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mod_feature_map_scaling_all_chunks

Lines: 149 | Visibility: private

Read/Calculate statistical information for the features and the model predictions.

They may be used to properly initialize the model parameters and to scale/center the features. This are mainly wrapper routines which work on a whole dataset. Author: Moritz R. Schäfer

Dependencies

Uses

module~~mod_feature_map_scaling_all_chunks~~UsesGraph module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_abstract_property_model mod_abstract_property_model module~mod_feature_map_scaling_all_chunks->module~mod_abstract_property_model module~mod_cost_epoch mod_cost_epoch module~mod_feature_map_scaling_all_chunks->module~mod_cost_epoch module~mod_cutoff_function mod_cutoff_function module~mod_feature_map_scaling_all_chunks->module~mod_cutoff_function module~mod_dataloader_file mod_dataloader_file module~mod_feature_map_scaling_all_chunks->module~mod_dataloader_file module~mod_ee4g_feature_calculator mod_ee4g_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_ee4g_feature_calculator module~mod_feature_calculator mod_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator module~mod_feature_calculator_statistics mod_feature_calculator_statistics module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator_statistics module~mod_global_feature_calculator mod_global_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_global_feature_calculator module~mod_mpi mod_mpi module~mod_feature_map_scaling_all_chunks->module~mod_mpi module~mod_periodic_table mod_periodic_table module~mod_feature_map_scaling_all_chunks->module~mod_periodic_table module~mod_precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk module~mod_feature_map_scaling_all_chunks->module~mod_precalc_nl_deriv_features_single_chunk module~mod_prediction_statistics mod_prediction_statistics module~mod_feature_map_scaling_all_chunks->module~mod_prediction_statistics module~mod_qeq_feature_calculator mod_qeq_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_qeq_feature_calculator module~mod_settings mod_settings module~mod_feature_map_scaling_all_chunks->module~mod_settings module~mod_signal_handler mod_signal_handler module~mod_feature_map_scaling_all_chunks->module~mod_signal_handler module~mod_statistics_container mod_statistics_container module~mod_feature_map_scaling_all_chunks->module~mod_statistics_container module~mod_structure_batch_iterator mod_structure_batch_iterator module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator module~mod_structures mod_structures module~mod_feature_map_scaling_all_chunks->module~mod_structures module~mod_throw mod_throw module~mod_feature_map_scaling_all_chunks->module~mod_throw 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_precision mod_precision module~mod_abstract_property_model->module~mod_precision module~mod_random mod_random module~mod_abstract_property_model->module~mod_random module~mod_cost_epoch->module~mod_mpi module~mod_cost_epoch->module~mod_periodic_table module~mod_cost_epoch->module~mod_throw 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_dataset_storage mod_dataset_storage module~mod_cost_epoch->module~mod_dataset_storage module~mod_decorations mod_decorations module~mod_cost_epoch->module~mod_decorations module~mod_cost_epoch->module~mod_io module~mod_loss_abstract mod_loss_abstract module~mod_cost_epoch->module~mod_loss_abstract module~mod_cost_epoch->module~mod_precision module~mod_set_integer mod_set_integer module~mod_cost_epoch->module~mod_set_integer module~mod_timer mod_timer module~mod_cost_epoch->module~mod_timer 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_cutoff_function->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_mpi module~mod_dataloader_file->module~mod_periodic_table 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_dataloader_file->module~mod_io 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_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_ee4g_feature_calculator->module~mod_global_feature_calculator module~mod_ee4g_feature_calculator->module~mod_periodic_table 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_ee4g_feature_calculator->module~mod_feature_map_neighborlist 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_ee4g_feature_calculator->module~mod_precision 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_mpi module~mod_feature_calculator->module~mod_periodic_table 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_feature_map_neighborlist module~mod_feature_calculator->module~mod_io 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_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_calculator->module~mod_set_integer 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_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_feature_calculator_statistics->module~mod_path module~mod_scalingdata mod_scalingdata module~mod_feature_calculator_statistics->module~mod_scalingdata module~mod_global_feature_calculator->module~mod_periodic_table module~mod_global_feature_calculator->module~mod_statistics_container 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_free mod_free module~mod_global_feature_calculator->module~mod_free module~mod_global_atomic_descriptor mod_global_atomic_descriptor module~mod_global_feature_calculator->module~mod_global_atomic_descriptor module~mod_global_feature_statistics mod_global_feature_statistics 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_optional_args module~mod_global_feature_calculator->module~mod_precision module~mod_training_charge_equilibration mod_training_charge_equilibration module~mod_global_feature_calculator->module~mod_training_charge_equilibration module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 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_periodic_table->module~mod_precision module~mod_precalc_nl_deriv_features_single_chunk->module~mod_cutoff_function module~mod_precalc_nl_deriv_features_single_chunk->module~mod_dataloader_file module~mod_precalc_nl_deriv_features_single_chunk->module~mod_feature_calculator module~mod_precalc_nl_deriv_features_single_chunk->module~mod_mpi module~mod_precalc_nl_deriv_features_single_chunk->module~mod_settings module~mod_precalc_nl_deriv_features_single_chunk->module~mod_throw