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mod_optional_args

Lines: 37 | Visibility: private

Helper routines to deal with optional arguments in fortran. author: Moritz R. Schaefer

Dependencies

Used By

module~~mod_optional_args~~UsedByGraph module~mod_optional_args mod_optional_args module~mod_abstract_property_list mod_abstract_property_list module~mod_abstract_property_list->module~mod_optional_args module~mod_throw mod_throw module~mod_abstract_property_list->module~mod_throw module~mod_cost_calculator mod_cost_calculator module~mod_cost_calculator->module~mod_optional_args module~mod_dataloader_file mod_dataloader_file module~mod_cost_calculator->module~mod_dataloader_file module~mod_io mod_io module~mod_cost_calculator->module~mod_io module~mod_timer mod_timer module~mod_cost_calculator->module~mod_timer module~mod_abstract_property_model mod_abstract_property_model module~mod_cost_calculator->module~mod_abstract_property_model module~mod_cost_epoch mod_cost_epoch module~mod_cost_calculator->module~mod_cost_epoch module~mod_decorations mod_decorations module~mod_cost_calculator->module~mod_decorations module~mod_path mod_path module~mod_cost_calculator->module~mod_path module~mod_periodic_table mod_periodic_table module~mod_cost_calculator->module~mod_periodic_table module~mod_cost_calculator->module~mod_throw module~mod_write_outfiles_training mod_write_outfiles_training module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_dataset_storage mod_dataset_storage module~mod_cost_calculator->module~mod_dataset_storage module~mod_dataloader_file->module~mod_optional_args module~mod_feature_calculator mod_feature_calculator module~mod_dataloader_file->module~mod_feature_calculator module~mod_dataloader_file->module~mod_io module~mod_cutoff_function mod_cutoff_function module~mod_dataloader_file->module~mod_cutoff_function 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_dataloader_file->module~mod_periodic_table 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_split_and_assign mod_split_and_assign module~mod_dataloader_file->module~mod_split_and_assign module~mod_structures mod_structures module~mod_dataloader_file->module~mod_structures module~mod_dense_layer mod_dense_layer module~mod_dense_layer->module~mod_optional_args module~mod_dense_layer->module~mod_io module~mod_dense_layer->module~mod_decorations module~mod_global_warning mod_global_warning module~mod_dense_layer->module~mod_global_warning module~mod_initialize_array mod_initialize_array module~mod_dense_layer->module~mod_initialize_array module~mod_nan_check mod_nan_check module~mod_dense_layer->module~mod_nan_check module~mod_dense_layer->module~mod_throw module~mod_activationfunctions mod_activationfunctions module~mod_dense_layer->module~mod_activationfunctions module~mod_linalg mod_linalg module~mod_dense_layer->module~mod_linalg module~mod_element mod_element module~mod_element->module~mod_optional_args module~mod_element->module~mod_io module~mod_element->module~mod_cutoff_function 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_feature_map mod_feature_map module~mod_element->module~mod_feature_map module~mod_hash mod_hash module~mod_element->module~mod_hash module~mod_element->module~mod_periodic_table module~mod_element->module~mod_throw module~mod_angular_symmetry_function_3 mod_angular_symmetry_function_3 module~mod_element->module~mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_9 mod_angular_symmetry_function_9 module~mod_element->module~mod_angular_symmetry_function_9 module~mod_radial_symmetry_function_2 mod_radial_symmetry_function_2 module~mod_element->module~mod_radial_symmetry_function_2 module~mod_set_character mod_set_character module~mod_element->module~mod_set_character module~mod_set_integer mod_set_integer module~mod_element->module~mod_set_integer module~mod_evaluate_4g_single_structure mod_evaluate_4g_single_structure module~mod_evaluate_4g_single_structure->module~mod_optional_args module~mod_evaluate_4g_single_structure->module~mod_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_timer module~mod_chain_features mod_chain_features module~mod_evaluate_4g_single_structure->module~mod_chain_features module~mod_ee4g_feature_calculator mod_ee4g_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_ee4g_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_feature_map_neighborlist module~mod_evaluate_4g_single_structure->module~mod_periodic_table module~mod_evaluate_4g_single_structure->module~mod_throw module~mod_abstract_charge_equilibration mod_abstract_charge_equilibration module~mod_evaluate_4g_single_structure->module~mod_abstract_charge_equilibration module~mod_evaluate_4g_single_structure->module~mod_structures module~mod_structures_helper mod_structures_helper module~mod_evaluate_4g_single_structure->module~mod_structures_helper module~mod_feature_calculator->module~mod_optional_args module~mod_feature_calculator->module~mod_element module~mod_feature_calculator->module~mod_io module~mod_feature_calculator->module~mod_timer module~mod_atomic_descriptor mod_atomic_descriptor module~mod_feature_calculator->module~mod_atomic_descriptor 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_feature_calculator->module~mod_feature_map module~mod_feature_calculator->module~mod_feature_map_neighborlist module~mod_feature_calculator->module~mod_path module~mod_feature_calculator->module~mod_periodic_table module~mod_radial_symmetry_function_1 mod_radial_symmetry_function_1 module~mod_feature_calculator->module~mod_radial_symmetry_function_1 module~mod_settings mod_settings module~mod_feature_calculator->module~mod_settings module~mod_feature_calculator->module~mod_throw 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_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_extrapolation_warning mod_extrapolation_warning module~mod_feature_calculator->module~mod_extrapolation_warning module~mod_overlap_matrix mod_overlap_matrix module~mod_feature_calculator->module~mod_overlap_matrix module~mod_feature_calculator->module~mod_radial_symmetry_function_2 module~mod_feature_calculator->module~mod_set_integer module~mod_feature_calculator->module~mod_structures module~mod_global_atomic_descriptor mod_global_atomic_descriptor module~mod_global_atomic_descriptor->module~mod_optional_args module~mod_global_feature_calculator mod_global_feature_calculator module~mod_global_feature_calculator->module~mod_optional_args module~mod_global_feature_calculator->module~mod_global_atomic_descriptor module~mod_global_feature_calculator->module~mod_io module~mod_training_charge_equilibration mod_training_charge_equilibration module~mod_global_feature_calculator->module~mod_training_charge_equilibration module~mod_global_feature_calculator->module~mod_data_container 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_periodic_table module~mod_statistics_container mod_statistics_container module~mod_global_feature_calculator->module~mod_statistics_container module~mod_global_feature_calculator->module~mod_throw module~mod_global_feature_calculator->module~mod_structures module~mod_inputdata mod_inputdata module~mod_inputdata->module~mod_optional_args module~mod_inputdata->module~mod_io module~mod_inputdata->module~mod_periodic_table module~mod_inputdata->module~mod_settings module~mod_inputdata->module~mod_throw module~mod_inputdata->module~mod_abstract_structure_data_file module~mod_inputdata->module~mod_array_helpers module~mod_inputdata->module~mod_structures module~mod_inputdata->module~mod_structures_helper module~mod_neighbor_grid mod_neighbor_grid module~mod_inputdata->module~mod_neighbor_grid module~mod_io->module~mod_optional_args module~mod_neural_network mod_neural_network module~mod_neural_network->module~mod_optional_args module~mod_neural_network->module~mod_io module~mod_neural_network->module~mod_decorations module~mod_layers mod_layers module~mod_neural_network->module~mod_layers module~mod_neural_network->module~mod_throw module~mod_neural_network->module~mod_activationfunctions module~mod_post_processing_4g_single_structure mod_post_processing_4g_single_structure module~mod_post_processing_4g_single_structure->module~mod_optional_args module~mod_post_processing_4g_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_4g_single_structure->module~mod_feature_calculator module~mod_post_processing_4g_single_structure->module~mod_ee4g_feature_calculator module~mod_post_processing_4g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_4g_single_structure->module~mod_throw module~mod_post_processing_4g_single_structure->module~mod_abstract_charge_equilibration module~mod_calc_screening mod_calc_screening module~mod_post_processing_4g_single_structure->module~mod_calc_screening module~mod_post_processing_4g_single_structure->module~mod_structures module~mod_predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_optional_args module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_feature_calculator module~mod_structure_batch_iterator mod_structure_batch_iterator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_abstract_property_model module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_qeq_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_predict_qeq_feature_calculator_single_structure module~mod_qeq_feature_calculator mod_qeq_feature_calculator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_qeq_feature_calculator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_settings module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_dataset_storage module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_structures module~mod_structure_batch_iterator->module~mod_optional_args 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_abstract_property_model module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_structure_batch_iterator->module~mod_calc_atomic_properties module~mod_structure_batch_iterator->module~mod_feature_map_neighborlist 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_settings module~mod_structure_batch_iterator->module~mod_throw module~mod_structure_batch_iterator->module~mod_databatcher 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_structures module~mod_timer->module~mod_optional_args module~mod_timer->module~mod_io module~mod_timer->module~mod_throw module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_loop_atomic_property->module~mod_optional_args module~mod_train_loop_atomic_property->module~mod_cost_calculator module~mod_train_loop_atomic_property->module~mod_dataloader_file module~mod_train_loop_atomic_property->module~mod_feature_calculator module~mod_train_loop_atomic_property->module~mod_io module~mod_train_loop_atomic_property->module~mod_timer module~mod_train_loop_atomic_property->module~mod_abstract_property_model module~mod_abstractoptimizer mod_abstractoptimizer module~mod_train_loop_atomic_property->module~mod_abstractoptimizer module~mod_train_loop_atomic_property->module~mod_cost_epoch module~mod_train_loop_atomic_property->module~mod_cutoff_function module~mod_train_loop_atomic_property->module~mod_decorations module~mod_initialize mod_initialize module~mod_train_loop_atomic_property->module~mod_initialize module~mod_output_files_and_cost mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_settings module~mod_signal_handler mod_signal_handler module~mod_train_loop_atomic_property->module~mod_signal_handler module~mod_train_loop_atomic_property->module~mod_throw module~mod_train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms module~mod_train_loop_atomic_property->module~mod_train_atomic_property_multiple_atoms module~mod_train_helpers mod_train_helpers module~mod_train_loop_atomic_property->module~mod_train_helpers module~mod_train_loop_atomic_property->module~mod_dataset_storage module~mod_train_loop_atomic_property->module~mod_structures module~mod_training_charge_equilibration->module~mod_optional_args module~mod_training_charge_equilibration->module~mod_data_container module~mod_training_charge_equilibration->module~mod_linalg module~mod_pair_electrostatics mod_pair_electrostatics module~mod_training_charge_equilibration->module~mod_pair_electrostatics module~mod_training_charge_equilibration->module~mod_structures 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_abstract_broadcast_file mod_abstract_broadcast_file module~mod_abstract_broadcast_file->module~mod_io module~mod_genericfile mod_genericfile module~mod_abstract_broadcast_file->module~mod_genericfile module~mod_abstract_broadcast_file->module~mod_throw module~mod_sanitize mod_sanitize module~mod_abstract_broadcast_file->module~mod_sanitize module~mod_abstract_flat_data mod_abstract_flat_data module~mod_abstract_flat_data->module~mod_io module~mod_abstract_flat_data->module~mod_throw module~mod_abstract_iterative_charge_equilibration mod_abstract_iterative_charge_equilibration module~mod_abstract_iterative_charge_equilibration->module~mod_io module~mod_abstract_iterative_charge_equilibration->module~mod_throw module~mod_abstract_iterative_charge_equilibration->module~mod_abstract_charge_equilibration module~mod_abstract_iterative_charge_equilibration->module~mod_pair_electrostatics module~mod_abstract_iterative_charge_equilibration->module~mod_abstract_electrostatics