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mod_precompute_features_all_chunks

Lines: 199 | Visibility: private

Calculate all features and feature derivatives for the given structures and write them to a file. @todo This is just the barebones workflow and still needs to be filled with life.

Dependencies

Uses

module~~mod_precompute_features_all_chunks~~UsesGraph module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks module~mod_cutoff_function mod_cutoff_function module~mod_precompute_features_all_chunks->module~mod_cutoff_function module~mod_data_container mod_data_container module~mod_precompute_features_all_chunks->module~mod_data_container module~mod_dataloader_file mod_dataloader_file module~mod_precompute_features_all_chunks->module~mod_dataloader_file module~mod_decorations mod_decorations module~mod_precompute_features_all_chunks->module~mod_decorations module~mod_feature_calculator mod_feature_calculator module~mod_precompute_features_all_chunks->module~mod_feature_calculator module~mod_feature_calculator_statistics mod_feature_calculator_statistics module~mod_precompute_features_all_chunks->module~mod_feature_calculator_statistics module~mod_featuredata mod_featuredata module~mod_precompute_features_all_chunks->module~mod_featuredata module~mod_io mod_io module~mod_precompute_features_all_chunks->module~mod_io module~mod_mpi mod_mpi module~mod_precompute_features_all_chunks->module~mod_mpi module~mod_path mod_path module~mod_precompute_features_all_chunks->module~mod_path module~mod_settings mod_settings module~mod_precompute_features_all_chunks->module~mod_settings module~mod_signal_handler mod_signal_handler module~mod_precompute_features_all_chunks->module~mod_signal_handler module~mod_structures mod_structures module~mod_precompute_features_all_chunks->module~mod_structures module~mod_throw mod_throw module~mod_precompute_features_all_chunks->module~mod_throw module~mod_train_test_split mod_train_test_split module~mod_precompute_features_all_chunks->module~mod_train_test_split module~mod_cutoff_function->module~mod_io 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_precision mod_precision module~mod_cutoff_function->module~mod_precision 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_cutoff_function module~mod_dataloader_file->module~mod_feature_calculator 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_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_feature_map_neighborlist mod_feature_map_neighborlist module~mod_dataloader_file->module~mod_feature_map_neighborlist module~mod_memory_estimation mod_memory_estimation module~mod_dataloader_file->module~mod_memory_estimation module~mod_optional_args mod_optional_args module~mod_dataloader_file->module~mod_optional_args module~mod_periodic_table mod_periodic_table module~mod_dataloader_file->module~mod_periodic_table module~mod_dataloader_file->module~mod_precision module~mod_split_and_assign mod_split_and_assign module~mod_dataloader_file->module~mod_split_and_assign module~mod_decorations->module~mod_io module~mod_decorations->module~mod_throw module~mod_decorations->module~mod_precision module~mod_feature_calculator->module~mod_cutoff_function module~mod_feature_calculator->module~mod_data_container module~mod_feature_calculator->module~mod_io module~mod_feature_calculator->module~mod_mpi module~mod_feature_calculator->module~mod_path 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_array_helpers mod_array_helpers 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_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_feature_map_neighborlist 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_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_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_calculator_statistics->module~mod_feature_calculator module~mod_feature_calculator_statistics->module~mod_mpi module~mod_feature_calculator_statistics->module~mod_path module~mod_feature_calculator_statistics->module~mod_settings module~mod_feature_calculator_statistics->module~mod_structures module~mod_dubious_feature_map_handler mod_dubious_feature_map_handler module~mod_feature_calculator_statistics->module~mod_dubious_feature_map_handler module~mod_feature_calculator_statistics->module~mod_feature_map_neighborlist module~mod_scalingdata mod_scalingdata module~mod_feature_calculator_statistics->module~mod_scalingdata module~mod_featuredata->module~mod_feature_calculator module~mod_featuredata->module~mod_io module~mod_featuredata->module~mod_mpi module~mod_featuredata->module~mod_throw module~mod_featuredata->module~mod_element module~mod_genericfile mod_genericfile module~mod_featuredata->module~mod_genericfile module~mod_featuredata->module~mod_periodic_table module~mod_featuredata->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_path->module~mod_io module~mod_settings->module~mod_io module~mod_settings->module~mod_throw module~mod_constants mod_constants 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_signal_handler->module~mod_mpi module~mod_signal_handler->module~mod_throw iso_c_binding iso_c_binding module~mod_signal_handler->iso_c_binding module~mod_global_warning mod_global_warning module~mod_signal_handler->module~mod_global_warning module~mod_signal_handler->module~mod_timer module~mod_write_headers mod_write_headers