module~mod_precalc_nl_deriv_features_single_chunk->module~mod_memory_estimation module~mod_prediction_statistics->module~mod_abstract_property_model module~mod_prediction_statistics->module~mod_cutoff_function module~mod_prediction_statistics->module~mod_feature_calculator module~mod_prediction_statistics->module~mod_mpi module~mod_prediction_statistics->module~mod_periodic_table module~mod_prediction_statistics->module~mod_statistics_container module~mod_prediction_statistics->module~mod_structures module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_prediction_statistics->module~mod_calc_atomic_properties module~mod_prediction_statistics->module~mod_feature_map_neighborlist module~mod_get_max_num_output_properties mod_get_max_num_output_properties module~mod_prediction_statistics->module~mod_get_max_num_output_properties module~mod_qeq_feature_calculator->module~mod_global_feature_calculator module~mod_qeq_feature_calculator->module~mod_settings module~mod_qeq_feature_calculator->module~mod_structures module~mod_qeq_feature_calculator->module~mod_throw module~mod_qeq_feature_calculator->module~mod_inputnn module~mod_qeq_feature_calculator->module~mod_io module~mod_qeq_feature_calculator->module~mod_path module~mod_qeq_feature_calculator->module~mod_precision module~mod_qeq_feature_calculator->module~mod_training_charge_equilibration module~mod_settings->module~mod_periodic_table 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_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_statistics_container->module~mod_mpi module~mod_statistics_container->module~mod_periodic_table module~mod_statistics_container->module~mod_throw module~mod_statistics_container->module~mod_constants module~mod_statistics_container->module~mod_io module~mod_statistics_container->module~mod_precision module~mod_table mod_table module~mod_statistics_container->module~mod_table module~mod_structure_batch_iterator->module~mod_abstract_property_model module~mod_structure_batch_iterator->module~mod_feature_calculator module~mod_structure_batch_iterator->module~mod_global_feature_calculator 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_structure_batch_iterator->module~mod_databatcher module~mod_structure_batch_iterator->module~mod_feature_map_neighborlist module~mod_structure_batch_iterator->module~mod_get_max_num_output_properties module~mod_global_features_helper mod_global_features_helper 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_periodic_table 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_precision module~mod_structures_helper mod_structures_helper module~mod_structures->module~mod_structures_helper module~mod_throw->module~mod_mpi module~mod_throw->iso_c_binding iso_fortran_env iso_fortran_env module~mod_throw->iso_fortran_env module~mod_throw->module~mod_io module~mod_throw->module~mod_precision module~mod_throw->module~mod_sort 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_periodic_table module~mod_abstract_structure_data_file->module~mod_structures module~mod_abstract_structure_data_file->module~mod_dataset_storage module~mod_genericfile mod_genericfile module~mod_abstract_structure_data_file->module~mod_genericfile module~mod_angular_symmetry_function_3->module~mod_cutoff_function module~mod_angular_symmetry_function_3->module~mod_periodic_table 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_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_periodic_table 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_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_periodic_table 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_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_mpi module~mod_calc_atomic_properties->module~mod_periodic_table module~mod_calc_atomic_properties->module~mod_throw module~mod_calc_atomic_properties->module~mod_feature_map_neighborlist module~mod_calc_atomic_properties->module~mod_precision module~mod_calc_atomic_properties->module~mod_set_integer module~mod_calc_atomic_properties->module~mod_timer module~mod_forward_batched mod_forward_batched module~mod_calc_atomic_properties->module~mod_forward_batched module~mod_committee_helper->module~mod_settings module~mod_committee_helper->module~mod_io 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_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_data_container->module~mod_throw module~mod_data_container->module~mod_io module~mod_data_container->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_databatcher->module~mod_random module~mod_dataset_storage->module~mod_mpi module~mod_dataset_storage->mod_property_list module~mod_dataset_storage->module~mod_sort module~mod_storage_container mod_storage_container module~mod_dataset_storage->module~mod_storage_container module~mod_decorations->module~mod_throw module~mod_decorations->module~mod_io module~mod_decorations->module~mod_precision module~mod_dubious_feature_map_handler->module~mod_throw 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_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_mpi module~mod_element->module~mod_periodic_table 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_decorations module~mod_element->module~mod_dubious_feature_map_handler 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_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_periodic_table module~mod_extrapolation_warning->module~mod_throw module~mod_extrapolation_warning->iso_c_binding 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_structures module~mod_feature_map->module~mod_throw module~mod_feature_map->module~mod_feature_map_neighborlist module~mod_feature_map->module~mod_io 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_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_io 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_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_atomic_descriptor->module~mod_optional_args module~mod_global_atomic_descriptor->module~mod_precision module~mod_global_feature_statistics->module~mod_periodic_table module~mod_global_feature_statistics->module~mod_statistics_container module~mod_global_feature_statistics->module~mod_throw module~mod_global_feature_statistics->module~mod_free module~mod_global_feature_statistics->module~mod_io module~mod_global_feature_statistics->module~mod_precision module~mod_statisticsfile