module~mod_abstract_kalman_filter mod_abstract_kalman_filter module~mod_abstract_kalman_filter->module~mod_io module~mod_abstract_kalman_filter->module~mod_abstractoptimizer module~mod_abstract_kalman_filter->module~mod_data_container module~mod_abstract_kalman_filter->module~mod_decorations module~mod_lossfunctions mod_lossfunctions module~mod_abstract_kalman_filter->module~mod_lossfunctions module~mod_parse_logical_keyword mod_parse_logical_keyword module~mod_abstract_kalman_filter->module~mod_parse_logical_keyword module~mod_abstract_kalman_filter->module~mod_path module~mod_abstract_kalman_filter->module~mod_throw module~mod_abstract_kalman_filter->module~mod_linalg module~mod_abstract_property_model->module~mod_io module~mod_abstract_property_model->module~mod_initialize_array 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_symmetry_function mod_abstract_symmetry_function module~mod_abstract_symmetry_function->module~mod_io 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_throw 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_abstract_symmetry_function->module~mod_structures module~mod_abstractoptimizer->module~mod_io module~mod_abstractoptimizer->module~mod_global_warning module~mod_abstractoptimizer->module~mod_nan_check module~mod_abstractoptimizer->module~mod_settings module~mod_abstractoptimizer->module~mod_throw module~mod_gradient_clipping mod_gradient_clipping module~mod_abstractoptimizer->module~mod_gradient_clipping module~mod_adam mod_adam module~mod_adam->module~mod_io module~mod_adam->module~mod_abstractoptimizer module~mod_adam->module~mod_decorations module~mod_adam->module~mod_lossfunctions module~mod_adam->module~mod_throw module~mod_learning_rate mod_learning_rate module~mod_adam->module~mod_learning_rate module~mod_atomic_descriptor->module~mod_element module~mod_atomic_descriptor->module~mod_structures module~mod_calc_atomic_properties->module~mod_feature_calculator module~mod_calc_atomic_properties->module~mod_timer module~mod_calc_atomic_properties->module~mod_abstract_property_model module~mod_calc_atomic_properties->module~mod_feature_map_neighborlist module~mod_calc_atomic_properties->module~mod_periodic_table module~mod_calc_atomic_properties->module~mod_throw module~mod_forward_batched mod_forward_batched module~mod_calc_atomic_properties->module~mod_forward_batched module~mod_calc_atomic_properties->module~mod_set_integer module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_calculate_coulomb_matrix->module~mod_io module~mod_calculate_coulomb_matrix->module~mod_training_charge_equilibration module~mod_calculate_coulomb_matrix->module~mod_data_container module~mod_calculate_coulomb_matrix->module~mod_decorations module~mod_calculate_coulomb_matrix->module~mod_path module~mod_calculate_coulomb_matrix->module~mod_settings module~mod_calculate_coulomb_matrix->module~mod_signal_handler module~mod_calculate_coulomb_matrix->module~mod_throw module~mod_chain_features->module~mod_feature_calculator module~mod_chain_features->module~mod_feature_map_neighborlist module~mod_committee_helper mod_committee_helper module~mod_committee_helper->module~mod_io module~mod_committee_helper->module~mod_settings module~mod_cost_epoch->module~mod_io module~mod_cost_epoch->module~mod_timer module~mod_cost_epoch->module~mod_committee_helper module~mod_cost_epoch->module~mod_decorations module~mod_cost_epoch->module~mod_periodic_table module~mod_cost_epoch->module~mod_throw module~mod_cost_epoch->module~mod_dataset_storage module~mod_cost_epoch->module~mod_set_integer module~mod_cutoff_function->module~mod_io module~mod_cutoff_function->module~mod_throw module~mod_cutoff_function_null mod_cutoff_function_null module~mod_cutoff_function->module~mod_cutoff_function_null module~mod_data_container->module~mod_io module~mod_data_container->module~mod_throw module~mod_dataset_statistics mod_dataset_statistics module~mod_dataset_statistics->module~mod_dataloader_file module~mod_dataset_statistics->module~mod_feature_calculator module~mod_dataset_statistics->module~mod_training_charge_equilibration module~mod_dataset_statistics->module~mod_abstract_property_model module~mod_dataset_statistics->module~mod_committee_helper module~mod_dataset_statistics->module~mod_data_container module~mod_dataset_statistics->module~mod_decorations module~mod_dataset_statistics->module~mod_periodic_table module~mod_dataset_statistics->module~mod_settings module~mod_dataset_statistics->module~mod_statistics_container module~mod_dataset_statistics->module~mod_throw module~mod_dataset_statistics->module~mod_dataset_storage module~mod_dataset_statistics->module~mod_forward_batched module~mod_dataset_statistics->module~mod_linalg module~mod_dataset_statistics->module~mod_structures module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks module~mod_dataset_statistics_chi_all_chunks->module~mod_dataloader_file module~mod_dataset_statistics_chi_all_chunks->module~mod_feature_calculator module~mod_dataset_statistics_chi_all_chunks->module~mod_training_charge_equilibration module~mod_dataset_statistics_chi_all_chunks->module~mod_abstract_property_model module~mod_dataset_statistics_chi_all_chunks->module~mod_cost_epoch module~mod_dataset_statistics_chi_all_chunks->module~mod_cutoff_function module~mod_dataset_statistics_chi_all_chunks->module~mod_data_container module~mod_dataset_statistics_chi_all_chunks->module~mod_dataset_statistics module~mod_dataset_statistics_chi_all_chunks->module~mod_periodic_table module~mod_dataset_statistics_chi_all_chunks->module~mod_settings module~mod_dataset_statistics_chi_all_chunks->module~mod_signal_handler module~mod_dataset_statistics_chi_all_chunks->module~mod_statistics_container module~mod_decorations->module~mod_io module~mod_decorations->module~mod_throw module~mod_dense_layer_with_single_activations mod_dense_layer_with_single_activations module~mod_dense_layer_with_single_activations->module~mod_dense_layer module~mod_dense_layer_with_single_activations->module~mod_io module~mod_dense_layer_with_single_activations->module~mod_decorations module~mod_dense_layer_with_single_activations->module~mod_global_warning module~mod_dense_layer_with_single_activations->module~mod_throw module~mod_dense_layer_with_single_activations->module~mod_activationfunctions module~mod_dense_layer_with_single_activations->module~mod_linalg module~mod_dubious_feature_map_handler->module~mod_io module~mod_dubious_feature_map_handler->module~mod_decorations module~mod_dubious_feature_map_handler->module~mod_throw module~mod_dynamic_double_array mod_dynamic_double_array module~mod_dubious_feature_map_handler->module~mod_dynamic_double_array module~mod_ee4g_feature_calculator->module~mod_global_feature_calculator module~mod_ee4g_feature_calculator->module~mod_io 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_path module~mod_ee4g_feature_calculator->module~mod_periodic_table module~mod_ee4g_feature_calculator->module~mod_settings module~mod_ee4g_feature_calculator->module~mod_throw module~mod_ee4g_feature_calculator->module~mod_structures module~mod_outer_product mod_outer_product module~mod_ee4g_feature_calculator->module~mod_outer_product module~mod_elemental_property_model mod_elemental_property_model module~mod_elemental_property_model->module~mod_io module~mod_elemental_property_model->module~mod_abstract_property_model module~mod_elemental_property_model->module~mod_decorations module~mod_elemental_property_model->module~mod_initialize_array module~mod_elemental_property_model->module~mod_periodic_table module~mod_elemental_property_model->module~mod_throw module~mod_elemental_property_model->module~mod_activationfunctions module~mod_elemental_property_model->module~mod_array_helpers module~mod_enforce_reading mod_enforce_reading module~mod_enforce_reading->module~mod_feature_calculator module~mod_enforce_reading->module~mod_global_feature_calculator module~mod_enforce_reading->module~mod_abstract_property_model module~mod_enforce_reading->module~mod_global_warning module~mod_enforce_reading->module~mod_settings module~mod_evaluate_electrostatics_3g_single_structure mod_evaluate_electrostatics_3g_single_structure module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_calculator module~mod_evaluate_electrostatics_3g_single_structure->module~mod_timer module~mod_evaluate_electrostatics_3g_single_structure->module~mod_chain_features module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_map_neighborlist module~mod_evaluate_electrostatics_3g_single_structure->module~mod_throw module~mod_evaluate_electrostatics_3g_single_structure->module~mod_abstract_electrostatics module~mod_feature_calc_interface mod_feature_calc_interface module~mod_feature_calc_interface->module~mod_timer module~mod_generic_interface mod_generic_interface module~mod_feature_calc_interface->module~mod_generic_interface module~mod_runner_interface mod_runner_interface module~mod_feature_calc_interface->module~mod_runner_interface module~mod_feature_calc_interface->module~mod_throw module~mod_feature_calculator_statistics mod_feature_calculator_statistics module~mod_feature_calculator_statistics->module~mod_feature_calculator 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_feature_calculator_statistics->module~mod_settings module~mod_feature_calculator_statistics->module~mod_structures module~mod_feature_map->module~mod_io module~mod_feature_map->module~mod_cutoff_function module~mod_feature_map->module~mod_feature_map_neighborlist module~mod_feature_map->module~mod_hash module~mod_feature_map->module~mod_throw module~mod_feature_map->module~mod_sanitize module~mod_feature_map->module~mod_structures module~mod_feature_map_neighborlist->module~mod_io module~mod_feature_map_neighborlist->module~mod_timer module~mod_neighborlist mod_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist module~mod_feature_map_neighborlist->module~mod_throw module~mod_feature_map_neighborlist->module~mod_structures module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_feature_map_scaling_all_chunks->module~mod_dataloader_file module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_global_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator module~mod_feature_map_scaling_all_chunks->module~mod_abstract_property_model module~mod_feature_map_scaling_all_chunks->module~mod_cost_epoch module~mod_feature_map_scaling_all_chunks->module~mod_cutoff_function module~mod_feature_map_scaling_all_chunks->module~mod_ee4g_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator_statistics 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_feature_map_scaling_all_chunks->module~mod_qeq_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_settings module~mod_feature_map_scaling_all_chunks->module~mod_signal_handler module~mod_feature_map_scaling_all_chunks->module~mod_statistics_container module~mod_feature_map_scaling_all_chunks->module~mod_throw module~mod_feature_map_scaling_all_chunks->module~mod_structures module~mod_featuredata mod_featuredata module~mod_featuredata->module~mod_element module~mod_featuredata->module~mod_feature_calculator module~mod_featuredata->module~mod_io module~mod_featuredata->module~mod_genericfile module~mod_featuredata->module~mod_periodic_table module~mod_featuredata->module~mod_throw module~mod_generic_interface->module~mod_timer module~mod_generic_interface->module~mod_feature_map_neighborlist module~mod_predict_single_structure mod_predict_single_structure module~mod_generic_interface->module~mod_predict_single_structure module~mod_generic_interface->module~mod_runner_interface module~mod_generic_interface->module~mod_settings module~mod_generic_interface->module~mod_throw module~mod_generic_interface->module~mod_structures module~mod_genericfile->module~mod_io module~mod_genericfile->module~mod_throw module~mod_global_feature_statistics->module~mod_io 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_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_global_feature_statistics module~mod_global_features_helper->module~mod_extrapolation_warning module~mod_global_features_helper->module~mod_structures module~mod_global_warning->module~mod_io module~mod_global_warning->module~mod_throw module~mod_gradient_descent mod_gradient_descent module~mod_gradient_descent->module~mod_io module~mod_gradient_descent->module~mod_abstractoptimizer module~mod_gradient_descent->module~mod_decorations module~mod_gradient_descent->module~mod_lossfunctions module~mod_gradient_descent->module~mod_throw module~mod_gradient_descent->module~mod_learning_rate module~mod_hash->module~mod_io module~mod_hash->module~mod_periodic_table module~mod_hdnn mod_hdnn module~mod_hdnn->module~mod_io module~mod_hdnn->module~mod_neural_network module~mod_hdnn->module~mod_abstract_property_model module~mod_hdnn->module~mod_decorations module~mod_hdnn->module~mod_global_warning module~mod_hdnn->module~mod_initialize_array module~mod_hdnn->module~mod_periodic_table module~mod_hdnn->module~mod_settings module~mod_hdnn->module~mod_throw module~mod_hdnn->module~mod_array_helpers module~mod_hirshfeld_vdw mod_hirshfeld_vdw module~mod_hirshfeld_vdw->module~mod_io module~mod_hirshfeld_vdw->module~mod_feature_map_neighborlist