module~mod_signal_handler->module~mod_write_headers 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_sort mod_sort module~mod_throw->module~mod_sort module~mod_train_test_split->module~mod_decorations module~mod_train_test_split->module~mod_mpi module~mod_train_test_split->module~mod_path module~mod_train_test_split->module~mod_settings module~mod_train_test_split->module~mod_throw module~mod_cost_epoch mod_cost_epoch module~mod_train_test_split->module~mod_cost_epoch module~mod_train_test_split->module~mod_databatcher module~mod_dataset_storage mod_dataset_storage module~mod_train_test_split->module~mod_dataset_storage module~mod_train_test_split->module~mod_sort module~mod_split_data mod_split_data module~mod_train_test_split->module~mod_split_data module~mod_abstract_cutoff_function->module~mod_precision 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_dataset_storage module~mod_abstract_structure_data_file->module~mod_genericfile module~mod_abstract_structure_data_file->module~mod_periodic_table module~mod_angular_symmetry_function_3->module~mod_cutoff_function 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_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_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_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_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_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_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_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_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_constants->iso_c_binding module~mod_constants->module~mod_precision module~mod_cost_epoch->module~mod_decorations module~mod_cost_epoch->module~mod_io module~mod_cost_epoch->module~mod_mpi module~mod_cost_epoch->module~mod_throw module~mod_cost_epoch->module~mod_dataset_storage module~mod_cost_epoch->module~mod_periodic_table module~mod_cost_epoch->module~mod_precision module~mod_cost_epoch->module~mod_set_integer module~mod_cost_epoch->module~mod_timer ieee_arithmetic ieee_arithmetic module~mod_cost_epoch->ieee_arithmetic mod_property_list mod_property_list module~mod_cost_epoch->mod_property_list module~mod_committee_helper mod_committee_helper module~mod_cost_epoch->module~mod_committee_helper module~mod_loss_abstract mod_loss_abstract module~mod_cost_epoch->module~mod_loss_abstract module~mod_cpu_vendor->iso_c_binding 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_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_random mod_random module~mod_databatcher->module~mod_random module~mod_dataset_storage->module~mod_mpi module~mod_dataset_storage->module~mod_sort module~mod_dataset_storage->mod_property_list module~mod_storage_container mod_storage_container module~mod_dataset_storage->module~mod_storage_container module~mod_dubious_feature_map_handler->module~mod_decorations 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_dynamic_double_array mod_dynamic_double_array module~mod_dubious_feature_map_handler->module~mod_dynamic_double_array module~mod_dynamic_int_array mod_dynamic_int_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_element->module~mod_cutoff_function module~mod_element->module~mod_decorations module~mod_element->module~mod_io module~mod_element->module~mod_mpi 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_dubious_feature_map_handler 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_element->module~mod_set_integer module~mod_arrays_init mod_arrays_init module~mod_element->module~mod_arrays_init module~mod_element->module~mod_hash module~mod_set_character mod_set_character module~mod_element->module~mod_set_character module~mod_extrapolation_warning->module~mod_throw module~mod_extrapolation_warning->iso_c_binding module~mod_extrapolation_warning->module~mod_periodic_table module~mod_extrapolation_warning->module~mod_precision 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_io module~mod_feature_map->module~mod_structures module~mod_feature_map->module~mod_throw module~mod_feature_map->module~mod_feature_map_neighborlist 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_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_abstract_cutoff_function module~mod_feature_map_neighborlist->module~mod_constants module~mod_feature_map_neighborlist->module~mod_precision module~mod_feature_map_neighborlist->module~mod_timer module~mod_neighborlist mod_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist module~mod_genericfile->module~mod_io module~mod_genericfile->module~mod_mpi module~mod_genericfile->module~mod_throw module~mod_global_warning->module~mod_io module~mod_global_warning->module~mod_throw module~mod_global_warning->module~mod_abstract_warning 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_memory_estimation->module~mod_feature_calculator 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_feature_map_neighborlist module~mod_memory_estimation->module~mod_periodic_table module~mod_memory_estimation->module~mod_precision module~mod_table mod_table module~mod_memory_estimation->module~mod_table module~mod_overlap_matrix->module~mod_cutoff_function module~mod_overlap_matrix->module~mod_structures module~mod_overlap_matrix->module~mod_feature_map module~mod_overlap_matrix->module~mod_feature_map_neighborlist module~mod_overlap_matrix->module~mod_precision 