mod_statisticsfile module~mod_global_feature_statistics->module~mod_statisticsfile module~mod_global_features_helper->module~mod_feature_calculator module~mod_global_features_helper->module~mod_global_feature_calculator module~mod_global_features_helper->module~mod_structures module~mod_global_features_helper->module~mod_extrapolation_warning module~mod_global_features_helper->module~mod_global_feature_statistics module~mod_global_features_helper->module~mod_precision module~mod_global_warning->module~mod_throw module~mod_global_warning->module~mod_io module~mod_global_warning->module~mod_abstract_warning module~mod_initialize_array->module~mod_mpi module~mod_initialize_array->module~mod_throw module~mod_initialize_array->module~mod_io 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_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->iso_fortran_env module~mod_io->module~mod_optional_args module~mod_io->module~mod_precision 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_loss_abstract->module~mod_mpi module~mod_loss_abstract->module~mod_precision module~mod_memory_estimation->module~mod_feature_calculator module~mod_memory_estimation->module~mod_mpi module~mod_memory_estimation->module~mod_periodic_table 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_io module~mod_memory_estimation->module~mod_precision module~mod_memory_estimation->module~mod_table module~mod_outer_product->module~mod_linalg module~mod_outer_product->module~mod_precision 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_path->module~mod_io 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_periodic_table 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_io 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_periodic_table 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_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_scalingdata->module~mod_feature_calculator module~mod_scalingdata->module~mod_mpi module~mod_scalingdata->module~mod_periodic_table module~mod_scalingdata->module~mod_throw module~mod_scalingdata->module~mod_element module~mod_scalingdata->module~mod_io module~mod_scalingdata->module~mod_precision 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_structures_helper->module~mod_linalg module~mod_structures_helper->module~mod_precision module~mod_table->module~mod_throw module~mod_table->module~mod_decorations module~mod_table->module~mod_io module~mod_table->module~mod_precision module~mod_timer->module~mod_throw module~mod_timer->ieee_arithmetic module~mod_timer->module~mod_io module~mod_timer->module~mod_optional_args module~mod_timer->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_training_charge_equilibration->module~mod_precision module~mod_abstract_electrostatics mod_abstract_electrostatics module~mod_training_charge_equilibration->module~mod_abstract_electrostatics 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_write_headers->module~mod_abstract_property_model 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_decorations module~mod_write_headers->module~mod_io module~mod_write_headers->module~mod_timer 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_periodic_table 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_precision 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_genericfile module~mod_abstract_broadcast_file->module~mod_sanitize module~mod_abstract_electrostatics->module~mod_structures module~mod_abstract_electrostatics->module~mod_precision 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_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_io 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_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_io module~mod_abstractoptimizer->module~mod_loss_abstract module~mod_abstractoptimizer->module~mod_precision 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_cross_matrix->module~mod_linalg module~mod_cross_matrix->module~mod_precision module~mod_dynamic_double_array->module~mod_throw module~mod_dynamic_double_array->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_precision module~mod_ewald_summation->module~mod_abstract_electrostatics module~mod_ewald_summation->module~mod_pair_electrostatics module~mod_neighbor_grid mod_neighbor_grid module~mod_ewald_summation->module~mod_neighbor_grid module~mod_neighborlist_helper mod_neighborlist_helper module~mod_ewald_summation->module~mod_neighborlist_helper module~mod_fastmath->module~mod_precision module~mod_forward_batched->module~mod_abstract_property_model module~mod_forward_batched->module~mod_mpi module~mod_forward_batched->module~mod_periodic_table module~mod_forward_batched->module~mod_throw module~mod_forward_batched->module~mod_databatcher module~mod_forward_batched->module~mod_precision module~mod_genericfile->module~mod_mpi module~mod_genericfile->module~mod_throw module~mod_genericfile->module~mod_io module~mod_hash->module~mod_periodic_table module~mod_hash->module~mod_io module~mod_hash->module~mod_precision 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_io module~mod_neighborlist->module~mod_precision module~mod_neighborlist->module~mod_dynamic_double_array module~mod_neighborlist->module~mod_dynamic_int_array module~mod_neighborlist->module~mod_neighbor_grid module~mod_neighborlist->module~mod_neighborlist_helper module~mod_pair_electrostatics->module~mod_throw module~mod_pair_electrostatics->module~mod_constants module~mod_pair_electrostatics->module~mod_precision module~mod_pair_electrostatics->module~mod_abstract_electrostatics module~mod_parameter_file->module~mod_throw module~mod_parameter_file->module~mod_io module~mod_parameter_file->module~mod_precision module~mod_parameter_file->module~mod_abstract_broadcast_file module~mod_parameter_file->module~mod_nan_check module~mod_sanitize->module~mod_throw module~mod_set_character->module~mod_throw 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_mpi module~mod_storage_container->mod_property_list module~mod_storage_container->module~mod_io module~mod_storage_container->module~mod_sort 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_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_nan_check->module~mod_throw module~mod_nan_check->ieee_arithmetic module~mod_nan_check->module~mod_io module~mod_nan_check->module~mod_precision 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