module~mod_hirshfeld_vdw->module~mod_periodic_table module~mod_hirshfeld_vdw->module~mod_throw module~mod_initialize->module~mod_abstract_property_list module~mod_initialize->module~mod_element module~mod_initialize->module~mod_feature_calculator module~mod_initialize->module~mod_io module~mod_initialize->module~mod_abstract_property_model module~mod_initialize->module~mod_abstractoptimizer module~mod_initialize->module~mod_committee_helper module~mod_initialize->module~mod_cutoff_function module~mod_initialize->module~mod_ee4g_feature_calculator module~mod_initialize->module~mod_elemental_property_model module~mod_initialize->module~mod_hdnn module~mod_initialize->module~mod_hirshfeld_vdw module~mod_initialize->module~mod_inputnn module~mod_initialize->module~mod_lossfunctions module~mod_optimizers mod_optimizers module~mod_initialize->module~mod_optimizers module~mod_initialize->module~mod_path module~mod_initialize->module~mod_periodic_table module~mod_initialize->module~mod_qeq_feature_calculator module~mod_initialize->module~mod_settings module~mod_initialize->module~mod_throw module~mod_two_body mod_two_body module~mod_initialize->module~mod_two_body module~mod_write_headers mod_write_headers module~mod_initialize->module~mod_write_headers module~mod_initialize->module~mod_abstract_charge_equilibration module~mod_initialize->module~mod_dataset_storage module~mod_iterative_charge_equilibration_cg mod_iterative_charge_equilibration_cg module~mod_initialize->module~mod_iterative_charge_equilibration_cg module~mod_iterative_charge_equilibration_sqnm mod_iterative_charge_equilibration_sqnm module~mod_initialize->module~mod_iterative_charge_equilibration_sqnm module~mod_initialize->module~mod_pair_electrostatics module~mod_pppm mod_pppm module~mod_initialize->module~mod_pppm module~mod_pw mod_pw module~mod_initialize->module~mod_pw module~mod_initialize->module~mod_set_integer module~mod_initialize->module~mod_abstract_electrostatics module~mod_direct_charge_equilibration mod_direct_charge_equilibration module~mod_initialize->module~mod_direct_charge_equilibration module~mod_initialize->module~mod_ewald_summation module~mod_initialize_array->module~mod_io module~mod_parameter_file mod_parameter_file module~mod_initialize_array->module~mod_parameter_file module~mod_initialize_array->module~mod_throw module~mod_input_layer mod_input_layer module~mod_input_layer->module~mod_io module~mod_input_layer->module~mod_decorations module~mod_input_layer->module~mod_throw module~mod_input_layer_with_activations mod_input_layer_with_activations module~mod_input_layer_with_activations->module~mod_io module~mod_input_layer_with_activations->module~mod_decorations module~mod_input_layer_with_activations->module~mod_global_warning module~mod_input_layer_with_activations->module~mod_input_layer module~mod_input_layer_with_activations->module~mod_throw module~mod_input_layer_with_activations->module~mod_activationfunctions module~mod_inputnn->module~mod_io module~mod_inputnn->module~mod_abstract_broadcast_file module~mod_inputnn->module~mod_throw module~mod_kalman_filter mod_kalman_filter module~mod_kalman_filter->module~mod_io module~mod_kalman_filter->module~mod_abstract_kalman_filter module~mod_kalman_filter->module~mod_abstractoptimizer module~mod_kalman_filter->module~mod_throw module~mod_kalman_filter_std mod_kalman_filter_std module~mod_kalman_filter_std->module~mod_io module~mod_kalman_filter_std->module~mod_abstract_kalman_filter module~mod_kalman_filter_std->module~mod_abstractoptimizer module~mod_kalman_filter_std->module~mod_parse_logical_keyword module~mod_kalman_filter_std->module~mod_throw module~mod_lammps_interface mod_lammps_interface module~mod_lammps_interface->module~mod_timer module~mod_lammps_interface->module~mod_cutoff_function module~mod_lammps_interface->module~mod_feature_map_neighborlist module~mod_lammps_interface->module~mod_runner_interface module~mod_runner_interface_bindings mod_runner_interface_bindings module~mod_lammps_interface->module~mod_runner_interface_bindings module~mod_lammps_interface->module~mod_throw module~mod_lammps_interface->module~mod_structures module~mod_layers->module~mod_dense_layer module~mod_layers->module~mod_dense_layer_with_single_activations module~mod_layers->module~mod_input_layer module~mod_layers->module~mod_input_layer_with_activations module~mod_lossfunctions->module~mod_io module~mod_lossfunctions->module~mod_throw module~mod_memory_estimation->module~mod_feature_calculator module~mod_memory_estimation->module~mod_io module~mod_memory_estimation->module~mod_feature_map_neighborlist module~mod_memory_estimation->module~mod_periodic_table module~mod_memory_estimation->module~mod_settings module~mod_table mod_table module~mod_memory_estimation->module~mod_table module~mod_memory_estimation->module~mod_throw module~mod_memory_estimation->module~mod_structures module~mod_nada_opt mod_nada_opt module~mod_nada_opt->module~mod_io module~mod_nada_opt->module~mod_abstractoptimizer module~mod_nada_opt->module~mod_decorations module~mod_nada_opt->module~mod_lossfunctions module~mod_nada_opt->module~mod_throw module~mod_nada_opt->module~mod_learning_rate module~mod_nan_check->module~mod_io module~mod_nan_check->module~mod_throw module~mod_neighborlist->module~mod_io module~mod_neighborlist->module~mod_settings module~mod_neighborlist->module~mod_throw module~mod_neighborlist->module~mod_dynamic_double_array module~mod_neighborlist->module~mod_structures module~mod_neighborlist_helper mod_neighborlist_helper module~mod_neighborlist->module~mod_neighborlist_helper module~mod_neighborlist->module~mod_neighbor_grid module~mod_optimizers->module~mod_io module~mod_optimizers->module~mod_abstractoptimizer module~mod_optimizers->module~mod_adam module~mod_optimizers->module~mod_gradient_descent module~mod_optimizers->module~mod_kalman_filter module~mod_optimizers->module~mod_kalman_filter_std module~mod_optimizers->module~mod_nada_opt module~mod_stochastic_gradient_descent mod_stochastic_gradient_descent module~mod_optimizers->module~mod_stochastic_gradient_descent module~mod_optimizers->module~mod_throw module~mod_output_files_and_cost->module~mod_cost_calculator module~mod_output_files_and_cost->module~mod_dataloader_file module~mod_output_files_and_cost->module~mod_feature_calculator module~mod_output_files_and_cost->module~mod_timer module~mod_output_files_and_cost->module~mod_abstract_property_model module~mod_output_files_and_cost->module~mod_cutoff_function module~mod_output_files_and_cost->module~mod_ee4g_feature_calculator module~mod_output_files_and_cost->module~mod_global_feature_statistics module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_output_files_and_cost->module~mod_predict_multiple_structures module~mod_output_files_and_cost->module~mod_settings module~mod_output_files_and_cost->module~mod_abstract_charge_equilibration module~mod_output_files_and_cost->module~mod_dataset_storage module~mod_output_files_and_cost->module~mod_abstract_electrostatics module~mod_output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator module~mod_output_files_and_cost_4g_charges->module~mod_dataloader_file module~mod_output_files_and_cost_4g_charges->module~mod_feature_calculator module~mod_output_files_and_cost_4g_charges->module~mod_training_charge_equilibration module~mod_output_files_and_cost_4g_charges->module~mod_abstract_property_model module~mod_output_files_and_cost_4g_charges->module~mod_cutoff_function module~mod_output_files_and_cost_4g_charges->module~mod_data_container module~mod_predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_charges->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_charges->module~mod_settings module~mod_output_files_and_cost_4g_charges->module~mod_dataset_storage module~mod_output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range module~mod_output_files_and_cost_4g_short_range->module~mod_cost_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_dataloader_file module~mod_output_files_and_cost_4g_short_range->module~mod_feature_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_global_feature_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_abstract_property_model module~mod_output_files_and_cost_4g_short_range->module~mod_cutoff_function module~mod_predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_settings module~mod_output_files_and_cost_4g_short_range->module~mod_dataset_storage module~mod_parameter_file->module~mod_io module~mod_parameter_file->module~mod_abstract_broadcast_file module~mod_parameter_file->module~mod_nan_check module~mod_parameter_file->module~mod_throw module~mod_parse_logical_keyword->module~mod_io module~mod_parse_logical_keyword->module~mod_throw 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_post_processing_2g_single_structure mod_post_processing_2g_single_structure module~mod_post_processing_2g_single_structure->module~mod_feature_calculator module~mod_post_processing_2g_single_structure->module~mod_timer module~mod_post_processing_2g_single_structure->module~mod_chain_features module~mod_post_processing_2g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_2g_single_structure->module~mod_periodic_table module~mod_post_processing_2g_single_structure->module~mod_structures module~mod_post_processing_3g_single_structure mod_post_processing_3g_single_structure module~mod_post_processing_3g_single_structure->module~mod_feature_calculator module~mod_post_processing_3g_single_structure->module~mod_evaluate_electrostatics_3g_single_structure module~mod_post_processing_3g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_3g_single_structure->module~mod_calc_screening module~mod_post_processing_3g_single_structure->module~mod_structures module~mod_post_processing_3g_single_structure->module~mod_abstract_electrostatics module~mod_post_processing_vdw_hirshfeld_single_structure mod_post_processing_vdw_hirshfeld_single_structure module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_calculator module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_chain_features 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_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_timer module~mod_post_processing_wrapper_single_structure->module~mod_abstract_property_model module~mod_post_processing_wrapper_single_structure->module~mod_calc_atomic_properties module~mod_post_processing_wrapper_single_structure->module~mod_ee4g_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_global_features_helper module~mod_post_processing_wrapper_single_structure->module~mod_hirshfeld_vdw module~mod_post_processing_wrapper_single_structure->module~mod_periodic_table module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_2g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_3g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_settings module~mod_post_processing_wrapper_single_structure->module~mod_throw module~mod_post_processing_wrapper_single_structure->module~mod_two_body module~mod_post_processing_wrapper_single_structure->module~mod_abstract_charge_equilibration module~mod_post_processing_wrapper_single_structure->module~mod_dataset_storage module~mod_store_atomic_property_single_structure mod_store_atomic_property_single_structure 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_abstract_electrostatics module~mod_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks module~mod_precalc_coulomb_matrix_all_chunks->module~mod_dataloader_file module~mod_precalc_coulomb_matrix_all_chunks->module~mod_feature_calculator module~mod_precalc_coulomb_matrix_all_chunks->module~mod_io module~mod_precalc_coulomb_matrix_all_chunks->module~mod_training_charge_equilibration module~mod_precalc_coulomb_matrix_all_chunks->module~mod_abstract_property_model module~mod_precalc_coulomb_matrix_all_chunks->module~mod_cutoff_function module~mod_precalc_coulomb_matrix_all_chunks->module~mod_data_container module~mod_precalc_coulomb_matrix_all_chunks->module~mod_path module~mod_precalc_coulomb_matrix_all_chunks->module~mod_periodic_table module~mod_precalc_coulomb_matrix_all_chunks->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_precalc_coulomb_matrix_all_chunks->module~mod_settings module~mod_precalc_coulomb_matrix_all_chunks->module~mod_forward_batched 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_cutoff_function module~mod_precalc_nl_deriv_features_single_chunk->module~mod_memory_estimation module~mod_precalc_nl_deriv_features_single_chunk->module~mod_settings module~mod_precalc_nl_deriv_features_single_chunk->module~mod_throw module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks module~mod_precompute_features_all_chunks->module~mod_dataloader_file module~mod_precompute_features_all_chunks->module~mod_feature_calculator module~mod_precompute_features_all_chunks->module~mod_io module~mod_precompute_features_all_chunks->module~mod_cutoff_function module~mod_precompute_features_all_chunks->module~mod_data_container module~mod_precompute_features_all_chunks->module~mod_decorations module~mod_precompute_features_all_chunks->module~mod_feature_calculator_statistics module~mod_precompute_features_all_chunks->module~mod_featuredata module~mod_precompute_features_all_chunks->module~mod_path