_settings module~mod_two_body->module~mod_structures module~mod_two_body->module~mod_throw module~mod_two_body->module~mod_cutoff_function module~mod_dataloader_file mod_dataloader_file module~mod_two_body->module~mod_dataloader_file module~mod_two_body->module~mod_periodic_table module~mod_two_body->module~mod_precision module~mod_abstract_cutoff_function->module~mod_precision module~mod_angular_symmetry_function_3->module~mod_feature_map_neighborlist 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_cutoff_function module~mod_angular_symmetry_function_3->module~mod_feature_map module~mod_angular_symmetry_function_3->module~mod_periodic_table module~mod_angular_symmetry_function_3->module~mod_precision 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_feature_map_neighborlist 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_cutoff_function module~mod_angular_symmetry_function_8->module~mod_feature_map 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_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_feature_map_neighborlist 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_cutoff_function module~mod_angular_symmetry_function_9->module~mod_feature_map 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_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_throw module~mod_array_helpers->module~mod_precision module~mod_atomic_descriptor->module~mod_structures module~mod_atomic_descriptor->module~mod_element module~mod_atomic_descriptor->module~mod_precision module~mod_calc_atomic_properties->module~mod_abstract_property_model module~mod_calc_atomic_properties->module~mod_feature_calculator module~mod_calc_atomic_properties->module~mod_feature_map_neighborlist module~mod_calc_atomic_properties->module~mod_mpi module~mod_calc_atomic_properties->module~mod_set_integer module~mod_calc_atomic_properties->module~mod_throw module~mod_calc_atomic_properties->module~mod_timer module~mod_calc_atomic_properties->module~mod_periodic_table module~mod_calc_atomic_properties->module~mod_precision module~mod_forward_batched mod_forward_batched module~mod_calc_atomic_properties->module~mod_forward_batched module~mod_constants->iso_c_binding module~mod_constants->module~mod_precision module~mod_cpu_vendor->iso_c_binding module~mod_cutoff_function->module~mod_io module~mod_cutoff_function->module~mod_throw module~mod_cutoff_function->module~mod_abstract_cutoff_function module~mod_cutoff_function->module~mod_precision 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_data_container->module~mod_io module~mod_data_container->module~mod_throw module~mod_data_container->module~mod_precision module~mod_dataloader_file->module~mod_databatcher module~mod_dataloader_file->module~mod_feature_calculator module~mod_dataloader_file->module~mod_feature_map_neighborlist module~mod_dataloader_file->module~mod_io module~mod_dataloader_file->module~mod_mpi module~mod_dataloader_file->module~mod_structures module~mod_dataloader_file->module~mod_throw module~mod_dataloader_file->module~mod_cutoff_function module~mod_dataloader_file->module~mod_optional_args module~mod_dataloader_file->module~mod_periodic_table module~mod_dataloader_file->module~mod_precision module~mod_abstract_structure_data_file mod_abstract_structure_data_file module~mod_dataloader_file->module~mod_abstract_structure_data_file 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_element->module~mod_io module~mod_element->module~mod_mpi module~mod_element->module~mod_set_integer 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_cutoff_function module~mod_element->module~mod_feature_map module~mod_element->module~mod_optional_args module~mod_element->module~mod_periodic_table module~mod_element->module~mod_precision module~mod_element->module~mod_radial_symmetry_function_2 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_evaluate_4g_single_structure->module~mod_abstract_charge_equilibration module~mod_evaluate_4g_single_structure->module~mod_ee4g_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_feature_map_neighborlist module~mod_evaluate_4g_single_structure->module~mod_mpi module~mod_evaluate_4g_single_structure->module~mod_structures module~mod_evaluate_4g_single_structure->module~mod_throw module~mod_evaluate_4g_single_structure->module~mod_timer module~mod_evaluate_4g_single_structure->module~mod_optional_args module~mod_evaluate_4g_single_structure->module~mod_periodic_table