Used By

module~~mod_feature_map_scaling_all_chunks~~UsedByGraph module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_feature_map_scaling_all_chunks program~runner RuNNer program~runner->module~mod_train_mode

Procedures Summary

Name Type Description
feature_scaling_and_prediction_statistics_all_chunks Subroutine Determine statistical information to properly initialize the features. This wrapper routine is...
determine_scaling_factor_and_centering_subtrahend_all_chunks Subroutine Determine the scaling factor and centering subtrahend for all features. They are set directly...
prediction_statistics_all_chunks Subroutine Collect statistical information about the model predictions for a whole dataset. This routine...

Procedure Details

subroutine feature_scaling_and_prediction_statistics_all_chunks

subroutine feature_scaling_and_prediction_statistics_all_chunks( &
    data_loader, &
    models, &
    feature_calculators, &
    cutoff_functions, &
    ids_train_test, &
    num_samples_train_test, &
    average_atomic_properties, &
    pred_property_statistics, &
    qeq_feature_calculators, &
    ee4g_feature_calculators &
)

Determine statistical information to properly initialize the features.

This wrapper routine is used to determine the scaling factor and centering subtrahend for all features and to collect statistical information about the model predictions for a whole dataset. If the features and their derivatives can be precomputed, this is also done in this routine.

Arguments

  • data_loader : type(FileDataLoader) [inout]– Data loader providing access to structures in chunks.
  • models : type(ModelPtr) (dim: (:,:)) [inout]– Array of all models. Must be initialized (via `initialize_parameters`) before calling this routine. The models are evaluated internally by this routine on the training dataset to collect prediction statistics (mean, standard deviation, range) for each element. These statistics are needed for certain weight initialization schemes (e.g., preconditioning). The routine does not modify model weights or biases; only forward passes are performed. The model's internal state is reset after each chunk. Dimensions: (num_committee_members, num_models).
  • feature_calculators : type(FeatureCalculator) (dim: (:)) [inout]– A list of all feature calculators.
  • cutoff_functions : type(CutoffFunctionPtr) (dim: (:)) [inout]– Array of cutoff functions used by the feature calculators.
  • ids_train_test : integer (dim: (:,:)) [in]– Indices of structures in train/test splits. Dimensions: (max_samples, num_splits = 2).
  • num_samples_train_test : integer (dim: (:)) [in]– Number of samples in each train/test split.
  • average_atomic_properties : logical (dim: (size(models,2))) [in]– Logical flag for each model indicating whether atomic properties should be averaged over all atoms in a structure.
  • pred_property_statistics : type(StatisticsContainer) (dim: (size(models,1),size(models,2))) [out]– Statistics containers for predicted properties of each committee member and model.
  • qeq_feature_calculators : type(QEqFeatureCalculator) (dim: (global_settings%num_committee_members)) [inout]– For 4G training, this is the calculator for the charge input features for each committee member. It must already contain the precomputed feature values (charges Q). Moreover, it may already contain the precomputed feature derivative values dQ/dR if there is enough memory to store them. This greatly speeds up training, so one should always aim for as much RAM as possible. Otherwise, dQ/dR is calculated on the fly for each structure batch and deallocated afterwards.
  • ee4g_feature_calculators : type(EE4GFeatureCalculator) (dim: (global_settings%num_committee_members)) [inout]– For ee4G training, this is the calculator for the electrostatic potential input features. See `qeq_feature_calculators` for more details.