module~mod_precompute_features_all_chunks->module~mod_settings module~mod_precompute_features_all_chunks->module~mod_signal_handler module~mod_precompute_features_all_chunks->module~mod_throw module~mod_precompute_features_all_chunks->module~mod_structures module~mod_train_test_split mod_train_test_split module~mod_precompute_features_all_chunks->module~mod_train_test_split module~mod_precompute_global_features_all_chunks mod_precompute_global_features_all_chunks module~mod_precompute_global_features_all_chunks->module~mod_dataloader_file module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_io module~mod_precompute_global_features_all_chunks->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_abstract_property_model module~mod_precompute_global_features_all_chunks->module~mod_cutoff_function module~mod_precompute_global_features_all_chunks->module~mod_data_container module~mod_precompute_global_features_all_chunks->module~mod_decorations module~mod_precompute_global_features_all_chunks->module~mod_ee4g_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator_statistics module~mod_predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_qeq_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_settings module~mod_precompute_global_features_all_chunks->module~mod_signal_handler module~mod_precompute_global_features_all_chunks->module~mod_throw module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_timer module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_training_charge_equilibration module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_abstract_property_model module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_data_container module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_settings module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_throw module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_databatcher module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_dataset_storage module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structures module~mod_predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_feature_calculator module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_feature_calculator module~mod_predict_4g_no_force_trick_single_structure->module~mod_abstract_property_model module~mod_predict_4g_no_force_trick_single_structure->module~mod_calc_atomic_properties module~mod_predict_4g_no_force_trick_single_structure->module~mod_feature_map_neighborlist module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_features_helper module~mod_predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_qeq_feature_calculator_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_qeq_feature_calculator module~mod_predict_4g_no_force_trick_single_structure->module~mod_settings module~mod_predict_4g_no_force_trick_single_structure->module~mod_structures module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_global_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_abstract_property_model module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_global_features_helper module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_settings module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_throw module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_databatcher module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_dataset_storage module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structures module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_global_feature_calculator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_feature_map_neighborlist module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_periodic_table module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_post_processing_2g_single_structure module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_structures module~mod_predict_all_chunks mod_predict_all_chunks module~mod_predict_all_chunks->module~mod_dataloader_file module~mod_predict_all_chunks->module~mod_feature_calculator module~mod_predict_all_chunks->module~mod_abstract_property_model module~mod_predict_all_chunks->module~mod_cutoff_function module~mod_predict_all_chunks->module~mod_hirshfeld_vdw module~mod_predict_all_chunks->module~mod_predict_multiple_structures module~mod_predict_all_chunks->module~mod_settings module~mod_predict_all_chunks->module~mod_signal_handler module~mod_predict_all_chunks->module~mod_two_body module~mod_predict_all_chunks->module~mod_abstract_charge_equilibration module~mod_predict_all_chunks->module~mod_dataset_storage module~mod_predict_all_chunks->module~mod_abstract_electrostatics module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_feature_calculator module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_cutoff_function module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_ee4g_feature_calculator module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_qeq_feature_calculator module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_settings module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_structures module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_dataloader_file module~mod_predict_mode->module~mod_feature_calculator module~mod_predict_mode->module~mod_io module~mod_predict_mode->module~mod_timer module~mod_predict_mode->module~mod_abstract_property_model module~mod_predict_mode->module~mod_cutoff_function module~mod_predict_mode->module~mod_decorations module~mod_predict_mode->module~mod_ee4g_feature_calculator module~mod_predict_mode->module~mod_enforce_reading module~mod_predict_mode->module~mod_feature_calculator_statistics module~mod_predict_mode->module~mod_global_feature_statistics module~mod_predict_mode->module~mod_hirshfeld_vdw module~mod_predict_mode->module~mod_initialize module~mod_predict_mode->module~mod_path module~mod_predict_mode->module~mod_periodic_table module~mod_predict_mode->module~mod_predict_multiple_structures module~mod_predict_mode->module~mod_qeq_feature_calculator module~mod_predict_mode->module~mod_settings module~mod_predict_mode->module~mod_signal_handler module~mod_predict_mode->module~mod_throw module~mod_predict_mode->module~mod_two_body module~mod_write_outfiles mod_write_outfiles module~mod_predict_mode->module~mod_write_outfiles module~mod_predict_mode->module~mod_abstract_charge_equilibration module~mod_predict_mode->module~mod_dataset_storage module~mod_predict_mode->module~mod_abstract_electrostatics module~mod_predict_multiple_structures->module~mod_feature_calculator module~mod_predict_multiple_structures->module~mod_io module~mod_predict_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_multiple_structures->module~mod_timer module~mod_predict_multiple_structures->module~mod_abstract_property_model module~mod_predict_multiple_structures->module~mod_ee4g_feature_calculator module~mod_predict_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_multiple_structures->module~mod_global_feature_statistics module~mod_predict_multiple_structures->module~mod_hirshfeld_vdw module~mod_predict_multiple_structures->module~mod_post_processing_wrapper_single_structure module~mod_predict_multiple_structures->module~mod_settings module~mod_predict_multiple_structures->module~mod_throw module~mod_predict_multiple_structures->module~mod_two_body module~mod_predict_multiple_structures->module~mod_abstract_charge_equilibration module~mod_predict_multiple_structures->module~mod_databatcher module~mod_predict_multiple_structures->module~mod_dataset_storage module~mod_predict_multiple_structures->module~mod_extrapolation_warning module~mod_predict_multiple_structures->module~mod_pair_electrostatics module~mod_predict_multiple_structures->module~mod_set_integer module~mod_predict_multiple_structures->module~mod_store_atomic_property_single_structure module~mod_predict_multiple_structures->module~mod_structures module~mod_predict_multiple_structures->module~mod_abstract_electrostatics module~mod_predict_qeq_feature_calculator_single_structure->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_training_charge_equilibration module~mod_predict_qeq_feature_calculator_single_structure->module~mod_chain_features module~mod_predict_qeq_feature_calculator_single_structure->module~mod_feature_map_neighborlist module~mod_predict_qeq_feature_calculator_single_structure->module~mod_qeq_feature_calculator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_settings module~mod_predict_qeq_feature_calculator_single_structure->module~mod_calc_screening module~mod_predict_qeq_feature_calculator_single_structure->module~mod_structures module~mod_predict_single_structure->module~mod_feature_calculator module~mod_predict_single_structure->module~mod_abstract_property_model module~mod_predict_single_structure->module~mod_calc_atomic_properties module~mod_predict_single_structure->module~mod_ee4g_feature_calculator module~mod_predict_single_structure->module~mod_feature_map_neighborlist module~mod_predict_single_structure->module~mod_global_feature_statistics module~mod_predict_single_structure->module~mod_hirshfeld_vdw module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure module~mod_predict_single_structure->module~mod_settings module~mod_predict_single_structure->module~mod_two_body module~mod_predict_single_structure->module~mod_abstract_charge_equilibration module~mod_predict_single_structure->module~mod_extrapolation_warning module~mod_predict_single_structure->module~mod_get_max_num_output_properties module~mod_predict_single_structure->module~mod_structures module~mod_predict_single_structure->module~mod_abstract_electrostatics module~mod_prediction_statistics->module~mod_feature_calculator module~mod_prediction_statistics->module~mod_abstract_property_model module~mod_prediction_statistics->module~mod_calc_atomic_properties module~mod_prediction_statistics->module~mod_cutoff_function module~mod_prediction_statistics->module~mod_feature_map_neighborlist module~mod_prediction_statistics->module~mod_periodic_table module~mod_prediction_statistics->module~mod_statistics_container module~mod_prediction_statistics->module~mod_get_max_num_output_properties module~mod_prediction_statistics->module~mod_structures module~mod_qeq_feature_calculator->module~mod_global_feature_calculator module~mod_qeq_feature_calculator->module~mod_io module~mod_qeq_feature_calculator->module~mod_training_charge_equilibration module~mod_qeq_feature_calculator->module~mod_inputnn module~mod_qeq_feature_calculator->module~mod_path module~mod_qeq_feature_calculator->module~mod_settings module~mod_qeq_feature_calculator->module~mod_throw module~mod_qeq_feature_calculator->module~mod_structures module~mod_radial_symmetry_function_1->module~mod_io 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_feature_map_neighborlist module~mod_radial_symmetry_function_1->module~mod_hash module~mod_radial_symmetry_function_1->module~mod_periodic_table module~mod_radial_symmetry_function_1->module~mod_throw 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_structures module~mod_runner_interface->module~mod_feature_calculator module~mod_runner_interface->module~mod_abstract_property_model module~mod_runner_interface->module~mod_cutoff_function module~mod_runner_interface->module~mod_ee4g_feature_calculator module~mod_runner_interface->module~mod_feature_map_neighborlist module~mod_runner_interface->module~mod_global_feature_statistics module~mod_runner_interface->module~mod_hirshfeld_vdw module~mod_runner_interface->module~mod_periodic_table module~mod_runner_interface->module~mod_settings module~mod_runner_interface->module~mod_throw module~mod_runner_interface->module~mod_two_body module~mod_runner_interface->module~mod_abstract_charge_equilibration module~mod_runner_interface->module~mod_structures module~mod_runner_interface->module~mod_abstract_electrostatics module~mod_runner_interface->module~mod_structures_helper module~mod_runner_interface_bindings->module~mod_evaluate_4g_single_structure module~mod_runner_interface_bindings->module~mod_feature_calculator module~mod_runner_interface_bindings->module~mod_io module~mod_runner_interface_bindings->module~mod_timer module~mod_runner_interface_bindings->module~mod_calc_atomic_properties module~mod_runner_interface_bindings->module~mod_cutoff_function module~mod_runner_interface_bindings->module~mod_enforce_reading module~mod_runner_interface_bindings->module~mod_evaluate_electrostatics_3g_single_structure module~mod_runner_interface_bindings->module~mod_feature_calculator_statistics module~mod_runner_interface_bindings->module~mod_global_features_helper module~mod_runner_interface_bindings->module~mod_hirshfeld_vdw module~mod_runner_interface_bindings->module~mod_initialize module~mod_runner_interface_bindings->module~mod_inputnn module~mod_runner_interface_bindings->module~mod_path module~mod_runner_interface_bindings->module~mod_periodic_table module~mod_runner_interface_bindings->module~mod_post_processing_2g_single_structure module~mod_runner_interface_bindings->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_runner_interface_bindings->module~mod_qeq_feature_calculator module~mod_runner_interface_bindings->module~mod_runner_interface module~mod_runner_interface_bindings->module~mod_settings