module~mod_evaluate_4g_single_structure->module~mod_precision module~mod_evaluate_4g_single_structure->module~mod_structures_helper module~mod_chain_features mod_chain_features module~mod_evaluate_4g_single_structure->module~mod_chain_features module~mod_feature_map->module~mod_feature_map_neighborlist module~mod_feature_map->module~mod_io module~mod_feature_map->module~mod_structures module~mod_feature_map->module~mod_throw module~mod_feature_map->module~mod_cutoff_function module~mod_feature_map->module~mod_precision 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_get_max_num_output_properties->module~mod_abstract_property_model module~mod_get_max_num_output_properties->module~mod_mpi module~mod_global_feature_calculator->module~mod_global_feature_statistics module~mod_global_feature_calculator->module~mod_io 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_optional_args module~mod_global_feature_calculator->module~mod_periodic_table module~mod_global_feature_calculator->module~mod_precision 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_global_features_helper->module~mod_extrapolation_warning module~mod_global_features_helper->module~mod_feature_calculator module~mod_global_features_helper->module~mod_global_feature_statistics module~mod_global_features_helper->module~mod_structures module~mod_global_features_helper->module~mod_global_feature_calculator module~mod_global_features_helper->module~mod_precision module~mod_initialize_array->module~mod_io module~mod_initialize_array->module~mod_mpi module~mod_initialize_array->module~mod_throw module~mod_initialize_array->module~mod_precision 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_io module~mod_inputnn->module~mod_mpi module~mod_inputnn->module~mod_throw module~mod_abstract_broadcast_file mod_abstract_broadcast_file module~mod_inputnn->module~mod_abstract_broadcast_file module~mod_linalg->module~mod_settings module~mod_linalg->module~mod_throw module~mod_linalg->module~mod_precision module~cublas_wrapper cublas_wrapper module~mod_linalg->module~cublas_wrapper module~mod_neighborlist->module~mod_io module~mod_neighborlist->module~mod_mpi module~mod_neighborlist->module~mod_settings module~mod_neighborlist->module~mod_structures module~mod_neighborlist->module~mod_throw module~mod_neighborlist->module~mod_precision 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_linalg module~mod_outer_product->module~mod_precision module~mod_overlap_matrix->module~mod_feature_map_neighborlist module~mod_overlap_matrix->module~mod_structures module~mod_overlap_matrix->module~mod_cutoff_function module~mod_overlap_matrix->module~mod_feature_map module~mod_overlap_matrix->module~mod_precision module~mod_path->module~mod_io module~mod_periodic_table->module~mod_io 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_precision module~mod_post_processing_2g_single_structure->module~mod_feature_calculator module~mod_post_processing_2g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_2g_single_structure->module~mod_mpi module~mod_post_processing_2g_single_structure->module~mod_structures module~mod_post_processing_2g_single_structure->module~mod_timer module~mod_post_processing_2g_single_structure->module~mod_periodic_table module~mod_post_processing_2g_single_structure->module~mod_precision module~mod_post_processing_2g_single_structure->module~mod_chain_features module~mod_post_processing_3g_single_structure->module~mod_abstract_electrostatics module~mod_post_processing_3g_single_structure->module~mod_feature_calculator module~mod_post_processing_3g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_3g_single_structure->module~mod_mpi module~mod_post_processing_3g_single_structure->module~mod_structures module~mod_post_processing_3g_single_structure->module~mod_precision module~mod_calc_screening mod_calc_screening module~mod_post_processing_3g_single_structure->module~mod_calc_screening module~mod_evaluate_electrostatics_3g_single_structure mod_evaluate_electrostatics_3g_single_structure module~mod_post_processing_3g_single_structure->module~mod_evaluate_electrostatics_3g_single_structure module~mod_post_processing_4g_single_structure->module~mod_abstract_charge_equilibration module~mod_post_processing_4g_single_structure->module~mod_ee4g_feature_calculator module~mod_post_processing_4g_single_structure->module~mod_feature_calculator module~mod_post_processing_4g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_4g_single_structure->module~mod_mpi