Called By

proc~~feature_scaling_and_prediction_statistics_all_chunks~~CalledByGraph proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks program~runner RuNNer program~runner->proc~train_mode

subroutine determine_scaling_factor_and_centering_subtrahend_all_chunks

subroutine determine_scaling_factor_and_centering_subtrahend_all_chunks( &
    data_loader, &
    feature_calculators, &
    cutoff_functions, &
    ids_train_test, &
    num_samples_train_test &
)

Determine the scaling factor and centering subtrahend for all features.

They are set directly in the feature calculators. All further calculations of the features will be done with the scaled and centered values.

Arguments

  • data_loader : type(FileDataLoader) [inout]– Data loader providing access to structures in chunks.
  • feature_calculators : type(FeatureCalculator) (dim: (:)) [inout]– A list of all feature calculators. Scaling factors and centering subtrahends will be set directly in these objects.
  • cutoff_functions : type(CutoffFunctionPtr) (dim: (:)) [inout]– Array of cutoff functions used by the feature calculators.
  • ids_train_test : integer (dim: (:,:)) [in]– Indices of structures in train/test splits. Dimensions: (max_samples, num_splits = 2).
  • num_samples_train_test : integer (dim: (:)) [in]– Number of samples in each train/test split.

Called By

proc~~determine_scaling_factor_and_centering_subtrahend_all_chunks~3~~CalledByGraph proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks program~runner RuNNer program~runner->proc~train_mode

subroutine prediction_statistics_all_chunks

subroutine prediction_statistics_all_chunks( &
    data_loader, &
    models, &
    feature_calculators, &
    cutoff_functions, &
    ids_train_test, &
    num_samples_train_test, &
    average_atomic_properties, &
    pred_property_statistics, &
    qeq_feature_calculators, &
    ee4g_feature_calculators &
)

Collect statistical information about the model predictions for a whole dataset.

This routine is used to collect statistical information about the model which are needed for some weight initialization schemes. NOTE: A possible pitfall is to call this routine before the scaling factors and centering subtrahends have been determined. This will lead to wrong results. We should hence keep this routine private and only call it from a public wrapper routine which ensures that the scaling factors and centering subtrahends have been determined.

Arguments

  • data_loader : type(FileDataLoader) [inout]– Data loader providing access to structures in chunks.
  • models : type(ModelPtr) (dim: (:,:)) [inout]– Array of all models. Must be initialized (via `initialize_parameters`) before calling this routine. The models are evaluated internally by this routine on the training dataset to collect prediction statistics (mean, standard deviation, range) for each element. These statistics are needed for certain weight initialization schemes (e.g., preconditioning). The routine does not modify model weights or biases; only forward passes are performed. The model's internal state is reset after each chunk. Dimensions: (num_committee_members, num_models).
  • feature_calculators : type(FeatureCalculator) (dim: (:)) [inout]– A list of all feature calculators.
  • cutoff_functions : type(CutoffFunctionPtr) (dim: (:)) [inout]– Array of cutoff functions used by the feature calculators.
  • ids_train_test : integer (dim: (:,:)) [in]– Indices of structures in train/test splits. Dimensions: (max_samples, num_splits = 2).
  • num_samples_train_test : integer (dim: (:)) [in]– Number of samples in each train/test split.
  • average_atomic_properties : logical (dim: (size(models,2))) [in]– Logical flag for each model indicating whether atomic properties should be averaged over all atoms in a structure.
  • pred_property_statistics : type(StatisticsContainer) (dim: (size(models,1),size(models,2))) [out]– Statistics containers for predicted properties of each committee member and model.
  • qeq_feature_calculators : type(QEqFeatureCalculator) (dim: (global_settings%num_committee_members)) [inout]– For 4G training, this is the calculator for the charge input features for each committee member. It must already contain the precomputed feature values (charges Q). Moreover, it may already contain the precomputed feature derivative values dQ/dR if there is enough memory to store them. This greatly speeds up training, so one should always aim for as much RAM as possible. Otherwise, dQ/dR is calculated on the fly for each structure batch and deallocated afterwards.
  • ee4g_feature_calculators : type(EE4GFeatureCalculator) (dim: (global_settings%num_committee_members)) [inout]– For ee4G training, this is the calculator for the electrostatic potential input features. See `qeq_feature_calculators` for more details.

Called By

proc~~prediction_statistics_all_chunks~~CalledByGraph proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks program~runner RuNNer program~runner->proc~train_mode