module~mod_runner_interface_bindings->module~mod_throw module~mod_runner_interface_bindings->module~mod_two_body module~mod_runner_interface_bindings->module~mod_calc_screening module~mod_runner_interface_bindings->module~mod_extrapolation_warning module~mod_runner_interface_bindings->module~mod_get_max_num_output_properties module~mod_runner_interface_bindings->module~mod_structures_helper module~mod_scalingdata->module~mod_element module~mod_scalingdata->module~mod_feature_calculator module~mod_scalingdata->module~mod_io module~mod_scalingdata->module~mod_abstract_broadcast_file module~mod_scalingdata->module~mod_periodic_table module~mod_scalingdata->module~mod_throw module~mod_settings->module~mod_io module~mod_settings->module~mod_periodic_table module~mod_settings->module~mod_throw module~mod_signal_handler->module~mod_timer module~mod_signal_handler->module~mod_global_warning module~mod_signal_handler->module~mod_throw module~mod_signal_handler->module~mod_write_headers module~mod_split_data mod_split_data module~mod_split_data->module~mod_io module~mod_split_data->module~mod_abstract_broadcast_file module~mod_split_data->module~mod_throw module~mod_statistics_container->module~mod_io module~mod_statistics_container->module~mod_periodic_table module~mod_statistics_container->module~mod_table module~mod_statistics_container->module~mod_throw module~mod_stochastic_gradient_descent->module~mod_io module~mod_stochastic_gradient_descent->module~mod_abstractoptimizer module~mod_stochastic_gradient_descent->module~mod_decorations module~mod_stochastic_gradient_descent->module~mod_lossfunctions module~mod_stochastic_gradient_descent->module~mod_throw module~mod_stochastic_gradient_descent->module~mod_learning_rate module~mod_storage_container mod_storage_container module~mod_storage_container->module~mod_abstract_property_list module~mod_storage_container->module~mod_io module~mod_sum_out mod_sum_out module~mod_sum_out->module~mod_io module~mod_sum_out->module~mod_genericfile module~mod_sum_out->module~mod_storage_container module~mod_sum_out->module~mod_throw module~mod_table->module~mod_io module~mod_table->module~mod_decorations module~mod_table->module~mod_throw module~mod_throw->module~mod_io module~mod_train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch module~mod_train_4g_atomic_charges_structure_batch->module~mod_dataloader_file module~mod_train_4g_atomic_charges_structure_batch->module~mod_feature_calculator module~mod_train_4g_atomic_charges_structure_batch->module~mod_timer module~mod_train_4g_atomic_charges_structure_batch->module~mod_training_charge_equilibration module~mod_train_4g_atomic_charges_structure_batch->module~mod_abstract_property_model module~mod_train_4g_atomic_charges_structure_batch->module~mod_abstractoptimizer module~mod_train_4g_atomic_charges_structure_batch->module~mod_data_container module~mod_train_4g_atomic_charges_structure_batch->module~mod_periodic_table module~mod_train_4g_atomic_charges_structure_batch->module~mod_settings module~mod_train_4g_atomic_charges_structure_batch->module~mod_throw module~mod_train_4g_atomic_charges_structure_batch->module~mod_train_helpers module~mod_create_batches mod_create_batches module~mod_train_4g_atomic_charges_structure_batch->module~mod_create_batches module~mod_forward_backward_batched mod_forward_backward_batched module~mod_train_4g_atomic_charges_structure_batch->module~mod_forward_backward_batched module~mod_train_4g_atomic_charges_structure_batch->module~mod_forward_batched module~mod_train_4g_atomic_charges_structure_batch->module~mod_get_max_num_output_properties module~mod_train_atomic_property_multiple_atoms->module~mod_feature_calculator module~mod_train_atomic_property_multiple_atoms->module~mod_timer module~mod_train_atomic_property_multiple_atoms->module~mod_abstract_property_model module~mod_train_atomic_property_multiple_atoms->module~mod_abstractoptimizer module~mod_train_atomic_property_multiple_atoms->module~mod_periodic_table module~mod_train_atomic_property_multiple_atoms->module~mod_settings module~mod_train_atomic_property_multiple_atoms->module~mod_train_helpers module~mod_train_atomic_property_multiple_atoms->module~mod_create_batches module~mod_train_atomic_property_multiple_atoms->module~mod_databatcher module~mod_train_atomic_property_multiple_atoms->module~mod_forward_backward_batched module~mod_train_atomic_property_multiple_atoms->module~mod_forward_batched module~mod_train_atomic_property_multiple_atoms->module~mod_structures module~mod_train_energy_multiple_structures mod_train_energy_multiple_structures module~mod_train_energy_multiple_structures->module~mod_timer module~mod_train_energy_multiple_structures->module~mod_abstract_property_model module~mod_train_energy_multiple_structures->module~mod_abstractoptimizer module~mod_train_energy_multiple_structures->module~mod_initialize module~mod_train_energy_multiple_structures->module~mod_periodic_table module~mod_train_energy_multiple_structures->module~mod_settings module~mod_train_energy_multiple_structures->module~mod_throw module~mod_train_energy_multiple_structures->module~mod_train_helpers module~mod_train_energy_multiple_structures->module~mod_dataset_storage module~mod_train_energy_multiple_structures->module~mod_forward_backward_batched module~mod_train_energy_multiple_structures->module~mod_forward_batched module~mod_train_energy_multiple_structures->module~mod_get_max_num_output_properties module~mod_train_energy_multiple_structures->module~mod_structures module~mod_train_forces_multiple_structures mod_train_forces_multiple_structures module~mod_train_forces_multiple_structures->module~mod_timer module~mod_train_forces_multiple_structures->module~mod_abstract_property_model module~mod_train_forces_multiple_structures->module~mod_abstractoptimizer module~mod_train_forces_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_periodic_table module~mod_train_forces_multiple_structures->module~mod_settings module~mod_train_forces_multiple_structures->module~mod_throw module~mod_train_forces_multiple_structures->module~mod_train_energy_multiple_structures module~mod_train_forces_multiple_structures->module~mod_train_helpers module~mod_train_forces_multiple_structures->module~mod_dataset_storage module~mod_forward_backward_gradient_batched mod_forward_backward_gradient_batched module~mod_train_forces_multiple_structures->module~mod_forward_backward_gradient_batched module~mod_forward_gradient_batched mod_forward_gradient_batched module~mod_train_forces_multiple_structures->module~mod_forward_gradient_batched module~mod_train_forces_multiple_structures->module~mod_structures module~mod_train_helpers->module~mod_io module~mod_train_helpers->module~mod_abstract_property_model module~mod_train_helpers->module~mod_abstractoptimizer module~mod_train_helpers->module~mod_decorations module~mod_train_helpers->module~mod_global_warning module~mod_train_helpers->module~mod_periodic_table module~mod_train_helpers->module~mod_settings module~mod_train_helpers->module~mod_throw module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_loop_4g_charges->module~mod_cost_calculator module~mod_train_loop_4g_charges->module~mod_dataloader_file module~mod_train_loop_4g_charges->module~mod_feature_calculator module~mod_train_loop_4g_charges->module~mod_io module~mod_train_loop_4g_charges->module~mod_timer module~mod_train_loop_4g_charges->module~mod_training_charge_equilibration module~mod_train_loop_4g_charges->module~mod_abstract_property_model module~mod_train_loop_4g_charges->module~mod_abstractoptimizer module~mod_train_loop_4g_charges->module~mod_cost_epoch module~mod_train_loop_4g_charges->module~mod_cutoff_function module~mod_train_loop_4g_charges->module~mod_data_container module~mod_train_loop_4g_charges->module~mod_decorations module~mod_train_loop_4g_charges->module~mod_initialize module~mod_train_loop_4g_charges->module~mod_output_files_and_cost_4g_charges module~mod_train_loop_4g_charges->module~mod_settings module~mod_train_loop_4g_charges->module~mod_signal_handler module~mod_train_loop_4g_charges->module~mod_throw module~mod_train_loop_4g_charges->module~mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_4g_charges->module~mod_train_helpers module~mod_train_loop_4g_charges->module~mod_dataset_storage module~mod_train_loop_4g_charges->module~mod_structures module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_cost_calculator module~mod_train_loop_short_range->module~mod_dataloader_file module~mod_train_loop_short_range->module~mod_feature_calculator module~mod_train_loop_short_range->module~mod_global_feature_calculator module~mod_train_loop_short_range->module~mod_io module~mod_train_loop_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_timer module~mod_train_loop_short_range->module~mod_abstract_property_model module~mod_train_loop_short_range->module~mod_abstractoptimizer module~mod_train_loop_short_range->module~mod_cost_epoch module~mod_train_loop_short_range->module~mod_cutoff_function module~mod_train_loop_short_range->module~mod_decorations module~mod_train_loop_short_range->module~mod_ee4g_feature_calculator module~mod_train_loop_short_range->module~mod_global_feature_statistics module~mod_train_loop_short_range->module~mod_global_features_helper module~mod_train_loop_short_range->module~mod_initialize module~mod_train_loop_short_range->module~mod_output_files_and_cost module~mod_train_loop_short_range->module~mod_output_files_and_cost_4g_short_range module~mod_train_loop_short_range->module~mod_periodic_table module~mod_train_loop_short_range->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_qeq_feature_calculator module~mod_train_loop_short_range->module~mod_settings module~mod_train_loop_short_range->module~mod_signal_handler module~mod_train_loop_short_range->module~mod_throw module~mod_train_loop_short_range->module~mod_train_energy_multiple_structures module~mod_train_loop_short_range->module~mod_train_forces_multiple_structures module~mod_train_loop_short_range->module~mod_train_helpers module~mod_train_loop_short_range->module~mod_abstract_charge_equilibration module~mod_train_loop_short_range->module~mod_create_batches module~mod_train_loop_short_range->module~mod_dataset_storage module~mod_train_loop_short_range->module~mod_get_max_num_output_properties module~mod_train_loop_short_range->module~mod_set_integer module~mod_train_loop_short_range->module~mod_structures module~mod_train_loop_short_range->module~mod_abstract_electrostatics module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_dataloader_file module~mod_train_mode->module~mod_feature_calculator module~mod_train_mode->module~mod_global_feature_calculator module~mod_train_mode->module~mod_io module~mod_train_mode->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_mode->module~mod_timer module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_train_mode->module~mod_training_charge_equilibration module~mod_train_mode->module~mod_abstract_property_model module~mod_train_mode->module~mod_abstractoptimizer module~mod_train_mode->module~mod_cost_epoch module~mod_train_mode->module~mod_cutoff_function module~mod_train_mode->module~mod_data_container module~mod_train_mode->module~mod_dataset_statistics module~mod_train_mode->module~mod_dataset_statistics_chi_all_chunks module~mod_train_mode->module~mod_decorations module~mod_train_mode->module~mod_ee4g_feature_calculator module~mod_train_mode->module~mod_feature_calculator_statistics module~mod_train_mode->module~mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_initialize module~mod_train_mode->module~mod_lossfunctions module~mod_train_mode->module~mod_path module~mod_train_mode->module~mod_periodic_table module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_precalc_nl_deriv_features_single_chunk module~mod_train_mode->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_train_mode->module~mod_predict_all_chunks module~mod_train_mode->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_mode->module~mod_qeq_feature_calculator module~mod_train_mode->module~mod_settings module~mod_train_mode->module~mod_statistics_container module~mod_train_mode->module~mod_throw module~mod_train_mode->module~mod_train_loop_4g_charges module~mod_train_mode->module~mod_train_loop_short_range module~mod_train_mode->module~mod_two_body module~mod_train_mode->module~mod_write_outfiles_training module~mod_train_mode->module~mod_abstract_charge_equilibration module~mod_train_mode->module~mod_dataset_storage module~mod_train_mode->module~mod_train_test_split module~mod_train_mode->module~mod_abstract_electrostatics module~mod_two_body->module~mod_dataloader_file module~mod_two_body->module~mod_io module~mod_two_body->module~mod_cutoff_function module~mod_two_body->module~mod_feature_map_neighborlist module~mod_two_body->module~mod_periodic_table module~mod_two_body->module~mod_settings module~mod_two_body->module~mod_throw module~mod_two_body->module~mod_dataset_storage module~mod_two_body->module~mod_structures module~mod_write_headers->module~mod_io module~mod_write_headers->module~mod_timer module~mod_write_headers->module~mod_abstract_property_model module~mod_write_headers->module~mod_abstractoptimizer