module~mod_post_processing_4g_single_structure->module~mod_structures module~mod_post_processing_4g_single_structure->module~mod_throw module~mod_post_processing_4g_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_4g_single_structure->module~mod_optional_args module~mod_post_processing_4g_single_structure->module~mod_precision module~mod_post_processing_4g_single_structure->module~mod_calc_screening module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_calculator module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_hirshfeld_vdw module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_mpi module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_precision module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_chain_features module~mod_precision->iso_c_binding module~mod_precision->iso_fortran_env module~mod_radial_symmetry_function_1->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_1->module~mod_io 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_cutoff_function module~mod_radial_symmetry_function_1->module~mod_feature_map module~mod_radial_symmetry_function_1->module~mod_periodic_table module~mod_radial_symmetry_function_1->module~mod_precision 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_feature_map_neighborlist 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_cutoff_function module~mod_radial_symmetry_function_2->module~mod_feature_map 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_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_constants module~mod_random->module~mod_precision module~mod_sort->module~mod_precision module~mod_statistics_container->module~mod_io module~mod_statistics_container->module~mod_mpi module~mod_statistics_container->module~mod_throw module~mod_statistics_container->module~mod_constants module~mod_statistics_container->module~mod_periodic_table module~mod_statistics_container->module~mod_precision 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_storage_container->module~mod_io module~mod_storage_container->module~mod_mpi module~mod_storage_container->mod_property_list module~mod_storage_container->module~mod_sort module~mod_abstract_property_list mod_abstract_property_list module~mod_storage_container->module~mod_abstract_property_list module~mod_storage_container->module~mod_dynamic_int_array module~mod_string mod_string module~mod_storage_container->module~mod_string module~mod_structures_helper->module~mod_linalg module~mod_structures_helper->module~mod_precision module~cublas_wrapper->module~mod_settings module~cublas_wrapper->iso_c_binding module~mod_abstract_angular_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_angular_symmetry_function->module~mod_structures 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_abstract_symmetry_function module~mod_abstract_broadcast_file->module~mod_io module~mod_abstract_broadcast_file->module~mod_mpi module~mod_abstract_broadcast_file->module~mod_throw module~mod_abstract_broadcast_file->module~mod_sanitize module~mod_genericfile mod_genericfile module~mod_abstract_broadcast_file->module~mod_genericfile 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_abstract_radial_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_radial_symmetry_function->module~mod_structures module~mod_abstract_radial_symmetry_function->module~mod_precision module~mod_abstract_radial_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_structure_data_file->module~mod_dataset_storage module~mod_abstract_structure_data_file->module~mod_mpi module~mod_abstract_structure_data_file->module~mod_structures module~mod_abstract_structure_data_file->module~mod_periodic_table 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_io 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_precision 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_calc_screening->module~mod_feature_map_neighborlist module~mod_calc_screening->module~mod_structures module~mod_calc_screening->module~mod_constants module~mod_calc_screening->module~mod_precision module~mod_chain_features->module~mod_feature_calculator module~mod_chain_features->module~mod_feature_map_neighborlist module~mod_chain_features->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_cosine->module~mod_precision module~mod_cutoff_function_hard->module~mod_abstract_cutoff_function module~mod_cutoff_function_hard->module~mod_precision module~mod_cutoff_function_hypertangent->module~mod_abstract_cutoff_function