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_precision->iso_c_binding module~mod_precision->iso_fortran_env module~mod_radial_symmetry_function_1->module~mod_cutoff_function 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_feature_map 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_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_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_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_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_scalingdata->module~mod_feature_calculator module~mod_scalingdata->module~mod_io module~mod_scalingdata->module~mod_mpi module~mod_scalingdata->module~mod_throw module~mod_scalingdata->module~mod_element module~mod_scalingdata->module~mod_periodic_table module~mod_scalingdata->module~mod_precision module~mod_abstract_broadcast_file mod_abstract_broadcast_file module~mod_scalingdata->module~mod_abstract_broadcast_file module~mod_set_integer->module~mod_throw module~mod_sort->module~mod_precision 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_split_data->module~mod_io module~mod_split_data->module~mod_mpi module~mod_split_data->module~mod_throw module~mod_split_data->module~mod_abstract_broadcast_file module~mod_structures_helper->module~mod_linalg module~mod_structures_helper->module~mod_precision module~mod_timer->module~mod_io module~mod_timer->module~mod_throw module~mod_timer->module~mod_optional_args module~mod_timer->module~mod_precision module~mod_timer->ieee_arithmetic module~mod_write_headers->module~mod_decorations module~mod_write_headers->module~mod_io module~mod_write_headers->module~mod_mpi module~mod_write_headers->module~mod_settings module~mod_write_headers->module~mod_throw module~mod_write_headers->module~mod_timer module~mod_abstract_property_model mod_abstract_property_model module~mod_write_headers->module~mod_abstract_property_model module~mod_abstractoptimizer mod_abstractoptimizer module~mod_write_headers->module~mod_abstractoptimizer module~mod_git_info mod_git_info module~mod_write_headers->module~mod_git_info module~mod_version mod_version module~mod_write_headers->module~mod_version module~cublas_wrapper->module~mod_settings module~cublas_wrapper->iso_c_binding module~mod_abstract_angular_symmetry_function->module~mod_structures 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_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_genericfile module~mod_abstract_broadcast_file->module~mod_sanitize 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_abstract_property_model->module~mod_array_helpers module~mod_abstract_property_model->module~mod_precision module~mod_abstract_property_model->module~mod_random module~mod_initialize_array mod_initialize_array module~mod_abstract_property_model->module~mod_initialize_array module~mod_abstract_radial_symmetry_function->module~mod_structures 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_abstract_symmetry_function 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_feature_map_neighborlist 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_abstractoptimizer->module~mod_io module~mod_abstractoptimizer->module~mod_mpi module~mod_abstractoptimizer->module~mod_settings module~mod_abstractoptimizer->module~mod_throw module~mod_abstractoptimizer->module~mod_global_warning module~mod_abstractoptimizer->module~mod_precision module~mod_abstractoptimizer->module~mod_loss_abstract module~mod_gradient_clipping mod_gradient_clipping module~mod_abstractoptimizer->module~mod_gradient_clipping module~mod_nan_check mod_nan_check module~mod_abstractoptimizer->module~mod_nan_check module~mod_arrays_init->module~mod_precision module~mod_committee_helper->module~mod_io module~mod_committee_helper->module~mod_settings module~mod_dynamic_double_array->module~mod_throw module~mod_dynamic_double_array->module~mod_precision module~mod_fastmath->module~mod_precision module~mod_hash->module~mod_io module~mod_hash->module~mod_periodic_table module~mod_hash->module~mod_precision module~mod_loss_abstract->module~mod_mpi module~mod_loss_abstract->module~mod_precision 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_neighborlist->module~mod_dynamic_double_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_random->module~mod_constants module~mod_random->module~mod_precision module~mod_sanitize->module~mod_throw module~mod_set_character->module~mod_throw module~mod_storage_container->module~mod_io module~mod_storage_container->module~mod_mpi 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_decorations module~mod_table->module~mod_io module~mod_table->module~mod_throw module~mod_table->module~mod_precision 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_electric_field_prefactor->module~mod_settings module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist module~mod_electric_field_prefactor->module~mod_precision module~mod_gradient_clipping->module~mod_settings module~mod_gradient_clipping->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_nan_check->module~mod_io module~mod_nan_check->module~mod_throw module~mod_nan_check->module~mod_precision module~mod_nan_check->ieee_arithmetic 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_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 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_parameter_file->module~mod_nan_check

Used By

module~~mod_precompute_features_all_chunks~~UsedByGraph module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks program~runner RuNNer program~runner->module~mod_precompute_features_all_chunks

Procedures Summary

Name Type Description
precompute_features_all_chunks Subroutine Precompute the features and feature_derivatives and dump them into files. features can be dumped...
write_features_structure Subroutine packs and writes the features and feature derivatives to an array for each structure and dumps...

Procedure Details

subroutine precompute_features_all_chunks

subroutine precompute_features_all_chunks( &
    calc_feature_derivatives, &
    format_binary, &
    format_ascii, &
    sum_images, &
    cutoff_functions, &
    feature_calculators, &
    data_loader &
)

Precompute the features and feature_derivatives and dump them into files. features can be dumped in human readable ascii format. Binaries can be loaded during training. derivatives are only calculated if the flag calc_feature_derivatives is true.

Arguments

  • calc_feature_derivatives : logical [in]– flag whether to calculate the feature derivtives
  • format_binary : logical [in]– whether to write the binary file
  • format_ascii : logical [in]– whether to write the ascii file
  • sum_images : logical [in]– whether to sum the contributions of the images for derivatives
  • cutoff_functions : type(CutoffFunctionPtr) (dim: (:)) [inout]– Global list of cutoff functions used when constructing neighbor lists and features. See RuNNer(program):cutoff_functions.
  • 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_loader : class(FileDataLoader) [inout]– Data loader object that handles reading structures from file. Must be initialized for the dataset to be computed. See RuNNer(program) for an example.

Called By

proc~~precompute_features_all_chunks~~CalledByGraph proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks program~runner RuNNer program~runner->proc~precompute_features_all_chunks

subroutine write_features_structure

subroutine write_features_structure( &
    data_loader, &
    id_on_process_atoms_in_structure, &
    struc_id, &
    feature_calculators, &
    file_features, &
    file_feature_derivatives, &
    feature_data, &
    format_binary, &
    format_ascii, &
    calc_feature_derivatives &
)

packs and writes the features and feature derivatives to an array for each structure and dumps them per structure

Arguments

  • data_loader : type(FileDataLoader) [in]– Data loader object that handles reading structures from file. Must be initialized for the dataset to be computed. Chunk already loaded. See RuNNer(program) and precompute_features_all_chunks for an example.
  • id_on_process_atoms_in_structure : integer (dim: (:)) [in]– The id on process for all atoms in current structure
  • struc_id : integer [in]– Global id of structure in dataset
  • feature_calculators : type(FeatureCalculator) (dim: (:)) [in]– Feature calculators (e.g. symmetry function evaluators) for each model. These must already be initialized and evaluated for the supplied structures and neighbor lists. See [RuNNer(program):feature_calculators] and precompute_features_all_chunks.
  • file_features : type(DataCont) (dim: (:))– binary files for features one for each feature calculator already created
  • file_feature_derivatives : type(DataCont) (dim: (:))– binary files for feature derivatives one for each feature calculator already created
  • feature_data : type(FeatureData) (dim: (:))– ascii files for features one for each feature calculator already created
  • format_binary : logical [in]– whether to write the binary file
  • format_ascii : logical [in]– whether to write the ascii file
  • calc_feature_derivatives : logical [in]– whether to calculate feature derivatives

Called By

proc~~write_features_structure~~CalledByGraph proc~write_features_structure mod_precompute_features_all_chunks::write_features_structure proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~write_features_structure program~runner RuNNer program~runner->proc~precompute_features_all_chunks