module~mod_write_headers->module~mod_decorations module~mod_write_headers->module~mod_settings module~mod_write_headers->module~mod_throw module~mod_write_outfiles->module~mod_io module~mod_write_outfiles->module~mod_genericfile module~mod_write_outfiles->module~mod_initialize module~mod_write_outfiles->module~mod_sum_out module~mod_write_outfiles->module~mod_throw module~mod_write_outfiles->module~mod_dataset_storage module~mod_write_outfiles_training->module~mod_io module~mod_write_outfiles_training->module~mod_abstract_property_model module~mod_write_outfiles_training->module~mod_cost_epoch module~mod_write_outfiles_training->module~mod_genericfile module~mod_write_outfiles_training->module~mod_path module~mod_write_outfiles_training->module~mod_settings module~mod_write_outfiles_training->module~mod_write_outfiles module~mod_write_outfiles_training->module~mod_dataset_storage module~smod_initialize_from_file smod_initialize_from_file module~smod_initialize_from_file->module~mod_io module~smod_initialize_from_file->module~mod_global_warning module~smod_initialize_from_file->module~mod_inputnn module~smod_initialize_from_file->module~mod_periodic_table module~smod_initialize_from_file->module~mod_settings module~smod_initialize_from_file->module~mod_throw module~smod_original smod_original module~smod_original->module~mod_io module~smod_original->module~mod_throw module~smod_original->module~mod_overlap_matrix module~smod_settings_print smod_settings_print module~smod_settings_print->module~mod_io module~smod_settings_print->module~mod_periodic_table module~smod_settings_print->module~mod_settings module~smod_settings_print->module~mod_throw module~smod_smooth smod_smooth module~smod_smooth->module~mod_io module~smod_smooth->module~mod_throw module~smod_smooth->module~mod_overlap_matrix module~smod_validate_settings smod_validate_settings module~smod_validate_settings->module~mod_io module~smod_validate_settings->module~mod_global_warning module~smod_validate_settings->module~mod_settings module~smod_validate_settings->module~mod_throw program~runner RuNNer program~runner->module~mod_dataloader_file program~runner->module~mod_feature_calculator program~runner->module~mod_inputdata program~runner->module~mod_timer program~runner->module~mod_abstract_property_model program~runner->module~mod_abstractoptimizer program~runner->module~mod_calculate_coulomb_matrix program~runner->module~mod_cutoff_function program~runner->module~mod_ee4g_feature_calculator program~runner->module~mod_global_warning program~runner->module~mod_hirshfeld_vdw program~runner->module~mod_initialize program~runner->module~mod_lossfunctions program~runner->module~mod_path program~runner->module~mod_precompute_features_all_chunks program~runner->module~mod_precompute_global_features_all_chunks program~runner->module~mod_predict_mode program~runner->module~mod_qeq_feature_calculator program~runner->module~mod_settings program~runner->module~mod_signal_handler program~runner->module~mod_throw program~runner->module~mod_train_mode program~runner->module~mod_two_body program~runner->module~mod_write_headers module~cublas_wrapper cublas_wrapper program~runner->module~cublas_wrapper program~runner->module~mod_abstract_charge_equilibration module~mod_cmd_args mod_cmd_args program~runner->module~mod_cmd_args program~runner->module~mod_abstract_electrostatics module~cublas_wrapper->module~mod_settings module~mod_abstract_angular_symmetry_function mod_abstract_angular_symmetry_function module~mod_abstract_angular_symmetry_function->module~mod_abstract_symmetry_function 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_structures module~mod_abstract_charge_equilibration->module~mod_periodic_table module~mod_abstract_charge_equilibration->module~mod_structures module~mod_abstract_charge_equilibration->module~mod_abstract_electrostatics module~mod_abstract_radial_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_radial_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_radial_symmetry_function->module~mod_structures module~mod_abstract_structure_data_file->module~mod_genericfile module~mod_abstract_structure_data_file->module~mod_periodic_table module~mod_abstract_structure_data_file->module~mod_dataset_storage module~mod_abstract_structure_data_file->module~mod_structures module~mod_activationfunctions->module~mod_throw module~mod_analyse_a_prime_matrix_eigenvalues mod_analyse_a_prime_matrix_eigenvalues module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_abstract_property_model module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_periodic_table module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_pair_electrostatics module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_structures module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_abstract_electrostatics module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_direct_charge_equilibration module~mod_angular_symmetry_function_3->module~mod_abstract_symmetry_function 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_feature_map_neighborlist module~mod_angular_symmetry_function_3->module~mod_hash module~mod_angular_symmetry_function_3->module~mod_periodic_table module~mod_angular_symmetry_function_3->module~mod_throw module~mod_angular_symmetry_function_3->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_3->module~mod_structures module~mod_angular_symmetry_function_8->module~mod_abstract_symmetry_function 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_feature_map_neighborlist module~mod_angular_symmetry_function_8->module~mod_hash module~mod_angular_symmetry_function_8->module~mod_periodic_table module~mod_angular_symmetry_function_8->module~mod_throw module~mod_angular_symmetry_function_8->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_8->module~mod_structures module~mod_angular_symmetry_function_9->module~mod_abstract_symmetry_function 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_feature_map_neighborlist module~mod_angular_symmetry_function_9->module~mod_hash module~mod_angular_symmetry_function_9->module~mod_periodic_table module~mod_angular_symmetry_function_9->module~mod_throw module~mod_angular_symmetry_function_9->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_9->module~mod_structures module~mod_array_helpers->module~mod_throw module~mod_calc_screening->module~mod_feature_map_neighborlist module~mod_calc_screening->module~mod_structures module~mod_cmd_args->module~mod_path module~mod_cmd_args->module~mod_throw module~mod_create_batches->module~mod_periodic_table module~mod_create_batches->module~mod_databatcher module~mod_cutoff_function_null->module~mod_throw module~mod_databatcher->module~mod_throw module~mod_databatcher->module~mod_array_helpers module~mod_dataset_storage->module~mod_storage_container module~mod_dynamic_double_array->module~mod_throw module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist module~mod_electric_field_prefactor->module~mod_settings module~mod_extrapolation_warning->module~mod_periodic_table module~mod_extrapolation_warning->module~mod_throw module~mod_fft_potential mod_fft_potential module~mod_fft_potential->module~mod_throw module~mod_fft_potential->module~mod_linalg module~mod_fft_potential->module~mod_neighborlist_helper module~mod_fft_potential->module~mod_structures_helper module~mod_forward_backward_batched->module~mod_abstract_property_model module~mod_forward_backward_batched->module~mod_periodic_table module~mod_forward_backward_batched->module~mod_throw module~mod_forward_backward_batched->module~mod_databatcher module~mod_forward_backward_gradient_batched->module~mod_abstract_property_model module~mod_forward_backward_gradient_batched->module~mod_periodic_table module~mod_forward_backward_gradient_batched->module~mod_throw module~mod_forward_backward_gradient_batched->module~mod_databatcher module~mod_forward_batched->module~mod_abstract_property_model 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_gradient_batched->module~mod_abstract_property_model module~mod_forward_gradient_batched->module~mod_periodic_table module~mod_forward_gradient_batched->module~mod_databatcher module~mod_get_max_num_output_properties->module~mod_abstract_property_model module~mod_gradient_clipping->module~mod_settings module~mod_iterative_charge_equilibration_cg->module~mod_abstract_iterative_charge_equilibration module~mod_iterative_charge_equilibration_sqnm->module~mod_abstract_iterative_charge_equilibration module~sqnm sqnm module~mod_iterative_charge_equilibration_sqnm->module~sqnm module~mod_learning_rate->module~mod_abstractoptimizer module~mod_linalg->module~mod_settings module~mod_linalg->module~mod_throw module~mod_linalg->module~cublas_wrapper module~mod_overlap_matrix->module~mod_cutoff_function module~mod_overlap_matrix->module~mod_feature_map module~mod_overlap_matrix->module~mod_feature_map_neighborlist module~mod_overlap_matrix->module~mod_structures module~mod_pair_electrostatics->module~mod_throw module~mod_pair_electrostatics->module~mod_abstract_electrostatics module~mod_pppm->module~mod_throw module~mod_pppm->module~mod_linalg module~mod_pppm->module~mod_pair_electrostatics module~mod_pppm->module~mod_pw module~mod_pppm->module~mod_abstract_electrostatics module~mod_pppm->module~mod_ewald_summation module~mod_pppm->module~mod_outer_product module~mod_pppm->module~mod_neighbor_grid module~mod_pw->module~mod_throw module~mod_pw->module~mod_fft_potential module~mod_pw->module~mod_abstract_electrostatics module~mod_radial_symmetry_function_2->module~mod_abstract_symmetry_function 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_feature_map_neighborlist module~mod_radial_symmetry_function_2->module~mod_hash module~mod_radial_symmetry_function_2->module~mod_periodic_table module~mod_radial_symmetry_function_2->module~mod_throw module~mod_radial_symmetry_function_2->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_2->module~mod_structures module~mod_sanitize->module~mod_throw module~mod_set_character->module~mod_throw module~mod_set_integer->module~mod_throw module~mod_set_real mod_set_real module~mod_set_real->module~mod_throw module~mod_spin_prefactor->module~mod_feature_map_neighborlist module~mod_split_and_assign->module~mod_throw module~mod_statisticsfile->module~mod_abstract_broadcast_file module~mod_statisticsfile->module~mod_statistics_container module~mod_store_atomic_property_single_structure->module~mod_settings module~mod_store_atomic_property_single_structure->module~mod_dataset_storage module~mod_store_atomic_property_single_structure->module~mod_structures module~mod_structureout mod_structureout module~mod_structureout->module~mod_genericfile 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_linalg module~mod_structures->module~mod_structures_helper module~mod_sys mod_sys module~mod_sys->module~mod_throw module~mod_train_test_split->module~mod_cost_epoch module~mod_train_test_split->module~mod_decorations module~mod_train_test_split->module~mod_path module~mod_train_test_split->module~mod_settings module~mod_train_test_split->module~mod_split_data module~mod_train_test_split->module~mod_throw module~mod_train_test_split->module~mod_databatcher module~mod_train_test_split->module~mod_dataset_storage module~rocblas_wrapper rocblas_wrapper module~rocblas_wrapper->module~mod_settings module~smod_constructor smod_constructor module~smod_constructor->module~mod_periodic_table module~smod_constructor->module~mod_overlap_matrix module~mod_abstract_electrostatics->module~mod_structures module~mod_cross_matrix->module~mod_linalg module~mod_direct_charge_equilibration->module~mod_abstract_charge_equilibration module~mod_direct_charge_equilibration->module~mod_linalg module~mod_direct_charge_equilibration->module~mod_abstract_electrostatics module~mod_ewald_summation->module~mod_linalg module~mod_ewald_summation->module~mod_pair_electrostatics module~mod_ewald_summation->module~mod_abstract_electrostatics module~mod_ewald_summation->module~mod_neighborlist_helper module~mod_ewald_summation->module~mod_outer_product module~mod_ewald_summation->module~mod_neighbor_grid module~mod_neighborlist_helper->module~mod_linalg module~mod_outer_product->module~mod_linalg module~mod_structures_helper->module~mod_linalg module~smod_atom_overlap smod_atom_overlap module~smod_atom_overlap->module~mod_overlap_matrix module~smod_cache smod_cache module~smod_cache->module~mod_overlap_matrix module~smod_eigenval_and_vectors smod_eigenval_and_vectors module~smod_eigenval_and_vectors->module~mod_overlap_matrix module~smod_first_derivative smod_first_derivative module~smod_first_derivative->module~mod_overlap_matrix module~sqnm->module~mod_linalg proc~calc_lambda_q_derivatives mod_pw::PwCalculator%calc_lambda_q_derivatives proc~calc_lambda_q_derivatives->module~mod_linalg proc~calc_pw_energy mod_fft_potential::PWPotCalculator%calc_pw_energy proc~calc_pw_energy->module~mod_linalg proc~calc_pw_stress mod_fft_potential::PWPotCalculator%calc_pw_stress proc~calc_pw_stress->module~mod_linalg proc~rho_to_grid_grid mod_fft_potential::PWPotCalculator%rho_to_grid_grid proc~rho_to_grid_grid->module~mod_linalg module~mod_neighbor_grid->module~mod_neighborlist_helper module~mod_neighbor_grid->module~mod_structures_helper

Procedures Summary

Name Type Description
present_and_true Function Check if an optional argument is present and true. (defaults to false)
not_present_or_true Function Check if an optional argument is not present or true. (defaults to true)
optional_indices Function Return indices from 1 to n if no indices are given, otherwise return the given indices.
is_all_indices Function

Procedure Details

function present_and_true

function present_and_true( &
    l &
)

Check if an optional argument is present and true. (defaults to false)

Arguments

  • l : logical [in]

Called By

proc~~present_and_true~~CalledByGraph proc~present_and_true mod_optional_args::present_and_true proc~add_suffix mod_io::add_suffix proc~add_suffix->proc~present_and_true proc~free_atomic_list mod_feature_calculator::FeatureCalculator%free_atomic_list proc~free_atomic_list->proc~present_and_true proc~free_feature_derivatives mod_global_feature_calculator::GlobalFeatureCalculator%free_feature_derivatives proc~free_feature_derivatives->proc~present_and_true proc~get_gradients_wrt_parameters_denselayer mod_dense_layer::DenseLayer%get_gradients_wrt_parameters_denselayer proc~get_gradients_wrt_parameters_denselayer->proc~present_and_true proc~get_gradients_wrt_parameters_neuralnetwork mod_neural_network::NeuralNetwork%get_gradients_wrt_parameters_neuralnetwork proc~get_gradients_wrt_parameters_neuralnetwork->proc~present_and_true proc~get_gradients_wrt_parameters_neuralnetwork->proc~get_gradients_wrt_parameters_denselayer proc~get_parameters_denselayer mod_dense_layer::DenseLayer%get_parameters_denselayer proc~get_parameters_denselayer->proc~present_and_true proc~get_parameters_neuralnetwork mod_neural_network::NeuralNetwork%get_parameters_neuralnetwork proc~get_parameters_neuralnetwork->proc~present_and_true proc~get_parameters_neuralnetwork->proc~get_parameters_denselayer proc~initialize_cost_calculator mod_cost_calculator::CostCalculator%initialize_cost_calculator proc~initialize_cost_calculator->proc~present_and_true proc~initialize_cost_calculator_atomic_property mod_train_loop_atomic_property::initialize_cost_calculator_atomic_property proc~initialize_cost_calculator_atomic_property->proc~present_and_true proc~initialize_cost_calculator_atomic_property->proc~initialize_cost_calculator proc~initialize_from_arrays mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize_from_arrays proc~initialize_from_arrays->proc~present_and_true proc~initialize_from_featuremap_list_element mod_element::Element%initialize_from_featuremap_list_element proc~initialize_from_featuremap_list_element->proc~present_and_true proc~init~4 mod_structure_batch_iterator::StructureBatchIterator%init proc~init~4->proc~present_and_true proc~load_next_chunk mod_dataloader_file::FileDataLoader%load_next_chunk proc~load_next_chunk->proc~present_and_true proc~name2idx mod_abstract_property_list::AbstractPropertyList%name2idx proc~name2idx->proc~present_and_true proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~predict_qeq_feature_calculator_multiple_structures->proc~present_and_true proc~predict_qeq_feature_calculator_multiple_structures->proc~free_atomic_list proc~predict_qeq_feature_calculator_multiple_structures->proc~free_feature_derivatives proc~predict_qeq_feature_calculator_multiple_structures->proc~init~4 proc~predict_qeq_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure::predict_qeq_feature_calculator_single_structure proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_qeq_feature_calculator_single_structure proc~report_all mod_timer::TimerInfo%report_all proc~report_all->proc~present_and_true proc~reset_feature_calculator mod_feature_calculator::FeatureCalculator%reset_feature_calculator proc~reset_feature_calculator->proc~present_and_true proc~reset_feature_calculator->proc~free_atomic_list proc~set_parameters_denselayer mod_dense_layer::DenseLayer%set_parameters_denselayer proc~set_parameters_denselayer->proc~present_and_true proc~set_parameters_neuralnetwork mod_neural_network::NeuralNetwork%set_parameters_neuralnetwork proc~set_parameters_neuralnetwork->proc~present_and_true proc~set_parameters_neuralnetwork->proc~set_parameters_denselayer proc~tag2idx mod_abstract_property_list::AbstractPropertyList%tag2idx proc~tag2idx->proc~present_and_true proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~present_and_true proc~train_loop_atomic_property->proc~free_atomic_list proc~train_loop_atomic_property->proc~initialize_cost_calculator_atomic_property proc~train_loop_atomic_property->proc~load_next_chunk proc~check_signal_collective mod_signal_handler::check_signal_collective proc~train_loop_atomic_property->proc~check_signal_collective proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~train_loop_atomic_property->proc~output_files_and_cost none~initialize~3 mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize none~initialize~3->proc~initialize_from_arrays proc~initialize_from_structure mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize_from_structure none~initialize~3->proc~initialize_from_structure proc~check_signal_collective->proc~report_all proc~constructor_from_featuremap_list_element mod_element::constructor_from_featuremap_list_element proc~constructor_from_featuremap_list_element->proc~initialize_from_featuremap_list_element proc~constructor_from_file_feature_calculator mod_feature_calculator::constructor_from_file_feature_calculator proc~constructor_from_file_feature_calculator->proc~add_suffix proc~constructor_from_file_feature_calculator->proc~initialize_from_featuremap_list_element proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~dataset_statistics_chi_all_chunks->proc~load_next_chunk proc~dataset_statistics_chi_all_chunks->proc~reset_feature_calculator proc~dataset_statistics_chi_all_chunks->proc~check_signal_collective proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures 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~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~load_next_chunk proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~reset_feature_calculator proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~check_signal_collective proc~free_global_feature_derivatives mod_predict_4g_short_range_training_qeq_multiple_structures::free_global_feature_derivatives proc~free_global_feature_derivatives->proc~free_feature_derivatives proc~get_gradients_wrt_parameters_hdnn mod_hdnn::HDNN%get_gradients_wrt_parameters_hdnn proc~get_gradients_wrt_parameters_hdnn->proc~get_gradients_wrt_parameters_neuralnetwork proc~get_parameters_hdnn mod_hdnn::HDNN%get_parameters_hdnn proc~get_parameters_hdnn->proc~get_parameters_neuralnetwork proc~initialize_cost_calculator_4g_charge mod_train_loop_4g_charges::initialize_cost_calculator_4g_charge proc~initialize_cost_calculator_4g_charge->proc~initialize_cost_calculator proc~initialize_cost_calculator_short_range mod_train_loop_short_range::initialize_cost_calculator_short_range proc~initialize_cost_calculator_short_range->proc~initialize_cost_calculator proc~initialize_from_file_abstract_property_model mod_abstract_property_model::AbstractPropertyModel%initialize_from_file_abstract_property_model proc~initialize_from_file_abstract_property_model->proc~add_suffix proc~initialize_from_file_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%initialize_from_file_elemental_property_model proc~initialize_from_file_elemental_property_model->proc~add_suffix proc~initialize_from_file_elemental_property_model->proc~initialize_from_file_abstract_property_model proc~initialize_from_file_hdnn mod_hdnn::HDNN%initialize_from_file_hdnn proc~initialize_from_file_hdnn->proc~add_suffix proc~initialize_from_file_hdnn->proc~initialize_from_file_abstract_property_model proc~initialize_from_structure->proc~initialize_from_arrays proc~output_files_and_cost->proc~load_next_chunk proc~output_files_and_cost->proc~reset_feature_calculator proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~output_files_and_cost->proc~predict_multiple_structures proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~load_next_chunk proc~output_files_and_cost_4g_charges->proc~reset_feature_calculator proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~load_next_chunk proc~output_files_and_cost_4g_short_range->proc~reset_feature_calculator proc~predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures::predict_4g_short_range_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~precalc_coulomb_matrix_all_chunks->proc~load_next_chunk proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~precalc_nl_deriv_features_single_chunk->proc~load_next_chunk proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~load_next_chunk proc~precompute_coulomb_matrix_all_chunks->none~initialize~3 proc~precompute_coulomb_matrix_all_chunks->proc~check_signal_collective proc~create_chunks mod_dataloader_file::FileDataLoader%create_chunks proc~precompute_coulomb_matrix_all_chunks->proc~create_chunks proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~load_next_chunk proc~precompute_features_all_chunks->proc~reset_feature_calculator proc~precompute_features_all_chunks->proc~check_signal_collective proc~precompute_features_all_chunks->proc~create_chunks proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~load_next_chunk proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~precompute_global_features_all_chunks->proc~reset_feature_calculator proc~precompute_global_features_all_chunks->proc~check_signal_collective proc~precompute_global_features_all_chunks->proc~create_chunks proc~predict_4g_charges_training_qeq_multiple_structures->proc~free_atomic_list proc~predict_4g_charges_training_qeq_multiple_structures->proc~init~4 proc~predict_4g_charges_training_qeq_multiple_structures->none~initialize~3 proc~predict_4g_short_range_training_qeq_multiple_structures->proc~free_atomic_list proc~predict_4g_short_range_training_qeq_multiple_structures->proc~init~4 proc~predict_4g_short_range_training_qeq_multiple_structures->proc~free_global_feature_derivatives proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~predict_all_chunks->proc~load_next_chunk proc~predict_all_chunks->proc~reset_feature_calculator proc~predict_all_chunks->proc~check_signal_collective proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks mod_predict_ee4g_feature_calculator_multiple_structures::predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks->proc~load_next_chunk proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~load_next_chunk proc~predict_mode->proc~reset_feature_calculator proc~predict_mode->proc~check_signal_collective proc~predict_mode->proc~predict_multiple_structures proc~predict_mode->proc~create_chunks proc~predict_multiple_structures->proc~free_atomic_list proc~predict_multiple_structures->proc~init~4 proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~reset_feature_calculator proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~report_all proc~predict_structure_interface->proc~predict_single_structure proc~predict_two_body_all_chunks mod_two_body::TwoBodyCalculator%predict_two_body_all_chunks proc~predict_two_body_all_chunks->proc~load_next_chunk proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~free_atomic_list proc~prediction_statistics_all_chunks->proc~init~4 proc~prediction_statistics_all_chunks->proc~load_next_chunk proc~prediction_statistics_all_chunks->proc~reset_feature_calculator proc~prediction_statistics_all_chunks->proc~check_signal_collective proc~read_global_features_all_chunks mod_train_mode::read_global_features_all_chunks proc~read_global_features_all_chunks->proc~load_next_chunk proc~runner_interface_finalize_step mod_runner_interface_bindings::runner_interface_finalize_step proc~runner_interface_finalize_step->proc~report_all proc~runner_interface_reset mod_runner_interface_bindings::runner_interface_reset proc~runner_interface_reset->proc~reset_feature_calculator proc~runner_interface_reset->proc~runner_interface_finalize_step proc~set_num_structures_in_chunk_per_process mod_dataloader_file::FileDataLoader%set_num_structures_in_chunk_per_process proc~set_num_structures_in_chunk_per_process->proc~load_next_chunk proc~set_optimizer_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%set_optimizer_elemental_property_model proc~set_optimizer_elemental_property_model->proc~add_suffix proc~set_optimizer_hdnn mod_hdnn::HDNN%set_optimizer_hdnn proc~set_optimizer_hdnn->proc~add_suffix proc~set_parameters_hdnn mod_hdnn::HDNN%set_parameters_hdnn proc~set_parameters_hdnn->proc~set_parameters_neuralnetwork proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~free_atomic_list proc~train_loop_4g_charges->proc~load_next_chunk proc~train_loop_4g_charges->proc~reset_feature_calculator proc~train_loop_4g_charges->proc~check_signal_collective proc~train_loop_4g_charges->proc~initialize_cost_calculator_4g_charge proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~free_atomic_list proc~train_loop_short_range->proc~free_feature_derivatives proc~train_loop_short_range->proc~load_next_chunk proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~reset_feature_calculator proc~train_loop_short_range->proc~check_signal_collective proc~train_loop_short_range->proc~initialize_cost_calculator_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_mode->proc~precalc_coulomb_matrix_all_chunks proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~train_mode->proc~predict_all_chunks proc~train_mode->proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~train_mode->proc~predict_two_body_all_chunks proc~train_mode->proc~read_global_features_all_chunks proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_short_range proc~train_mode->proc~create_chunks proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~update_dataset_statistics_chi_multiple_structures->proc~free_atomic_list proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~free_atomic_list proc~write_parameters_to_file_hdnn mod_hdnn::HDNN%write_parameters_to_file_hdnn proc~write_parameters_to_file_hdnn->proc~get_parameters_neuralnetwork program~runner RuNNer program~runner->proc~report_all program~runner->proc~check_signal_collective program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode interface~element mod_element::Element interface~element->proc~constructor_from_featuremap_list_element interface~featurecalculator mod_feature_calculator::FeatureCalculator interface~featurecalculator->proc~constructor_from_file_feature_calculator proc~create_chunks->proc~set_num_structures_in_chunk_per_process proc~eval_qeq_feature_calculator mod_qeq_feature_calculator::QEqFeatureCalculator%eval_qeq_feature_calculator proc~eval_qeq_feature_calculator->none~initialize~3 proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~train_4g_atomic_charges_structure_batch->none~initialize~3 proc~evaluate_qeq_extra_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure::evaluate_qeq_extra_feature_calculator_single_structure proc~evaluate_qeq_extra_feature_calculator_single_structure->proc~eval_qeq_feature_calculator proc~predict_qeq_feature_calculator_single_structure->proc~evaluate_qeq_extra_feature_calculator_single_structure proc~predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure::predict_4g_no_force_trick_single_structure proc~predict_4g_no_force_trick_single_structure->proc~predict_qeq_feature_calculator_single_structure

function not_present_or_true

function not_present_or_true( &
    l &
)

Check if an optional argument is not present or true. (defaults to true)

Arguments

  • l : logical [in]

Called By

proc~~not_present_or_true~~CalledByGraph proc~not_present_or_true mod_optional_args::not_present_or_true proc~calculate_electrostatics_4g_single_structure_part_1 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_1 proc~calculate_electrostatics_4g_single_structure_part_1->proc~not_present_or_true proc~init~4 mod_structure_batch_iterator::StructureBatchIterator%init proc~init~4->proc~not_present_or_true proc~post_processing_4g_single_structure mod_post_processing_4g_single_structure::post_processing_4g_single_structure proc~post_processing_4g_single_structure->proc~not_present_or_true proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_1 proc~read_next_structure_inputdata mod_inputdata::InputData%read_next_structure_inputdata proc~read_next_structure_inputdata->proc~not_present_or_true proc~reset mod_global_atomic_descriptor::GlobalAtomicDescriptor%reset proc~reset->proc~not_present_or_true proc~free_feature_derivatives mod_global_feature_calculator::GlobalFeatureCalculator%free_feature_derivatives proc~free_feature_derivatives->proc~reset proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_4g_single_structure proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~init~4 proc~predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures::predict_4g_short_range_training_qeq_multiple_structures proc~predict_4g_short_range_training_qeq_multiple_structures->proc~init~4 proc~free_global_feature_derivatives mod_predict_4g_short_range_training_qeq_multiple_structures::free_global_feature_derivatives proc~predict_4g_short_range_training_qeq_multiple_structures->proc~free_global_feature_derivatives proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_multiple_structures->proc~init~4 proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~predict_qeq_feature_calculator_multiple_structures->proc~init~4 proc~predict_qeq_feature_calculator_multiple_structures->proc~free_feature_derivatives proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~init~4 proc~read_structures_inputdata mod_inputdata::InputData%read_structures_inputdata proc~read_structures_inputdata->proc~read_next_structure_inputdata proc~runner_interface_evaluate_electrostatics_4g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~calculate_electrostatics_4g_single_structure_part_1 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~free_global_feature_derivatives->proc~free_feature_derivatives proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~predict_multiple_structures proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_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~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~free_feature_derivatives proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~predict_all_chunks proc~train_mode->proc~train_loop_short_range proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_mode->proc~train_loop_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_mode->proc~train_loop_atomic_property proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->proc~output_files_and_cost program~runner RuNNer program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode

function optional_indices

function optional_indices( &
    n, &
    indices &
)

Return indices from 1 to n if no indices are given, otherwise return the given indices.

Arguments

  • n : integer [in]
  • indices : integer (dim: (:)) [in]

Called By

proc~~optional_indices~~CalledByGraph proc~optional_indices mod_optional_args::optional_indices proc~init~4 mod_structure_batch_iterator::StructureBatchIterator%init proc~init~4->proc~optional_indices proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~init~4 proc~predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures::predict_4g_short_range_training_qeq_multiple_structures proc~predict_4g_short_range_training_qeq_multiple_structures->proc~init~4 proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_multiple_structures->proc~init~4 proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~predict_qeq_feature_calculator_multiple_structures->proc~init~4 proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~init~4 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~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~predict_multiple_structures proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_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_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~predict_all_chunks proc~train_mode->proc~train_loop_short_range proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_mode->proc~train_loop_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_mode->proc~train_loop_atomic_property proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->proc~output_files_and_cost program~runner RuNNer program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode

function is_all_indices

function is_all_indices( &
    n, &
    indices &
)

Arguments

  • n : integer [in]
  • indices : integer (dim: (:)) [in]