module~mod_cutoff_function_hypertangent->module~mod_precision module~mod_cutoff_function_hypertangent_approx->module~mod_abstract_cutoff_function module~mod_cutoff_function_hypertangent_approx->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_null->module~mod_precision module~mod_cutoff_function_polynomial->module~mod_abstract_cutoff_function module~mod_cutoff_function_polynomial->module~mod_precision module~mod_cutoff_function_polynomial->module~mod_fastmath module~mod_cutoff_function_vdw->module~mod_abstract_cutoff_function module~mod_cutoff_function_vdw->module~mod_precision module~mod_decorations->module~mod_io module~mod_decorations->module~mod_throw module~mod_decorations->module~mod_precision module~mod_dubious_feature_map_handler->module~mod_io module~mod_dubious_feature_map_handler->module~mod_throw module~mod_dubious_feature_map_handler->module~mod_precision 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_throw module~mod_dynamic_double_array->module~mod_precision module~mod_evaluate_electrostatics_3g_single_structure->module~mod_abstract_electrostatics module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_calculator module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_map_neighborlist module~mod_evaluate_electrostatics_3g_single_structure->module~mod_mpi module~mod_evaluate_electrostatics_3g_single_structure->module~mod_throw module~mod_evaluate_electrostatics_3g_single_structure->module~mod_timer module~mod_evaluate_electrostatics_3g_single_structure->module~mod_precision module~mod_evaluate_electrostatics_3g_single_structure->module~mod_chain_features module~mod_fastmath->module~mod_precision module~mod_forward_batched->module~mod_abstract_property_model module~mod_forward_batched->module~mod_databatcher module~mod_forward_batched->module~mod_mpi module~mod_forward_batched->module~mod_throw module~mod_forward_batched->module~mod_periodic_table module~mod_forward_batched->module~mod_precision module~mod_global_atomic_descriptor->module~mod_optional_args module~mod_global_atomic_descriptor->module~mod_precision module~mod_hash->module~mod_io module~mod_hash->module~mod_periodic_table module~mod_hash->module~mod_precision module~mod_memory_estimation->module~mod_feature_calculator module~mod_memory_estimation->module~mod_feature_map_neighborlist module~mod_memory_estimation->module~mod_io module~mod_memory_estimation->module~mod_mpi 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_periodic_table module~mod_memory_estimation->module~mod_precision 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_linalg module~mod_neighborlist_helper->module~mod_precision module~mod_parameter_file->module~mod_io module~mod_parameter_file->module~mod_throw module~mod_parameter_file->module~mod_precision 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_throw module~mod_split_and_assign->module~mod_precision module~mod_string->module~mod_precision module~mod_table->module~mod_io module~mod_table->module~mod_throw module~mod_table->module~mod_precision module~mod_table->module~mod_decorations module~mod_training_charge_equilibration->module~mod_abstract_electrostatics module~mod_training_charge_equilibration->module~mod_pair_electrostatics 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_training_charge_equilibration->module~mod_precision 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_cross_matrix->module~mod_linalg module~mod_cross_matrix->module~mod_precision module~mod_dynamic_int_array_2d->module~mod_mpi module~mod_dynamic_string_array->module~mod_string module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist module~mod_electric_field_prefactor->module~mod_settings module~mod_electric_field_prefactor->module~mod_precision module~mod_ewald_summation->module~mod_abstract_electrostatics module~mod_ewald_summation->module~mod_pair_electrostatics 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_precision module~mod_ewald_summation->module~mod_neighbor_grid module~mod_ewald_summation->module~mod_neighborlist_helper module~mod_genericfile->module~mod_io module~mod_genericfile->module~mod_mpi module~mod_genericfile->module~mod_throw module~mod_nan_check->module~mod_io module~mod_nan_check->module~mod_throw module~mod_nan_check->ieee_arithmetic module~mod_nan_check->module~mod_precision module~mod_spin_prefactor->module~mod_feature_map_neighborlist module~mod_spin_prefactor->module~mod_precision

Used By

module~~mod_predict_multiple_structures~~UsedByGraph module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_output_files_and_cost mod_output_files_and_cost module~mod_output_files_and_cost->module~mod_predict_multiple_structures module~mod_predict_all_chunks mod_predict_all_chunks module~mod_predict_all_chunks->module~mod_predict_multiple_structures module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_predict_multiple_structures module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_output_files_and_cost module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_predict_all_chunks module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_train_mode->module~mod_train_loop_short_range program~runner RuNNer program~runner->module~mod_predict_mode program~runner->module~mod_train_mode

Procedures Summary

Name Type Description
predict_multiple_structures Subroutine High-level prediction driver for multiple structures. This module contains the high-level...

Procedure Details

subroutine predict_multiple_structures

subroutine predict_multiple_structures( &
    structures, &
    indices_struc, &
    neighbor_lists, &
    lsilent, &
    predict_short_range, &
    predict_electrostatics, &
    predict_vdw, &
    predict_two_body, &
    calculate_forces, &
    calculate_stress, &
    lcheck_extrap, &
    global_ft_extrap_threshold, &
    ew_type, &
    models, &
    model_indices, &
    feature_calculators, &
    data_batcher, &
    elec_calc, &
    vdw_calc, &
    two_body_calc, &
    qeq_solver, &
    qeq_feat_stats, &
    ee4g_feature_calculators, &
    results_pred, &
    ldo_force_trick, &
    ldo_short_range_force_trick, &
    ldo_elec_force_trick &
)

High-level prediction driver for multiple structures.

This module contains the high-level prediction driver predict_multiple_structures, which evaluates one or more property models for a set of input structures using either precomputed features or will compute them on the fly. It supports the following contributions:

  • short-range neural network energies (and forces / stress),
  • (optionally) electrostatics via different electrostatics calculators,
  • (optionally) van der Waals (vdW) interactions,
  • (optionally) two-body corrections,
  • (optionally) electrostatics related features (4G/EE4G).

The routine operates on batches of structures using a StructureBatchIterator, which hides the details of how structures and features are grouped and predicted efficiently. The low-level model evaluation (forward pass) is done in the iterator, while this wrapper focuses on:

  1. Selecting independent models
    Only those models that do not depend on the output of other models (as defined in global_settings) are passed to the batch iterator for direct prediction. This avoids ordering issues when multiple models are coupled.

  2. Handling atomic properties and gradients
    For each structure batch, the iterator returns atomic properties (and optionally derivatives with respect to features) on a continuous atom index. This wrapper re-maps these values to each individual structure, taking care of local atoms on the current MPI process.

  3. Electrostatics setup and QEq support
    For generations nnp_generation > 2 or for 4G charge models, the routine initializes an electrostatics calculator per structure (periodic or non-periodic) and, if needed, a charge equilibration (QEq) solver. Atomic Gaussian widths (sigmas) are derived from elemental properties stored in global_settings.

  4. Model-dependent post-processing
    The final combination of short-range, electrostatics, vdW and two-body contributions as well as the accumulation into total properties, forces and stress is delegated to post_processing_wrapper_single_structure. Results are written to DatasetStorage containers for later analysis or output.

  5. Extrapolation warning handling
    When enabled, the routine collects and reports extrapolation warnings via ew_handler, allowing the user to monitor whether the predictions leave the training domain.

It assumes that neighbor lists are alreaedy computed and that all other calculators are at least initialized.

Arguments

  • structures : type(Structure) (dim: (:)) [in]– Array of structures that shall be evaluated on this process.
  • indices_struc : integer (dim: (:)) [in]– Optional list of structure indices (into `structures`) that define the subset to be processed. If absent, all structures in `structures` are considered.
  • neighbor_lists : type(FeatureMapNeighborList) (dim: (:)) [in]– Precomputed neighbor lists for all structures. These must be compatible with the supplied `feature_calculators`.
  • lsilent : logical [in]– If `.false.`, short progress messages are printed. Stil respects the global verbosity level.
  • predict_short_range : logical [in]– If `.true.`, compute short-range (HDNNP) contributions (energies / forces / stress) during post-processing.
  • predict_electrostatics : logical [in]– If `.true.`, include electrostatic contributions in the post-processing (subject to `global_settings%nnp_generation` and charge settings).
  • predict_vdw : logical [in]– If `.true.`, include vdW contributions via `vdw_calc`. vdW energies / forces are added in `post_processing_wrapper_single_structure`.
  • predict_two_body : logical [in]– If `.true.`, include two-body corrections via `two_body_calc`.
  • calculate_forces : logical [in]– If `.true.`, compute forces for all atoms. This implies that feature derivatives will be computed on the fly if they are yet precomputed.
  • calculate_stress : logical [in]– If `.true.`, compute the virial / stress tensor. Also requires access to feature derivatives, see [calculate_forces].
  • lcheck_extrap : logical [in]– If `.true.`, enable extrapolation checking and reporting via the ew_handler.
  • global_ft_extrap_threshold : real(DP) [in]– Required if `lcheck_extrap` is `.true.`. Threshold for global feature extrapolations at which an extrapolation warning is issued. Forwarded to post_processing_wrapper_single_structure.
  • ew_type : integer [in]– Optional verbosity/type selector for extrapolation warnings, passed to report_extrapolation_warnings if `lcheck_extrap` is true.
  • models : type(ModelPtr) (dim: (:,:)) [inout]– All initialized property models. The first dimension is the committee member index and the second dimension enumerates different models. Even if only a subset is requested, the full array is required to reuse generic infrastructure. See [RuNNer(program):models].
  • model_indices : integer (dim: (:)) [in]– Indices (into the second dimension of `models`) that specify which models' properties should be stored in `results_pred`.
  • feature_calculators : type(FeatureCalculator) (dim: (:)) [inout]– Feature calculators (e.g. symmetry function evaluators) for each model. These must already be initialized for the supplied structures and neighbor lists. See [RuNNer(program):feature_calculators].
  • data_batcher : class(DataBatcher) [inout]– Data batcher used internally by `StructureBatchIterator` to manage batches. Must have been initialized with seeds for the attached random number generators.
  • elec_calc : class(AbstractElectrostaticsCalculator) [inout]– Optional electrostatics calculator used for periodic systems. For non-periodic structures, a local pairwise calculator (`PairElectrostaticsCalculator`) is used instead.
  • vdw_calc : class(HirshfeldVdwCalculator) [inout]– Must be present in initialized/constructued state if `predict_vdw`is `.true.`.
  • two_body_calc : class(TwoBodyCalculator) [inout]– Must be present in initialized/constructed state if `predict_two_body` is `.true.`.
  • qeq_solver : class(AbstractChargeEquilibrator) [inout]– Optional charge equilibration solver used for 4G models. If present and the current `global_settings` require charges, it is initialized per structure.
  • qeq_feat_stats : type(GlobalFeatureStatistics) (dim: (:)) [in]– Required if `predict_short_range` is `.true.` for NNP generation 4. A list of QEq feature statistics container for each committee member. For details, see post_processing_wrapper_single_structure.
  • ee4g_feature_calculators : type(EE4GFeatureCalculator) (dim: (:)) [inout]– Optional EE4G specific feature calculators. If present, they are passed to the single-structure post-processing for 4G models. Required (and only used) if global_settings%ee4g == `.true.`. Only needed since it stores the scaling data.
  • results_pred : type(DatasetStorage) (dim: (:)) [inout]– Array of `DatasetStorage` objects that collect predicted properties (per structure and per atom) for later output or analysis.
  • ldo_force_trick : logical [in]– Controls which derivatives taken into account during the 4G/ee4G-HDNNPs force calculation. If `.false.`, only partial derivatives of electrostatic energy wrt atomic positions are taken into account. This means that we neglect the total force contributions lambda*d(A)/dR*q, dchi/dR, dJ/dR. Both, the short-range and the electrostatic contributions, are hence not complete. Defaults to `.true.` if not provided. Only meaningful if `calculate_forces` is `.true.` and `global_settings%nnp_generation == 4`.
  • ldo_short_range_force_trick : logical [in]– If `ldo_force_trick` is `.true.`, and this flag is `.false.`, the electrostatic energy contribution and forces are computed completely, while the short-range contributions still neglects the same terms mentions above.
  • ldo_elec_force_trick : logical [in]

Called By

proc~~predict_multiple_structures~~CalledByGraph proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~predict_multiple_structures proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~predict_multiple_structures proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~predict_all_chunks proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode